#BEGIN			
!	ELMAM2 databank																								 Date 21.09.2010
!...............................................................................
! Changes:
!
! Date 21.09.2010
! Corrected TEXT entry for H115 & H116
!
! Date 06.09.2010
! Corrected the O105 chemical string  O2c[1o(1h)1c(xxx)] -> O2c[1o(1h)1c(X)]
!
! Date 02.09.2010
! Corrected the atom-type symbol of On[oc] to O107
!
! Date 10.06.2010
! Correction of O106 chemical string  O2c[1o(1c)1c(xxx)] -> O2c[1o(1c)1c(X)]     
!...............................................................................
!-------------------------------------------------------------------------------
! 													H Y D R O G E N
!-------------------------------------------------------------------------------

ATOM      H101  H       ZX    C   C   -   C        Hc[cc]                     56 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.083   
DIST_ESD       0.003   
KMD       1.15575 1.18064  0.918  0.000  0.000  0.000  0.145
KMD_ESD   0.01965 0.01174  0.051  0.000  0.000  0.000  0.018
QUA                        0.068  0.000  0.000  0.000  0.000
QUA_ESD                    0.017  0.000  0.000  0.000  0.000
TEXT      H-c aromatic atom

ATOM      H102  H       ZX    C   N   -   C        Hc[nx]                     15 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.083   
DIST_ESD       0.003   
KMD       1.16259 1.18123  0.857  0.000  0.000  0.000  0.138
KMD_ESD   0.01499 0.00590  0.045  0.000  0.000  0.000  0.021
QUA                        0.063  0.000  0.000  0.000  0.000
QUA_ESD                    0.013  0.000  0.000  0.000  0.000
WILDCARD  x=n|c;
TEXT      H-c(nc) or H-c(nn) atom

! H methyl
ATOM      H103  H       ZX    C   C   -   C        Hc[chh]                    11 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.062   
DIST_ESD       0.005   
KMD       1.15863 1.17706  0.959  0.000  0.000  0.000  0.141
KMD_ESD   0.01771 0.01584  0.036  0.000  0.000  0.000  0.025
QUA                        0.066  0.000  0.000  0.000  0.000
QUA_ESD                    0.018  0.000  0.000  0.000  0.000
TEXT      H methyl atom

ATOM      H104  H       ZX    C   C   -   C        Hc[cch]                    22 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.092   
DIST_ESD       0.002   
KMD       1.15970 1.18133  0.963  0.000  0.000  0.000  0.139
KMD_ESD   0.00889 0.00807  0.033  0.000  0.000  0.000  0.020
QUA                        0.065  0.000  0.000  0.000  0.000
QUA_ESD                    0.018  0.000  0.000  0.000  0.000
TEXT      H methylene atom

ATOM      H105  H       ZX    C   C   -   C        Hc[ccc]                     5  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.096   
DIST_ESD       0.004   
KMD       1.15079 1.18449  0.972  0.000  0.000  0.000  0.146
KMD_ESD   0.01495 0.00917  0.049  0.000  0.000  0.000  0.013
QUA                        0.070  0.000  0.000  0.000  0.000
QUA_ESD                    0.014  0.000  0.000  0.000  0.000
TEXT      H-c(c3) atom

ATOM      H106  H       ZX    C   N   -   C        Hc[nxh]                     9  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.091   
DIST_ESD       0.002   
KMD       1.15831 1.18378  0.972  0.000  0.000  0.000  0.155
KMD_ESD   0.00702 0.00959  0.019  0.000  0.000  0.000  0.019
QUA                        0.075  0.000  0.000  0.000  0.000
QUA_ESD                    0.026  0.000  0.000  0.000  0.000
WILDCARD	x=c|h;
TEXT      H-c(nch) atom

ATOM      H107  H       ZX    C   N   -   C        Hc[ncc]                    12 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.099   
DIST_ESD       0.001   
KMD       1.15926 1.18167  0.974  0.000  0.000  0.000  0.157
KMD_ESD   0.00606 0.00546  0.037  0.000  0.000  0.000  0.022
QUA                        0.078  0.000  0.000  0.000  0.000
QUA_ESD                    0.028  0.000  0.000  0.000  0.000
TEXT      H-c(ncc) atom

ATOM      H108   H       ZX    C   O   -   C        Hc[oxx]                   14 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.096   
DIST_ESD       0.004   
KMD       1.15027 1.18401  0.988  0.000  0.000  0.000  0.136
KMD_ESD   0.01159 0.00620  0.043  0.000  0.000  0.000  0.013
QUA                        0.076  0.000  0.000  0.000  0.000
QUA_ESD                    0.015  0.000  0.000  0.000  0.000
WILDCARD	x=n|c|h;
TEXT      H-c(occ) or H-c(och)

! TEMPORARY !
!!! H thio-methyl made from the H103 atom !!!
ATOM      H109T  H      ZX    C   S   -   C        Hc[shh]                    11 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.062   
DIST_ESD       0.005   
KMD       1.15863 1.17706  0.959  0.000  0.000  0.000  0.141
KMD_ESD   0.01771 0.01584  0.036  0.000  0.000  0.000  0.025
QUA                        0.066  0.000  0.000  0.000  0.000
QUA_ESD                    0.018  0.000  0.000  0.000  0.000
TEXT      H thio-methyl atom

! TEMPORARY !
!!! H thio-methylene atom made from H104 atom !!!
ATOM      H110T H       ZX    C   S   -   C        Hc[sch]                    22 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-C  1.092   
DIST_ESD       0.002   
KMD       1.15970 1.18133  0.963  0.000  0.000  0.000  0.139
KMD_ESD   0.00889 0.00807  0.033  0.000  0.000  0.000  0.020
QUA                        0.065  0.000  0.000  0.000  0.000
QUA_ESD                    0.018  0.000  0.000  0.000  0.000
TEXT      H thio-methylene atom

ATOM      H111    H       ZX    N   C   -   N        Hn[ch]                   14 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-N  1.010   
DIST_ESD       0.004   
KMD       1.17316 1.39492  0.761  0.000  0.000  0.000  0.135
KMD_ESD   0.02126 0.01034  0.047  0.000  0.000  0.000  0.012
QUA                        0.071  0.000  0.000  0.000  0.000
QUA_ESD                    0.022  0.000  0.000  0.000  0.000
TEXT      H-n(ch) atom

ATOM      H112  H       ZX    N   C   -   N        Hn[cc]                     19 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-N  1.009   
DIST_ESD       0.002   
KMD       1.16262 1.39946  0.802  0.000  0.000  0.000  0.132
KMD_ESD   0.01123 0.00391  0.055  0.000  0.000  0.000  0.015
QUA                        0.085  0.000  0.000  0.000  0.000
QUA_ESD                    0.019  0.000  0.000  0.000  0.000
TEXT      H-n peptide atom

ATOM      H113  H       ZX    N   C   -   N        Hn[chh]                    10 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-N  1.034   
DIST_ESD       0.003   
KMD       1.16243 1.40171  0.785  0.000  0.000  0.000  0.123
KMD_ESD   0.00644 0.01191  0.053  0.000  0.000  0.000  0.018
QUA                        0.077  0.000  0.000  0.000  0.000
QUA_ESD                    0.025  0.000  0.000  0.000  0.000
TEXT      H-n(chh) atom

