# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 14:36:20 2020
#   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  78  43  .  2021-08-06  2021-08-06  
;
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  -0.268  -4.1508   1.6509   0.3232
 9MQ  C27   C  CH1    0  -0.256  -5.6116   1.4215  -0.0501
 9MQ  C32   C  CH2    0  -0.282  -6.1222   0.0687   0.4470
 9MQ  C33   C  CH2    0  -0.432  -6.4785   2.5512   0.5078
 9MQ  N37   N  NT     0  -0.447  -7.5259  -0.1046   0.1215
 9MQ  C38   C  CH2    0  -0.431  -7.9635   2.3096   0.2518
 9MQ  C40   C  CH2    0  -0.355  -8.3585   0.9166   0.7294
 9MQ  C41   C  C      0   0.552  -7.8501  -0.7197  -1.0652
 9MQ  N42   N  N      0  -0.720  -6.9975  -1.4862  -1.6454
 9MQ  N43   N  NH2    0  -0.845  -9.1501  -0.5370  -1.4998
 9MQ  N3    N  NC1    0  -0.713  -0.1778   0.7912  -0.9557
 9MQ  C1    C  CH1    0  -0.249  -0.1935  -0.4280  -0.1671
 9MQ  C2    C  C      0   0.599   0.8497  -1.4016  -0.7207
 9MQ  O6    O  O      0  -0.511   1.0735  -1.3704  -1.9273
 9MQ  C4    C  CH2    0  -0.550  -1.5819  -1.0790  -0.2510
 9MQ  C8    C  C      0   0.530  -2.5762  -0.2345   0.5173
 9MQ  O15   O  O      0  -0.499  -2.7005  -0.3565   1.7286
 9MQ  N14   N  NH1    0  -0.613  -3.2561   0.6559  -0.2186
 9MQ  O13   O  OS     0  -0.654   0.3206   3.1720  -1.3755
 9MQ  O12   O  OS     0  -0.643  -0.3374   2.4058   0.9333
 9MQ  C18   C  C1     0  -0.299   3.0487   2.1242  -0.8470
 9MQ  C11   C  C      0  -0.202   2.0913   1.9305   0.1123
 9MQ  C19   C  C1     0  -0.251   2.4305   1.5352   1.4240
 9MQ  C26   C  C1     0  -0.292   3.7448   1.3496   1.7468
 9MQ  C35   C  CR16   0  -0.296   6.1348   1.4261   1.1233
 9MQ  C39   C  CR16   0  -0.250   7.1011   1.6580   0.1835
 9MQ  C36   C  CR16   0  -0.258   6.7468   2.0264  -1.1324
 9MQ  C31   C  CR16   0  -0.301   5.4315   2.1653  -1.4806
 9MQ  C25   C  CR6    0   0.128   4.4114   1.9469  -0.5247
 9MQ  C30   C  CR6    0   0.134   4.7672   1.5648   0.7948
 9MQ  N5    N  NT     0  -0.417   1.4245  -2.2743   0.1150
 9MQ  C9    C  CH2    0  -0.413   2.2714  -3.3267  -0.4251
 9MQ  C10   C  CH2    0  -0.476   1.2502  -2.3182   1.5514
 9MQ  C16   C  CR6    0   0.131   3.7394  -3.0501  -0.2260
 9MQ  C17   C  C      0   0.435   0.2094  -3.3452   2.0571
 9MQ  C21   C  CR16   0  -0.317   4.5428  -3.9594   0.4533
 9MQ  C22   C  CR16   0  -0.287   4.3191  -1.8861  -0.7282
 9MQ  O23   O  OC    -1  -0.606   0.1333  -3.4265   3.2956
 9MQ  O24   O  O      0  -0.590  -0.4373  -3.9811   1.2071
 9MQ  C28   C  CR16   0  -0.244   5.9017  -3.7189   0.6248
 9MQ  C29   C  CR16   0  -0.218   5.6728  -1.6436  -0.5597
 9MQ  C34   C  CR16   0  -0.276   6.4698  -2.5592   0.1181
 9MQ  H201  H  HCH2   0   0.249  -3.8344   2.6340  -0.0350
 9MQ  H202  H  HCH2   0   0.240  -4.0387   1.6566   1.4076
 9MQ  H27   H  HCH1   0   0.227  -5.6959   1.4245  -1.1447
 9MQ  H321  H  HCH2   0   0.261  -5.5562  -0.7484   0.0093
 9MQ  H322  H  HCH2   0   0.224  -6.0099   0.0070   1.5357
 9MQ  H331  H  HCH2   0   0.215  -6.3107   2.6293   1.5890
 9MQ  H332  H  HCH2   0   0.237  -6.1697   3.5075   0.0772
 9MQ  H381  H  HCH2   0   0.236  -8.5652   3.0626   0.7656
 9MQ  H382  H  HCH2   0   0.222  -8.1787   2.4072  -0.8171
 9MQ  H401  H  HCH2   0   0.257  -9.4146   0.7110   0.5613
 9MQ  H402  H  HCH2   0   0.247  -8.2152   0.8530   1.8128
