# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 05:31:00 2021
#   Inital geometry file: a 196 line input string
#   Ligand name: N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-benzylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc4)C1
#
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
 9MQ  9MQ  N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-benzylglycine  ligand  79  43  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9MQ
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
 9MQ  C20   C  CH2   0  -0.309  29.7449  17.6725  23.2978
 9MQ  C27   C  CH1   0  -0.225  30.9357  18.3037  24.0194
 9MQ  C32   C  CH2   0  -0.311  30.8956  18.0901  25.5345
 9MQ  C33   C  CH2   0  -0.447  32.2815  17.8334  23.4699
 9MQ  N37   N  NT    0  -0.455  32.0105  18.7595  26.1912
 9MQ  C38   C  CH2   0  -0.435  33.4502  18.4694  24.2176
 9MQ  C40   C  CH2   0  -0.306  33.2901  18.2600  25.7183
 9MQ  C41   C  C     0   0.548  31.9330  20.0858  26.5528
 9MQ  N42   N  N     0  -0.712  32.9810  20.8273  26.5485
 9MQ  N43   N  NH2   0  -0.837  30.6670  20.5228  26.8939
 9MQ  N3    N  NC1   0  -0.718  29.7478  13.7062  26.3926
 9MQ  C1    C  CH1   0  -0.261  29.9214  13.3313  25.0064
 9MQ  C2    C  C     0   0.592  31.3450  13.6676  24.5531
 9MQ  O6    O  O     0  -0.461  31.9607  14.5456  25.1348
 9MQ  C4    C  CH2   0  -0.544  28.8975  14.0526  24.1081
 9MQ  C8    C  C     0   0.530  28.9194  15.5641  24.2639
 9MQ  O15   O  O     0  -0.491  28.2894  16.1152  25.1557
 9MQ  N14   N  NH1   0  -0.629  29.6592  16.2278  23.3630
 9MQ  O13   O  OS    0  -0.645  28.5012  11.6888  27.1775
 9MQ  O12   O  OS    0  -0.653  29.5596  13.2854  28.8119
 9MQ  C18   C  CR16  0  -0.303  31.0000  10.2288  27.4192
 9MQ  C11   C  CR6   0  -0.213  31.0842  11.5895  27.5223
 9MQ  C19   C  CR16  0  -0.231  32.3251  12.2472  27.6764
 9MQ  C26   C  CR16  0  -0.298  33.4707  11.5073  27.7149
 9MQ  C35   C  CR16  0  -0.302  34.6029   9.3087  27.6848
 9MQ  C39   C  CR16  0  -0.252  34.5279   7.9437  27.6069
 9MQ  C36   C  CR16  0  -0.252  33.2805   7.3017  27.4626
 9MQ  C31   C  CR16  0  -0.298  32.1288   8.0371  27.3965
 9MQ  C25   C  CR66  0   0.130  32.1760   9.4473  27.4795
 9MQ  C30   C  CR66  0   0.114  33.4298  10.0939  27.6275
 9MQ  N5    N  NT    0  -0.456  31.8506  13.0183  23.4818
 9MQ  C9    C  CH2   0  -0.395  31.1993  11.9524  22.7422
 9MQ  C10   C  CH2   0  -0.457  33.1166  13.4565  22.9543
 9MQ  C16   C  CR6   0   0.106  31.9442  10.6432  22.8291
 9MQ  C17   C  C     0   0.569  32.9382  14.4939  21.8671
 9MQ  C21   C  CR16  0  -0.275  32.5833  10.2494  24.0004
 9MQ  C22   C  CR16  0  -0.307  31.9738   9.7969  21.7252
 9MQ  O23   O  OH1   0  -0.580  34.1057  14.9061  21.4085
 9MQ  O24   O  O     0  -0.438  31.8729  14.8859  21.4618