ATOM      H114T H       ZX    O   H   -   O        Ho[h]                       1  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  H1_1  CONKAP  -  
DIST      H-O  0.967   
KMD       1.16156 1.49984  0.795  0.000  0.000  0.000  0.120
KMD_ESD   0.00277 0.00563  0.012  0.000  0.000  0.000  0.006
QUA                        0.102  0.000  0.000  0.000  0.000
QUA_ESD                    0.007  0.000  0.000  0.000  0.000
TEXT      H water atom

ATOM      H115  H       ZX    O   C   -   O        Ho[c]                      18 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-O  0.967   
DIST_ESD       0.002   
KMD       1.15590 1.49865  0.812  0.000  0.000  0.000  0.131
KMD_ESD   0.01801 0.00768  0.058  0.000  0.000  0.000  0.017
QUA                        0.096  0.000  0.000  0.000  0.000
QUA_ESD                    0.026  0.000  0.000  0.000  0.000
TEXT      H-o alcohol, phenol atom

!!! Important H116 made from H115
ATOM      H116T  H       ZX    S   C   -   S        Hs[c]                     18 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      H-S  0.967   
DIST_ESD       0.002   
KMD       1.15590 1.49865  0.812  0.000  0.000  0.000  0.131
KMD_ESD   0.01801 0.00768  0.058  0.000  0.000  0.000  0.017
QUA                        0.096  0.000  0.000  0.000  0.000
QUA_ESD                    0.026  0.000  0.000  0.000  0.000
TEXT      H-s thiol atom


!-------------------------------------------------------------------------------
! 															C A R B O N
!-------------------------------------------------------------------------------
!  															3 neighbours

ATOM      C301   C      bXY   C   C   -   CCH      C1.5c1.5c1h                74 
NBOND     3   CYCLE   6       CHIV    0.014  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-H  1.083   C-C  1.406   C-C  1.386   
DIST_ESD       0.004        0.015        0.012   
ANGL      C-C-H  120.9   C-C-H  118.8   C-C-C  120.2   
ANGL_ESD           0.9            1.0            1.2   
KMD       0.99891 0.93324  4.052  0.000  0.027  0.007  0.000
KMD_ESD   0.01238 0.03861  0.069  0.000  0.021  0.026  0.000
QUA                       -0.195  0.000  0.000 -0.011  0.008
QUA_ESD                    0.027  0.000  0.000  0.016  0.028
OCT          0.000  0.017  0.004  0.000  0.000 -0.272  0.001
OCT_ESD      0.000  0.010  0.014  0.000  0.000  0.030  0.015
TEXT      c-=C(-h)=-c atom

ATOM      C302T   C       bXY   C   C   -   CCC      Cc[cc]c[ch]c[ch]          3  
NBOND     3   CYCLE   6       CHIV    0.022  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-C  1.474   C-C  1.409   C-C  1.405   
DIST_ESD       0.005        0.006        0.006   
ANGL      C-C-C  121.2   C-C-C  120.8   C-C-C  118.0   
ANGL_ESD           0.2            0.7            0.9   
KMD       1.00789 0.92686  4.117  0.000  0.028  0.000  0.000
KMD_ESD   0.01408 0.04191  0.121  0.000  0.018  0.000  0.000
QUA                       -0.193  0.000  0.000 -0.022  0.000
QUA_ESD                    0.014  0.000  0.000  0.022  0.000
OCT          0.000  0.026  0.000  0.000  0.000 -0.275  0.000
OCT_ESD      0.000  0.005  0.000  0.000  0.000  0.021  0.000
TEXT      c-=C(=-c)=-c atom

ATOM      C303   C       bXY   C   C   -   CCC      Cc[xx]c[yy]c[ch]          11 
NBOND     3   CYCLE   6     CHIV    0.021  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-C  1.452   C-C  1.423   C-C  1.393   
DIST_ESD       0.025        0.021        0.016   
ANGL      C-C-C  123.3   C-C-C  119.4   C-C-C  117.2   
ANGL_ESD           3.8            0.7            3.8   
KMD       1.01127 0.92387  3.936  0.000  0.000 -0.002  0.000
KMD_ESD   0.00941 0.04936  0.111  0.000  0.041  0.005  0.000
QUA                       -0.149  0.000  0.000  0.009  0.000
QUA_ESD                    0.033  0.000  0.000  0.036  0.000
OCT          0.000 -0.008  0.000  0.000  0.000 -0.259 -0.008
OCT_ESD      0.000  0.019  0.002  0.000  0.000  0.038  0.019
WILDCARD  x=s|o|c;y=o|n|c|h;
TEXT      x-c-=C(=-c)=-c-x atom

! C2 + C3 => C4
ATOM      C304   C       bXY   C   C   -   CCC      Cc[xx]c[yy]c[ch]          14 
NBOND     3   CYCLE   6     CHIV    0.021  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-C  1.457   C-C  1.420   C-C  1.396   
DIST_ESD       0.024        0.020        0.015   
ANGL      C-C-C  122.9   C-C-C  119.7   C-C-C  117.4   
ANGL_ESD           3.4            0.9            3.3   
KMD       1.01068 0.92455  3.972  0.000  0.008 -0.002  0.000
KMD_ESD   0.00991 0.04613  0.132  0.000  0.037  0.005  0.000
QUA                       -0.161  0.000  0.000  0.001  0.000
QUA_ESD                    0.035  0.000  0.000  0.035  0.000
OCT          0.000  0.001  0.000  0.000  0.000 -0.264 -0.006
OCT_ESD      0.000  0.023  0.002  0.000  0.000  0.034  0.017
WILDCARD  x=s|o|c;y=o|n|c|h;
TEXT      x-c-=C(=-c)=-c-x atom

ATOM      C305   C       bXY   C   C   -   CCC      Cc[X]c[X]c[X]             12 
NBOND     3   CYCLE   6       CHIV    0.024  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-C  1.512   C-C  1.410   C-C  1.394   
DIST_ESD       0.009        0.021        0.013   
ANGL      C-C-C  121.8   C-C-C  120.3   C-C-C  117.9   
ANGL_ESD           0.8            0.7            0.5   
KMD       1.00157 0.94509  4.039  0.000  0.026 -0.003  0.000
KMD_ESD   0.01388 0.06757  0.123  0.000  0.019  0.019  0.000
QUA                       -0.188  0.000  0.000 -0.020  0.001
QUA_ESD                    0.031  0.000  0.000  0.022  0.012
OCT          0.000  0.011  0.009  0.000  0.000 -0.278  0.001
OCT_ESD      0.000  0.037  0.022  0.000  0.000  0.029  0.012
WILDCARD  X=o|n|c|h;
TEXT      c-=C(-c)=-c atom

ATOM      C306  C       bXY   N   C   -   NCH      Cnch                       13 
NBOND     3   CYCLE   6       CHIV    0.026  CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-N  1.352   C-H  1.082   C-C  1.388   
DIST_ESD       0.034        0.003        0.034   
ANGL      N-C-H  117.7   N-C-C  117.5   C-C-H  124.7   
ANGL_ESD           3.7            6.5            5.3   
KMD       1.00045 0.91902  4.138  0.000  0.004  0.041  0.000
KMD_ESD   0.01284 0.04507  0.155  0.000  0.027  0.078  0.000
QUA                       -0.229  0.000  0.000  0.002  0.033
QUA_ESD                    0.056  0.000  0.000  0.043  0.058
OCT          0.000  0.018  0.013  0.000  0.000 -0.317  0.002
OCT_ESD      0.000  0.017  0.023  0.000  0.000  0.060  0.022
TEXT      n-C(-h)-n atom

