# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:08:16 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 1-[4-(4-{4-[(6-amino-9H-purin-9-yl)methyl]phenyl}butyl)benzyl]-4-(dimethylamino)pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc45)cc3)cc2)cc1
#
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
 QMQ  QMQ  1-[4-(4-{4-[(6-amino-9H-purin-9-yl)methyl]phenyl}butyl)benzyl]-4-(dimethylamino)pyridinium  ligand  71  37  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QMQ
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
 QMQ  CAA   C  CH3   0  -0.552   11.6331   0.5703   2.3054
 QMQ  NBI   N  NT    0  -0.478   11.1405   1.0316   1.0193
 QMQ  CAB   C  CH3   0  -0.552   11.7327   2.2088   0.4081
 QMQ  CBE   C  CR6   0   0.535   10.1789   0.3624   0.3905
 QMQ  CAM   C  CR16  0  -0.428    9.5962  -0.8117   0.9368
 QMQ  CAP   C  CR16  0   0.077    8.6058  -1.4606   0.2680
 QMQ  CAL   C  CR16  0  -0.428    9.6755   0.7749  -0.8713
 QMQ  CAO   C  CR16  0   0.075    8.6822   0.0706  -1.4773
 QMQ  NBK   N  NR6   1  -0.428    8.1484  -1.0353  -0.9251
 QMQ  CAW   C  CH2   0  -0.485    7.0147  -1.7193  -1.5685
 QMQ  CBD   C  CR6   0   0.146    5.7013  -1.1925  -1.0633
 QMQ  CAK   C  CR16  0  -0.281    5.1176  -0.0716  -1.6450
 QMQ  CAG   C  CR16  0  -0.298    3.9275   0.4391  -1.1497
 QMQ  CAJ   C  CR16  0  -0.286    5.0659  -1.7949   0.0175
 QMQ  CAF   C  CR16  0  -0.297    3.8751  -1.2811   0.5095
 QMQ  CBB   C  CR6   0   0.133    3.2883  -0.1556  -0.0640
 QMQ  CAU   C  CH2   0  -0.509    1.9688   0.3627   0.4317
 QMQ  CAS   C  CH2   0  -0.417    0.7916  -0.3093  -0.2773
 QMQ  CAR   C  CH2   0  -0.416   -0.5545   0.2101   0.2074
 QMQ  CAT   C  CH2   0  -0.508   -1.7324  -0.4545  -0.5072
 QMQ  CBA   C  CR6   0   0.130   -3.0525   0.0771  -0.0264
 QMQ  CAE   C  CR16  0  -0.297   -3.5812   1.2536  -0.5561
 QMQ  CAI   C  CR16  0  -0.278   -4.7717   1.7790  -0.0791
 QMQ  CAD   C  CR16  0  -0.304   -3.7545  -0.5558   0.9952
 QMQ  CAH   C  CR16  0  -0.273   -4.9498  -0.0341   1.4720
 QMQ  CBC   C  CR6   0   0.116   -5.4701   1.1402   0.9416
 QMQ  CAV   C  CH2   0  -0.429   -6.7781   1.6984   1.4356
 QMQ  N9    N  NR5   0  -0.482   -7.8758   1.3805   0.5404
 QMQ  C8    C  CR15  0   0.105   -8.4153   2.1838  -0.4214
 QMQ  N7    N  N     0  -0.454   -9.3459   1.6049  -1.1240
 QMQ  C5    C  CR56  0  -0.006   -9.4221   0.3412  -0.5993
