# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:58:54 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4
#
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
 G7X  G7X  N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide  ligand  70  37  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G7X
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
 G7X  CAN   C   CR16  0  -0.246  -2.6526  -0.6134  -1.5523
 G7X  CAO   C   CR16  0  -0.290  -3.6888  -0.5070  -2.4655
 G7X  CAY   C   CR6   0   0.097  -4.9710  -0.9560  -2.1545
 G7X  CAZ   C   CH3   0  -0.723  -6.0846  -0.8593  -3.1550
 G7X  CAX   C   CR16  0  -0.296  -5.1794  -1.5257  -0.9004
 G7X  CAW   C   CR16  0  -0.266  -4.1404  -1.6558   0.0084
 G7X  CAM   C   CR6   0  -0.052  -2.8695  -1.1847  -0.3025
 G7X  CAL   C   C     0   0.543  -1.7531  -1.4196   0.6638
 G7X  OAV   O   O     0  -0.464  -1.5651  -2.5475   1.0886
 G7X  NAK   N   NT    0  -0.470  -0.9852  -0.3493   1.0187
 G7X  CAU   C   CH2   0  -0.341  -1.4734   1.0242   0.8716
 G7X  CBC   C   CH2   0  -0.443  -2.6510   1.3873   1.7700
 G7X  CBD   C   CH2   0  -0.271  -3.1809   2.7723   1.4298
 G7X  NBE   N   NH2   0  -0.799  -4.2844   3.1305   2.3081
 G7X  CAJ   C   CH1   0  -0.201   0.2181  -0.6063   1.8115
 G7X  CAB   C   CH1   0  -0.233   0.1285  -0.1434   3.2743
 G7X  CAA   C   CH3   0  -0.662  -0.9888  -0.8873   3.9998
 G7X  CAC   C   CH3   0  -0.671   1.4524  -0.3875   3.9957
 G7X  CAI   C   CR6   0   0.534   1.4204   0.0026   1.0990
 G7X  NAH   N   N     0  -0.462   1.5567   1.2780   1.1722
 G7X  CAG   C   CR66  0   0.267   2.5774   1.8893   0.4992
 G7X  CAF   C   CR16  0  -0.270   2.7120   3.2802   0.5998
 G7X  CAE   C   CR6   0  -0.031   3.7312   3.9002  -0.0842
 G7X  CLD   CL  CL    0  -0.105   3.9072   5.6149   0.0333
 G7X  CAP   C   CR16  0  -0.218   4.6349   3.1845  -0.8770
 G7X  CAQ   C   CR16  0  -0.286   4.4985   1.8193  -0.9751
 G7X  CAR   C   CR66  0  -0.080   3.4730   1.1634  -0.2883
 G7X  CAS   C   CR6   0   0.577   3.3263  -0.2795  -0.3676
 G7X  OBA   O   O     0  -0.446   4.0441  -0.9998  -1.0356
 G7X  NAT   N   NR6   0  -0.584   2.2881  -0.8085   0.4009
 G7X  CBB   C   CH2   0  -0.400   2.1940  -2.2648   0.4331
 G7X  CBG   C   CR6   0   0.115   1.2383  -2.8517  -0.5730
 G7X  CBH   C   CR16  0  -0.280   0.8915  -4.1937  -0.4415
 G7X  CBK   C   CR16  0  -0.243   0.0439  -4.7974  -1.3552
 G7X  CBJ   C   CR16  0  -0.265  -0.4736  -4.0636  -2.4158
 G7X  CBI   C   CR16  0  -0.225  -0.1320  -2.7278  -2.5513