ATOM      C307  C       bXY   C   C   -   NCC      C1.5n1.5c1.5c              13 
NBOND     3   CYCLE   -       CHIV    0.017  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-N  1.406   C-C  1.431   C-C  1.389   
DIST_ESD       0.034        0.039        0.014   
ANGL      N-C-C  122.9   N-C-C  114.9   C-C-C  122.2   
ANGL_ESD           4.6            4.5            3.4   
KMD       1.00440 0.92365  3.985  0.000  0.070  0.017  0.000
KMD_ESD   0.01701 0.06401  0.144  0.000  0.052  0.052  0.000
QUA                       -0.122  0.000  0.000 -0.066 -0.001
QUA_ESD                    0.066  0.000  0.000  0.038  0.022
OCT          0.000  0.025 -0.007  0.000  0.000 -0.265  0.020
OCT_ESD      0.000  0.021  0.026  0.000  0.000  0.053  0.065
TEXT      n-C(-c)-c atom

ATOM      C308T  C       bXY   N   N   -   NNH      Cnnh                       3  
NBOND     3   CYCLE   5       CHIV    0.006  CHIR    0  
SYMPLM    mz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-N  1.361   C-N  1.321   C-H  1.083   
DIST_ESD       0.011        0.006        0.001   
ANGL      N-C-N  116.6   N-C-H  124.9   N-C-H  118.6   
ANGL_ESD           7.6            3.9            3.9   
KMD       0.99387 0.90878  4.163  0.000  0.017  0.026  0.000
KMD_ESD   0.01505 0.05760  0.053  0.000  0.059  0.030  0.000
QUA                       -0.214  0.000  0.000  0.018  0.032
QUA_ESD                    0.054  0.000  0.000  0.028  0.032
OCT          0.000 -0.003  0.030  0.000  0.000 -0.338  0.012
OCT_ESD      0.000  0.025  0.040  0.000  0.000  0.065  0.020
TEXT      n-C(-h)-n atom

ATOM      C309    C       bXY   N   N   -   NNC      Cnnc                      5  
NBOND     3   CYCLE   -       CHIV    0.017  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-N  1.335   C-N  1.325   C-C  1.467   
DIST_ESD       0.010        0.006        0.040   
ANGL      N-C-N  122.2   N-C-C  119.5   N-C-C  118.2   
ANGL_ESD           5.1            2.4            2.7   
KMD       1.00706 0.88256  4.100  0.000 -0.027  0.000  0.000
KMD_ESD   0.00776 0.04605  0.107  0.000  0.042  0.000  0.000
QUA                       -0.312  0.000  0.000 -0.021  0.000
QUA_ESD                    0.034  0.000  0.000  0.021  0.000
OCT          0.000  0.004  0.000  0.000  0.000 -0.395  0.000
OCT_ESD      0.000  0.010  0.000  0.000  0.000  0.065  0.000
TEXT      n-C(-c)-n atom

ATOM      C310    C       bXY   N   N   -   NNN      Cnnn                      5  
NBOND     3   CYCLE   -       CHIV    0.010  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-N  1.354   C-N  1.336   C-N  1.330   
DIST_ESD       0.014        0.010        0.010   
ANGL      N-C-N  124.0   N-C-N  119.1   N-C-N  116.9   
ANGL_ESD           1.7            1.8            0.7   
KMD       1.00908 0.83831  3.987  0.000 -0.004  0.006  0.000
KMD_ESD   0.01888 0.07457  0.192  0.000  0.020  0.013  0.000
QUA                       -0.305  0.000  0.000 -0.020  0.011
QUA_ESD                    0.101  0.000  0.000  0.043  0.025
OCT          0.000 -0.004  0.003  0.000  0.000 -0.420  0.003
OCT_ESD      0.000  0.020  0.007  0.000  0.000  0.140  0.008
TEXT      n-C(-n)-n atom

ATOM      C311  C       bXY   C   C   -   OCC      Coc[X]c[X]                  5  
NBOND     3   CYCLE   -       CHIV    0.017  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-O  1.238   C-C  1.489   C-C  1.483   
DIST_ESD       0.021        0.032        0.029   
ANGL      O-C-C  122.8   O-C-C  121.1   C-C-C  116.0   
ANGL_ESD           2.6            2.6            5.2   
KMD       0.99878 0.87850  4.111  0.000 -0.065  0.000  0.000
KMD_ESD   0.01047 0.05257  0.097  0.000  0.054  0.000  0.000
QUA                       -0.294  0.000  0.000  0.095  0.000
QUA_ESD                    0.055  0.000  0.000  0.028  0.000
OCT          0.000 -0.022  0.000  0.000  0.000 -0.389  0.000
OCT_ESD      0.000  0.033  0.000  0.000  0.000  0.107  0.000
WILDCARD  X=c|h|o;
TEXT      O aldehyde or ketone atom

ATOM      C312  C       bXY   C   C   -   OCC      C1o[h]1.5c[X]1.5c[X]        8  
NBOND     3   CYCLE   6       CHIV    0.007  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-O  1.362   C-C  1.401   C-C  1.397   
DIST_ESD       0.009        0.009        0.006   
ANGL      O-C-C  122.2   O-C-C  118.2   C-C-C  119.6   
ANGL_ESD           0.7            0.6            0.3   
KMD       1.00190 0.91987  4.021  0.000  0.082 -0.003  0.000
KMD_ESD   0.01597 0.05507  0.111  0.000  0.018  0.010  0.000
QUA                       -0.200  0.000  0.000 -0.069 -0.007
QUA_ESD                    0.049  0.000  0.000  0.028  0.010
OCT          0.000  0.044  0.006  0.000  0.000 -0.319 -0.005
OCT_ESD      0.000  0.015  0.017  0.000  0.000  0.073  0.010
WILDCARD  X=c|h|o;
TEXT      C-o phenolic atom

ATOM      C313  C       bXY   C   C   -   OCC      Co[c]c[xx]c[xx]             5  
NBOND     3   CYCLE   6     CHIV    0.009  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-O  1.369   C-C  1.400   C-C  1.394   
DIST_ESD       0.003        0.001        0.004   
ANGL      O-C-C  121.3   O-C-C  116.9   C-C-C  121.7   
ANGL_ESD           1.0            0.5            0.5   
KMD       1.00919 0.91727  3.937  0.000  0.095 -0.011  0.000
KMD_ESD   0.00622 0.05214  0.101  0.000  0.035  0.015  0.000
QUA                       -0.148  0.000  0.000 -0.093 -0.001
QUA_ESD                    0.032  0.000  0.000  0.050  0.018
OCT          0.000  0.031 -0.006  0.000  0.000 -0.321 -0.002
OCT_ESD      0.000  0.007  0.008  0.000  0.000  0.063  0.004
WILDCARD  x=c|h|o;
TEXT      C cyclic ether atom 

ATOM      C314 C       bXY   O   N   -   ONC      C2o1.5n1.5c                 18 
NBOND     3   CYCLE   0       CHIV    0.154  CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-O  1.266   C-N  1.372   C-H  1.444   C-C  1.546   
DIST_ESD       0.066        0.055        0.161        0.004   
ANGL      O-C-N  120.4   O-C-H  119.5   O-C-C  114.5   N-C-H  105.2   N-C-C  113.0   C-C-H  112.8   
ANGL_ESD           5.7            4.5            3.6            0.3            1.4            1.2   
KMD       1.00146 0.92937  4.001  0.000  0.018 -0.062 -0.017
KMD_ESD   0.01662 0.05898  0.123  0.000  0.036  0.047  0.040
QUA                       -0.208 -0.005  0.001 -0.050 -0.056
QUA_ESD                    0.138  0.014  0.006  0.034  0.045
OCT         -0.001 -0.003  0.010  0.058 -0.005 -0.252 -0.020
OCT_ESD      0.005  0.014  0.015  0.146  0.017  0.164  0.012
TEXT      C amide, petide atom

