# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 05:06:03 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 X95  X95  N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan  ligand  68  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_X95
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 X95  C     C  C      0   0.360   3.3819  -2.5036  -1.1114
 X95  OXT   O  OC    -1  -0.811   4.1097  -2.3563  -2.1122
 X95  CA    C  CH1    0  -0.230   2.5702  -1.2596  -0.6666
 X95  CB    C  CH2    0  -0.402   3.5299  -0.1589  -0.2044
 X95  CAG   C  CR16   0  -0.268   5.5868   4.2034   1.3296
 X95  CAH   C  CR16   0  -0.213   5.2006   4.1146  -0.0015
 X95  CAI   C  CR16   0  -0.264   5.0592   3.3109   2.2547
 X95  CAL   C  CR16   0  -0.343   4.2952   3.1399  -0.4014
 X95  CAT   C  CH2    0  -0.470   2.8111   1.1600   0.0731
 X95  CBD   C  CR6    0   0.157   3.7578   2.2382   0.5154
 X95  CAM   C  CR16   0  -0.281   4.1539   2.3396   1.8486
 X95  O     O  O      0  -0.387   3.2615  -3.5399  -0.4252
 X95  NAA   N  NH2    0  -0.852  -1.6500  -7.2024   2.2751
 X95  N     N  NH1    0  -0.625   1.5888  -1.5764   0.3621
 X95  CAQ   C  CH2    0  -0.253  -0.8445  -6.3919   1.3716
 X95  CAR   C  CH2    0  -0.432  -1.1429  -4.9114   1.5486
 X95  CAU   C  CH2    0  -0.419  -0.6337  -2.5492   0.7862
 X95  CBC   C  C      0   0.479  -0.3706  -0.2235  -0.0745
 X95  CBI   C  CH1    0  -0.206   0.2111  -1.6370  -0.1007
 X95  OAC   O  OC    -1  -0.525  -0.3563   3.6004  -2.7730
 X95  OAF   O  O      0  -0.675   0.7342   1.7037  -3.2105
 X95  CAJ   C  CR16   0  -0.279  -5.0607   1.8113   2.7476
 X95  CAK   C  CR16   0  -0.313  -4.3635   2.8731   2.1476
 X95  CAN   C  CR16   0  -0.301  -5.1442   0.5729   2.1384
 X95  CAO   C  CR16   0  -0.349  -3.7389   2.7131   0.9250
 X95  CAP   C  CR15   0  -0.126  -3.7029  -0.3313  -1.0288
 X95  CAW   C  CH2    0  -0.596  -2.4342   1.6962  -1.9271
 X95  NAX   N  NH1    0  -0.466  -0.4887   0.3530  -1.2766
 X95  CBB   C  C      0   0.429  -0.0991   2.3951  -2.5941
 X95  CBE   C  CR5    0   0.117  -3.3044   0.9725  -0.9604
 X95  CBF   C  CR56   0   0.355  -4.5099   0.4168   0.9071
 X95  CBG   C  CR56   0  -0.056  -3.8091   1.4730   0.2824
 X95  CBJ   C  CH1    0  -0.204  -0.9485   1.6948  -1.5087
 X95  NXZ   N  NR15   0  -0.605  -4.4241  -0.6675   0.0853
 X95  HA    H  HCH1   0   0.268   2.0556  -0.8746  -1.5561
 X95  HB1C  H  HCH2   0   0.153   4.0534  -0.4893   0.6996
 X95  HB2C  H  HCH2   0   0.223   4.2917  -0.0027  -0.9718
 X95  HAT1  H  HCH2   0   0.225   2.2908   1.4735  -0.8360
 X95  HAT2  H  HCH2   0   0.264   2.0489   0.9937   0.8362
 X95  HAG   H  HCR6   0   0.222   6.2896   4.9644   1.6442
 X95  HAH   H  HCR6   0   0.227   5.6018   4.8084  -0.7295