 QMQ  C4    C  CR56  0   0.489   -8.5119   0.1811   0.4352
 QMQ  N3    N  N     0  -0.451   -8.3262  -0.9177   1.1652
 QMQ  C2    C  CR16  0   0.038   -9.1326  -1.8939   0.7889
 QMQ  N1    N  N     0  -0.475  -10.0473  -1.8871  -0.1785
 QMQ  C6    C  CR6   0   0.454  -10.2242  -0.7752  -0.9007
 QMQ  N6    N  NH2   0  -0.818  -11.1420  -0.7636  -1.8689
 QMQ  HAA1  H  HCH3  0   0.262   10.8255   0.4947   3.0339
 QMQ  HAA2  H  HCH3  0   0.261   12.1207  -0.4024   2.2224
 QMQ  HAA3  H  HCH3  0   0.276   12.3591   1.2809   2.6851
 QMQ  HAB1  H  HCH3  0   0.261   12.2221   1.9644  -0.5358
 QMQ  HAB2  H  HCH3  0   0.261   10.9829   2.9793   0.2241
 QMQ  HAB3  H  HCH3  0   0.276   12.4794   2.6201   1.0787
 QMQ  HAM   H  HCR6  0   0.317    9.9143  -1.2238   1.8818
 QMQ  HAL   H  HCR6  0   0.317   10.0558   1.6447  -1.3837
 QMQ  HAP   H  HCR6  0   0.333    8.1509  -2.3546   0.6693
 QMQ  HAO   H  HCR6  0   0.332    8.2883   0.3704  -2.4374
 QMQ  HAW1  H  HCH2  0   0.313    7.1164  -1.5779  -2.6432
 QMQ  HAW2  H  HCH2  0   0.314    7.1196  -2.7843  -1.3684
 QMQ  HAK   H  HCR6  0   0.255    5.5907   0.4088  -2.4940
 QMQ  HAJ   H  HCR6  0   0.258    5.4976  -2.6753   0.4801
 QMQ  HAG   H  HCR6  0   0.252    3.4869   1.3112  -1.6189
 QMQ  HAF   H  HCR6  0   0.251    3.3930  -1.7669   1.3500
 QMQ  HAU1  H  HCH2  0   0.242    1.8844   0.1945   1.5086
 QMQ  HAU2  H  HCH2  0   0.241    1.9124   1.4434   0.2761
 QMQ  HAS1  H  HCH2  0   0.226    0.8808  -0.1486  -1.3564
 QMQ  HAS2  H  HCH2  0   0.226    0.8475  -1.3916  -0.1228
 QMQ  HAR1  H  HCH2  0   0.226   -0.6467   0.0461   1.2857
 QMQ  HAR2  H  HCH2  0   0.225   -0.6056   1.2932   0.0566
 QMQ  HAT1  H  HCH2  0   0.240   -1.6365  -0.2910  -1.5843
 QMQ  HAT2  H  HCH2  0   0.240   -1.6868  -1.5352  -0.3484
 QMQ  HAE   H  HCR6  0   0.247   -3.0512   1.7680  -1.3496
 QMQ  HAD   H  HCR6  0   0.246   -3.3653  -1.4723   1.4238
 QMQ  HAI   H  HCR6  0   0.248   -5.1562   2.6982  -0.5071
 QMQ  HAH   H  HCR6  0   0.249   -5.4869  -0.5514   2.2575
 QMQ  HAV1  H  HCH2  0   0.289   -7.0195   1.3059   2.4226
 QMQ  HAV2  H  HCH2  0   0.293   -6.7334   2.7842   1.5208
 QMQ  H8    H  HCR5  0   0.293   -8.0796   3.2027  -0.5495
 QMQ  H2    H  HCR6  0   0.250   -9.0422  -2.8263   1.3362
 QMQ  H61N  H  HNH2  0   0.411  -11.3051   0.0595  -2.4211
 QMQ  H62N  H  HNH2  0   0.403  -11.7012  -1.5791  -2.0496

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
