# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:45:04 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6
#
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
 G4Q  G4Q  ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide  ligand  74  41  .  2021-08-10  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G4Q
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
 G4Q  CAL  C  CR16  0  -0.273   -2.7917  -1.7885  -0.0154
 G4Q  CAM  C  CR16  0  -0.235   -1.7004  -2.5502   0.3707
 G4Q  CAN  C  CR16  0  -0.265   -1.5635  -2.9580   1.6922
 G4Q  CAO  C  CR16  0  -0.241   -2.5315  -2.6063   2.6226
 G4Q  CAP  C  CR16  0  -0.294   -3.6265  -1.8459   2.2351
 G4Q  CAK  C  CR6   0   0.009   -3.7656  -1.4230   0.9144
 G4Q  CAH  C  CR6   0   0.038   -4.9475  -0.6338   0.5082
 G4Q  CAG  C  CR16  0  -0.193   -6.2138  -1.0980   0.8040
 G4Q  CAD  C  CR66  0  -0.173   -7.3394  -0.4045   0.3678
 G4Q  CAC  C  CR6   0   0.531   -8.6811  -0.8992   0.6712
 G4Q  OBO  O  O     0  -0.472   -8.9148  -1.9045   1.3266
 G4Q  NAB  N  NR16  0  -0.680   -9.6901  -0.1322   0.1504
 G4Q  CAA  C  CR16  0   0.038   -9.5120   0.9999  -0.5900
 G4Q  CAF  C  CR16  0  -0.433   -8.2851   1.4735  -0.8800
 G4Q  CAE  C  CR66  0   0.327   -7.1458   0.7609  -0.3908
 G4Q  NAJ  N  N     0  -0.459   -5.9203   1.2288  -0.6565
 G4Q  CAI  C  CR6   0   0.199   -4.8577   0.5817  -0.2150
 G4Q  CAQ  C  CR6   0   0.002   -3.5570   1.2190  -0.5173
 G4Q  CAV  C  CR16  0  -0.270   -3.3036   1.7081  -1.7951
 G4Q  CAU  C  CR16  0  -0.304   -2.0872   2.3061  -2.0903
 G4Q  CAR  C  CR16  0  -0.257   -2.5797   1.3725   0.4653
 G4Q  CAS  C  CR16  0  -0.262   -1.3778   1.9919   0.1726
 G4Q  CAT  C  CR6   0   0.080   -1.1113   2.4596  -1.1123
 G4Q  CAW  C  CH2   0  -0.321    0.1888   3.1540  -1.4212
 G4Q  NAX  N  NT    0  -0.420    1.3216   2.5148  -0.7894
 G4Q  CBC  C  CH2   0  -0.286    2.5029   3.3522  -0.8059
 G4Q  CBB  C  CH2   0  -0.308    3.6328   2.6879  -0.0456
 G4Q  CAY  C  CH2   0  -0.276    1.6224   1.2255  -1.3769
 G4Q  CAZ  C  CH2   0  -0.313    2.7507   0.5341  -0.6347
 G4Q  NBA  N  NT    0  -0.517    3.9281   1.3764  -0.6045
 G4Q  CBD  C  CR6   0   0.352    5.1424   0.7876  -0.2443
 G4Q  CBI  C  CR16  0  -0.315    6.3389   1.5106  -0.3555
 G4Q  CBH  C  CR16  0  -0.335    7.5548   0.9367  -0.0489