 X95  HAI   H  HCR6   0   0.255   5.3509   3.3736   3.2956
 X95  HAL   H  HCR6   0   0.258   3.9951   3.0813  -1.4418
 X95  HAM   H  HCR6   0   0.213   3.7448   1.6498   2.5784
 X95  H     H  HNH1   0   0.354   1.8547  -2.4904   0.7139
 X95  HBI   H  HCH1   0   0.222   0.1457  -2.0242  -1.1319
 X95  HAA1  H  HNH2   0   0.347  -2.6268  -7.1077   2.0240
 X95  HAA2  H  HNH2   0   0.337  -1.4309  -8.1806   2.1354
 X95  HAQ1  H  HCH2   0   0.245   0.2099  -6.5721   1.5997
 X95  HAQ2  H  HCH2   0   0.187  -0.9773  -6.6556   0.3117
 X95  HAR1  H  HCH2   0   0.225  -2.2079  -4.7329   1.3600
 X95  HAR2  H  HCH2   0   0.194  -0.9607  -4.6312   2.5909
 X95  HAS1  H  HCH2   0   0.260   0.7507  -4.2174   0.8142
 X95  HAS2  H  HCH2   0   0.147  -0.4854  -4.3241  -0.4156
 X95  HAU1  H  HCH2   0   0.264  -1.6902  -2.3918   0.5471
 X95  HAU2  H  HCH2   0   0.157  -0.5069  -2.2454   1.8294
 X95  HAJ   H  HCR6   0   0.249  -5.5424   1.9665   3.7045
 X95  HAK   H  HCR6   0   0.240  -4.3190   3.8295   2.6532
 X95  HAN   H  HCR6   0   0.260  -5.6844  -0.2431   2.6021
 X95  HAO   H  HCR6   0   0.244  -3.2023   3.5391   0.4729
 X95  HAP   H  HCR5   0   0.248  -3.5260  -1.0611  -1.8036
 X95  HXZ   H  HNR5   0   0.404  -4.8439  -1.5660   0.2514
 X95  HAW1  H  HCH2   0   0.288  -2.5215   1.2370  -2.9167
 X95  HAW2  H  HCH2   0   0.211  -2.7572   2.7334  -2.0378
 X95  HBJ   H  HCH1   0   0.225  -0.8572   2.2545  -0.5751
 X95  HAX   H  HNH1   0   0.373  -0.0900  -0.1145  -2.0757
 X95  CAS   C  CH2    0  -0.419  -0.3107  -4.0309   0.6253
 X95  OAD   O  O      0  -0.516  -0.6800   0.3207   0.9780

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 X95  C    O     deloc     1.249  0.020  1.249
 X95  C    CA    single    1.551  0.020  1.551
 X95  C    OXT   deloc     1.246  0.020  1.246
 X95  N    CA    single    1.457  0.020  1.457
 X95  N    CBI   single    1.455  0.020  1.455
 X95  CA   CB    single    1.532  0.020  1.532
 X95  CB   CAT   single    1.527  0.020  1.527
 X95  NAA  CAQ   single    1.457  0.020  1.457
 X95  OAC  CBB   deloc     1.245  0.020  1.245
 X95  OAD  CBC   double    1.225  0.020  1.225
 X95  OAF  CBB   deloc     1.246  0.020  1.246
 X95  CAG  CAH   aromatic  1.389  0.020  1.389
 X95  CAG  CAI   aromatic  1.390  0.020  1.390
 X95  CAH  CAL   aromatic  1.389  0.020  1.389
 X95  CAI  CAM   aromatic  1.388  0.020  1.388
 X95  CAJ  CAK   aromatic  1.405  0.020  1.405
 X95  CAJ  CAN   aromatic  1.383  0.020  1.383
 X95  CAK  CAO   aromatic  1.382  0.020  1.382
 X95  CAL  CBD   aromatic  1.394  0.020  1.394
 X95  CAM  CBD   aromatic  1.394  0.020  1.394
 X95  CAN  CBF   aromatic  1.394  0.020  1.394
 X95  CAO  CBG   aromatic  1.398  0.020  1.398