 QMQ  CAA  NBI   single    1.452  0.020  1.452
 QMQ  NBI  CAB   single    1.453  0.020  1.453
 QMQ  NBI  CBE   single    1.330  0.020  1.330
 QMQ  CBE  CAM   aromatic  1.420  0.020  1.420
 QMQ  CBE  CAL   aromatic  1.420  0.020  1.420
 QMQ  CAM  CAP   aromatic  1.360  0.020  1.360
 QMQ  CAP  NBK   aromatic  1.347  0.020  1.347
 QMQ  CAL  CAO   aromatic  1.360  0.020  1.360
 QMQ  CAO  NBK   aromatic  1.346  0.020  1.346
 QMQ  NBK  CAW   single    1.472  0.020  1.472
 QMQ  CAW  CBD   single    1.503  0.020  1.503
 QMQ  CBD  CAK   aromatic  1.391  0.020  1.391
 QMQ  CBD  CAJ   aromatic  1.391  0.020  1.391
 QMQ  CAK  CAG   aromatic  1.387  0.020  1.387
 QMQ  CAG  CBB   aromatic  1.393  0.020  1.393
 QMQ  CAJ  CAF   aromatic  1.387  0.020  1.387
 QMQ  CAF  CBB   aromatic  1.393  0.020  1.393
 QMQ  CBB  CAU   single    1.502  0.020  1.502
 QMQ  CAU  CAS   single    1.530  0.020  1.530
 QMQ  CAS  CAR   single    1.522  0.020  1.522
 QMQ  CAR  CAT   single    1.530  0.020  1.530
 QMQ  CAT  CBA   single    1.502  0.020  1.502
 QMQ  CBA  CAE   aromatic  1.394  0.020  1.394
 QMQ  CBA  CAD   aromatic  1.392  0.020  1.392
 QMQ  CAE  CAI   aromatic  1.386  0.020  1.386
 QMQ  CAI  CBC   aromatic  1.392  0.020  1.392
 QMQ  CAD  CAH   aromatic  1.389  0.020  1.389
 QMQ  CAH  CBC   aromatic  1.390  0.020  1.390
 QMQ  CBC  CAV   single    1.506  0.020  1.506
 QMQ  CAV  N9    single    1.452  0.020  1.452
 QMQ  N9   C8    aromatic  1.364  0.020  1.364
 QMQ  N9   C4    aromatic  1.362  0.020  1.362
 QMQ  C8   N7    aromatic  1.302  0.020  1.302
 QMQ  N7   C5    aromatic  1.370  0.020  1.370
 QMQ  C5   C4    aromatic  1.387  0.020  1.387
 QMQ  C5   C6    aromatic  1.407  0.020  1.407
 QMQ  C4   N3    aromatic  1.332  0.020  1.332
 QMQ  N3   C2    aromatic  1.321  0.020  1.321
 QMQ  C2   N1    aromatic  1.331  0.020  1.331
 QMQ  N1   C6    aromatic  1.338  0.020  1.338
 QMQ  C6   N6    single    1.334  0.020  1.334
 QMQ  CAA  HAA1  single    0.970  0.020  1.090
 QMQ  CAA  HAA2  single    0.970  0.020  1.090
 QMQ  CAA  HAA3  single    0.970  0.020  1.090
 QMQ  CAB  HAB1  single    0.970  0.020  1.090
 QMQ  CAB  HAB2  single    0.970  0.020  1.090
 QMQ  CAB  HAB3  single    0.970  0.020  1.090
 QMQ  CAM  HAM   single    0.930  0.020  1.080
 QMQ  CAL  HAL   single    0.930  0.020  1.080
 QMQ  CAP  HAP   single    0.930  0.020  1.080
 QMQ  CAO  HAO   single    0.930  0.020  1.080