 G7X  CBF   C   CR16  0  -0.302   0.7211  -2.1233  -1.6351
 G7X  HAN   H   HCR6  0   0.263  -1.6660  -0.2627  -1.8268
 G7X  HAO   H   HCR6  0   0.249  -3.4947  -0.0672  -3.4368
 G7X  HAZ1  H   HCH3  0   0.251  -6.0635  -1.7093  -3.8401
 G7X  HAZ2  H   HCH3  0   0.245  -7.0601  -0.8574  -2.6701
 G7X  HAZ3  H   HCH3  0   0.246  -6.0036   0.0439  -3.7592
 G7X  HAX   H   HCR6  0   0.250  -6.1676  -1.8781  -0.6298
 G7X  HAW   H   HCR6  0   0.256  -4.3293  -2.1129   0.9719
 G7X  HAU1  H   HCH2  0   0.285  -0.6389   1.6893   1.0807
 G7X  HAU2  H   HCH2  0   0.258  -1.7418   1.2091  -0.1679
 G7X  HAJ   H   HCH1  0   0.291   0.3131  -1.6878   1.8401
 G7X  HBC1  H   HCH2  0   0.227  -3.4611   0.6615   1.6636
 G7X  HBC2  H   HCH2  0   0.232  -2.3416   1.3678   2.8187
 G7X  HBD1  H   HCH2  0   0.193  -2.3488   3.4913   1.4545
 G7X  HBD2  H   HCH2  0   0.216  -3.5493   2.7677   0.4000
 G7X  HBE1  H   HNH2  0   0.339  -3.9313   3.2581   3.2489
 G7X  HBE2  H   HNH2  0   0.347  -4.6533   4.0323   2.0346
 G7X  HAB   H   HCH1  0   0.239  -0.0867   0.9295   3.2943
 G7X  HAA1  H   HCH3  0   0.224  -0.7770  -1.9571   4.0498
 G7X  HAA2  H   HCH3  0   0.235  -1.0795  -0.5195   5.0226
 G7X  HAA3  H   HCH3  0   0.237  -1.9594  -0.7640   3.5216
 G7X  HAC1  H   HCH3  0   0.241   2.2739   0.1979   3.5835
 G7X  HAC2  H   HCH3  0   0.243   1.3603  -0.1186   5.0483
 G7X  HAC3  H   HCH3  0   0.221   1.7350  -1.4430   3.9550
 G7X  HAF   H   HCR6  0   0.291   2.0132   3.8388   1.2074
 G7X  HAP   H   HCR6  0   0.290   5.4282   3.6985  -1.4012
 G7X  HAQ   H   HCR6  0   0.278   5.1916   1.2525  -1.5816
 G7X  HBB1  H   HCH2  0   0.308   3.1950  -2.6511   0.2503
 G7X  HBB2  H   HCH2  0   0.286   1.9392  -2.5848   1.4414
 G7X  HBH   H   HCR6  0   0.249   1.2863  -4.7711   0.3869
 G7X  HBF   H   HCR6  0   0.245   0.9680  -1.0768  -1.7636
 G7X  HBK   H   HCR6  0   0.253  -0.2192  -5.8407  -1.2363
 G7X  HBJ   H   HCR6  0   0.252  -1.1385  -4.5321  -3.1297
 G7X  HBI   H   HCR6  0   0.253  -0.5335  -2.1471  -3.3717

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
 G7X  CAN  CAO   aromatic  1.385  0.020  1.385
 G7X  CAN  CAM   aromatic  1.391  0.020  1.391
 G7X  CAO  CAY   aromatic  1.394  0.020  1.394
 G7X  CAY  CAZ   single    1.500  0.020  1.500
 G7X  CAY  CAX   aromatic  1.393  0.020  1.393
 G7X  CAX  CAW   aromatic  1.387  0.020  1.387
 G7X  CAW  CAM   aromatic  1.391  0.020  1.391
 G7X  CAM  CAL   single    1.495  0.020  1.495
 G7X  CAL  OAV   double    1.220  0.020  1.220