 X95  CAP  CBE   aromatic  1.365  0.020  1.365
 X95  CAP  NXZ   aromatic  1.369  0.020  1.369
 X95  CAQ  CAR   single    1.521  0.020  1.521
 X95  CAR  CAS   single    1.523  0.020  1.523
 X95  CAS  CAU   single    1.525  0.020  1.525
 X95  CAT  CBD   single    1.502  0.020  1.502
 X95  CAU  CBI   single    1.527  0.020  1.527
 X95  CAW  CBE   single    1.488  0.020  1.488
 X95  CAW  CBJ   single    1.544  0.020  1.544
 X95  NAX  CBC   single    1.338  0.020  1.338
 X95  NAX  CBJ   single    1.437  0.020  1.437
 X95  CBB  CBJ   single    1.546  0.020  1.546
 X95  CBC  CBI   single    1.529  0.020  1.529
 X95  CBE  CBG   aromatic  1.432  0.020  1.432
 X95  CBF  CBG   aromatic  1.413  0.020  1.413
 X95  CBF  NXZ   aromatic  1.363  0.020  1.363
 X95  CA   HA    single    0.970  0.020  1.090
 X95  N    H     single    0.860  0.020  1.020
 X95  CBI  HBI   single    0.970  0.020  1.090
 X95  CB   HB1C  single    0.970  0.020  1.090
 X95  CB   HB2C  single    0.970  0.020  1.090
 X95  CAT  HAT1  single    0.970  0.020  1.090
 X95  CAT  HAT2  single    0.970  0.020  1.090
 X95  NAA  HAA1  single    0.890  0.020  1.040
 X95  NAA  HAA2  single    0.890  0.020  1.040
 X95  CAQ  HAQ1  single    0.970  0.020  1.090
 X95  CAQ  HAQ2  single    0.970  0.020  1.090
 X95  CAG  HAG   single    0.930  0.020  1.080
 X95  CAH  HAH   single    0.930  0.020  1.080
 X95  CAI  HAI   single    0.930  0.020  1.080
 X95  CAL  HAL   single    0.930  0.020  1.080
 X95  CAM  HAM   single    0.930  0.020  1.080
 X95  CAJ  HAJ   single    0.930  0.020  1.080
 X95  CAK  HAK   single    0.930  0.020  1.080
 X95  CAN  HAN   single    0.930  0.020  1.080
 X95  CAO  HAO   single    0.930  0.020  1.080
 X95  CAP  HAP   single    0.930  0.020  1.080
 X95  NXZ  HXZ   single    0.860  0.020  1.020
 X95  CAR  HAR1  single    0.970  0.020  1.090
 X95  CAR  HAR2  single    0.970  0.020  1.090
 X95  CAS  HAS1  single    0.970  0.020  1.090
 X95  CAS  HAS2  single    0.970  0.020  1.090
 X95  CAU  HAU1  single    0.970  0.020  1.090
 X95  CAU  HAU2  single    0.970  0.020  1.090
 X95  CAW  HAW1  single    0.970  0.020  1.090
 X95  CAW  HAW2  single    0.970  0.020  1.090
 X95  CBJ  HBJ   single    0.970  0.020  1.090
 X95  NAX  HAX   single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 X95  O     C    CA    117.24  3.000
 X95  CA    C    OXT   116.18  3.000
 X95  O     C    OXT   126.56  3.000
 X95  HA    CA   N     109.44  3.000
 X95  HA    CA   CB    106.64  3.000
 X95  N     CA   CB    111.42  3.000
 X95  HA    CA   C     107.13  3.000
 X95  CB    CA   C     109.58  3.000
 X95  N     CA   C     112.38  3.000
 X95  HB2C  CB   HB1C  106.83  3.000
 X95  HB2C  CB   CAT   109.41  3.000