 QMQ  CAW  HAW1  single    0.970  0.020  1.090
 QMQ  CAW  HAW2  single    0.970  0.020  1.090
 QMQ  CAK  HAK   single    0.930  0.020  1.080
 QMQ  CAJ  HAJ   single    0.930  0.020  1.080
 QMQ  CAG  HAG   single    0.930  0.020  1.080
 QMQ  CAF  HAF   single    0.930  0.020  1.080
 QMQ  CAU  HAU1  single    0.970  0.020  1.090
 QMQ  CAU  HAU2  single    0.970  0.020  1.090
 QMQ  CAS  HAS1  single    0.970  0.020  1.090
 QMQ  CAS  HAS2  single    0.970  0.020  1.090
 QMQ  CAR  HAR1  single    0.970  0.020  1.090
 QMQ  CAR  HAR2  single    0.970  0.020  1.090
 QMQ  CAT  HAT1  single    0.970  0.020  1.090
 QMQ  CAT  HAT2  single    0.970  0.020  1.090
 QMQ  CAE  HAE   single    0.930  0.020  1.080
 QMQ  CAD  HAD   single    0.930  0.020  1.080
 QMQ  CAI  HAI   single    0.930  0.020  1.080
 QMQ  CAH  HAH   single    0.930  0.020  1.080
 QMQ  CAV  HAV1  single    0.970  0.020  1.090
 QMQ  CAV  HAV2  single    0.970  0.020  1.090
 QMQ  C8   H8    single    0.930  0.020  1.080
 QMQ  C2   H2    single    0.930  0.020  1.080
 QMQ  N6   H61N  single    0.860  0.020  1.020
 QMQ  N6   H62N  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
 QMQ  HAA3  CAA  HAA2  108.15  3.000
 QMQ  HAA3  CAA  HAA1  107.90  3.000
 QMQ  HAA2  CAA  HAA1  108.66  3.000
 QMQ  HAA3  CAA  NBI   109.21  3.000
 QMQ  HAA2  CAA  NBI   111.55  3.000
 QMQ  HAA1  CAA  NBI   111.25  3.000
 QMQ  CBE   NBI  CAB   120.25  3.000
 QMQ  CBE   NBI  CAA   120.28  3.000
 QMQ  CAB   NBI  CAA   119.45  3.000
 QMQ  HAB3  CAB  HAB2  108.04  3.000
 QMQ  HAB3  CAB  HAB1  108.13  3.000
 QMQ  HAB2  CAB  HAB1  108.70  3.000
 QMQ  HAB3  CAB  NBI   109.14  3.000
 QMQ  HAB2  CAB  NBI   111.29  3.000
 QMQ  HAB1  CAB  NBI   111.43  3.000
 QMQ  CAL   CBE  CAM   115.89  3.000
 QMQ  CAL   CBE  NBI   122.04  3.000
 QMQ  CAM   CBE  NBI   122.07  3.000
 QMQ  HAM   CAM  CAP   117.60  3.000
 QMQ  HAM   CAM  CBE   122.13  3.000
 QMQ  CAP   CAM  CBE   120.28  3.000
 QMQ  HAP   CAP  NBK   116.58  3.000
 QMQ  HAP   CAP  CAM   121.25  3.000
 QMQ  NBK   CAP  CAM   122.17  3.000
 QMQ  HAL   CAL  CAO   117.61  3.000
 QMQ  HAL   CAL  CBE   122.10  3.000
 QMQ  CAO   CAL  CBE   120.29  3.000
 QMQ  HAO   CAO  NBK   116.61  3.000
 QMQ  HAO   CAO  CAL   121.23  3.000
 QMQ  NBK   CAO  CAL   122.15  3.000
 QMQ  CAW   NBK  CAO   120.51  3.000
 QMQ  CAW   NBK  CAP   120.14  3.000
 QMQ  CAO   NBK  CAP   119.22  3.000
 QMQ  HAW2  CAW  HAW1  107.42  3.000