 G7X  CAL  NAK   single    1.364  0.020  1.364
 G7X  NAK  CAU   single    1.465  0.020  1.465
 G7X  NAK  CAJ   single    1.464  0.020  1.464
 G7X  CAU  CBC   single    1.525  0.020  1.525
 G7X  CBC  CBD   single    1.521  0.020  1.521
 G7X  CBD  NBE   single    1.455  0.020  1.455
 G7X  CAJ  CAB   single    1.537  0.020  1.537
 G7X  CAJ  CAI   single    1.524  0.020  1.524
 G7X  CAB  CAA   single    1.526  0.020  1.526
 G7X  CAB  CAC   single    1.527  0.020  1.527
 G7X  CAI  NAH   double    1.285  0.020  1.285
 G7X  CAI  NAT   single    1.378  0.020  1.378
 G7X  NAH  CAG   single    1.367  0.020  1.367
 G7X  CAG  CAF   aromatic  1.401  0.020  1.401
 G7X  CAG  CAR   aromatic  1.396  0.020  1.396
 G7X  CAF  CAE   aromatic  1.375  0.020  1.375
 G7X  CAE  CLD   single    1.728  0.020  1.728
 G7X  CAE  CAP   aromatic  1.399  0.020  1.399
 G7X  CAP  CAQ   aromatic  1.375  0.020  1.375
 G7X  CAQ  CAR   aromatic  1.398  0.020  1.398
 G7X  CAR  CAS   single    1.452  0.020  1.452
 G7X  CAS  OBA   double    1.217  0.020  1.217
 G7X  CAS  NAT   single    1.396  0.020  1.396
 G7X  NAT  CBB   single    1.460  0.020  1.460
 G7X  CBB  CBG   single    1.507  0.020  1.507
 G7X  CBG  CBH   aromatic  1.392  0.020  1.392
 G7X  CBG  CBF   aromatic  1.388  0.020  1.388
 G7X  CBH  CBK   aromatic  1.385  0.020  1.385
 G7X  CBK  CBJ   aromatic  1.390  0.020  1.390
 G7X  CBJ  CBI   aromatic  1.385  0.020  1.385
 G7X  CBI  CBF   aromatic  1.390  0.020  1.390
 G7X  CAN  HAN   single    0.930  0.020  1.080
 G7X  CAO  HAO   single    0.930  0.020  1.080
 G7X  CAZ  HAZ1  single    0.970  0.020  1.090
 G7X  CAZ  HAZ2  single    0.970  0.020  1.090
 G7X  CAZ  HAZ3  single    0.970  0.020  1.090
 G7X  CAX  HAX   single    0.930  0.020  1.080
 G7X  CAW  HAW   single    0.930  0.020  1.080
 G7X  CAU  HAU1  single    0.970  0.020  1.090
 G7X  CAU  HAU2  single    0.970  0.020  1.090
 G7X  CAJ  HAJ   single    0.970  0.020  1.090
 G7X  CBC  HBC1  single    0.970  0.020  1.090
 G7X  CBC  HBC2  single    0.970  0.020  1.090
 G7X  CBD  HBD1  single    0.970  0.020  1.090
 G7X  CBD  HBD2  single    0.970  0.020  1.090
 G7X  NBE  HBE1  single    0.890  0.020  1.040
 G7X  NBE  HBE2  single    0.890  0.020  1.040
 G7X  CAB  HAB   single    0.970  0.020  1.090
 G7X  CAA  HAA1  single    0.970  0.020  1.090
 G7X  CAA  HAA2  single    0.970  0.020  1.090
 G7X  CAA  HAA3  single    0.970  0.020  1.090
 G7X  CAC  HAC1  single    0.970  0.020  1.090