ATOM      C315  C       bXY   N   N   -   ONN      Conn                        6  
NBOND     3   CYCLE   6       CHIV    0.007  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-O  1.251   C-N  1.369   C-N  1.354   
DIST_ESD       0.025        0.029        0.023   
ANGL      O-C-N  124.1   O-C-N  121.9   N-C-N  114.0   
ANGL_ESD           3.6            3.4            6.9   
KMD       0.99407 0.88786  4.105  0.000 -0.050  0.000  0.000
KMD_ESD   0.01522 0.04863  0.180  0.000  0.050  0.000  0.000
QUA                       -0.313  0.000  0.000  0.099  0.000
QUA_ESD                    0.034  0.000  0.000  0.051  0.000
OCT          0.000  0.022  0.000  0.000  0.000 -0.423  0.000
OCT_ESD      0.000  0.034  0.000  0.000  0.000  0.085  0.000
TEXT      n-C(=o)-n atom

ATOM      C316  C       bXY   O   O   -   OOC      C1.5o1.5o1c                10 
NBOND     3   CYCLE   0       CHIV    0.018  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-O  1.265   C-O  1.250   C-C  1.535   
DIST_ESD       0.005        0.007        0.006   
ANGL      O-C-O  125.4   O-C-C  118.2   O-C-C  116.4   
ANGL_ESD           0.8            0.6            1.0   
KMD       0.99108 0.92146  4.113  0.000  0.034 -0.003  0.000
KMD_ESD   0.01387 0.06084  0.148  0.000  0.059  0.008  0.000
QUA                       -0.320  0.000  0.000 -0.087 -0.001
QUA_ESD                    0.046  0.000  0.000  0.034  0.003
OCT          0.000 -0.001  0.000  0.000  0.000 -0.390 -0.003
OCT_ESD      0.000  0.017  0.001  0.000  0.000  0.066  0.009
TEXT			C carboxylate atom

ATOM      C317T  C       bXY   C   C   -   FCC      Cfcc                       2  
NBOND     3   CYCLE   6       CHIV    0.004  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-F  1.341   C-C  1.392   C-C  1.382   
DIST_ESD       0.021        0.003        0.004   
ANGL      F-C-C  119.3   F-C-C  119.2   C-C-C  121.6   
ANGL_ESD           0.8            0.6            1.5   
KMD       0.99107 0.98055  4.028  0.000  0.128  0.000  0.000
KMD_ESD   0.02246 0.01035  0.120  0.000  0.005  0.000  0.000
QUA                       -0.145  0.000  0.000 -0.090  0.000
QUA_ESD                    0.016  0.000  0.000  0.009  0.000
OCT          0.000  0.067  0.000  0.000  0.000 -0.302  0.000
OCT_ESD      0.000  0.007  0.000  0.000  0.000  0.013  0.000
TEXT      c-=c(-f)=-c atom 

! 														4 neighbours

ATOM      C401  C       ZX    C   H   -   CHHH     C1c1h1h1h                  17 
NBOND     4   CYCLE   0       CHIV    0.769  CHIR    0  
SYMPLM    3m  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-H  1.064   C-H  1.062   C-H  1.060   C-C  1.519   
DIST_ESD       0.008        0.005        0.004        0.017   
ANGL      H-C-H  110.4   H-C-H  108.3   H-C-H  106.9   C-C-H  111.7   C-C-H  110.4   C-C-H  109.1   
ANGL_ESD           1.8            0.9            1.0            1.2            1.0            1.1   
KMD       0.99843 0.87053  4.010  0.000  0.000  0.000 -0.019
KMD_ESD   0.01559 0.07009  0.155  0.000  0.000  0.000  0.029
QUA                       -0.009  0.000  0.000  0.000  0.000
QUA_ESD                    0.031  0.000  0.000  0.000  0.000
OCT          0.257  0.000  0.000  0.000  0.000  0.143  0.000
OCT_ESD      0.055  0.000  0.000  0.000  0.000  0.075  0.000
TEXT      C methyl atom

ATOM      C402  C       bZX   C   C   -   CCHH     C1c1c1h1h                  33 
NBOND     4   CYCLE   -       CHIV    0.815  CHIR    0  
SYMPLM    mxmy CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-H  1.093   C-H  1.090   C-C  1.538   C-C  1.524   
DIST_ESD       0.002        0.003        0.009        0.013   
ANGL      H-C-H  108.6   C-C-H  111.5   C-C-H  110.4   C-C-H  109.0   C-C-H  108.0   C-C-C  109.2   
ANGL_ESD           2.0            1.5            1.4            1.3            1.8            5.0   
KMD       0.99790 0.89810  3.996  0.000  0.002  0.000 -0.015
KMD_ESD   0.01329 0.07646  0.103  0.000  0.005  0.000  0.020
QUA                        0.019  0.003  0.000 -0.009  0.000
QUA_ESD                    0.021  0.009  0.000  0.020  0.000
OCT         -0.015  0.002  0.000  0.329  0.000 -0.000  0.000
OCT_ESD      0.028  0.008  0.000  0.041  0.000  0.001  0.000
TEXT      C methylene atom

!symmetry m, chir +, AXES = bZX
ATOM      C403   C       bZX   C   C   -   CCCH     C1c1c1c1h                  6  
NBOND     4   CYCLE   -   CHIV    0.836  CHIR    +  
SYMPLM    mx  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-H  1.097   C-C  1.537   C-C  1.526   C-C  1.518   
DIST_ESD       0.005        0.016        0.014        0.009   
ANGL      C-C-H  110.8   C-C-H  109.2   C-C-H  108.5   C-C-C  115.8   C-C-C  111.3   C-C-C  99.3   
ANGL_ESD           3.7            3.8            3.6            4.0            2.9            16.2   
KMD       0.99724 0.86302  3.952  0.000 -0.004  0.003 -0.014
KMD_ESD   0.01610 0.07369  0.082  0.000  0.015  0.024  0.033
QUA                        0.010 -0.000 -0.017  0.009  0.015
QUA_ESD                    0.016  0.011  0.026  0.027  0.023
OCT          0.013 -0.009 -0.023  0.332 -0.010  0.013  0.012
OCT_ESD      0.061  0.017  0.032  0.100  0.016  0.022  0.024
TEXT      h-C-c3 atom, mx symmetry

!!! TEMPORARY
!symmetry 3m, chir +
ATOM      C404T C       ZX    H   C   -   CCCH     C1c1c1c1h                   4  
NBOND     4   CYCLE   0       CHIV    0.856  CHIR    +  
SYMPLM    3m  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-H  1.100   C-C  1.543   C-C  1.536   C-C  1.527   
DIST_ESD       0.003        0.010        0.010        0.008   
ANGL      C-C-H  110.4   C-C-H  109.7   C-C-H  109.0   C-C-C  110.1   C-C-C  108.6   C-C-C  107.9   
ANGL_ESD           5.5            4.9            5.0            6.1            5.4            5.0   
KMD       0.99058 0.87667  4.046  0.000  0.000  0.000 -0.011
KMD_ESD   0.01106 0.07148  0.076  0.000  0.000  0.000  0.020
QUA                        0.004  0.000  0.000  0.000  0.000
QUA_ESD                    0.055  0.000  0.000  0.000  0.000
OCT          0.301  0.000  0.000  0.000  0.000  0.219  0.000
OCT_ESD      0.034  0.000  0.000  0.000  0.000  0.033  0.000
TEXT      h-C-c3 atom, 3m symmetry