 QMQ  HAW2  CAW  CBD   111.43  3.000
 QMQ  HAW1  CAW  CBD   111.59  3.000
 QMQ  HAW2  CAW  NBK   107.46  3.000
 QMQ  HAW1  CAW  NBK   107.41  3.000
 QMQ  CBD   CAW  NBK   111.31  3.000
 QMQ  CAJ   CBD  CAK   118.82  3.000
 QMQ  CAJ   CBD  CAW   120.58  3.000
 QMQ  CAK   CBD  CAW   120.57  3.000
 QMQ  HAK   CAK  CAG   119.41  3.000
 QMQ  HAK   CAK  CBD   120.09  3.000
 QMQ  CAG   CAK  CBD   120.50  3.000
 QMQ  HAG   CAG  CBB   119.62  3.000
 QMQ  HAG   CAG  CAK   119.39  3.000
 QMQ  CBB   CAG  CAK   120.99  3.000
 QMQ  HAJ   CAJ  CAF   119.42  3.000
 QMQ  HAJ   CAJ  CBD   120.09  3.000
 QMQ  CAF   CAJ  CBD   120.49  3.000
 QMQ  HAF   CAF  CBB   119.61  3.000
 QMQ  HAF   CAF  CAJ   119.40  3.000
 QMQ  CBB   CAF  CAJ   120.99  3.000
 QMQ  CAU   CBB  CAF   120.87  3.000
 QMQ  CAU   CBB  CAG   120.86  3.000
 QMQ  CAF   CBB  CAG   118.20  3.000
 QMQ  HAU2  CAU  HAU1  106.75  3.000
 QMQ  HAU2  CAU  CAS   109.18  3.000
 QMQ  HAU1  CAU  CAS   109.24  3.000
 QMQ  HAU2  CAU  CBB   109.85  3.000
 QMQ  HAU1  CAU  CBB   109.87  3.000
 QMQ  CAS   CAU  CBB   111.81  3.000
 QMQ  HAS2  CAS  HAS1  106.27  3.000
 QMQ  HAS2  CAS  CAR   109.72  3.000
 QMQ  HAS1  CAS  CAR   109.63  3.000
 QMQ  HAS2  CAS  CAU   109.24  3.000
 QMQ  HAS1  CAS  CAU   109.25  3.000
 QMQ  CAR   CAS  CAU   112.53  3.000
 QMQ  HAR2  CAR  HAR1  106.26  3.000
 QMQ  HAR2  CAR  CAT   109.24  3.000
 QMQ  HAR1  CAR  CAT   109.29  3.000
 QMQ  HAR2  CAR  CAS   109.57  3.000
 QMQ  HAR1  CAR  CAS   109.70  3.000
 QMQ  CAT   CAR  CAS   112.58  3.000
 QMQ  HAT2  CAT  HAT1  106.69  3.000
 QMQ  HAT2  CAT  CBA   109.88  3.000
 QMQ  HAT1  CAT  CBA   109.84  3.000
 QMQ  HAT2  CAT  CAR   109.24  3.000
 QMQ  HAT1  CAT  CAR   109.13  3.000
 QMQ  CBA   CAT  CAR   111.93  3.000
 QMQ  CAD   CBA  CAE   118.12  3.000
 QMQ  CAD   CBA  CAT   121.15  3.000
 QMQ  CAE   CBA  CAT   120.68  3.000
 QMQ  HAE   CAE  CAI   119.47  3.000
 QMQ  HAE   CAE  CBA   119.54  3.000
 QMQ  CAI   CAE  CBA   120.98  3.000
 QMQ  HAI   CAI  CBC   120.03  3.000
 QMQ  HAI   CAI  CAE   119.35  3.000
 QMQ  CBC   CAI  CAE   120.62  3.000
 QMQ  HAD   CAD  CAH   119.41  3.000
 QMQ  HAD   CAD  CBA   119.58  3.000
 QMQ  CAH   CAD  CBA   121.02  3.000
 QMQ  HAH   CAH  CBC   119.65  3.000
 QMQ  HAH   CAH  CAD   119.76  3.000
 QMQ  CBC   CAH  CAD   120.58  3.000
 QMQ  CAV   CBC  CAH   120.89  3.000
 QMQ  CAV   CBC  CAI   120.42  3.000
 QMQ  CAH   CBC  CAI   118.68  3.000