 9MQ  C28   C  CR16  0  -0.222  33.2424   9.0300  24.0650
 9MQ  C29   C  CR16  0  -0.240  32.6231   8.5718  21.7913
 9MQ  C34   C  CR16  0  -0.271  33.2615   8.1862  22.9624
 9MQ  H201  H  HCH2  0   0.255  29.7933  17.9452  22.2418
 9MQ  H202  H  HCH2  0   0.252  28.8165  18.0898  23.6904
 9MQ  H27   H  HCH1  0   0.228  30.8422  19.3828  23.8401
 9MQ  H321  H  HCH2  0   0.243  29.9407  18.4185  25.9387
 9MQ  H322  H  HCH2  0   0.242  30.9809  17.0243  25.7589
 9MQ  H331  H  HCH2  0   0.226  32.3457  16.7479  23.5868
 9MQ  H332  H  HCH2  0   0.227  32.3498  18.0427  22.3988
 9MQ  H381  H  HCH2  0   0.227  34.3929  18.0286  23.8837
 9MQ  H382  H  HCH2  0   0.220  33.5054  19.5409  24.0074
 9MQ  H401  H  HCH2  0   0.247  34.0910  18.7405  26.2742
 9MQ  H402  H  HCH2  0   0.231  33.3258  17.1884  25.9409
 9MQ  H42   H  H     0   0.313  32.7738  21.7328  26.9542
 9MQ  H431  H  HNH2  0   0.384  30.6532  21.4184  27.3562
 9MQ  H432  H  HNH2  0   0.384  30.0764  19.8603  27.3721
 9MQ  H3    H  HNC1  0   0.420  30.2532  14.5341  26.6910
 9MQ  H1    H  HCH1  0   0.309  29.7238  12.2613  24.9207
 9MQ  H41C  H  HCH2  0   0.279  29.0543  13.7602  23.0682
 9MQ  H42C  H  HCH2  0   0.298  27.9070  13.6997  24.3944
 9MQ  H14   H  HNH1  0   0.406  30.1628  15.7022  22.6649
 9MQ  H19   H  HCR6  0   0.282  32.3769  13.3252  27.7507
 9MQ  H26   H  HCR6  0   0.271  34.4273  12.0023  27.8254
 9MQ  H35   H  HCR6  0   0.265  35.5612   9.8002  27.7971
 9MQ  H39   H  HCR6  0   0.268  35.4301   7.3483  27.6551
 9MQ  H36   H  HCR6  0   0.267  33.2395   6.2225  27.4010
 9MQ  H31   H  HCR6  0   0.265  31.1704   7.5471  27.2784
 9MQ  H91C  H  HCH2  0   0.293  30.1828  11.8079  23.1008
 9MQ  H92C  H  HCH2  0   0.285  31.0975  12.2525  21.6968
 9MQ  H101  H  HCH2  0   0.321  33.7489  13.8609  23.7441
 9MQ  H102  H  HCH2  0   0.317  33.6576  12.6036  22.5362
 9MQ  H21   H  HCR6  0   0.239  32.5838  10.9012  24.8661
 9MQ  H22   H  HCR6  0   0.255  31.4899  10.0998  20.8037
 9MQ  H23   H  HOH1  0   0.489  33.9847  15.5533  20.6968
 9MQ  H28   H  HCR6  0   0.256  33.7447   8.7382  24.9776
 9MQ  H29   H  HCR6  0   0.258  32.6406   7.9244  20.9242
 9MQ  H34   H  HCR6  0   0.257  33.7780   7.2364  23.0130
 9MQ  S7    S  S     0   1.373  29.6016  12.5596  27.5545
 9MQ  H18   H  HCR6  0   0.285  30.0459   9.7332  27.2962

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
 9MQ  C1   C2    single    1.531  0.020  1.531
 9MQ  C1   N3    single    1.446  0.020  1.446
 9MQ  C1   C4    single    1.541  0.020  1.541
 9MQ  C2   N5    single    1.351  0.020  1.351
 9MQ  C2   O6    double    1.220  0.020  1.220
 9MQ  N3   S7    single    1.639  0.020  1.639
 9MQ  C4   C8    single    1.520  0.020  1.520
 9MQ  N5   C9    single    1.452  0.020  1.452
 9MQ  N5   C10   single    1.440  0.020  1.440