ATOM      C405T  C       bZX   C   C   -   CCCC     C1c1c1c1c                  3  
NBOND     4   CYCLE   -     CHIV    0.712  CHIR    +  
SYMPLM    mxmy   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-C  1.541   C-C  1.539   C-C  1.532   C-C  1.527   
DIST_ESD       0.006        0.005        0.005        0.010   
ANGL      C-C-C  114.4   C-C-C  112.3   C-C-C  110.6   C-C-C  110.1   C-C-C  106.9   C-C-C  102.2   
ANGL_ESD           3.6            1.6            0.4            0.3            2.4            4.7   
KMD       0.99229 0.84134  4.068  0.000  0.008 -0.029  0.023
KMD_ESD   0.01776 0.06998  0.097  0.000  0.018  0.051  0.008
QUA                        0.015  0.010  0.000 -0.022 -0.015
QUA_ESD                    0.037  0.012  0.019  0.041  0.005
OCT          0.026  0.010 -0.062  0.380  0.026  0.006  0.039
OCT_ESD      0.028  0.007  0.006  0.079  0.016  0.008  0.008
TEXT      C-c4 atom

ATOM      C406T    C       ZX    N   H   -   NHHH     Cnhhh                    2  
NBOND     4   CYCLE   0       CHIV    0.745  CHIR    0  
SYMPLM    3m  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-N  1.470   C-H  1.071   C-H  1.068   C-H  1.062   
DIST_ESD       0.013        0.004        0.004        0.012   
ANGL      N-C-H  110.2   N-C-H  109.1   N-C-H  107.3   H-C-H  111.4   H-C-H  110.6   H-C-H  108.1   
ANGL_ESD           1.0            1.1            0.1            1.4            0.2            0.3   
KMD       1.01152 0.96199  3.869  0.000  0.000  0.000 -0.088
KMD_ESD   0.00617 0.02225  0.038  0.000  0.000  0.000  0.003
QUA                       -0.089  0.000  0.000  0.000  0.000
QUA_ESD                    0.014  0.000  0.000  0.000  0.000
OCT          0.227  0.000  0.000  0.000  0.000  0.151  0.000
OCT_ESD      0.028  0.000  0.000  0.000  0.000  0.039  0.000
TEXT      n-C(h3) atom

ATOM      C407  C       bZX   N   C   -   NCHH     C1n1c1h1h                  11 
NBOND     4   CYCLE   -       CHIV    0.809  CHIR    0  
SYMPLM    my  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-N  1.469   C-H  1.092   C-H  1.091   C-C  1.526   
DIST_ESD       0.014        0.001        0.002        0.007   
ANGL      N-C-H  109.5   N-C-H  108.1   N-C-C  110.4   H-C-H  109.0   C-C-H  110.6   C-C-H  109.0   
ANGL_ESD           1.5            1.6            4.1            1.6            2.1            2.3   
KMD       1.00670 0.93825  3.863  0.000  0.064  0.000 -0.053
KMD_ESD   0.01245 0.04599  0.087  0.000  0.026  0.000  0.023
QUA                        0.018  0.068  0.000 -0.058  0.000
QUA_ESD                    0.009  0.015  0.000  0.023  0.000
OCT         -0.013 -0.001  0.000  0.306  0.000  0.006  0.000
OCT_ESD      0.018  0.011  0.000  0.035  0.000  0.016  0.000
TEXT      CA (gly) atom

ATOM      C408         C       bZX   C   C   -   NCCH     C1n1c1c1h           14 
NBOND     4   CYCLE   0       CHIV    0.865  CHIR    +  
SYMPLM    mx  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-N  1.471   C-H  1.099   C-C  1.539   C-C  1.532   
DIST_ESD       0.020        0.001        0.004        0.005   
ANGL      N-C-H  107.7   N-C-C  110.6   N-C-C  109.0   C-C-H  110.5   C-C-H  108.3   C-C-C  110.7   
ANGL_ESD           1.0            1.1            1.6            0.8            1.5            1.1   
KMD       1.00641 0.91656  3.909  0.000  0.000  0.059  0.035
KMD_ESD   0.01792 0.06284  0.127  0.000  0.000  0.038  0.020
QUA                       -0.004  0.000 -0.074  0.029  0.000
QUA_ESD                    0.023  0.000  0.020  0.022  0.000
OCT         -0.001  0.000  0.004  0.329  0.000  0.000 -0.004
OCT_ESD      0.040  0.000  0.021  0.053  0.000  0.000  0.021
TEXT      CA atom

!!! TEMPORARY !!!
ATOM      C409T    C       bZX   N   C   -   NCCC     C1n1c1c1c                1  
NBOND     4   CYCLE   56     CHIV    0.673  CHIR    +  
SYMPLM    my  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-N  1.453   C-C  1.542   C-C  1.533   C-C  1.518   
ANGL      N-C-C  112.5   N-C-C  111.9   N-C-C  101.1   C-C-C  110.6   C-C-C  110.4   C-C-C  109.9   
KMD       1.00108 1.04149  3.685  0.000  0.018  0.000 -0.020
KMD_ESD   0.00256 0.04097  0.041  0.000  0.009  0.000  0.009
QUA                       -0.001  0.006  0.000 -0.003  0.000
QUA_ESD                    0.008  0.009  0.000  0.008  0.000
OCT          0.002 -0.007  0.000  0.237  0.000 -0.016  0.000
OCT_ESD      0.012  0.011  0.000  0.018  0.000  0.010  0.000
TEXT      n-C(c3) atom

ATOM      C410  C       bZX   O   C   -   OCHH     C1o1c1h1h                   6  
NBOND     4   CYCLE   0       CHIV    0.803  CHIR    0  
SYMPLM    my  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-O  1.444   C-H  1.093   C-H  1.090   C-C  1.517   
DIST_ESD       0.016        0.001        0.003        0.015   
ANGL      O-C-H  109.6   O-C-H  107.6   O-C-C  109.5   H-C-H  109.6   C-C-H  110.8   C-C-H  109.7   
ANGL_ESD           2.3            1.7            2.3            2.3            1.4            1.6   
KMD       1.00894 1.00405  3.889  0.000  0.060  0.000 -0.055
KMD_ESD   0.01220 0.05230  0.085  0.000  0.013  0.000  0.020
QUA                        0.007  0.049  0.000 -0.049  0.000
QUA_ESD                    0.018  0.020  0.000  0.014  0.000
OCT         -0.033 -0.006  0.000  0.292  0.000 -0.018  0.000
OCT_ESD      0.009  0.006  0.000  0.026  0.000  0.009  0.000
TEXT      o-C(-h2)-c atom

