# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 18:58:50 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 2-{[3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl]sulfanyl}-N-quinoxalin-6-ylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4
#
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
 ZZQ  ZZQ  2-{[3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl]sulfanyl}-N-quinoxalin-6-ylacetamide  ligand  57  34  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZZQ
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
 ZZQ  CBC   C  CH3   0  -0.439  -3.6751   2.6825  -2.9108
 ZZQ  OBB   O  O2    0  -0.454  -3.5925   1.8950  -1.7360
 ZZQ  CBG   C  CR6   0   0.420  -3.5534   2.5145  -0.5518
 ZZQ  CBH   C  CR16  0  -0.395  -3.6077   3.8933  -0.3636
 ZZQ  CBE   C  CR16  0  -0.229  -3.5570   4.4180   0.9217
 ZZQ  CBD   C  CR16  0  -0.290  -3.4539   3.5942   2.0324
 ZZQ  CAU   C  CR16  0  -0.223  -3.3978   2.2203   1.8491
 ZZQ  CBF   C  CR6   0   0.115  -3.4419   1.6899   0.5732
 ZZQ  NAT   N  NR6   0  -0.610  -3.3710   0.2808   0.3798
 ZZQ  CAS   C  CR6   0   0.562  -4.5702  -0.4418   0.3239
 ZZQ  OBA   O  O     0  -0.469  -5.6323   0.1396   0.4690
 ZZQ  CAR   C  CR6   0  -0.155  -4.4100  -1.8549   0.1007
 ZZQ  CAQ   C  CH2   0  -0.480  -5.6493  -2.6989   0.0193
 ZZQ  CAP   C  CH2   0  -0.449  -5.3644  -4.0781  -0.5607
 ZZQ  CAB   C  CH2   0  -0.449  -4.1238  -4.6841   0.0790
 ZZQ  CAC   C  CH2   0  -0.502  -2.9023  -3.8279  -0.2215
 ZZQ  CAD   C  CR6   0   0.261  -3.1529  -2.3646  -0.0216
 ZZQ  NAE   N  N     0  -0.462  -2.0284  -1.5902   0.0168
 ZZQ  CAF   C  CR6   0   0.351  -2.1668  -0.3254   0.2016
 ZZQ  SAG   S  S2    0   0.099  -0.7860   0.7551   0.2454
 ZZQ  CAH   C  CH2   0  -0.695   0.5288  -0.4571  -0.0188
 ZZQ  CAI   C  C     0   0.574   1.8338   0.3100  -0.0354
 ZZQ  OAA   O  O     0  -0.450   1.8619   1.5246  -0.0454
 ZZQ  NAJ   N  NH1   0  -0.749   2.9220  -0.4973  -0.0487
 ZZQ  CAK   C  CR6   0   0.401   4.2753  -0.1587  -0.0925
 ZZQ  CAL   C  CR16  0  -0.423   5.1841  -1.1777   0.0850
 ZZQ  CAM   C  CR66  0   0.253   6.5642  -0.9211   0.0369
 ZZQ  NAN   N  N     0  -0.387   7.4388  -1.9406   0.2163
 ZZQ  CAO   C  CR16  0  -0.113   8.7059  -1.6431   0.1646
 ZZQ  CAZ   C  CR16  0  -0.121   9.1674  -0.3241  -0.0681
 ZZQ  NAY   N  N     0  -0.375   8.3482   0.6741  -0.2440
 ZZQ  CAX   C  CR66  0   0.219   7.0266   0.3956  -0.1941
 ZZQ  CAW   C  CR16  0  -0.293   6.0790   1.4227  -0.3753
 ZZQ  CAV   C  CR16  0  -0.304   4.7383   1.1625  -0.3281
 ZZQ  HBC1  H  HCH3  0   0.234  -2.8150   3.3482  -3.0123