 9MQ  S7   C11   single    1.772  0.020  1.772
 9MQ  S7   O12   double    1.452  0.020  1.452
 9MQ  S7   O13   double    1.453  0.020  1.453
 9MQ  C8   N14   single    1.341  0.020  1.341
 9MQ  C8   O15   double    1.223  0.020  1.223
 9MQ  C9   C16   single    1.509  0.020  1.509
 9MQ  C10  C17   single    1.513  0.020  1.513
 9MQ  C11  C18   aromatic  1.367  0.020  1.367
 9MQ  C11  C19   aromatic  1.413  0.020  1.413
 9MQ  N14  C20   single    1.449  0.020  1.449
 9MQ  C16  C21   aromatic  1.391  0.020  1.391
 9MQ  C16  C22   aromatic  1.391  0.020  1.391
 9MQ  C17  O23   single    1.320  0.020  1.320
 9MQ  C17  O24   double    1.205  0.020  1.205
 9MQ  C18  C25   aromatic  1.413  0.020  1.413
 9MQ  C19  C26   aromatic  1.364  0.020  1.364
 9MQ  C20  C27   single    1.529  0.020  1.529
 9MQ  C21  C28   aromatic  1.388  0.020  1.388
 9MQ  C22  C29   aromatic  1.388  0.020  1.388
 9MQ  C25  C30   aromatic  1.419  0.020  1.419
 9MQ  C25  C31   aromatic  1.413  0.020  1.413
 9MQ  C26  C30   aromatic  1.417  0.020  1.417
 9MQ  C27  C32   single    1.531  0.020  1.531
 9MQ  C27  C33   single    1.528  0.020  1.528
 9MQ  C28  C34   aromatic  1.389  0.020  1.389
 9MQ  C29  C34   aromatic  1.388  0.020  1.388
 9MQ  C30  C35   aromatic  1.413  0.020  1.413
 9MQ  C31  C36   aromatic  1.368  0.020  1.368
 9MQ  C32  N37   single    1.457  0.020  1.457
 9MQ  C33  C38   single    1.526  0.020  1.526
 9MQ  C35  C39   aromatic  1.369  0.020  1.369
 9MQ  C36  C39   aromatic  1.410  0.020  1.410
 9MQ  N37  C40   single    1.453  0.020  1.453
 9MQ  N37  C41   single    1.377  0.020  1.377
 9MQ  C38  C40   single    1.524  0.020  1.524
 9MQ  C41  N42   double    1.284  0.020  1.284
 9MQ  C41  N43   single    1.382  0.020  1.382
 9MQ  C1   H1    single    0.970  0.020  1.090
 9MQ  N3   H3    single    0.890  0.020  1.040
 9MQ  C4   H41C  single    0.970  0.020  1.090
 9MQ  C4   H42C  single    0.970  0.020  1.090
 9MQ  C9   H91C  single    0.970  0.020  1.090
 9MQ  C9   H92C  single    0.970  0.020  1.090
 9MQ  C10  H101  single    0.970  0.020  1.090
 9MQ  C10  H102  single    0.970  0.020  1.090
 9MQ  N14  H14   single    0.860  0.020  1.020
 9MQ  C18  H18   single    0.930  0.020  1.080
 9MQ  C19  H19   single    0.930  0.020  1.080
 9MQ  C20  H201  single    0.970  0.020  1.090
 9MQ  C20  H202  single    0.970  0.020  1.090
 9MQ  C21  H21   single    0.930  0.020  1.080
 9MQ  C22  H22   single    0.930  0.020  1.080
 9MQ  O23  H23   single    0.850  0.020  0.980
 9MQ  C26  H26   single    0.930  0.020  1.080
 9MQ  C27  H27   single    0.970  0.020  1.090
 9MQ  C28  H28   single    0.930  0.020  1.080
 9MQ  C29  H29   single    0.930  0.020  1.080
 9MQ  C31  H31   single    0.930  0.020  1.080
 9MQ  C32  H321  single    0.970  0.020  1.090