 G4Q  CBE  C  CR16  0  -0.347    5.2461  -0.5337   0.1947
 G4Q  CBF  C  CR16  0  -0.307    6.4711  -1.1217   0.4910
 G4Q  CBG  C  CR6   0   0.340    7.6492  -0.3916   0.3759
 G4Q  NBJ  N  NH1   0  -0.743    8.9335  -0.8818   0.6501
 G4Q  CBK  C  C     0   0.545    9.3228  -2.1285   1.0099
 G4Q  OBM  O  O     0  -0.480    8.5547  -3.0668   1.1454
 G4Q  CBL  C  CH2   0  -0.579   10.8110  -2.2622   1.2619
 G4Q  CBN  C  CH3   0  -0.660   11.3495  -3.6322   0.8808
 G4Q  H1   H  HCR6  0   0.252   -2.8897  -1.4819  -1.0490
 G4Q  H2   H  HCR6  0   0.256   -0.9557  -2.8288  -0.3636
 G4Q  H3   H  HCR6  0   0.257   -0.7077  -3.5483   1.9932
 G4Q  H4   H  HCR6  0   0.258   -2.4342  -2.9194   3.6540
 G4Q  H5   H  HCR6  0   0.255   -4.3700  -1.5638   2.9709
 G4Q  H6   H  HCR6  0   0.272   -6.3348  -2.0226   1.3547
 G4Q  H7   H  HCR6  0   0.315  -10.4199   1.4828  -0.9188
 G4Q  H8   H  HCR6  0   0.275   -8.1596   2.3714  -1.4659
 G4Q  H10  H  HCR6  0   0.250   -4.0516   1.5996  -2.5700
 G4Q  H11  H  HCR6  0   0.250   -1.8953   2.6547  -3.0985
 G4Q  H12  H  HCR6  0   0.255   -2.7609   1.0175   1.4717
 G4Q  H13  H  HCR6  0   0.244   -0.6273   2.1025   0.9449
 G4Q  H14  H  HCH2  0   0.215    0.3104   3.2357  -2.5142
 G4Q  H15  H  HCH2  0   0.256    0.1302   4.1816  -1.0477
 G4Q  H17  H  HCH2  0   0.197    2.8383   3.5743  -1.8333
 G4Q  H18  H  HCH2  0   0.243    2.2736   4.3070  -0.3270
 G4Q  H19  H  HCH2  0   0.254    4.5090   3.3303  -0.1028
 G4Q  H20  H  HCH2  0   0.215    3.3564   2.6052   1.0162
 G4Q  H21  H  HCH2  0   0.244    0.7385   0.5865  -1.3304
 G4Q  H22  H  HCH2  0   0.199    1.8971   1.3231  -2.4414
 G4Q  H23  H  HCH2  0   0.211    2.4117   0.2646   0.3775
 G4Q  H24  H  HCH2  0   0.251    2.9793  -0.3937  -1.1608
 G4Q  H25  H  HCR6  0   0.263    6.3308   2.5325  -0.7113
 G4Q  H26  H  HCR6  0   0.266    8.4549   1.5311  -0.1580
 G4Q  H27  H  HCR6  0   0.267    4.3623  -1.1432   0.3223
 G4Q  H28  H  HCR6  0   0.276    6.4845  -2.1476   0.8206
 G4Q  H29  H  HNH1  0   0.411    9.6709  -0.2012   0.5517
 G4Q  H30  H  HCH2  0   0.254   11.3623  -1.4794   0.7367
 G4Q  H31  H  HCH2  0   0.274   10.9741  -2.0815   2.3292
 G4Q  H32  H  HCH3  0   0.231   10.8489  -4.4275   1.4303
 G4Q  H33  H  HCH3  0   0.230   11.2234  -3.8260  -0.1845
 G4Q  H34  H  HCH3  0   0.237   12.4139  -3.6923   1.1043