 QMQ  HAV2  CAV  HAV1  107.29  3.000
 QMQ  HAV2  CAV  N9    107.30  3.000
 QMQ  HAV1  CAV  N9    108.19  3.000
 QMQ  HAV2  CAV  CBC   111.06  3.000
 QMQ  HAV1  CAV  CBC   110.87  3.000
 QMQ  N9    CAV  CBC   111.93  3.000
 QMQ  C4    N9   C8    106.23  3.000
 QMQ  C4    N9   CAV   126.43  3.000
 QMQ  C8    N9   CAV   127.21  3.000
 QMQ  H8    C8   N7    125.28  3.000
 QMQ  H8    C8   N9    121.06  3.000
 QMQ  N7    C8   N9    113.66  3.000
 QMQ  C5    N7   C8    104.07  3.000
 QMQ  C6    C5   C4    116.24  3.000
 QMQ  C6    C5   N7    132.93  3.000
 QMQ  C4    C5   N7    110.83  3.000
 QMQ  N3    C4   C5    126.54  3.000
 QMQ  N3    C4   N9    128.24  3.000
 QMQ  C5    C4   N9    105.22  3.000
 QMQ  C2    N3   C4    111.61  3.000
 QMQ  H2    C2   N1    115.35  3.000
 QMQ  H2    C2   N3    116.14  3.000
 QMQ  N1    C2   N3    128.51  3.000
 QMQ  C6    N1   C2    119.17  3.000
 QMQ  N6    C6   N1    119.34  3.000
 QMQ  N6    C6   C5    122.73  3.000
 QMQ  N1    C6   C5    117.93  3.000
 QMQ  H62N  N6   H61N  118.40  3.000
 QMQ  H62N  N6   C6    120.40  3.000
 QMQ  H61N  N6   C6    121.18  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
 QMQ  CONST_01  NBK   CAP  CAM  CBE     0.00   0.0  0
 QMQ  CONST_02  NBK   CAO  CAL  CBE     0.00   0.0  0
 QMQ  CONST_03  CAO   CAL  CBE  CAM     0.00   0.0  0
 QMQ  CONST_04  CAO   NBK  CAP  CAM     0.00   0.0  0
 QMQ  CONST_05  CAL   CBE  CAM  CAP     0.00   0.0  0
 QMQ  CONST_06  CAL   CAO  NBK  CAP     0.00   0.0  0
 QMQ  CONST_07  CBB   CAG  CAK  CBD     0.00   0.0  0
 QMQ  CONST_08  CBB   CAF  CAJ  CBD     0.00   0.0  0
 QMQ  CONST_09  CAF   CAJ  CBD  CAK     0.00   0.0  0
 QMQ  CONST_10  CAF   CBB  CAG  CAK     0.00   0.0  0
 QMQ  CONST_11  CAJ   CBD  CAK  CAG     0.00   0.0  0
 QMQ  CONST_12  CAJ   CAF  CBB  CAG     0.00   0.0  0
 QMQ  CONST_13  CBC   CAI  CAE  CBA     0.00   0.0  0
 QMQ  CONST_14  CBC   CAH  CAD  CBA     0.00   0.0  0
 QMQ  CONST_15  CAH   CAD  CBA  CAE     0.00   0.0  0
 QMQ  CONST_16  CAH   CBC  CAI  CAE     0.00   0.0  0
 QMQ  CONST_17  CAD   CBA  CAE  CAI     0.00   0.0  0
 QMQ  CONST_18  CAD   CAH  CBC  CAI     0.00   0.0  0
 QMQ  CONST_19  C5    N7   C8   N9      0.00   0.0  0
 QMQ  CONST_20  N7    C5   C4   N9      0.00   0.0  0
 QMQ  CONST_21  C6    C5   C4   N9    180.00   0.0  0
 QMQ  CONST_22  C2    N3   C4   N9    180.00   0.0  0
 QMQ  CONST_23  C5    C4   N9   C8      0.00   0.0  0