 9MQ  C32  H322  single    0.970  0.020  1.090
 9MQ  C33  H331  single    0.970  0.020  1.090
 9MQ  C33  H332  single    0.970  0.020  1.090
 9MQ  C34  H34   single    0.930  0.020  1.080
 9MQ  C35  H35   single    0.930  0.020  1.080
 9MQ  C36  H36   single    0.930  0.020  1.080
 9MQ  C38  H381  single    0.970  0.020  1.090
 9MQ  C38  H382  single    0.970  0.020  1.090
 9MQ  C39  H39   single    0.930  0.020  1.080
 9MQ  C40  H401  single    0.970  0.020  1.090
 9MQ  C40  H402  single    0.970  0.020  1.090
 9MQ  N42  H42   single    0.890  0.020  1.040
 9MQ  N43  H431  single    0.890  0.020  1.040
 9MQ  N43  H432  single    0.890  0.020  1.040

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
 9MQ  H202  C20  H201  106.88  3.000
 9MQ  H202  C20  N14   108.36  3.000
 9MQ  H201  C20  N14   107.17  3.000
 9MQ  H202  C20  C27   109.58  3.000
 9MQ  H201  C20  C27   108.60  3.000
 9MQ  N14   C20  C27   115.88  3.000
 9MQ  H27   C27  C33   108.59  3.000
 9MQ  H27   C27  C32   107.25  3.000
 9MQ  C33   C27  C32   109.64  3.000
 9MQ  H27   C27  C20   105.21  3.000
 9MQ  C33   C27  C20   112.91  3.000
 9MQ  C32   C27  C20   112.90  3.000
 9MQ  H322  C32  H321  106.66  3.000
 9MQ  H322  C32  N37   107.21  3.000
 9MQ  H321  C32  N37   111.44  3.000
 9MQ  H322  C32  C27   109.72  3.000
 9MQ  H321  C32  C27   110.41  3.000
 9MQ  N37   C32  C27   111.23  3.000
 9MQ  H332  C33  H331  106.92  3.000
 9MQ  H332  C33  C38   110.63  3.000
 9MQ  H331  C33  C38   108.44  3.000
 9MQ  H332  C33  C27   110.39  3.000
 9MQ  H331  C33  C27   108.58  3.000
 9MQ  C38   C33  C27   111.72  3.000
 9MQ  C41   N37  C40   117.79  3.000
 9MQ  C41   N37  C32   121.20  3.000
 9MQ  C40   N37  C32   111.67  3.000
 9MQ  H382  C38  H381  107.04  3.000
 9MQ  H382  C38  C40   109.23  3.000
 9MQ  H381  C38  C40   109.64  3.000
 9MQ  H382  C38  C33   110.66  3.000
 9MQ  H381  C38  C33   110.05  3.000
 9MQ  C40   C38  C33   110.17  3.000
 9MQ  H402  C40  H401  107.74  3.000
 9MQ  H402  C40  C38   109.35  3.000
 9MQ  H401  C40  C38   111.44  3.000
 9MQ  H402  C40  N37   107.40  3.000
 9MQ  H401  C40  N37   109.30  3.000
 9MQ  C38   C40  N37   111.46  3.000
 9MQ  N43   C41  N42   124.47  3.000
 9MQ  N43   C41  N37   114.89  3.000
 9MQ  N42   C41  N37   120.64  3.000
 9MQ  H42   N42  C41   110.34  3.000
 9MQ  H432  N43  H431  110.99  3.000
 9MQ  H432  N43  C41   116.48  3.000
 9MQ  H431  N43  C41   114.00  3.000
 9MQ  H3    N3   S7    114.00  3.000
 9MQ  H3    N3   C1    115.68  3.000
 9MQ  S7    N3   C1    120.59  3.000
 9MQ  H1    C1   C4    107.02  3.000
 9MQ  H1    C1   C2    111.12  3.000
 9MQ  C4    C1   C2    110.02  3.000
 9MQ  H1    C1   N3    107.91  3.000
 9MQ  C4    C1   N3    110.95  3.000
 9MQ  C2    C1   N3    109.78  3.000
 9MQ  N5    C2   O6    122.35  3.000