 X95  HB1C  CB   CAT   109.59  3.000
 X95  HB2C  CB   CA    109.12  3.000
 X95  HB1C  CB   CA    109.37  3.000
 X95  CAT   CB   CA    112.36  3.000
 X95  HAG   CAG  CAI   120.30  3.000
 X95  HAG   CAG  CAH   120.27  3.000
 X95  CAI   CAG  CAH   119.43  3.000
 X95  HAH   CAH  CAL   119.84  3.000
 X95  HAH   CAH  CAG   120.02  3.000
 X95  CAL   CAH  CAG   120.14  3.000
 X95  HAI   CAI  CAM   119.82  3.000
 X95  HAI   CAI  CAG   120.03  3.000
 X95  CAM   CAI  CAG   120.14  3.000
 X95  HAL   CAL  CBD   119.31  3.000
 X95  HAL   CAL  CAH   119.64  3.000
 X95  CBD   CAL  CAH   121.05  3.000
 X95  HAT2  CAT  HAT1  107.02  3.000
 X95  HAT2  CAT  CBD   110.11  3.000
 X95  HAT1  CAT  CBD   109.82  3.000
 X95  HAT2  CAT  CB    108.92  3.000
 X95  HAT1  CAT  CB    108.69  3.000
 X95  CBD   CAT  CB    112.14  3.000
 X95  CAM   CBD  CAT   120.86  3.000
 X95  CAT   CBD  CAL   120.93  3.000
 X95  CAM   CBD  CAL   118.19  3.000
 X95  HAM   CAM  CBD   119.34  3.000
 X95  HAM   CAM  CAI   119.61  3.000
 X95  CBD   CAM  CAI   121.05  3.000
 X95  HAA2  NAA  HAA1  105.36  3.000
 X95  HAA2  NAA  CAQ   109.41  3.000
 X95  HAA1  NAA  CAQ   109.11  3.000
 X95  H     N    CBI   108.72  3.000
 X95  H     N    CA    105.32  3.000
 X95  CBI   N    CA    114.99  3.000
 X95  HAQ2  CAQ  HAQ1  106.13  3.000
 X95  HAQ2  CAQ  CAR   108.77  3.000
 X95  HAQ1  CAQ  CAR   108.99  3.000
 X95  HAQ2  CAQ  NAA   113.42  3.000
 X95  HAQ1  CAQ  NAA   108.18  3.000
 X95  CAR   CAQ  NAA   111.16  3.000
 X95  HAR2  CAR  HAR1  106.49  3.000
 X95  HAR2  CAR  CAS   109.78  3.000
 X95  HAR1  CAR  CAS   109.42  3.000
 X95  HAR2  CAR  CAQ   109.11  3.000
 X95  HAR1  CAR  CAQ   109.22  3.000
 X95  CAS   CAR  CAQ   112.64  3.000
 X95  HAU2  CAU  HAU1  106.28  3.000
 X95  HAU2  CAU  CBI   108.89  3.000
 X95  HAU1  CAU  CBI   108.73  3.000
 X95  HAU2  CAU  CAS   110.24  3.000
 X95  HAU1  CAU  CAS   108.73  3.000
 X95  CBI   CAU  CAS   113.69  3.000
 X95  NAX   CBC  CBI   114.61  3.000
 X95  CBI   CBC  OAD   121.45  3.000
 X95  NAX   CBC  OAD   123.93  3.000
 X95  HBI   CBI  CBC   108.53  3.000
 X95  HBI   CBI  CAU   107.48  3.000
 X95  CBC   CBI  CAU   109.38  3.000
 X95  HBI   CBI  N     111.59  3.000
 X95  CBC   CBI  N     108.45  3.000
 X95  CAU   CBI  N     111.35  3.000
 X95  HAJ   CAJ  CAN   119.41  3.000
 X95  HAJ   CAJ  CAK   119.34  3.000
 X95  CAN   CAJ  CAK   121.25  3.000
 X95  HAK   CAK  CAO   119.78  3.000
 X95  HAK   CAK  CAJ   119.25  3.000
 X95  CAO   CAK  CAJ   120.97  3.000
 X95  HAN   CAN  CBF   121.39  3.000
 X95  HAN   CAN  CAJ   121.09  3.000
 X95  CBF   CAN  CAJ   117.52  3.000
 X95  HAO   CAO  CBG   120.59  3.000
 X95  HAO   CAO  CAK   120.30  3.000
 X95  CBG   CAO  CAK   119.11  3.000