 G7X  CAC  HAC2  single    0.970  0.020  1.090
 G7X  CAC  HAC3  single    0.970  0.020  1.090
 G7X  CAF  HAF   single    0.930  0.020  1.080
 G7X  CAP  HAP   single    0.930  0.020  1.080
 G7X  CAQ  HAQ   single    0.930  0.020  1.080
 G7X  CBB  HBB1  single    0.970  0.020  1.090
 G7X  CBB  HBB2  single    0.970  0.020  1.090
 G7X  CBH  HBH   single    0.930  0.020  1.080
 G7X  CBF  HBF   single    0.930  0.020  1.080
 G7X  CBK  HBK   single    0.930  0.020  1.080
 G7X  CBJ  HBJ   single    0.930  0.020  1.080
 G7X  CBI  HBI   single    0.930  0.020  1.080

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
 G7X  HAN   CAN  CAM   120.19  3.000
 G7X  HAN   CAN  CAO   119.33  3.000
 G7X  CAM   CAN  CAO   120.47  3.000
 G7X  HAO   CAO  CAY   119.71  3.000
 G7X  HAO   CAO  CAN   119.21  3.000
 G7X  CAY   CAO  CAN   121.09  3.000
 G7X  CAX   CAY  CAZ   121.05  3.000
 G7X  CAX   CAY  CAO   118.05  3.000
 G7X  CAZ   CAY  CAO   120.88  3.000
 G7X  HAZ3  CAZ  HAZ2  108.18  3.000
 G7X  HAZ3  CAZ  HAZ1  107.21  3.000
 G7X  HAZ2  CAZ  HAZ1  107.34  3.000
 G7X  HAZ3  CAZ  CAY   111.60  3.000
 G7X  HAZ2  CAZ  CAY   111.59  3.000
 G7X  HAZ1  CAZ  CAY   110.73  3.000
 G7X  HAX   CAX  CAW   119.29  3.000
 G7X  HAX   CAX  CAY   119.62  3.000
 G7X  CAW   CAX  CAY   121.09  3.000
 G7X  HAW   CAW  CAM   120.09  3.000
 G7X  HAW   CAW  CAX   119.47  3.000
 G7X  CAM   CAW  CAX   120.43  3.000
 G7X  CAL   CAM  CAW   118.99  3.000
 G7X  CAL   CAM  CAN   121.92  3.000
 G7X  CAW   CAM  CAN   118.85  3.000
 G7X  NAK   CAL  OAV   123.23  3.000
 G7X  NAK   CAL  CAM   117.72  3.000
 G7X  OAV   CAL  CAM   119.05  3.000
 G7X  CAJ   NAK  CAU   119.53  3.000
 G7X  CAJ   NAK  CAL   117.77  3.000
 G7X  CAU   NAK  CAL   121.45  3.000
 G7X  HAU2  CAU  HAU1  105.59  3.000
 G7X  HAU2  CAU  CBC   109.36  3.000
 G7X  HAU1  CAU  CBC   109.49  3.000
 G7X  HAU2  CAU  NAK   109.69  3.000
 G7X  HAU1  CAU  NAK   107.36  3.000
 G7X  CBC   CAU  NAK   114.92  3.000
 G7X  HBC2  CBC  HBC1  106.93  3.000
 G7X  HBC2  CBC  CBD   109.23  3.000
 G7X  HBC1  CBC  CBD   108.94  3.000
 G7X  HBC2  CBC  CAU   110.01  3.000
 G7X  HBC1  CBC  CAU   110.91  3.000
 G7X  CBD   CBC  CAU   110.73  3.000
 G7X  HBD2  CBD  HBD1  106.18  3.000
 G7X  HBD2  CBD  NBE   108.30  3.000
 G7X  HBD1  CBD  NBE   113.52  3.000
 G7X  HBD2  CBD  CBC   108.91  3.000
 G7X  HBD1  CBD  CBC   109.06  3.000
 G7X  NBE   CBD  CBC   110.69  3.000
 G7X  HBE2  NBE  HBE1  105.42  3.000
 G7X  HBE2  NBE  CBD   109.43  3.000