 QMQ  CONST_24  N3    C4   N9   C8    180.00   0.0  0
 QMQ  CONST_25  C4    C5   N7   C8      0.00   0.0  0
 QMQ  CONST_26  C6    C5   N7   C8    180.00   0.0  0
 QMQ  CONST_27  C4    N9   C8   N7      0.00   0.0  0
 QMQ  CONST_28  N3    C4   C5   N7    180.00   0.0  0
 QMQ  CONST_29  N1    C6   C5   N7    180.00   0.0  0
 QMQ  CONST_30  C2    N3   C4   C5      0.00   0.0  0
 QMQ  CONST_31  C2    N1   C6   C5      0.00   0.0  0
 QMQ  CONST_32  N1    C6   C5   C4      0.00   0.0  0
 QMQ  CONST_33  N1    C2   N3   C4      0.00   0.0  0
 QMQ  CONST_34  C6    C5   C4   N3      0.00   0.0  0
 QMQ  CONST_35  C6    N1   C2   N3      0.00   0.0  0
 QMQ  CONST_36  CAP   CAM  CBE  NBI   180.00   0.0  0
 QMQ  CONST_37  CAO   CAL  CBE  NBI   180.00   0.0  0
 QMQ  CONST_38  CAW   NBK  CAP  CAM   180.00   0.0  0
 QMQ  CONST_39  CAW   NBK  CAO  CAL   180.00   0.0  0
 QMQ  CONST_40  CAG   CAK  CBD  CAW   180.00   0.0  0
 QMQ  CONST_41  CAF   CAJ  CBD  CAW   180.00   0.0  0
 QMQ  CONST_42  CAU   CBB  CAG  CAK   180.00   0.0  0
 QMQ  CONST_43  CAU   CBB  CAF  CAJ   180.00   0.0  0
 QMQ  CONST_44  CAI   CAE  CBA  CAT   180.00   0.0  0
 QMQ  CONST_45  CAH   CAD  CBA  CAT   180.00   0.0  0
 QMQ  CONST_46  CAV   CBC  CAI  CAE   180.00   0.0  0
 QMQ  CONST_47  CAV   CBC  CAH  CAD   180.00   0.0  0
 QMQ  CONST_48  N7    C8   N9   CAV   180.00   0.0  0
 QMQ  CONST_49  C5    C4   N9   CAV   180.00   0.0  0
 QMQ  CONST_50  N3    C4   N9   CAV     0.00   0.0  0
 QMQ  CONST_51  N6    C6   C5   N7      0.00   0.0  0
 QMQ  CONST_52  N6    C6   C5   C4    180.00   0.0  0
 QMQ  CONST_53  N6    C6   N1   C2    180.00   0.0  0
 QMQ  CONST_54  HAP   CAP  CAM  CBE   180.00   0.0  0
 QMQ  CONST_55  HAO   CAO  CAL  CBE   180.00   0.0  0
 QMQ  CONST_56  HAL   CAL  CBE  CAM   180.00   0.0  0
 QMQ  CONST_57  HAM   CAM  CBE  CAL   180.00   0.0  0
 QMQ  CONST_58  HAG   CAG  CAK  CBD   180.00   0.0  0
 QMQ  CONST_59  HAF   CAF  CAJ  CBD   180.00   0.0  0
 QMQ  CONST_60  HAJ   CAJ  CBD  CAK   180.00   0.0  0
 QMQ  CONST_61  HAK   CAK  CBD  CAJ   180.00   0.0  0
 QMQ  CONST_62  HAI   CAI  CAE  CBA   180.00   0.0  0
 QMQ  CONST_63  HAH   CAH  CAD  CBA   180.00   0.0  0
 QMQ  CONST_64  HAD   CAD  CBA  CAE   180.00   0.0  0
 QMQ  CONST_65  HAE   CAE  CBA  CAD   180.00   0.0  0
 QMQ  CONST_66  H8    C8   N7   C5    180.00   0.0  0
 QMQ  CONST_67  H2    C2   N3   C4    180.00   0.0  0
 QMQ  CONST_68  CAM   CBE  NBI  CAA     0.00   0.0  0