ATOM      C411    C      bZX   C   C   -   OCCH     C1o1c1c1h                  8  
NBOND     4   CYCLE   -       CHIV    0.855  CHIR    +  
SYMPLM    mx  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-O  1.436   C-H  1.099   C-C  1.539   C-C  1.525   
DIST_ESD       0.016        0.001        0.007        0.010   
ANGL      O-C-H  108.6   O-C-C  111.0   O-C-C  108.1   C-C-H  110.7   C-C-H  108.3   C-C-C  109.9   
ANGL_ESD           1.7            1.1            2.5            2.0            1.7            5.4   
KMD       1.00573 0.95382  3.932  0.000  0.000  0.076  0.038
KMD_ESD   0.00741 0.05002  0.063  0.000  0.000  0.025  0.012
QUA                       -0.008  0.000 -0.066  0.033  0.000
QUA_ESD                    0.015  0.000  0.018  0.022  0.000
OCT          0.030  0.000 -0.030  0.349  0.000  0.000 -0.000
OCT_ESD      0.011  0.000  0.031  0.039  0.000  0.000  0.011
TEXT      o-C(-h)(-c)-c atom

ATOM      C412T  C       bZX   O   N   -   ONCH     C1o1n1c1h                  3  
NBOND     4   CYCLE   5       CHIV    0.845  CHIR    +  
SYMPLM    1   CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-O  1.408   C-N  1.484   C-H  1.098   C-C  1.546   
DIST_ESD       0.019        0.018        0.001        0.004   
ANGL      O-C-N  108.3   O-C-H  110.5   O-C-C  107.1   N-C-H  105.2   N-C-C  113.0   C-C-H  112.8   
ANGL_ESD           0.7            1.8            0.3            0.3            1.4            1.2   
KMD       0.99855 0.99738  4.015  0.000 -0.034  0.045 -0.109
KMD_ESD   0.02258 0.09631  0.327  0.000  0.007  0.052  0.010
QUA                       -0.000 -0.041  0.018 -0.078  0.028
QUA_ESD                    0.018  0.008  0.011  0.009  0.007
OCT         -0.013  0.007 -0.014  0.311 -0.007 -0.047  0.006
OCT_ESD      0.012  0.007  0.007  0.088  0.030  0.022  0.009
TEXT      o-ch(-c)-n

! TEMPORARY low sample
! default ESD on distances = 0.05 and angles = 1.0 
ATOM      C413T   C     ZX    S   H   -   SHHH     Cshhh                       1  
NBOND     4   CYCLE   0       CHIV    0.774  CHIR    0  
SYMPLM    3m  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-S  1.746   C-H  1.066   C-H  1.066   C-H  1.066   
ANGL      S-C-H  107.8   S-C-H  107.6   S-C-H  106.4   H-C-H  111.7   H-C-H  111.7   H-C-H  111.4   
KMD       1.00679 1.00798  4.057  0.000  0.000  0.000 -0.048
KMD_ESD   0.00540 0.06140  0.098  0.000  0.000  0.000  0.019
QUA                       -0.095  0.000  0.000  0.000  0.000
QUA_ESD                    0.020  0.000  0.000  0.000  0.000
OCT          0.201  0.000  0.000  0.000  0.000  0.156  0.000
OCT_ESD      0.031  0.000  0.000  0.000  0.000  0.028  0.000
TEXT      s-Ch3 atom

ATOM      C414   C       bZX   S   C   -   SCHH     Cschh                      4  
NBOND     4   CYCLE   0       CHIV    0.838  CHIR    0  
SYMPLM    my  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      C-S  1.819   C-H  1.093   C-H  1.092   C-C  1.514   
DIST_ESD       0.009        0.000        0.001        0.025   
ANGL      S-C-H  109.3   S-C-H  105.6   S-C-C  113.0   H-C-H  109.4   C-C-H  110.5   C-C-H  109.0   
ANGL_ESD           1.4            2.2            2.1            1.4            0.8            1.3   
KMD       1.01091 0.88079  4.018  0.000  0.017  0.000 -0.046
KMD_ESD   0.00543 0.03424  0.156  0.000  0.026  0.000  0.034
QUA                        0.003  0.085  0.000 -0.047  0.000
QUA_ESD                    0.023  0.024  0.000  0.015  0.000
OCT         -0.003  0.017  0.000  0.354  0.000  0.032  0.000
OCT_ESD      0.024  0.012  0.000  0.048  0.000  0.015  0.000
TEXT      s-Ch2-c atom

!-------------------------------------------------------------------------------
! 														N I T R O G E N
!-------------------------------------------------------------------------------

ATOM      N201  N       bXY   C   C   -   CC       Ncc                        11 
NBOND     2   CYCLE   -       CHIV    -    CHIR    0  
SYMPLM    mz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      N-C  1.374   N-C  1.324   
DIST_ESD       0.025        0.019   
ANGL      C-N-C  115.9   
ANGL_ESD           6.7   
KMD       0.99433 0.96699  5.126  0.000 -0.129 -0.008  0.000
KMD_ESD   0.00380 0.03773  0.109  0.000  0.030  0.017  0.000
QUA                       -0.101  0.000  0.000  0.041 -0.008
QUA_ESD                    0.027  0.000  0.000  0.019  0.015
OCT          0.000 -0.031  0.007  0.000  0.000 -0.121  0.006
OCT_ESD      0.000  0.018  0.026  0.000  0.000  0.016  0.018
TEXT      c-N-c atom

ATOM      N301    N       XY    C   H   -   CHH      Nchh                     14 
NBOND     3   CYCLE   0       CHIV    0.086  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      N-H  1.010   N-H  1.006   N-C  1.332   
DIST_ESD       0.005        0.006        0.009   
ANGL      H-N-H  120.7   C-N-H  121.2   C-N-H  117.5   
ANGL_ESD           2.0            2.0            1.6   
KMD       0.99603 0.87020  5.168  0.000 -0.019  0.000  0.005
KMD_ESD   0.00878 0.05692  0.103  0.000  0.026  0.002  0.018
QUA                       -0.014 -0.001  0.000 -0.017 -0.000
QUA_ESD                    0.036  0.002  0.001  0.017  0.000
OCT          0.006  0.027 -0.000  0.001 -0.001  0.210  0.001
OCT_ESD      0.021  0.016  0.001  0.002  0.003  0.020  0.004
TEXT      N-c(hh) atom

! Ncch for no-cycles
ATOM      N302  N       bXY   C   C   -   CCH      N1.5c1.5c1h                16 
NBOND     3   CYCLE   0       CHIV    0.087  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      N-H  1.009   N-C  1.447   N-C  1.336   
DIST_ESD       0.001        0.025        0.018   
ANGL      C-N-H  119.5   C-N-H  116.7   C-N-C  123.3   
ANGL_ESD           2.1            1.4            3.1   
KMD       0.98951 0.88259  5.194  0.000  0.001 -0.011  0.000
KMD_ESD   0.01054 0.06432  0.071  0.000  0.019  0.023  0.001
QUA                       -0.020 -0.002  0.003 -0.006 -0.015
QUA_ESD                    0.049  0.008  0.010  0.030  0.030
OCT          0.005  0.010 -0.007  0.001 -0.000 -0.212  0.006
OCT_ESD      0.017  0.014  0.029  0.005  0.001  0.034  0.022
TEXT      N peptide atom, cycle 0
SCORE     T

! Ncch for cycles 5
ATOM      N303  N       bXY   C   C   -   CCH      N1.5c1.5c1h                 6  
NBOND     3   CYCLE   5       CHIV    0.046  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      N-H  1.009   N-C  1.394   N-C  1.360   
DIST_ESD       0.001        0.030        0.011   
ANGL      C-N-H  126.5   C-N-H  124.1   C-N-C  109.3   
ANGL_ESD           1.2            2.0            2.6   
KMD       0.99801 0.94934  5.003  0.000  0.007 -0.000  0.000
KMD_ESD   0.00852 0.04084  0.174  0.000  0.014  0.001  0.000
QUA                       -0.017  0.000  0.000  0.027  0.008
QUA_ESD                    0.036  0.000  0.000  0.028  0.019
OCT          0.000  0.007 -0.001  0.000  0.000 -0.181 -0.001
OCT_ESD      0.000  0.015  0.002  0.000  0.000  0.026  0.002
TEXT      c-N(-h)-c atom, cycle 5
SCORE     T