 G4Q  H35  H  HNR6  0   0.425  -10.6352  -0.4411   0.3311

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
 G4Q  OBO  CAC  double    1.223  0.020  1.223
 G4Q  CAC  NAB  single    1.370  0.020  1.370
 G4Q  CAC  CAD  single    1.462  0.020  1.462
 G4Q  NAB  CAA  single    1.364  0.020  1.364
 G4Q  CAA  CAF  double    1.347  0.020  1.347
 G4Q  CAP  CAO  aromatic  1.388  0.020  1.388
 G4Q  CAP  CAK  aromatic  1.394  0.020  1.394
 G4Q  CAD  CAG  aromatic  1.392  0.020  1.392
 G4Q  CAD  CAE  aromatic  1.404  0.020  1.404
 G4Q  CAO  CAN  aromatic  1.388  0.020  1.388
 G4Q  CAG  CAH  aromatic  1.381  0.020  1.381
 G4Q  CAF  CAE  single    1.430  0.020  1.430
 G4Q  CAE  NAJ  aromatic  1.338  0.020  1.338
 G4Q  CAH  CAK  single    1.478  0.020  1.478
 G4Q  CAH  CAI  aromatic  1.417  0.020  1.417
 G4Q  CAK  CAL  aromatic  1.395  0.020  1.395
 G4Q  CAN  CAM  aromatic  1.390  0.020  1.390
 G4Q  NAJ  CAI  aromatic  1.320  0.020  1.320
 G4Q  CAI  CAQ  single    1.480  0.020  1.480
 G4Q  CAL  CAM  aromatic  1.386  0.020  1.386
 G4Q  CAR  CAQ  aromatic  1.394  0.020  1.394
 G4Q  CAR  CAS  aromatic  1.383  0.020  1.383
 G4Q  CAQ  CAV  aromatic  1.392  0.020  1.392
 G4Q  CAS  CAT  aromatic  1.393  0.020  1.393
 G4Q  CAV  CAU  aromatic  1.387  0.020  1.387
 G4Q  CAT  CAU  aromatic  1.390  0.020  1.390
 G4Q  CAT  CAW  single    1.506  0.020  1.506
 G4Q  CAY  CAZ  single    1.517  0.020  1.517
 G4Q  CAY  NAX  single    1.448  0.020  1.448
 G4Q  CAW  NAX  single    1.446  0.020  1.446
 G4Q  CAZ  NBA  single    1.448  0.020  1.448
 G4Q  NAX  CBC  single    1.448  0.020  1.448
 G4Q  CBE  CBF  aromatic  1.391  0.020  1.391
 G4Q  CBE  CBD  aromatic  1.396  0.020  1.396
 G4Q  CBC  CBB  single    1.515  0.020  1.515
 G4Q  NBA  CBD  single    1.397  0.020  1.397
 G4Q  NBA  CBB  single    1.456  0.020  1.456
 G4Q  CBF  CBG  aromatic  1.391  0.020  1.391
 G4Q  CBD  CBI  aromatic  1.402  0.020  1.402
 G4Q  CBG  NBJ  single    1.402  0.020  1.402
 G4Q  CBG  CBH  aromatic  1.398  0.020  1.398
 G4Q  CBI  CBH  aromatic  1.379  0.020  1.379
 G4Q  OBM  CBK  double    1.220  0.020  1.220
 G4Q  NBJ  CBK  single    1.355  0.020  1.355
 G4Q  CBK  CBL  single    1.515  0.020  1.515
 G4Q  CBN  CBL  single    1.521  0.020  1.521
 G4Q  CAL  H1   single    0.930  0.020  1.080
 G4Q  CAM  H2   single    0.930  0.020  1.080