 QMQ  CONST_69  CAL   CBE  NBI  CAA   180.00   0.0  0
 QMQ  CONST_70  CAM   CBE  NBI  CAB   180.00   0.0  0
 QMQ  CONST_71  CAL   CBE  NBI  CAB     0.00   0.0  0
 QMQ  CONST_72  H61N  N6   C6   C5      0.00   0.0  0
 QMQ  CONST_73  H62N  N6   C6   C5    180.00   0.0  0
 QMQ  Var_01    CBD   CAW  NBK  CAP    84.82  30.0  2
 QMQ  Var_02    CAK   CBD  CAW  NBK    86.19  30.0  2
 QMQ  Var_03    N9    CAV  CBC  CAI    78.37  30.0  2
 QMQ  Var_04    C8    N9   CAV  CBC   -98.15  30.0  2
 QMQ  Var_05    CAS   CAU  CBB  CAG    89.19  30.0  2
 QMQ  Var_06    CAE   CBA  CAT  CAR    83.69  30.0  2
 QMQ  Var_07    CAR   CAS  CAU  CBB  -179.67  30.0  3
 QMQ  Var_08    CBA   CAT  CAR  CAS  -179.50  30.0  3
 QMQ  Var_09    HAA1  CAA  NBI  CBE   -57.08  30.0  3
 QMQ  Var_10    HAB1  CAB  NBI  CBE   -61.67  30.0  3
 QMQ  Var_11    CAT   CAR  CAS  CAU   179.63  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
 QMQ  plan-1  NBI   0.020
 QMQ  plan-1  CBE   0.020
 QMQ  plan-1  CAM   0.020
 QMQ  plan-1  CAP   0.020
 QMQ  plan-1  CAL   0.020
 QMQ  plan-1  CAO   0.020
 QMQ  plan-1  NBK   0.020
 QMQ  plan-1  CAW   0.020
 QMQ  plan-1  HAM   0.020
 QMQ  plan-1  HAL   0.020
 QMQ  plan-1  HAP   0.020
 QMQ  plan-1  HAO   0.020
 QMQ  plan-2  CAW   0.020
 QMQ  plan-2  CBD   0.020
 QMQ  plan-2  CAK   0.020
 QMQ  plan-2  CAG   0.020
 QMQ  plan-2  CAJ   0.020
 QMQ  plan-2  CAF   0.020
 QMQ  plan-2  CBB   0.020
 QMQ  plan-2  CAU   0.020
 QMQ  plan-2  HAK   0.020
 QMQ  plan-2  HAJ   0.020
 QMQ  plan-2  HAG   0.020
 QMQ  plan-2  HAF   0.020
 QMQ  plan-3  CAT   0.020
 QMQ  plan-3  CBA   0.020
 QMQ  plan-3  CAE   0.020
 QMQ  plan-3  CAI   0.020
 QMQ  plan-3  CAD   0.020
 QMQ  plan-3  CAH   0.020
 QMQ  plan-3  CBC   0.020
 QMQ  plan-3  CAV   0.020
 QMQ  plan-3  HAE   0.020
 QMQ  plan-3  HAD   0.020
 QMQ  plan-3  HAI   0.020
 QMQ  plan-3  HAH   0.020
 QMQ  plan-4  CAV   0.020
 QMQ  plan-4  N9    0.020
 QMQ  plan-4  C8    0.020
 QMQ  plan-4  N7    0.020
 QMQ  plan-4  C5    0.020
 QMQ  plan-4  C4    0.020
 QMQ  plan-4  N3    0.020
 QMQ  plan-4  C2    0.020
 QMQ  plan-4  N1    0.020
 QMQ  plan-4  C6    0.020
 QMQ  plan-4  N6    0.020
 QMQ  plan-4  H8    0.020
 QMQ  plan-4  H2    0.020
 QMQ  plan-5  CAA   0.020
 QMQ  plan-5  NBI   0.020
 QMQ  plan-5  CAB   0.020
 QMQ  plan-5  CBE   0.020
 QMQ  plan-6  C6    0.020
 QMQ  plan-6  N6    0.020
 QMQ  plan-6  H61N  0.020
 QMQ  plan-6  H62N  0.020