ATOM      N304  N       bXY   C   C   -   CCC      Nccc                        7  
NBOND     3   CYCLE   -       CHIV    0.053  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      N-C  1.479   N-C  1.413   N-C  1.359   
DIST_ESD       0.012        0.051        0.019   
ANGL      C-N-C  124.3   C-N-C  121.5   C-N-C  113.9   
ANGL_ESD           2.3            2.4            4.0   
KMD       0.99344 0.85807  5.210  0.000  0.005 -0.009  0.000
KMD_ESD   0.00606 0.05165  0.110  0.000  0.013  0.017  0.000
QUA                       -0.019  0.000  0.000 -0.006 -0.011
QUA_ESD                    0.023  0.000  0.000  0.011  0.019
OCT          0.000 -0.021 -0.005  0.000  0.000 -0.240 -0.009
OCT_ESD      0.000  0.042  0.016  0.000  0.000  0.032  0.016
TEXT      c-N(-c)-c atom, planar

ATOM      N305  N       bXY   O   O   -   OOC      Nooc                        7  
NBOND     3   CYCLE   0       CHIV    0.008  CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      N-O  1.236   N-O  1.232   N-C  1.438   
DIST_ESD       0.004        0.004        0.019   
ANGL      O-N-O  123.5   O-N-C  118.7   O-N-C  117.8   
ANGL_ESD           1.6            0.9            0.7   
KMD       0.98462 0.86776  5.128  0.000  0.008  0.000  0.000
KMD_ESD   0.00891 0.04102  0.078  0.000  0.018  0.000  0.000
QUA                       -0.207  0.000  0.000 -0.047  0.000
QUA_ESD                    0.024  0.000  0.000  0.024  0.000
OCT          0.000  0.003  0.000  0.000  0.000 -0.341  0.000
OCT_ESD      0.000  0.009  0.000  0.000  0.000  0.049  0.000
TEXT      o-N(-c)-o atom

ATOM      N401  N       ZX    C   H   -   CHHH     Nchhh                      11 
NBOND     4   CYCLE   0       CHIV    0.762  CHIR    0  
SYMPLM    3m  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      N-H  1.034   N-H  1.033   N-H  1.032   N-C  1.486   
DIST_ESD       0.002        0.001        0.001        0.009   
ANGL      H-N-H  110.7   H-N-H  108.8   H-N-H  105.5   C-N-H  112.7   C-N-H  110.2   C-N-H  108.7   
ANGL_ESD           1.8            1.0            2.3            1.4            1.1            1.7   
KMD       0.98619 0.86528  5.218  0.000  0.000  0.000 -0.020
KMD_ESD   0.00706 0.05436  0.173  0.000  0.000  0.000  0.018
QUA                       -0.015  0.000  0.000  0.000  0.000
QUA_ESD                    0.024  0.000  0.000  0.000  0.000
OCT          0.211  0.000  0.000  0.000  0.000  0.162  0.000
OCT_ESD      0.031  0.000  0.000  0.000  0.000  0.036  0.000
TEXT      N(-h3)c atom

!-------------------------------------------------------------------------------
!															O X Y G E N
!-------------------------------------------------------------------------------
!                             1 neighbour

ATOM      O101    O       XY    C   C   -   C        Oc[cc]                    4  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-C  1.233   
DIST_ESD       0.019   
KMD       0.98931 0.95010  6.224  0.000 -0.062  0.000  0.000
KMD_ESD   0.00377 0.04269  0.078  0.000  0.020  0.000  0.000
QUA                       -0.084  0.000  0.000 -0.059  0.000
QUA_ESD                    0.068  0.000  0.000  0.047  0.000
OCT          0.000  0.000  0.000  0.000  0.000  0.029  0.000
OCT_ESD      0.000  0.007  0.000  0.000  0.000  0.012  0.000
TEXT      O aldehyde or ketone atom

!O peptide (including proline)
ATOM      O102   O       XY    C   N   -   C        O1.5c[1.5n(xx)1c(X)]       9  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-C  1.239   
DIST_ESD       0.005   
KMD       0.98837 1.03312  6.255  0.000 -0.071 -0.005  0.000
KMD_ESD   0.00164 0.04199  0.053  0.000  0.017  0.011  0.000
QUA                       -0.074  0.000  0.000 -0.059 -0.000
QUA_ESD                    0.025  0.000  0.000  0.016  0.012
OCT          0.000  0.010  0.006  0.000  0.000  0.026 -0.001
OCT_ESD      0.000  0.013  0.011  0.000  0.000  0.008  0.006
WILDCARD  x=c|h;X=o|n|c|h;
TEXT      O amide, peptide atom

ATOM      O103T  O       XY    C   N   -   C        Oc[nn]                     3  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-C  1.252   
DIST_ESD       0.011   
KMD       0.98741 0.95412  6.310  0.000 -0.095  0.000  0.000
KMD_ESD   0.00723 0.02439  0.061  0.000  0.007  0.000  0.000
QUA                       -0.047  0.000  0.000 -0.069  0.000
QUA_ESD                    0.034  0.000  0.000  0.011  0.000
OCT          0.000 -0.016  0.000  0.000  0.000  0.038  0.000
OCT_ESD      0.000  0.030  0.000  0.000  0.000  0.022  0.000
TEXT      O=c(nn) atom

! carboxylate
ATOM      O104  O       XY    C   O   -   C        O1.5c[1.5o1c(xxx)]         10 
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-C  1.258   
DIST_ESD       0.010   
KMD       0.98413 0.89901  6.307  0.000 -0.069 -0.007  0.000
KMD_ESD   0.00439 0.05950  0.092  0.000  0.019  0.010  0.000
QUA                       -0.057  0.000  0.000 -0.061  0.001
QUA_ESD                    0.020  0.000  0.000  0.016  0.015
OCT          0.000 -0.005 -0.002  0.000  0.000  0.034 -0.001
OCT_ESD      0.000  0.012  0.010  0.000  0.000  0.010  0.008
WILDCARD  x=n|c|h;
TEXT      O carboxylate atom

! carboxylic
ATOM      O105  O       XY    C   O   -   C        O2c[1o(1h)1c(X)]          4  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-C  1.232   
DIST_ESD       0.015   
KMD       0.99298 0.89414  6.158  0.000 -0.078 -0.003  0.000
KMD_ESD   0.00370 0.04765  0.095  0.000  0.008  0.013  0.000
QUA                       -0.082  0.000  0.000 -0.061  0.002
QUA_ESD                    0.002  0.000  0.000  0.024  0.019
OCT          0.000 -0.002  0.002  0.000  0.000  0.039 -0.008
OCT_ESD      0.000  0.015  0.002  0.000  0.000  0.009  0.006
WILDCARD  X=n|c|h;
TEXT      O=r carboxylic atom

! ester
ATOM      O106  O       XY    C   O   -   C        O2c[1o(1c)1c(X)]            6  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-C  1.217   
DIST_ESD       0.007   
KMD       0.99370 0.95398  6.138  0.000 -0.077  0.001  0.000
KMD_ESD   0.00286 0.05143  0.058  0.000  0.023  0.012  0.000
QUA                       -0.073  0.000  0.000 -0.051  0.012
QUA_ESD                    0.020  0.000  0.000  0.014  0.021
OCT          0.000  0.000  0.003  0.000  0.000  0.029 -0.005
OCT_ESD      0.000  0.012  0.008  0.000  0.000  0.006  0.009
WILDCARD  X=n|c|h;
TEXT      O ester atom