 X95  HAP   CAP  NXZ   120.31  3.000
 X95  HAP   CAP  CBE   129.36  3.000
 X95  NXZ   CAP  CBE   110.34  3.000
 X95  HAW2  CAW  HAW1  106.46  3.000
 X95  HAW2  CAW  CBJ   108.25  3.000
 X95  HAW1  CAW  CBJ   108.75  3.000
 X95  HAW2  CAW  CBE   110.77  3.000
 X95  HAW1  CAW  CBE   109.67  3.000
 X95  CBJ   CAW  CBE   112.72  3.000
 X95  HAX   NAX  CBJ   115.56  3.000
 X95  HAX   NAX  CBC   118.51  3.000
 X95  CBJ   NAX  CBC   125.13  3.000
 X95  CBJ   CBB  OAF   117.60  3.000
 X95  CBJ   CBB  OAC   115.20  3.000
 X95  OAF   CBB  OAC   127.17  3.000
 X95  CBG   CBE  CAW   126.86  3.000
 X95  CBG   CBE  CAP   105.93  3.000
 X95  CAW   CBE  CAP   127.05  3.000
 X95  NXZ   CBF  CBG   107.26  3.000
 X95  NXZ   CBF  CAN   130.56  3.000
 X95  CBG   CBF  CAN   122.17  3.000
 X95  CBF   CBG  CBE   107.30  3.000
 X95  CBF   CBG  CAO   118.98  3.000
 X95  CBE   CBG  CAO   133.73  3.000
 X95  HBJ   CBJ  CBB   108.79  3.000
 X95  HBJ   CBJ  NAX   108.28  3.000
 X95  CBB   CBJ  NAX   111.14  3.000
 X95  HBJ   CBJ  CAW   108.15  3.000
 X95  CBB   CBJ  CAW   109.76  3.000
 X95  NAX   CBJ  CAW   110.64  3.000
 X95  HXZ   NXZ  CBF   125.79  3.000
 X95  HXZ   NXZ  CAP   125.02  3.000
 X95  CBF   NXZ  CAP   109.17  3.000
 X95  HAS2  CAS  HAS1  105.86  3.000
 X95  HAS2  CAS  CAU   109.06  3.000
 X95  HAS1  CAS  CAU   110.66  3.000
 X95  HAS2  CAS  CAR   109.52  3.000
 X95  HAS1  CAS  CAR   109.08  3.000
 X95  CAU   CAS  CAR   112.45  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 X95  CONST_01  CBD   CAL  CAH  CAG     0.00   0.0  0
 X95  CONST_02  CBD   CAM  CAI  CAG     0.00   0.0  0
 X95  CONST_03  CAM   CAI  CAG  CAH     0.00   0.0  0
 X95  CONST_04  CAM   CBD  CAL  CAH     0.00   0.0  0
 X95  CONST_05  CAL   CAH  CAG  CAI     0.00   0.0  0
 X95  CONST_06  CAL   CBD  CAM  CAI     0.00   0.0  0
 X95  CONST_07  CBG   CAO  CAK  CAJ     0.00   0.0  0
 X95  CONST_08  CBG   CBF  CAN  CAJ     0.00   0.0  0
 X95  CONST_09  NXZ   CBF  CAN  CAJ   180.00   0.0  0
 X95  CONST_10  CBF   CAN  CAJ  CAK     0.00   0.0  0
 X95  CONST_11  CBE   CBG  CAO  CAK   180.00   0.0  0
 X95  CONST_12  CBF   CBG  CAO  CAK     0.00   0.0  0
 X95  CONST_13  CAO   CAK  CAJ  CAN     0.00   0.0  0
 X95  CONST_14  CAO   CBG  CBF  CAN     0.00   0.0  0
 X95  CONST_15  CBE   CBG  CBF  CAN   180.00   0.0  0
 X95  CONST_16  CAP   NXZ  CBF  CAN   180.00   0.0  0
 X95  CONST_17  CAP   CBE  CBG  CAO   180.00   0.0  0
 X95  CONST_18  NXZ   CBF  CBG  CAO   180.00   0.0  0
 X95  CONST_19  CBF   CBG  CBE  CAP     0.00   0.0  0
 X95  CONST_20  CBG   CBF  NXZ  CAP     0.00   0.0  0
 X95  CONST_21  CBF   NXZ  CAP  CBE     0.00   0.0  0
 X95  CONST_22  NXZ   CBF  CBG  CBE     0.00   0.0  0