 G4Q  CAN  H3   single    0.930  0.020  1.080
 G4Q  CAO  H4   single    0.930  0.020  1.080
 G4Q  CAP  H5   single    0.930  0.020  1.080
 G4Q  CAG  H6   single    0.930  0.020  1.080
 G4Q  CAA  H7   single    0.930  0.020  1.080
 G4Q  CAF  H8   single    0.930  0.020  1.080
 G4Q  CAV  H10  single    0.930  0.020  1.080
 G4Q  CAU  H11  single    0.930  0.020  1.080
 G4Q  CAR  H12  single    0.930  0.020  1.080
 G4Q  CAS  H13  single    0.930  0.020  1.080
 G4Q  CAW  H14  single    0.970  0.020  1.090
 G4Q  CAW  H15  single    0.970  0.020  1.090
 G4Q  CBC  H17  single    0.970  0.020  1.090
 G4Q  CBC  H18  single    0.970  0.020  1.090
 G4Q  CBB  H19  single    0.970  0.020  1.090
 G4Q  CBB  H20  single    0.970  0.020  1.090
 G4Q  CAY  H21  single    0.970  0.020  1.090
 G4Q  CAY  H22  single    0.970  0.020  1.090
 G4Q  CAZ  H23  single    0.970  0.020  1.090
 G4Q  CAZ  H24  single    0.970  0.020  1.090
 G4Q  CBI  H25  single    0.930  0.020  1.080
 G4Q  CBH  H26  single    0.930  0.020  1.080
 G4Q  CBE  H27  single    0.930  0.020  1.080
 G4Q  CBF  H28  single    0.930  0.020  1.080
 G4Q  NBJ  H29  single    0.860  0.020  1.020
 G4Q  CBL  H30  single    0.970  0.020  1.090
 G4Q  CBL  H31  single    0.970  0.020  1.090
 G4Q  CBN  H32  single    0.970  0.020  1.090
 G4Q  CBN  H33  single    0.970  0.020  1.090
 G4Q  CBN  H34  single    0.970  0.020  1.090
 G4Q  NAB  H35  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
 G4Q  H1   CAL  CAK  119.92  3.000
 G4Q  H1   CAL  CAM  119.54  3.000
 G4Q  CAK  CAL  CAM  120.54  3.000
 G4Q  H2   CAM  CAN  120.12  3.000
 G4Q  H2   CAM  CAL  119.63  3.000
 G4Q  CAN  CAM  CAL  120.25  3.000
 G4Q  H3   CAN  CAO  120.21  3.000
 G4Q  H3   CAN  CAM  120.16  3.000
 G4Q  CAO  CAN  CAM  119.63  3.000
 G4Q  H4   CAO  CAP  119.69  3.000
 G4Q  H4   CAO  CAN  120.19  3.000
 G4Q  CAP  CAO  CAN  120.12  3.000
 G4Q  H5   CAP  CAK  119.74  3.000
 G4Q  H5   CAP  CAO  119.62  3.000
 G4Q  CAK  CAP  CAO  120.62  3.000
 G4Q  CAH  CAK  CAP  120.15  3.000
 G4Q  CAH  CAK  CAL  120.99  3.000
 G4Q  CAP  CAK  CAL  118.84  3.000
 G4Q  CAI  CAH  CAG  117.12  3.000
 G4Q  CAI  CAH  CAK  123.20  3.000
 G4Q  CAG  CAH  CAK  119.66  3.000
 G4Q  H6   CAG  CAD  119.63  3.000
 G4Q  H6   CAG  CAH  119.90  3.000
 G4Q  CAD  CAG  CAH  120.45  3.000