ATOM      O107  O       XY    N   O   -   N        On[oc]                      6  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-N  1.234   
DIST_ESD       0.005   
KMD       0.99482 0.90529  6.105  0.000 -0.089 -0.014  0.000
KMD_ESD   0.00280 0.07475  0.073  0.000  0.014  0.005  0.000
QUA                       -0.034  0.000  0.000 -0.140  0.001
QUA_ESD                    0.025  0.000  0.000  0.022  0.014
OCT          0.000  0.003 -0.011  0.000  0.000  0.021 -0.005
OCT_ESD      0.000  0.013  0.004  0.000  0.000  0.005  0.007
TEXT      O=n(oc) atom

! 											2 neighbours

!water
ATOM      O201T  O       bXY   H   H   -   HH       Ohh                        1  
NBOND     2   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-H  0.967   O-H  0.966   
ANGL      H-O-H  107.3   
KMD       0.98473 0.96362  6.340  0.000 -0.082  0.000  0.000
KMD_ESD   0.00166 0.04195  0.026  0.000  0.008  0.000  0.000
QUA                        0.049  0.000  0.000  0.021  0.000
QUA_ESD                    0.007  0.000  0.000  0.005  0.000
OCT          0.000 -0.039  0.000  0.000  0.000 -0.079  0.000
OCT_ESD      0.000  0.008  0.000  0.000  0.000  0.007  0.000
TEXT      O water atom

ATOM      O202  O       bXY   C   H   -   CH       Oc[oc]h                     4  
NBOND     2   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-H  0.969   O-C  1.310   
DIST_ESD       0.002        0.016   
ANGL      C-O-H  109.7   
ANGL_ESD           2.6   
KMD       0.99742 0.88770  6.105  0.000 -0.071  0.013  0.000
KMD_ESD   0.00260 0.18799  0.077  0.000  0.021  0.034  0.000
QUA                        0.008  0.000  0.000  0.017  0.021
QUA_ESD                    0.006  0.000  0.000  0.019  0.016
OCT          0.000 -0.011 -0.023  0.000  0.000 -0.068 -0.000
OCT_ESD      0.000  0.013  0.019  0.000  0.000  0.010  0.015
TEXT      h-O-r carboxylic atom

!phenol & alcohol
ATOM      O203   O       bXY   C   H   -   CH       Oc[X]h                    17 
NBOND     2   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-H  0.967   O-C  1.398   
DIST_ESD       0.001        0.036   
ANGL      C-O-H  109.0   
ANGL_ESD           1.8   
KMD       0.98862 0.92682  6.256  0.000 -0.080 -0.008  0.000
KMD_ESD   0.00529 0.08433  0.079  0.000  0.011  0.015  0.000
QUA                        0.066  0.000  0.000  0.038  0.014
QUA_ESD                    0.024  0.000  0.000  0.013  0.018
OCT          0.000 -0.020  0.006  0.000  0.000 -0.074  0.011
OCT_ESD      0.000  0.013  0.009  0.000  0.000  0.007  0.007
WILDCARD  X=c|h;
TEXT      O alcohol, phenol atom

! O cyclic ether made of lacton
ATOM      O204T  O       bXY   C   C   -   CC       Occ                        8  
NBOND     2   CYCLE   -       CHIV    -    CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      O-C  1.403   O-C  1.377   
DIST_ESD       0.037        0.026   
ANGL      C-O-C  118.5   
ANGL_ESD           5.7   
KMD       0.98989 1.02988  6.237  0.000 -0.068  0.001  0.000
KMD_ESD   0.00498 0.06082  0.086  0.000  0.016  0.002  0.000
QUA                        0.028  0.000  0.000  0.041  0.005
QUA_ESD                    0.036  0.000  0.000  0.016  0.015
OCT          0.000 -0.023  0.001  0.000  0.000 -0.084  0.000
OCT_ESD      0.000  0.011  0.002  0.000  0.000  0.011  0.003
TEXT      O cyclic ether atom


!-------------------------------------------------------------------------------
! 														F L U O R I N E
!-------------------------------------------------------------------------------

ATOM      F101T    F       ZX    C   C   -   C        Fc[cc]                   2  
NBOND     1   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    cy  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      F-C  1.341   
DIST_ESD       0.021   
KMD       1.00118 0.83712  7.012  0.000  0.000  0.000 -0.015
KMD_ESD   0.00256 0.07628  0.037  0.000  0.000  0.000  0.011
QUA                       -0.071  0.000  0.000  0.000  0.000
QUA_ESD                    0.014  0.000  0.000  0.000  0.000
OCT          0.014  0.000  0.000  0.000  0.000  0.000  0.000
OCT_ESD      0.015  0.000  0.000  0.000  0.000  0.000  0.000
TEXT      F-c(=-c)=-c atom 

!-------------------------------------------------------------------------------
! 														S U L P H U R
!-------------------------------------------------------------------------------
!                             2 neighbours

!!! IMPORTANT S201 made from S202 !!!
ATOM      S201T    S       bXY   C   H   -   CH       Sch                      4  
NBOND     2   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mz  CONVAL  -   CONPLM  -    CONKAP  -  
DIST      S-C  1.796   S-H  1.000   
DIST_ESD       0.035        0.040   
ANGL      C-S-H  102.1   
ANGL_ESD           2.7   
KMD       1.04702 1.11057  6.118  0.000 -0.032  0.000  0.000
KMD_ESD   0.03865 0.05695  0.179  0.000  0.015  0.000  0.000
QUA                        0.132  0.000  0.000  0.044  0.000
QUA_ESD                    0.017  0.000  0.000  0.023  0.000
OCT          0.000 -0.099  0.000  0.000  0.000 -0.205  0.000
OCT_ESD      0.000  0.019  0.000  0.000  0.000  0.032  0.000
HEX          0.062  0.000  0.000  0.004  0.000  0.000  0.000 -0.099  0.000
HEX_ESD      0.032  0.000  0.000  0.025  0.000  0.000  0.000  0.031  0.000
TEXT      c-S-h atom

ATOM      S202    S       bXY   C   C   -   CC       Scc                       4  
NBOND     2   CYCLE   0       CHIV    -    CHIR    0  
SYMPLM    mymz CONVAL  -   CONPLM  -    CONKAP  -  
DIST      S-C  1.796   S-C  1.779   
DIST_ESD       0.035        0.040   
ANGL      C-S-C  102.1   
ANGL_ESD           2.7   
KMD       1.04702 1.11057  6.118  0.000 -0.032  0.000  0.000
KMD_ESD   0.03865 0.05695  0.179  0.000  0.015  0.000  0.000
QUA                        0.132  0.000  0.000  0.044  0.000
QUA_ESD                    0.017  0.000  0.000  0.023  0.000
OCT          0.000 -0.099  0.000  0.000  0.000 -0.205  0.000
OCT_ESD      0.000  0.019  0.000  0.000  0.000  0.032  0.000
HEX          0.062  0.000  0.000  0.004  0.000  0.000  0.000 -0.099  0.000
HEX_ESD      0.032  0.000  0.000  0.025  0.000  0.000  0.000  0.031  0.000
TEXT      c-S-c atom

#END