 9MQ  O6    C2   C1    119.08  3.000
 9MQ  N5    C2   C1    118.50  3.000
 9MQ  H42C  C4   H41C  107.10  3.000
 9MQ  H42C  C4   C8    107.95  3.000
 9MQ  H41C  C4   C8    111.23  3.000
 9MQ  H42C  C4   C1    107.41  3.000
 9MQ  H41C  C4   C1    109.54  3.000
 9MQ  C8    C4   C1    113.34  3.000
 9MQ  N14   C8   O15   123.42  3.000
 9MQ  O15   C8   C4    121.03  3.000
 9MQ  N14   C8   C4    115.54  3.000
 9MQ  H14   N14  C8    118.84  3.000
 9MQ  H14   N14  C20   117.33  3.000
 9MQ  C8    N14  C20   123.80  3.000
 9MQ  H18   C18  C25   119.03  3.000
 9MQ  H18   C18  C11   121.24  3.000
 9MQ  C25   C18  C11   119.73  3.000
 9MQ  C19   C11  C18   121.71  3.000
 9MQ  C19   C11  S7    118.55  3.000
 9MQ  C18   C11  S7    119.65  3.000
 9MQ  H19   C19  C26   119.89  3.000
 9MQ  H19   C19  C11   120.89  3.000
 9MQ  C26   C19  C11   119.21  3.000
 9MQ  H26   C26  C30   119.20  3.000
 9MQ  H26   C26  C19   119.79  3.000
 9MQ  C30   C26  C19   121.01  3.000
 9MQ  H35   C35  C30   119.13  3.000
 9MQ  H35   C35  C39   120.45  3.000
 9MQ  C30   C35  C39   120.42  3.000
 9MQ  H39   C39  C36   119.44  3.000
 9MQ  H39   C39  C35   120.02  3.000
 9MQ  C36   C39  C35   120.53  3.000
 9MQ  H36   C36  C31   120.11  3.000
 9MQ  H36   C36  C39   119.57  3.000
 9MQ  C31   C36  C39   120.32  3.000
 9MQ  H31   C31  C25   119.17  3.000
 9MQ  H31   C31  C36   120.47  3.000
 9MQ  C25   C31  C36   120.36  3.000
 9MQ  C30   C25  C31   119.37  3.000
 9MQ  C31   C25  C18   121.43  3.000
 9MQ  C30   C25  C18   119.20  3.000
 9MQ  C25   C30  C35   119.00  3.000
 9MQ  C35   C30  C26   121.88  3.000
 9MQ  C25   C30  C26   119.13  3.000
 9MQ  C10   N5   C9    115.55  3.000
 9MQ  C10   N5   C2    118.26  3.000
 9MQ  C9    N5   C2    126.09  3.000
 9MQ  H92C  C9   H91C  105.36  3.000
 9MQ  H92C  C9   C16   109.85  3.000
 9MQ  H91C  C9   C16   109.10  3.000
 9MQ  H92C  C9   N5    109.12  3.000
 9MQ  H91C  C9   N5    110.42  3.000
 9MQ  C16   C9   N5    112.72  3.000
 9MQ  H102  C10  H101  106.24  3.000
 9MQ  H102  C10  C17   108.57  3.000
 9MQ  H101  C10  C17   109.56  3.000
 9MQ  H102  C10  N5    109.75  3.000
 9MQ  H101  C10  N5    110.96  3.000
 9MQ  C17   C10  N5    111.61  3.000
 9MQ  C22   C16  C21   119.08  3.000
 9MQ  C22   C16  C9    119.51  3.000
 9MQ  C21   C16  C9    121.40  3.000
 9MQ  O24   C17  O23   124.28  3.000
 9MQ  O24   C17  C10   124.66  3.000
 9MQ  O23   C17  C10   111.06  3.000
 9MQ  H21   C21  C28   119.41  3.000
 9MQ  H21   C21  C16   120.17  3.000
 9MQ  C28   C21  C16   120.41  3.000
 9MQ  H22   C22  C29   119.73  3.000
 9MQ  H22   C22  C16   119.67  3.000
 9MQ  C29   C22  C16   120.60  3.000
 9MQ  H23   O23  C17   110.67  3.000
 9MQ  H28   C28  C34   119.97  3.000
 9MQ  H28   C28  C21   119.80  3.000
 9MQ  C34   C28  C21   120.24  3.000