 G4Q  CAE  CAD  CAC  121.31  3.000
 G4Q  CAE  CAD  CAG  118.12  3.000
 G4Q  CAC  CAD  CAG  120.56  3.000
 G4Q  NAB  CAC  OBO  121.55  3.000
 G4Q  NAB  CAC  CAD  114.05  3.000
 G4Q  OBO  CAC  CAD  124.40  3.000
 G4Q  H35  NAB  CAA  118.21  3.000
 G4Q  H35  NAB  CAC  116.72  3.000
 G4Q  CAA  NAB  CAC  125.07  3.000
 G4Q  H7   CAA  CAF  122.91  3.000
 G4Q  H7   CAA  NAB  115.26  3.000
 G4Q  CAF  CAA  NAB  121.84  3.000
 G4Q  H8   CAF  CAE  120.50  3.000
 G4Q  H8   CAF  CAA  121.01  3.000
 G4Q  CAE  CAF  CAA  118.49  3.000
 G4Q  NAJ  CAE  CAF  119.17  3.000
 G4Q  NAJ  CAE  CAD  121.58  3.000
 G4Q  CAF  CAE  CAD  119.25  3.000
 G4Q  CAI  NAJ  CAE  119.95  3.000
 G4Q  CAQ  CAI  NAJ  115.35  3.000
 G4Q  CAQ  CAI  CAH  121.96  3.000
 G4Q  NAJ  CAI  CAH  122.69  3.000
 G4Q  CAR  CAQ  CAV  118.74  3.000
 G4Q  CAV  CAQ  CAI  119.94  3.000
 G4Q  CAR  CAQ  CAI  121.31  3.000
 G4Q  H10  CAV  CAU  119.79  3.000
 G4Q  H10  CAV  CAQ  119.76  3.000
 G4Q  CAU  CAV  CAQ  120.43  3.000
 G4Q  H11  CAU  CAT  119.65  3.000
 G4Q  H11  CAU  CAV  119.46  3.000
 G4Q  CAT  CAU  CAV  120.89  3.000
 G4Q  H12  CAR  CAS  119.28  3.000
 G4Q  H12  CAR  CAQ  120.11  3.000
 G4Q  CAS  CAR  CAQ  120.61  3.000
 G4Q  H13  CAS  CAT  119.41  3.000
 G4Q  H13  CAS  CAR  119.81  3.000
 G4Q  CAT  CAS  CAR  120.77  3.000
 G4Q  CAW  CAT  CAS  120.61  3.000
 G4Q  CAW  CAT  CAU  120.84  3.000
 G4Q  CAS  CAT  CAU  118.53  3.000
 G4Q  H15  CAW  H14  105.93  3.000
 G4Q  H15  CAW  NAX  107.92  3.000
 G4Q  H14  CAW  NAX  112.30  3.000
 G4Q  H15  CAW  CAT  108.45  3.000
 G4Q  H14  CAW  CAT  109.43  3.000
 G4Q  NAX  CAW  CAT  112.51  3.000
 G4Q  CAY  NAX  CBC  109.92  3.000
 G4Q  CBC  NAX  CAW  112.24  3.000
 G4Q  CAY  NAX  CAW  112.27  3.000
 G4Q  H18  CBC  H17  107.22  3.000
 G4Q  H18  CBC  CBB  108.64  3.000
 G4Q  H17  CBC  CBB  109.20  3.000
 G4Q  H18  CBC  NAX  109.22  3.000
 G4Q  H17  CBC  NAX  112.02  3.000
 G4Q  CBB  CBC  NAX  110.43  3.000
 G4Q  H20  CBB  H19  107.31  3.000
 G4Q  H20  CBB  NBA  110.72  3.000
 G4Q  H19  CBB  NBA  110.39  3.000
 G4Q  H20  CBB  CBC  109.26  3.000
 G4Q  H19  CBB  CBC  108.37  3.000
 G4Q  NBA  CBB  CBC  110.70  3.000
 G4Q  H22  CAY  H21  107.12  3.000
 G4Q  H22  CAY  CAZ  109.09  3.000
 G4Q  H21  CAY  CAZ  108.33  3.000
 G4Q  H22  CAY  NAX  111.36  3.000
 G4Q  H21  CAY  NAX  109.61  3.000