 ZZQ  HBC2  H  HCH3  0   0.264  -3.6822   1.9872  -3.7457
 ZZQ  HBC3  H  HCH3  0   0.235  -4.5916   3.2759  -2.9365
 ZZQ  HBH   H  HCR6  0   0.289  -3.6881   4.5686  -1.2040
 ZZQ  HBE   H  HCR6  0   0.268  -3.5997   5.4919   1.0479
 ZZQ  HBD   H  HCR6  0   0.263  -3.4171   4.0128   3.0285
 ZZQ  HAU   H  HCR6  0   0.273  -3.3140   1.5501   2.6951
 ZZQ  HAQ1  H  HCH2  0   0.242  -6.0855  -2.7985   1.0195
 ZZQ  HAQ2  H  HCH2  0   0.249  -6.4021  -2.1849  -0.5825
 ZZQ  HAP1  H  HCH2  0   0.239  -6.2307  -4.7253  -0.4135
 ZZQ  HAP2  H  HCH2  0   0.225  -5.2123  -3.9982  -1.6414
 ZZQ  HAB1  H  HCH2  0   0.227  -4.2681  -4.7539   1.1614
 ZZQ  HAB2  H  HCH2  0   0.242  -3.9567  -5.7007  -0.2804
 ZZQ  HAC1  H  HCH2  0   0.259  -2.0513  -4.1217   0.3974
 ZZQ  HAC2  H  HCH2  0   0.258  -2.5808  -3.9771  -1.2582
 ZZQ  HAH1  H  HCH2  0   0.323   0.5190  -1.2108   0.7692
 ZZQ  HAH2  H  HCH2  0   0.331   0.3879  -0.9735  -0.9701
 ZZQ  HAJ   H  HNH1  0   0.430   2.7397  -1.4890   0.0132
 ZZQ  HAL   H  HCR6  0   0.283   4.8552  -2.1940   0.2677
 ZZQ  HAV   H  HCR6  0   0.295   4.0397   1.9692  -0.4734
 ZZQ  HAO   H  HCR6  0   0.278   9.4216  -2.4447   0.3070
 ZZQ  HAZ   H  HCR6  0   0.277  10.2319  -0.1238  -0.1037
 ZZQ  HAW   H  HCR6  0   0.275   6.4318   2.4295  -0.5579

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
 ZZQ  CBC  OBB   single    1.417  0.020  1.417
 ZZQ  OBB  CBG   single    1.337  0.020  1.337
 ZZQ  CBG  CBH   aromatic  1.393  0.020  1.393
 ZZQ  CBG  CBF   aromatic  1.399  0.020  1.399
 ZZQ  CBH  CBE   aromatic  1.389  0.020  1.389
 ZZQ  CBE  CBD   aromatic  1.387  0.020  1.387
 ZZQ  CBD  CAU   aromatic  1.387  0.020  1.387
 ZZQ  CAU  CBF   aromatic  1.382  0.020  1.382
 ZZQ  CBF  NAT   single    1.424  0.020  1.424
 ZZQ  NAT  CAS   single    1.401  0.020  1.401
 ZZQ  NAT  CAF   single    1.360  0.020  1.360
 ZZQ  CAS  OBA   double    1.219  0.020  1.219
 ZZQ  CAS  CAR   single    1.440  0.020  1.440
 ZZQ  CAR  CAQ   single    1.502  0.020  1.502
 ZZQ  CAR  CAD   double    1.362  0.020  1.362
 ZZQ  CAQ  CAP   single    1.523  0.020  1.523
 ZZQ  CAP  CAB   single    1.522  0.020  1.522
 ZZQ  CAB  CAC   single    1.522  0.020  1.522
 ZZQ  CAC  CAD   single    1.498  0.020  1.498
 ZZQ  CAD  NAE   single    1.366  0.020  1.366
 ZZQ  NAE  CAF   double    1.286  0.020  1.286
 ZZQ  CAF  SAG   single    1.754  0.020  1.754
 ZZQ  SAG  CAH   single    1.808  0.020  1.808
 ZZQ  CAH  CAI   single    1.514  0.020  1.514
 ZZQ  CAI  OAA   double    1.215  0.020  1.215