 G7X  HBE1  NBE  CBD   109.10  3.000
 G7X  HAJ   CAJ  CAI   109.94  3.000
 G7X  HAJ   CAJ  CAB   106.25  3.000
 G7X  CAI   CAJ  CAB   111.75  3.000
 G7X  HAJ   CAJ  NAK   105.13  3.000
 G7X  CAI   CAJ  NAK   108.97  3.000
 G7X  CAB   CAJ  NAK   114.51  3.000
 G7X  HAB   CAB  CAC   108.57  3.000
 G7X  HAB   CAB  CAA   108.98  3.000
 G7X  CAC   CAB  CAA   109.41  3.000
 G7X  HAB   CAB  CAJ   108.91  3.000
 G7X  CAC   CAB  CAJ   110.54  3.000
 G7X  CAA   CAB  CAJ   110.39  3.000
 G7X  HAA3  CAA  HAA2  107.42  3.000
 G7X  HAA3  CAA  HAA1  107.70  3.000
 G7X  HAA2  CAA  HAA1  107.68  3.000
 G7X  HAA3  CAA  CAB   112.87  3.000
 G7X  HAA2  CAA  CAB   110.02  3.000
 G7X  HAA1  CAA  CAB   110.94  3.000
 G7X  HAC3  CAC  HAC2  107.21  3.000
 G7X  HAC3  CAC  HAC1  108.04  3.000
 G7X  HAC2  CAC  HAC1  107.24  3.000
 G7X  HAC3  CAC  CAB   111.15  3.000
 G7X  HAC2  CAC  CAB   110.08  3.000
 G7X  HAC1  CAC  CAB   112.89  3.000
 G7X  NAT   CAI  NAH   123.13  3.000
 G7X  NAT   CAI  CAJ   119.90  3.000
 G7X  NAH   CAI  CAJ   116.97  3.000
 G7X  CAG   NAH  CAI   119.68  3.000
 G7X  CAR   CAG  CAF   119.68  3.000
 G7X  CAR   CAG  NAH   121.61  3.000
 G7X  CAF   CAG  NAH   118.71  3.000
 G7X  HAF   CAF  CAE   121.70  3.000
 G7X  HAF   CAF  CAG   119.41  3.000
 G7X  CAE   CAF  CAG   118.89  3.000
 G7X  CAP   CAE  CLD   118.71  3.000
 G7X  CAP   CAE  CAF   122.00  3.000
 G7X  CLD   CAE  CAF   119.28  3.000
 G7X  HAP   CAP  CAQ   120.68  3.000
 G7X  HAP   CAP  CAE   120.38  3.000
 G7X  CAQ   CAP  CAE   118.95  3.000
 G7X  HAQ   CAQ  CAR   119.99  3.000
 G7X  HAQ   CAQ  CAP   119.78  3.000
 G7X  CAR   CAQ  CAP   120.24  3.000
 G7X  CAS   CAR  CAQ   120.89  3.000
 G7X  CAS   CAR  CAG   118.85  3.000
 G7X  CAQ   CAR  CAG   120.25  3.000
 G7X  NAT   CAS  OBA   121.11  3.000
 G7X  NAT   CAS  CAR   114.93  3.000
 G7X  OBA   CAS  CAR   123.95  3.000
 G7X  CBB   NAT  CAS   115.99  3.000
 G7X  CBB   NAT  CAI   122.39  3.000
 G7X  CAS   NAT  CAI   121.62  3.000
 G7X  HBB2  CBB  HBB1  105.47  3.000
 G7X  HBB2  CBB  CBG   110.84  3.000
 G7X  HBB1  CBB  CBG   109.45  3.000
 G7X  HBB2  CBB  NAT   109.20  3.000
 G7X  HBB1  CBB  NAT   106.93  3.000
 G7X  CBG   CBB  NAT   114.50  3.000
 G7X  CBF   CBG  CBH   119.03  3.000
 G7X  CBF   CBG  CBB   122.89  3.000
 G7X  CBH   CBG  CBB   118.06  3.000
 G7X  HBH   CBH  CBK   119.66  3.000
 G7X  HBH   CBH  CBG   119.65  3.000
 G7X  CBK   CBH  CBG   120.69  3.000
 G7X  HBK   CBK  CBJ   120.15  3.000
 G7X  HBK   CBK  CBH   119.76  3.000