 9MQ  H29   C29  C34   120.14  3.000
 9MQ  H29   C29  C22   119.83  3.000
 9MQ  C34   C29  C22   120.02  3.000
 9MQ  H34   C34  C29   120.17  3.000
 9MQ  H34   C34  C28   120.18  3.000
 9MQ  C29   C34  C28   119.65  3.000
 9MQ  C11   S7   O12   108.27  3.000
 9MQ  O12   S7   O13   120.15  3.000
 9MQ  C11   S7   O13   107.50  3.000
 9MQ  O13   S7   N3    107.63  3.000
 9MQ  O12   S7   N3    105.47  3.000
 9MQ  C11   S7   N3    107.18  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
 9MQ  CONST_01  C26   C19  C11  C18     0.00   0.0  0
 9MQ  CONST_02  C26   C30  C25  C18     0.00   0.0  0
 9MQ  CONST_03  C35   C30  C25  C18   180.00   0.0  0
 9MQ  CONST_04  C36   C31  C25  C18   180.00   0.0  0
 9MQ  CONST_05  C30   C25  C18  C11     0.00   0.0  0
 9MQ  CONST_06  C31   C25  C18  C11   180.00   0.0  0
 9MQ  CONST_07  C30   C26  C19  C11     0.00   0.0  0
 9MQ  CONST_08  C25   C18  C11  C19     0.00   0.0  0
 9MQ  CONST_09  C25   C30  C26  C19     0.00   0.0  0
 9MQ  CONST_10  C35   C30  C26  C19   180.00   0.0  0
 9MQ  CONST_11  C31   C25  C30  C26   180.00   0.0  0
 9MQ  CONST_12  C39   C35  C30  C26   180.00   0.0  0
 9MQ  CONST_13  C31   C25  C30  C35     0.00   0.0  0
 9MQ  CONST_14  C31   C36  C39  C35     0.00   0.0  0
 9MQ  CONST_15  C25   C30  C35  C39     0.00   0.0  0
 9MQ  CONST_16  C25   C31  C36  C39     0.00   0.0  0
 9MQ  CONST_17  C30   C25  C31  C36     0.00   0.0  0
 9MQ  CONST_18  C30   C35  C39  C36     0.00   0.0  0
 9MQ  CONST_19  C34   C28  C21  C16     0.00   0.0  0
 9MQ  CONST_20  C34   C29  C22  C16     0.00   0.0  0
 9MQ  CONST_21  C29   C22  C16  C21     0.00   0.0  0
 9MQ  CONST_22  C29   C34  C28  C21     0.00   0.0  0
 9MQ  CONST_23  C28   C21  C16  C22     0.00   0.0  0
 9MQ  CONST_24  C28   C34  C29  C22     0.00   0.0  0
 9MQ  CONST_25  C25   C18  C11  S7    180.00   0.0  0
 9MQ  CONST_26  C26   C19  C11  S7    180.00   0.0  0
 9MQ  CONST_27  C28   C21  C16  C9    180.00   0.0  0
 9MQ  CONST_28  C29   C22  C16  C9    180.00   0.0  0
 9MQ  CONST_29  H19   C19  C11  C18   180.00   0.0  0
 9MQ  CONST_30  H31   C31  C25  C18     0.00   0.0  0
 9MQ  CONST_31  H26   C26  C19  C11   180.00   0.0  0
 9MQ  CONST_32  H18   C18  C11  C19   180.00   0.0  0
 9MQ  CONST_33  H35   C35  C30  C26     0.00   0.0  0
 9MQ  CONST_34  H36   C36  C39  C35   180.00   0.0  0
 9MQ  CONST_35  H39   C39  C36  C31   180.00   0.0  0
 9MQ  CONST_36  H28   C28  C21  C16   180.00   0.0  0
 9MQ  CONST_37  H29   C29  C22  C16   180.00   0.0  0
 9MQ  CONST_38  H22   C22  C16  C21   180.00   0.0  0
 9MQ  CONST_39  H34   C34  C28  C21   180.00   0.0  0
 9MQ  CONST_40  H21   C21  C16  C22   180.00   0.0  0
 9MQ  CONST_43  N42   C41  N37  C40     0.00   0.0  0
 9MQ  CONST_44  N43   C41  N37  C40   180.00   0.0  0
 9MQ  CONST_45  H42   N42  C41  N37   180.00   0.0  0