 ZZQ  CAI  NAJ   single    1.355  0.020  1.355
 ZZQ  NAJ  CAK   single    1.396  0.020  1.396
 ZZQ  CAK  CAL   aromatic  1.377  0.020  1.377
 ZZQ  CAK  CAV   aromatic  1.420  0.020  1.420
 ZZQ  CAL  CAM   aromatic  1.405  0.020  1.405
 ZZQ  CAM  NAN   aromatic  1.355  0.020  1.355
 ZZQ  CAM  CAX   aromatic  1.415  0.020  1.415
 ZZQ  NAN  CAO   aromatic  1.303  0.020  1.303
 ZZQ  CAO  CAZ   aromatic  1.417  0.020  1.417
 ZZQ  CAZ  NAY   aromatic  1.303  0.020  1.303
 ZZQ  NAY  CAX   aromatic  1.352  0.020  1.352
 ZZQ  CAX  CAW   aromatic  1.409  0.020  1.409
 ZZQ  CAW  CAV   aromatic  1.367  0.020  1.367
 ZZQ  CBC  HBC1  single    0.970  0.020  1.090
 ZZQ  CBC  HBC2  single    0.970  0.020  1.090
 ZZQ  CBC  HBC3  single    0.970  0.020  1.090
 ZZQ  CBH  HBH   single    0.930  0.020  1.080
 ZZQ  CBE  HBE   single    0.930  0.020  1.080
 ZZQ  CBD  HBD   single    0.930  0.020  1.080
 ZZQ  CAU  HAU   single    0.930  0.020  1.080
 ZZQ  CAQ  HAQ1  single    0.970  0.020  1.090
 ZZQ  CAQ  HAQ2  single    0.970  0.020  1.090
 ZZQ  CAP  HAP1  single    0.970  0.020  1.090
 ZZQ  CAP  HAP2  single    0.970  0.020  1.090
 ZZQ  CAB  HAB1  single    0.970  0.020  1.090
 ZZQ  CAB  HAB2  single    0.970  0.020  1.090
 ZZQ  CAC  HAC1  single    0.970  0.020  1.090
 ZZQ  CAC  HAC2  single    0.970  0.020  1.090
 ZZQ  CAH  HAH1  single    0.970  0.020  1.090
 ZZQ  CAH  HAH2  single    0.970  0.020  1.090
 ZZQ  NAJ  HAJ   single    0.860  0.020  1.020
 ZZQ  CAL  HAL   single    0.930  0.020  1.080
 ZZQ  CAV  HAV   single    0.930  0.020  1.080
 ZZQ  CAO  HAO   single    0.930  0.020  1.080
 ZZQ  CAZ  HAZ   single    0.930  0.020  1.080
 ZZQ  CAW  HAW   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
 ZZQ  HBC3  CBC  HBC2  108.91  3.000
 ZZQ  HBC3  CBC  HBC1  109.12  3.000
 ZZQ  HBC2  CBC  HBC1  108.89  3.000
 ZZQ  HBC3  CBC  OBB   111.74  3.000
 ZZQ  HBC2  CBC  OBB   106.37  3.000
 ZZQ  HBC1  CBC  OBB   111.71  3.000
 ZZQ  CBG   OBB  CBC   118.59  3.000
 ZZQ  CBF   CBG  CBH   118.55  3.000
 ZZQ  CBF   CBG  OBB   116.19  3.000
 ZZQ  CBH   CBG  OBB   125.26  3.000
 ZZQ  HBH   CBH  CBE   119.07  3.000
 ZZQ  HBH   CBH  CBG   121.08  3.000
 ZZQ  CBE   CBH  CBG   119.84  3.000
 ZZQ  HBE   CBE  CBD   119.94  3.000
 ZZQ  HBE   CBE  CBH   118.77  3.000
 ZZQ  CBD   CBE  CBH   121.29  3.000
 ZZQ  HBD   CBD  CAU   120.26  3.000
 ZZQ  HBD   CBD  CBE   120.69  3.000
 ZZQ  CAU   CBD  CBE   119.05  3.000
 ZZQ  HAU   CAU  CBF   119.09  3.000
 ZZQ  HAU   CAU  CBD   120.86  3.000
 ZZQ  CBF   CAU  CBD   120.05  3.000
 ZZQ  NAT   CBF  CAU   120.22  3.000