 G4Q  CAZ  CAY  NAX  111.20  3.000
 G4Q  H24  CAZ  H23  107.44  3.000
 G4Q  H24  CAZ  NBA  109.53  3.000
 G4Q  H23  CAZ  NBA  111.94  3.000
 G4Q  H24  CAZ  CAY  107.91  3.000
 G4Q  H23  CAZ  CAY  109.41  3.000
 G4Q  NBA  CAZ  CAY  110.47  3.000
 G4Q  CBD  NBA  CAZ  117.85  3.000
 G4Q  CBD  NBA  CBB  117.20  3.000
 G4Q  CAZ  NBA  CBB  111.53  3.000
 G4Q  CBE  CBD  CBI  116.71  3.000
 G4Q  CBI  CBD  NBA  120.26  3.000
 G4Q  CBE  CBD  NBA  123.00  3.000
 G4Q  H25  CBI  CBH  118.21  3.000
 G4Q  H25  CBI  CBD  120.43  3.000
 G4Q  CBH  CBI  CBD  121.34  3.000
 G4Q  H26  CBH  CBG  119.70  3.000
 G4Q  H26  CBH  CBI  118.78  3.000
 G4Q  CBG  CBH  CBI  121.51  3.000
 G4Q  H27  CBE  CBF  117.16  3.000
 G4Q  H27  CBE  CBD  120.66  3.000
 G4Q  CBF  CBE  CBD  122.18  3.000
 G4Q  H28  CBF  CBG  120.97  3.000
 G4Q  H28  CBF  CBE  118.60  3.000
 G4Q  CBG  CBF  CBE  120.43  3.000
 G4Q  NBJ  CBG  CBF  125.19  3.000
 G4Q  NBJ  CBG  CBH  116.98  3.000
 G4Q  CBF  CBG  CBH  117.83  3.000
 G4Q  H29  NBJ  CBK  115.91  3.000
 G4Q  H29  NBJ  CBG  114.52  3.000
 G4Q  CBK  NBJ  CBG  129.57  3.000
 G4Q  CBL  CBK  OBM  122.14  3.000
 G4Q  CBL  CBK  NBJ  114.05  3.000
 G4Q  OBM  CBK  NBJ  123.80  3.000
 G4Q  H31  CBL  H30  105.98  3.000
 G4Q  H31  CBL  CBN  109.89  3.000
 G4Q  H30  CBL  CBN  110.27  3.000
 G4Q  H31  CBL  CBK  107.09  3.000
 G4Q  H30  CBL  CBK  110.65  3.000
 G4Q  CBN  CBL  CBK  112.69  3.000
 G4Q  H34  CBN  H33  107.68  3.000
 G4Q  H34  CBN  H32  107.79  3.000
 G4Q  H33  CBN  H32  108.07  3.000
 G4Q  H34  CBN  CBL  110.14  3.000
 G4Q  H33  CBN  CBL  111.35  3.000
 G4Q  H32  CBN  CBL  111.64  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
 G4Q  CONST_01  CAO  CAP  CAK  CAL     0.00   0.0  0
 G4Q  CONST_04  CAO  CAN  CAM  CAL     0.00   0.0  0
 G4Q  CONST_05  CAP  CAO  CAN  CAM     0.00   0.0  0
 G4Q  CONST_06  CAP  CAK  CAL  CAM     0.00   0.0  0
 G4Q  CONST_07  CAH  CAK  CAL  CAM   180.00   0.0  0
 G4Q  CONST_08  CAK  CAP  CAO  CAN     0.00   0.0  0
 G4Q  CONST_09  CAK  CAL  CAM  CAN     0.00   0.0  0
 G4Q  CONST_10  CAH  CAK  CAP  CAO   180.00   0.0  0
 G4Q  CONST_13  CAD  CAG  CAH  CAK   180.00   0.0  0
 G4Q  CONST_14  NAJ  CAI  CAH  CAK   180.00   0.0  0
 G4Q  CONST_15  CAQ  CAI  CAH  CAK     0.00   0.0  0
 G4Q  CONST_16  CAE  CAD  CAG  CAH     0.00   0.0  0
 G4Q  CONST_17  CAE  NAJ  CAI  CAH     0.00   0.0  0