 G7X  CBJ   CBK  CBH   120.09  3.000
 G7X  HBJ   CBJ  CBI   120.28  3.000
 G7X  HBJ   CBJ  CBK   120.24  3.000
 G7X  CBI   CBJ  CBK   119.47  3.000
 G7X  HBI   CBI  CBF   119.60  3.000
 G7X  HBI   CBI  CBJ   120.00  3.000
 G7X  CBF   CBI  CBJ   120.40  3.000
 G7X  HBF   CBF  CBI   118.81  3.000
 G7X  HBF   CBF  CBG   120.87  3.000
 G7X  CBI   CBF  CBG   120.32  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
 G7X  CONST_01  CAX   CAY  CAO  CAN     0.00   0.0  0
 G7X  CONST_02  CAX   CAW  CAM  CAN     0.00   0.0  0
 G7X  CONST_03  CAW   CAM  CAN  CAO     0.00   0.0  0
 G7X  CONST_04  CAW   CAX  CAY  CAO     0.00   0.0  0
 G7X  CONST_05  CAM   CAN  CAO  CAY     0.00   0.0  0
 G7X  CONST_06  CAM   CAW  CAX  CAY     0.00   0.0  0
 G7X  CONST_07  CAP   CAE  CAF  CAG     0.00   0.0  0
 G7X  CONST_08  CAP   CAQ  CAR  CAG     0.00   0.0  0
 G7X  CONST_09  CAQ   CAR  CAG  CAF     0.00   0.0  0
 G7X  CONST_10  CAQ   CAP  CAE  CAF     0.00   0.0  0
 G7X  CONST_11  CAR   CAG  CAF  CAE     0.00   0.0  0
 G7X  CONST_12  CAR   CAQ  CAP  CAE     0.00   0.0  0
 G7X  CONST_13  CBJ   CBK  CBH  CBG     0.00   0.0  0
 G7X  CONST_14  CBJ   CBI  CBF  CBG     0.00   0.0  0
 G7X  CONST_15  CBI   CBF  CBG  CBH     0.00   0.0  0
 G7X  CONST_16  CBI   CBJ  CBK  CBH     0.00   0.0  0
 G7X  CONST_17  CBF   CBG  CBH  CBK     0.00   0.0  0
 G7X  CONST_18  CBF   CBI  CBJ  CBK     0.00   0.0  0
 G7X  CONST_19  CAR   CAS  NAT  CAI     0.00   0.0  0
 G7X  CONST_20  CAS   NAT  CAI  NAH     0.00   0.0  0
 G7X  CONST_21  NAT   CAI  NAH  CAG     0.00   0.0  0
 G7X  CONST_22  CAZ   CAY  CAO  CAN   180.00   0.0  0
 G7X  CONST_23  CAL   CAM  CAN  CAO   180.00   0.0  0
 G7X  CONST_24  CAW   CAX  CAY  CAZ   180.00   0.0  0
 G7X  CONST_25  CAL   CAM  CAW  CAX   180.00   0.0  0
 G7X  CONST_26  CLD   CAE  CAF  CAG   180.00   0.0  0
 G7X  CONST_27  CAQ   CAP  CAE  CLD   180.00   0.0  0
 G7X  CONST_28  CBK   CBH  CBG  CBB   180.00   0.0  0
 G7X  CONST_29  CBI   CBF  CBG  CBB   180.00   0.0  0
 G7X  CONST_30  CAG   NAH  CAI  CAJ   180.00   0.0  0
 G7X  CONST_31  CAS   NAT  CAI  CAJ   180.00   0.0  0
 G7X  CONST_32  OBA   CAS  NAT  CAI   180.00   0.0  0
 G7X  CONST_33  CBB   NAT  CAI  NAH   180.00   0.0  0
 G7X  CONST_34  CBB   NAT  CAS  CAR   180.00   0.0  0
 G7X  CONST_35  HAW   CAW  CAM  CAN   180.00   0.0  0
 G7X  CONST_36  HAX   CAX  CAY  CAO   180.00   0.0  0
 G7X  CONST_37  HAN   CAN  CAO  CAY   180.00   0.0  0
 G7X  CONST_38  HAO   CAO  CAY  CAX   180.00   0.0  0