 X95  CONST_23  NXZ   CAP  CBE  CBG     0.00   0.0  0
 X95  CONST_24  CAT   CBD  CAL  CAH   180.00   0.0  0
 X95  CONST_25  CAT   CBD  CAM  CAI   180.00   0.0  0
 X95  CONST_26  CAW   CBE  CBG  CAO     0.00   0.0  0
 X95  CONST_27  NXZ   CAP  CBE  CAW   180.00   0.0  0
 X95  CONST_28  CBF   CBG  CBE  CAW   180.00   0.0  0
 X95  CONST_29  HAL   CAL  CAH  CAG   180.00   0.0  0
 X95  CONST_30  HAM   CAM  CAI  CAG   180.00   0.0  0
 X95  CONST_31  HAI   CAI  CAG  CAH   180.00   0.0  0
 X95  CONST_32  HAH   CAH  CAG  CAI   180.00   0.0  0
 X95  CONST_33  HAG   CAG  CAH  CAL   180.00   0.0  0
 X95  CONST_34  HAO   CAO  CAK  CAJ   180.00   0.0  0
 X95  CONST_35  HAN   CAN  CAJ  CAK   180.00   0.0  0
 X95  CONST_36  HAK   CAK  CAJ  CAN   180.00   0.0  0
 X95  CONST_37  HXZ   NXZ  CBF  CAN     0.00   0.0  0
 X95  CONST_38  HAJ   CAJ  CAK  CAO   180.00   0.0  0
 X95  CONST_39  HAP   CAP  NXZ  CBF   180.00   0.0  0
 X95  CONST_40  CBJ   NAX  CBC  OAD     0.00   0.0  0
 X95  CONST_41  CBJ   NAX  CBC  CBI   180.00   0.0  0
 X95  CONST_42  HAX   NAX  CBC  OAD   180.00   0.0  0
 X95  Var_01    CAL   CBD  CAT  CB     94.62  30.0  2
 X95  Var_02    CBJ   CAW  CBE  CAP   -94.75  30.0  2
 X95  Var_03    CBD   CAT  CB   CA   -179.55  30.0  3
 X95  Var_04    CAS   CAR  CAQ  NAA   179.60  30.0  3
 X95  Var_05    CAU   CAS  CAR  CAQ   178.84  30.0  3
 X95  Var_06    CBI   CAU  CAS  CAR   178.48  30.0  3
 X95  Var_07    HAA1  NAA  CAQ  CAR    65.20  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 X95  chir_01  CA   C    N    CB   negativ
 X95  chir_02  CBI  N    CBC  CAU  positiv
 X95  chir_03  CBJ  NAX  CAW  CBB  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 X95  plan-1  CAG  0.020
 X95  plan-1  CAH  0.020
 X95  plan-1  CAI  0.020
 X95  plan-1  CAL  0.020
 X95  plan-1  CAT  0.020
 X95  plan-1  CBD  0.020
 X95  plan-1  CAM  0.020
 X95  plan-1  HAG  0.020
 X95  plan-1  HAH  0.020
 X95  plan-1  HAI  0.020
 X95  plan-1  HAL  0.020
 X95  plan-1  HAM  0.020
 X95  plan-2  CAJ  0.020
 X95  plan-2  CAK  0.020
 X95  plan-2  CAN  0.020
 X95  plan-2  CAO  0.020
 X95  plan-2  CAP  0.020
 X95  plan-2  CAW  0.020
 X95  plan-2  CBE  0.020
 X95  plan-2  CBF  0.020
 X95  plan-2  CBG  0.020
 X95  plan-2  NXZ  0.020
 X95  plan-2  HAJ  0.020
 X95  plan-2  HAK  0.020
 X95  plan-2  HAN  0.020
 X95  plan-2  HAO  0.020
 X95  plan-2  HAP  0.020
 X95  plan-2  HXZ  0.020
 X95  plan-3  CBC  0.020
 X95  plan-3  CBI  0.020
 X95  plan-3  NAX  0.020
 X95  plan-3  CBJ  0.020
 X95  plan-3  HAX  0.020
 X95  plan-3  OAD  0.020
 X95  plan-4  C    0.020
 X95  plan-4  OXT  0.020
 X95  plan-4  CA   0.020
 X95  plan-4  O    0.020
 X95  plan-5  OAC  0.020
 X95  plan-5  OAF  0.020
 X95  plan-5  CBB  0.020
 X95  plan-5  CBJ  0.020