 G4Q  CONST_20  NAJ  CAE  CAD  CAG     0.00   0.0  0
 G4Q  CONST_21  NAJ  CAI  CAH  CAG     0.00   0.0  0
 G4Q  CONST_22  CAQ  CAI  CAH  CAG   180.00   0.0  0
 G4Q  CONST_23  CAI  CAH  CAG  CAD     0.00   0.0  0
 G4Q  CONST_24  CAI  NAJ  CAE  CAD     0.00   0.0  0
 G4Q  CONST_25  CAQ  CAI  NAJ  CAE   180.00   0.0  0
 G4Q  CONST_28  CAS  CAR  CAQ  CAI   180.00   0.0  0
 G4Q  CONST_29  CAU  CAV  CAQ  CAI   180.00   0.0  0
 G4Q  CONST_30  CAT  CAS  CAR  CAQ     0.00   0.0  0
 G4Q  CONST_31  CAT  CAU  CAV  CAQ     0.00   0.0  0
 G4Q  CONST_32  CAS  CAR  CAQ  CAV     0.00   0.0  0
 G4Q  CONST_33  CAS  CAT  CAU  CAV     0.00   0.0  0
 G4Q  CONST_34  CAR  CAQ  CAV  CAU     0.00   0.0  0
 G4Q  CONST_35  CAR  CAS  CAT  CAU     0.00   0.0  0
 G4Q  CONST_36  CBG  CBF  CBE  CBD     0.00   0.0  0
 G4Q  CONST_37  CBG  CBH  CBI  CBD     0.00   0.0  0
 G4Q  CONST_38  CBF  CBE  CBD  CBI     0.00   0.0  0
 G4Q  CONST_39  CBF  CBG  CBH  CBI     0.00   0.0  0
 G4Q  CONST_40  CBE  CBF  CBG  CBH     0.00   0.0  0
 G4Q  CONST_41  CBE  CBD  CBI  CBH     0.00   0.0  0
 G4Q  CONST_42  CBF  CBE  CBD  NBA   180.00   0.0  0
 G4Q  CONST_43  CBH  CBI  CBD  NBA   180.00   0.0  0
 G4Q  CONST_44  CAA  NAB  CAC  CAD     0.00   0.0  0
 G4Q  CONST_45  CAW  CAT  CAU  CAV   180.00   0.0  0
 G4Q  CONST_46  CAW  CAT  CAS  CAR   180.00   0.0  0
 G4Q  CONST_47  NBJ  CBG  CBH  CBI   180.00   0.0  0
 G4Q  CONST_48  NBJ  CBG  CBF  CBE   180.00   0.0  0
 G4Q  CONST_49  CAA  NAB  CAC  OBO   180.00   0.0  0
 G4Q  CONST_50  H5   CAP  CAK  CAL   180.00   0.0  0
 G4Q  CONST_51  H3   CAN  CAM  CAL   180.00   0.0  0
 G4Q  CONST_52  H4   CAO  CAN  CAM   180.00   0.0  0
 G4Q  CONST_53  H1   CAL  CAM  CAN   180.00   0.0  0
 G4Q  CONST_54  H2   CAM  CAN  CAO   180.00   0.0  0
 G4Q  CONST_55  H6   CAG  CAH  CAK     0.00   0.0  0
 G4Q  CONST_56  H12  CAR  CAQ  CAI     0.00   0.0  0
 G4Q  CONST_57  H10  CAV  CAQ  CAI     0.00   0.0  0
 G4Q  CONST_58  H13  CAS  CAR  CAQ   180.00   0.0  0
 G4Q  CONST_59  H11  CAU  CAV  CAQ   180.00   0.0  0
 G4Q  CONST_60  H27  CBE  CBD  NBA     0.00   0.0  0
 G4Q  CONST_61  H25  CBI  CBD  NBA     0.00   0.0  0
 G4Q  CONST_62  H28  CBF  CBE  CBD   180.00   0.0  0
 G4Q  CONST_63  H26  CBH  CBI  CBD   180.00   0.0  0
 G4Q  CONST_64  H35  NAB  CAC  CAD   180.00   0.0  0