 9MQ  CONST_46  H431  N43  C41  N37   180.00   0.0  0
 9MQ  CONST_48  C4    C8   N14  C20   180.00   0.0  0
 9MQ  CONST_49  O15   C8   N14  C20     0.00   0.0  0
 9MQ  CONST_50  C9    N5   C2   C1      0.00   0.0  0
 9MQ  CONST_51  C10   N5   C2   C1    180.00   0.0  0
 9MQ  CONST_52  C9    N5   C2   O6    180.00   0.0  0
 9MQ  CONST_53  C10   N5   C2   O6      0.00   0.0  0
 9MQ  CONST_54  H14   N14  C8   C4      0.00   0.0  0
 9MQ  CONST_55  H23   O23  C17  C10   180.00   0.0  0
 9MQ  Var_01    C40   N37  C32  C27   -60.16  30.0  1
 9MQ  Var_02    C40   C38  C33  C27    52.40  30.0  1
 9MQ  Var_03    C38   C40  N37  C32    59.76  30.0  1
 9MQ  Var_04    N37   C40  C38  C33   -55.25  30.0  1
 9MQ  Var_05    C18   C11  S7   N3   -127.21  30.0  2
 9MQ  Var_06    C21   C16  C9   N5     37.05  30.0  2
 9MQ  Var_07    C8    N14  C20  C27    95.69  30.0  1
 9MQ  Var_08    C11   S7   N3   C1     60.09  30.0  3
 9MQ  Var_09    C16   C9   N5   C2   -116.16  30.0  3
 9MQ  Var_10    N14   C8   C4   C1     95.94  30.0  3
 9MQ  Var_11    C17   C10  N5   C2    -91.53  30.0  3
 9MQ  Var_12    O23   C17  C10  N5    178.83  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
 9MQ  chir_01  C27  C20  C32  C33  negativ
 9MQ  chir_02  C1   N3   C2   C4   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
 9MQ  plan-1  C9    0.020
 9MQ  plan-1  C16   0.020
 9MQ  plan-1  C21   0.020
 9MQ  plan-1  C22   0.020
 9MQ  plan-1  C28   0.020
 9MQ  plan-1  C29   0.020
 9MQ  plan-1  C34   0.020
 9MQ  plan-1  H21   0.020
 9MQ  plan-1  H22   0.020
 9MQ  plan-1  H28   0.020
 9MQ  plan-1  H29   0.020
 9MQ  plan-1  H34   0.020
 9MQ  plan-2  C18   0.020
 9MQ  plan-2  C11   0.020
 9MQ  plan-2  C19   0.020
 9MQ  plan-2  C26   0.020
 9MQ  plan-2  C35   0.020
 9MQ  plan-2  C39   0.020
 9MQ  plan-2  C36   0.020
 9MQ  plan-2  C31   0.020
 9MQ  plan-2  C25   0.020
 9MQ  plan-2  C30   0.020
 9MQ  plan-2  H19   0.020
 9MQ  plan-2  H26   0.020
 9MQ  plan-2  H35   0.020
 9MQ  plan-2  H39   0.020
 9MQ  plan-2  H36   0.020
 9MQ  plan-2  H31   0.020
 9MQ  plan-2  S7    0.020
 9MQ  plan-2  H18   0.020
 9MQ  plan-3  C20   0.020
 9MQ  plan-3  C4    0.020
 9MQ  plan-3  C8    0.020
 9MQ  plan-3  O15   0.020
 9MQ  plan-3  N14   0.020
 9MQ  plan-3  H14   0.020
 9MQ  plan-4  C1    0.020
 9MQ  plan-4  C2    0.020
 9MQ  plan-4  O6    0.020
 9MQ  plan-4  N5    0.020
 9MQ  plan-4  C9    0.020
 9MQ  plan-4  C10   0.020
 9MQ  plan-5  C32   0.020
 9MQ  plan-5  N37   0.020
 9MQ  plan-5  C40   0.020
 9MQ  plan-5  C41   0.020
 9MQ  plan-5  N42   0.020
 9MQ  plan-5  N43   0.020
 9MQ  plan-5  H42   0.020
 9MQ  plan-5  H431  0.020
 9MQ  plan-5  H432  0.020
 9MQ  plan-6  C10   0.020
 9MQ  plan-6  C17   0.020
 9MQ  plan-6  O23   0.020
 9MQ  plan-6  O24   0.020
 9MQ  plan-6  H23   0.020