 ZZQ  NAT   CBF  CBG   118.55  3.000
 ZZQ  CAU   CBF  CBG   121.22  3.000
 ZZQ  CAF   NAT  CAS   121.52  3.000
 ZZQ  CAF   NAT  CBF   120.19  3.000
 ZZQ  CAS   NAT  CBF   118.23  3.000
 ZZQ  CAR   CAS  OBA   125.69  3.000
 ZZQ  CAR   CAS  NAT   114.65  3.000
 ZZQ  OBA   CAS  NAT   119.65  3.000
 ZZQ  CAD   CAR  CAQ   123.13  3.000
 ZZQ  CAD   CAR  CAS   118.95  3.000
 ZZQ  CAQ   CAR  CAS   117.92  3.000
 ZZQ  HAQ2  CAQ  HAQ1  105.75  3.000
 ZZQ  HAQ2  CAQ  CAP   110.20  3.000
 ZZQ  HAQ1  CAQ  CAP   109.87  3.000
 ZZQ  HAQ2  CAQ  CAR   109.52  3.000
 ZZQ  HAQ1  CAQ  CAR   109.28  3.000
 ZZQ  CAP   CAQ  CAR   112.04  3.000
 ZZQ  HAP2  CAP  HAP1  106.67  3.000
 ZZQ  HAP2  CAP  CAB   109.33  3.000
 ZZQ  HAP1  CAP  CAB   110.75  3.000
 ZZQ  HAP2  CAP  CAQ   109.63  3.000
 ZZQ  HAP1  CAP  CAQ   109.70  3.000
 ZZQ  CAB   CAP  CAQ   110.67  3.000
 ZZQ  HAB2  CAB  HAB1  106.65  3.000
 ZZQ  HAB2  CAB  CAC   109.64  3.000
 ZZQ  HAB1  CAB  CAC   109.70  3.000
 ZZQ  HAB2  CAB  CAP   110.94  3.000
 ZZQ  HAB1  CAB  CAP   109.50  3.000
 ZZQ  CAC   CAB  CAP   110.33  3.000
 ZZQ  HAC2  CAC  HAC1  105.72  3.000
 ZZQ  HAC2  CAC  CAD   107.96  3.000
 ZZQ  HAC1  CAC  CAD   108.50  3.000
 ZZQ  HAC2  CAC  CAB   110.23  3.000
 ZZQ  HAC1  CAC  CAB   111.23  3.000
 ZZQ  CAD   CAC  CAB   112.89  3.000
 ZZQ  NAE   CAD  CAC   114.82  3.000
 ZZQ  NAE   CAD  CAR   123.04  3.000
 ZZQ  CAC   CAD  CAR   122.14  3.000
 ZZQ  CAF   NAE  CAD   118.24  3.000
 ZZQ  SAG   CAF  NAE   121.66  3.000
 ZZQ  SAG   CAF  NAT   114.79  3.000
 ZZQ  NAE   CAF  NAT   123.55  3.000
 ZZQ  CAH   SAG  CAF    98.96  3.000
 ZZQ  HAH2  CAH  HAH1  107.56  3.000
 ZZQ  HAH2  CAH  CAI   109.96  3.000
 ZZQ  HAH1  CAH  CAI   111.46  3.000
 ZZQ  HAH2  CAH  SAG   110.53  3.000
 ZZQ  HAH1  CAH  SAG   110.57  3.000
 ZZQ  CAI   CAH  SAG   106.78  3.000
 ZZQ  NAJ   CAI  OAA   125.24  3.000
 ZZQ  NAJ   CAI  CAH   112.98  3.000
 ZZQ  OAA   CAI  CAH   121.78  3.000
 ZZQ  HAJ   NAJ  CAK   114.52  3.000
 ZZQ  HAJ   NAJ  CAI   116.07  3.000
 ZZQ  CAK   NAJ  CAI   129.38  3.000
 ZZQ  CAV   CAK  CAL   119.66  3.000
 ZZQ  CAV   CAK  NAJ   123.18  3.000
 ZZQ  CAL   CAK  NAJ   117.15  3.000
 ZZQ  HAL   CAL  CAM   118.38  3.000
 ZZQ  HAL   CAL  CAK   121.03  3.000
 ZZQ  CAM   CAL  CAK   120.59  3.000
 ZZQ  CAX   CAM  NAN   120.72  3.000
 ZZQ  CAX   CAM  CAL   119.79  3.000
 ZZQ  NAN   CAM  CAL   119.48  3.000
 ZZQ  CAO   NAN  CAM   116.79  3.000
 ZZQ  HAO   CAO  CAZ   119.67  3.000
 ZZQ  HAO   CAO  NAN   117.91  3.000
 ZZQ  CAZ   CAO  NAN   122.42  3.000
 ZZQ  HAZ   CAZ  NAY   118.13  3.000