 G4Q  CONST_65  CBK  NBJ  CBG  CBH   180.00   0.0  0
 G4Q  CONST_66  CBK  NBJ  CBG  CBF     0.00   0.0  0
 G4Q  CONST_67  H29  NBJ  CBG  CBH     0.00   0.0  0
 G4Q  CONST_68  OBM  CBK  NBJ  CBG     0.00   0.0  0
 G4Q  CONST_69  CBL  CBK  NBJ  CBG   180.00   0.0  0
 G4Q  Var_01    NBA  CAZ  CAY  NAX   -56.36  30.0  1
 G4Q  Var_02    NBA  CBB  CBC  NAX    57.23  30.0  1
 G4Q  Var_03    CAZ  CAY  NAX  CBC    58.29  30.0  1
 G4Q  Var_04    CAZ  NBA  CBB  CBC   -55.60  30.0  1
 G4Q  Var_05    CAY  NAX  CBC  CBB   -58.49  30.0  1
 G4Q  Var_06    CAY  CAZ  NBA  CBB    54.83  30.0  1
 G4Q  Var_07    CBE  CBD  NBA  CBB   131.88  30.0  2
 G4Q  Var_08    NAX  CAW  CAT  CAU  -140.52  30.0  2
 G4Q  Var_09    CBN  CBL  CBK  NBJ  -147.07  30.0  3
 G4Q  Var_10    H32  CBN  CBL  CBK   -58.69  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
 G4Q  plan-1  CAL  0.020
 G4Q  plan-1  CAM  0.020
 G4Q  plan-1  CAN  0.020
 G4Q  plan-1  CAO  0.020
 G4Q  plan-1  CAP  0.020
 G4Q  plan-1  CAK  0.020
 G4Q  plan-1  CAH  0.020
 G4Q  plan-1  H1   0.020
 G4Q  plan-1  H2   0.020
 G4Q  plan-1  H3   0.020
 G4Q  plan-1  H4   0.020
 G4Q  plan-1  H5   0.020
 G4Q  plan-2  CAI  0.020
 G4Q  plan-2  CAQ  0.020
 G4Q  plan-2  CAV  0.020
 G4Q  plan-2  CAU  0.020
 G4Q  plan-2  CAR  0.020
 G4Q  plan-2  CAS  0.020
 G4Q  plan-2  CAT  0.020
 G4Q  plan-2  CAW  0.020
 G4Q  plan-2  H10  0.020
 G4Q  plan-2  H11  0.020
 G4Q  plan-2  H12  0.020
 G4Q  plan-2  H13  0.020
 G4Q  plan-3  NBA  0.020
 G4Q  plan-3  CBD  0.020
 G4Q  plan-3  CBI  0.020
 G4Q  plan-3  CBH  0.020
 G4Q  plan-3  CBE  0.020
 G4Q  plan-3  CBF  0.020
 G4Q  plan-3  CBG  0.020
 G4Q  plan-3  NBJ  0.020
 G4Q  plan-3  H25  0.020
 G4Q  plan-3  H26  0.020
 G4Q  plan-3  H27  0.020
 G4Q  plan-3  H28  0.020
 G4Q  plan-4  CAK  0.020
 G4Q  plan-4  CAH  0.020
 G4Q  plan-4  CAG  0.020
 G4Q  plan-4  CAD  0.020
 G4Q  plan-4  CAC  0.020
 G4Q  plan-4  OBO  0.020
 G4Q  plan-4  NAB  0.020
 G4Q  plan-4  CAA  0.020
 G4Q  plan-4  CAF  0.020
 G4Q  plan-4  CAE  0.020
 G4Q  plan-4  NAJ  0.020
 G4Q  plan-4  CAI  0.020
 G4Q  plan-4  CAQ  0.020
 G4Q  plan-4  H6   0.020
 G4Q  plan-4  H7   0.020
 G4Q  plan-4  H8   0.020
 G4Q  plan-4  H35  0.020
 G4Q  plan-5  CBG  0.020
 G4Q  plan-5  NBJ  0.020
 G4Q  plan-5  CBK  0.020
 G4Q  plan-5  OBM  0.020
 G4Q  plan-5  CBL  0.020
 G4Q  plan-5  H29  0.020