 G7X  CONST_39  HAF   CAF  CAG  NAH     0.00   0.0  0
 G7X  CONST_40  HAQ   CAQ  CAR  CAG   180.00   0.0  0
 G7X  CONST_41  HAP   CAP  CAE  CAF   180.00   0.0  0
 G7X  CONST_42  HBK   CBK  CBH  CBG   180.00   0.0  0
 G7X  CONST_43  HBI   CBI  CBF  CBG   180.00   0.0  0
 G7X  CONST_44  HBF   CBF  CBG  CBH   180.00   0.0  0
 G7X  CONST_45  HBJ   CBJ  CBK  CBH   180.00   0.0  0
 G7X  CONST_46  HBH   CBH  CBK  CBJ   180.00   0.0  0
 G7X  CONST_47  CBB   NAT  CAI  CAJ     0.00   0.0  0
 G7X  CONST_48  CBB   NAT  CAS  OBA     0.00   0.0  0
 G7X  CONST_50  CAJ   NAK  CAL  CAM   180.00   0.0  0
 G7X  CONST_52  CAJ   NAK  CAL  OAV     0.00   0.0  0
 G7X  Var_01    CBG   CBB  NAT  CAI    85.97  30.0  3
 G7X  Var_02    CBH   CBG  CBB  NAT  -167.74  30.0  2
 G7X  Var_03    OAV   CAL  CAM  CAN  -123.70  30.0  2
 G7X  Var_04    HAZ1  CAZ  CAY  CAO    83.65  30.0  2
 G7X  Var_05    CBC   CAU  NAK  CAL    66.02  30.0  3
 G7X  Var_06    CBD   CBC  CAU  NAK  -173.53  30.0  3
 G7X  Var_07    NBE   CBD  CBC  CAU  -178.68  30.0  3
 G7X  Var_08    HBE1  NBE  CBD  CBC    68.08  30.0  3
 G7X  Var_09    HAA1  CAA  CAB  CAJ    63.74  30.0  3
 G7X  Var_10    HAC1  CAC  CAB  CAJ    63.97  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
 G7X  chir_01  CAJ  NAK  CAB  CAI  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
 G7X  plan-1  CAN  0.020
 G7X  plan-1  CAO  0.020
 G7X  plan-1  CAY  0.020
 G7X  plan-1  CAZ  0.020
 G7X  plan-1  CAX  0.020
 G7X  plan-1  CAW  0.020
 G7X  plan-1  CAM  0.020
 G7X  plan-1  CAL  0.020
 G7X  plan-1  HAN  0.020
 G7X  plan-1  HAO  0.020
 G7X  plan-1  HAX  0.020
 G7X  plan-1  HAW  0.020
 G7X  plan-2  CBB  0.020
 G7X  plan-2  CBG  0.020
 G7X  plan-2  CBH  0.020
 G7X  plan-2  CBK  0.020
 G7X  plan-2  CBJ  0.020
 G7X  plan-2  CBI  0.020
 G7X  plan-2  CBF  0.020
 G7X  plan-2  HBH  0.020
 G7X  plan-2  HBF  0.020
 G7X  plan-2  HBK  0.020
 G7X  plan-2  HBJ  0.020
 G7X  plan-2  HBI  0.020
 G7X  plan-3  CAJ  0.020
 G7X  plan-3  CAI  0.020
 G7X  plan-3  NAH  0.020
 G7X  plan-3  CAG  0.020
 G7X  plan-3  CAF  0.020
 G7X  plan-3  CAE  0.020
 G7X  plan-3  CLD  0.020
 G7X  plan-3  CAP  0.020
 G7X  plan-3  CAQ  0.020
 G7X  plan-3  CAR  0.020
 G7X  plan-3  CAS  0.020
 G7X  plan-3  OBA  0.020
 G7X  plan-3  NAT  0.020
 G7X  plan-3  CBB  0.020
 G7X  plan-3  HAF  0.020
 G7X  plan-3  HAP  0.020
 G7X  plan-3  HAQ  0.020
 G7X  plan-4  CAM  0.020
 G7X  plan-4  CAL  0.020
 G7X  plan-4  OAV  0.020
 G7X  plan-4  NAK  0.020
 G7X  plan-4  CAU  0.020
 G7X  plan-4  CAJ  0.020