 ZZQ  HAZ   CAZ  CAO   119.83  3.000
 ZZQ  NAY   CAZ  CAO   122.04  3.000
 ZZQ  CAX   NAY  CAZ   116.86  3.000
 ZZQ  CAW   CAX  NAY   120.17  3.000
 ZZQ  CAW   CAX  CAM   118.67  3.000
 ZZQ  NAY   CAX  CAM   121.16  3.000
 ZZQ  HAW   CAW  CAV   120.18  3.000
 ZZQ  HAW   CAW  CAX   118.72  3.000
 ZZQ  CAV   CAW  CAX   121.10  3.000
 ZZQ  HAV   CAV  CAW   119.28  3.000
 ZZQ  HAV   CAV  CAK   120.52  3.000
 ZZQ  CAW   CAV  CAK   120.19  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
 ZZQ  CONST_01  CBD   CBE  CBH  CBG    0.00   0.0  0
 ZZQ  CONST_02  CBD   CAU  CBF  CBG    0.00   0.0  0
 ZZQ  CONST_03  CAU   CBF  CBG  CBH    0.00   0.0  0
 ZZQ  CONST_04  CAU   CBD  CBE  CBH    0.00   0.0  0
 ZZQ  CONST_05  CBF   CBG  CBH  CBE    0.00   0.0  0
 ZZQ  CONST_06  CBF   CAU  CBD  CBE    0.00   0.0  0
 ZZQ  CONST_07  NAN   CAM  CAL  CAK  180.00   0.0  0
 ZZQ  CONST_08  CAX   CAM  CAL  CAK    0.00   0.0  0
 ZZQ  CONST_09  CAX   CAW  CAV  CAK    0.00   0.0  0
 ZZQ  CONST_10  CAW   CAV  CAK  CAL    0.00   0.0  0
 ZZQ  CONST_11  CAO   NAN  CAM  CAL  180.00   0.0  0
 ZZQ  CONST_12  NAY   CAX  CAM  CAL  180.00   0.0  0
 ZZQ  CONST_13  CAW   CAX  CAM  CAL    0.00   0.0  0
 ZZQ  CONST_14  CAV   CAK  CAL  CAM    0.00   0.0  0
 ZZQ  CONST_15  CAZ   CAO  NAN  CAM    0.00   0.0  0
 ZZQ  CONST_16  CAZ   NAY  CAX  CAM    0.00   0.0  0
 ZZQ  CONST_17  CAV   CAW  CAX  CAM    0.00   0.0  0
 ZZQ  CONST_18  NAY   CAX  CAM  NAN    0.00   0.0  0
 ZZQ  CONST_19  CAW   CAX  CAM  NAN  180.00   0.0  0
 ZZQ  CONST_20  NAY   CAZ  CAO  NAN    0.00   0.0  0
 ZZQ  CONST_21  CAX   CAM  NAN  CAO    0.00   0.0  0
 ZZQ  CONST_22  CAX   NAY  CAZ  CAO    0.00   0.0  0
 ZZQ  CONST_23  CAW   CAX  NAY  CAZ  180.00   0.0  0
 ZZQ  CONST_24  CAV   CAW  CAX  NAY  180.00   0.0  0
 ZZQ  CONST_25  NAT   CBF  CBG  CBH  180.00   0.0  0
 ZZQ  CONST_26  NAT   CBF  CAU  CBD  180.00   0.0  0
 ZZQ  CONST_27  CAR   CAS  NAT  CBF  180.00   0.0  0
 ZZQ  CONST_28  NAE   CAF  NAT  CBF  180.00   0.0  0
 ZZQ  CONST_29  CAD   NAE  CAF  NAT    0.00   0.0  0
 ZZQ  CONST_30  NAE   CAF  NAT  CAS    0.00   0.0  0
 ZZQ  CONST_31  CAF   NAT  CAS  CAR    0.00   0.0  0
 ZZQ  CONST_32  CBE   CBH  CBG  OBB  180.00   0.0  0
 ZZQ  CONST_33  CAU   CBF  CBG  OBB  180.00   0.0  0
 ZZQ  CONST_34  NAT   CBF  CBG  OBB    0.00   0.0  0
 ZZQ  CONST_35  CAM   CAL  CAK  NAJ  180.00   0.0  0
 ZZQ  CONST_36  CAW   CAV  CAK  NAJ  180.00   0.0  0
 ZZQ  CONST_37  OBA   CAS  NAT  CBF    0.00   0.0  0
 ZZQ  CONST_38  SAG   CAF  NAT  CBF    0.00   0.0  0
 ZZQ  CONST_39  SAG   CAF  NAT  CAS  180.00   0.0  0
 ZZQ  CONST_40  CAF   NAT  CAS  OBA  180.00   0.0  0
 ZZQ  CONST_41  SAG   CAF  NAE  CAD  180.00   0.0  0
 ZZQ  CONST_42  HBE   CBE  CBH  CBG  180.00   0.0  0
 ZZQ  CONST_43  HAU   CAU  CBF  CBG  180.00   0.0  0
 ZZQ  CONST_44  HBD   CBD  CBE  CBH  180.00   0.0  0
 ZZQ  CONST_45  HBH   CBH  CBE  CBD  180.00   0.0  0
 ZZQ  CONST_46  HAW   CAW  CAV  CAK  180.00   0.0  0
 ZZQ  CONST_47  HAV   CAV  CAK  CAL  180.00   0.0  0
 ZZQ  CONST_48  HAO   CAO  NAN  CAM  180.00   0.0  0
 ZZQ  CONST_49  HAL   CAL  CAM  NAN    0.00   0.0  0
 ZZQ  CONST_50  HAZ   CAZ  CAO  NAN  180.00   0.0  0
 ZZQ  CONST_51  CAL   CAK  NAJ  CAI  180.00   0.0  0
 ZZQ  CONST_52  CAV   CAK  NAJ  CAI    0.00   0.0  0
 ZZQ  CONST_53  HAJ   NAJ  CAK  CAL    0.00   0.0  0
 ZZQ  CONST_54  CAK   NAJ  CAI  CAH  180.00   0.0  0
 ZZQ  CONST_55  CAK   NAJ  CAI  OAA    0.00   0.0  0
 ZZQ  Var_01    CAS   NAT  CBF  CBG  -88.34  30.0  2
 ZZQ  Var_02    CAP   CAQ  CAR  CAS  165.53  30.0  1
 ZZQ  Var_03    CAB   CAP  CAQ  CAR   45.83  30.0  1
 ZZQ  Var_04    CAB   CAC  CAD  CAR  -14.57  30.0  1
 ZZQ  Var_05    CAC   CAB  CAP  CAQ  -62.38  30.0  1
 ZZQ  Var_06    CAD   CAC  CAB  CAP   45.60  30.0  1
 ZZQ  Var_07    CBH   CBG  OBB  CBC    1.03  30.0  2
 ZZQ  Var_08    CAI   CAH  SAG  CAF  179.09  30.0  3
 ZZQ  Var_09    HBC1  CBC  OBB  CBG   60.62  30.0  3
 ZZQ  Var_10    OAA   CAI  CAH  SAG   -8.75  30.0  3

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
 ZZQ  plan-1  OBB  0.020
 ZZQ  plan-1  CBG  0.020
 ZZQ  plan-1  CBH  0.020
 ZZQ  plan-1  CBE  0.020
 ZZQ  plan-1  CBD  0.020
 ZZQ  plan-1  CAU  0.020
 ZZQ  plan-1  CBF  0.020
 ZZQ  plan-1  NAT  0.020
 ZZQ  plan-1  HBH  0.020
 ZZQ  plan-1  HBE  0.020
 ZZQ  plan-1  HBD  0.020
 ZZQ  plan-1  HAU  0.020
 ZZQ  plan-2  NAJ  0.020
 ZZQ  plan-2  CAK  0.020
 ZZQ  plan-2  CAL  0.020
 ZZQ  plan-2  CAM  0.020
 ZZQ  plan-2  NAN  0.020
 ZZQ  plan-2  CAO  0.020
 ZZQ  plan-2  CAZ  0.020
 ZZQ  plan-2  NAY  0.020
 ZZQ  plan-2  CAX  0.020
 ZZQ  plan-2  CAW  0.020
 ZZQ  plan-2  CAV  0.020
 ZZQ  plan-2  HAL  0.020
 ZZQ  plan-2  HAV  0.020
 ZZQ  plan-2  HAO  0.020
 ZZQ  plan-2  HAZ  0.020
 ZZQ  plan-2  HAW  0.020
 ZZQ  plan-3  CAH  0.020
 ZZQ  plan-3  CAI  0.020
 ZZQ  plan-3  OAA  0.020
 ZZQ  plan-3  NAJ  0.020
 ZZQ  plan-3  CAK  0.020
 ZZQ  plan-3  HAJ  0.020
 ZZQ  plan-4  CBF  0.020
 ZZQ  plan-4  NAT  0.020
 ZZQ  plan-4  CAS  0.020
 ZZQ  plan-4  OBA  0.020
 ZZQ  plan-4  CAR  0.020
 ZZQ  plan-4  CAQ  0.020
 ZZQ  plan-4  CAC  0.020
 ZZQ  plan-4  CAD  0.020
 ZZQ  plan-4  NAE  0.020
 ZZQ  plan-4  CAF  0.020
 ZZQ  plan-4  SAG  0.020