 9MQ  H42   H  H      0   0.314  -7.3873  -1.8640  -2.5003
 9MQ  H431  H  HNH2   0   0.390  -9.5526   0.3815  -1.4000
 9MQ  H432  H  HNH2   0   0.385  -9.3217  -0.9008  -2.4237
 9MQ  H3    H  HNC1   0   0.412   0.1153   0.6425  -1.9179
 9MQ  H1    H  HCH1   0   0.285  -0.0029  -0.1781   0.8759
 9MQ  H41C  H  HCH2   0   0.269  -1.8576  -1.1920  -1.3018
 9MQ  H42C  H  HCH2   0   0.296  -1.5413  -2.0716   0.1968
 9MQ  H14   H  HNH1   0   0.396  -3.0486   0.7123  -1.2020
 9MQ  H19   H  H      0   0.284   1.6652   1.4020   2.1758
 9MQ  H26   H  H      0   0.268   4.0145   1.0505   2.7517
 9MQ  H35   H  HCR6   0   0.262   6.4066   1.1323   2.1295
 9MQ  H39   H  HCR6   0   0.265   8.1460   1.5519   0.4437
 9MQ  H36   H  HCR6   0   0.265   7.5232   2.1978  -1.8662
 9MQ  H31   H  HCR6   0   0.265   5.1557   2.4508  -2.4883
 9MQ  H91C  H  HCH2   0   0.268   1.9943  -4.2621   0.0630
 9MQ  H92C  H  HCH2   0   0.276   2.0513  -3.4490  -1.4843
 9MQ  H101  H  HCH2   0   0.270   2.2211  -2.5557   1.9955
 9MQ  H102  H  HCH2   0   0.258   1.0022  -1.3332   1.9457
 9MQ  H21   H  HCR6   0   0.251   4.1046  -4.8660   0.8539
 9MQ  H22   H  HCR6   0   0.245   3.7125  -1.1632  -1.2595
 9MQ  H28   H  HCR6   0   0.253   6.5114  -4.4363   1.1591
 9MQ  H29   H  HCR6   0   0.257   6.1083  -0.7368  -0.9578
 9MQ  H34   H  HCR6   0   0.252   7.5263  -2.3657   0.2519
 9MQ  S7    S  S      0   1.371   0.3859   2.1886  -0.3080
 9MQ  H18   H  H      0   0.284   2.7830   2.4294  -1.8515

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    1.452  0.020  1.452
 9MQ  C1   C4    single    1.536  0.020  1.536
 9MQ  C2   N5    single    1.338  0.020  1.338
 9MQ  C2   O6    double    1.228  0.020  1.228
 9MQ  N3   S7    single    1.640  0.020  1.640
 9MQ  C4   C8    single    1.514  0.020  1.514
 9MQ  N5   C9    single    1.455  0.020  1.455
 9MQ  N5   C10   single    1.448  0.020  1.448
 9MQ  S7   C11   single    1.775  0.020  1.775
 9MQ  S7   O12   double    1.453  0.020  1.453
 9MQ  S7   O13   double    1.453  0.020  1.453
 9MQ  C8   N14   single    1.340  0.020  1.340
 9MQ  C8   O15   double    1.224  0.020  1.224
 9MQ  C9   C16   single    1.507  0.020  1.507
 9MQ  C10  C17   single    1.547  0.020  1.547
 9MQ  C11  C18   aromatic  1.369  0.020  1.369
 9MQ  C11  C19   aromatic  1.411  0.020  1.411
 9MQ  N14  C20   single    1.444  0.020  1.444
 9MQ  C16  C21   aromatic  1.391  0.020  1.391
 9MQ  C16  C22   aromatic  1.394  0.020  1.394
 9MQ  C17  O23   deloc     1.244  0.020  1.244
 9MQ  C17  O24   deloc     1.243  0.020  1.243
 9MQ  C18  C25   aromatic  1.411  0.020  1.411
 9MQ  C19  C26   aromatic  1.366  0.020  1.366
 9MQ  C20  C27   single    1.525  0.020  1.525
 9MQ  C21  C28   aromatic  1.391  0.020  1.391
 9MQ  C22  C29   aromatic  1.386  0.020  1.386
 9MQ  C25  C30   aromatic  1.419  0.020  1.419
 9MQ  C25  C31   aromatic  1.415  0.020  1.415
 9MQ  C26  C30   aromatic  1.413  0.020  1.413
 9MQ  C27  C32   single    1.529  0.020  1.529
 9MQ  C27  C33   single    1.529  0.020  1.529
 9MQ  C28  C34   aromatic  1.387  0.020  1.387
 9MQ  C29  C34   aromatic  1.390  0.020  1.390
 9MQ  C30  C35   aromatic  1.413  0.020  1.413
 9MQ  C31  C36   aromatic  1.368  0.020  1.368
 9MQ  C32  N37   single    1.451  0.020  1.451
 9MQ  C33  C38   single    1.526  0.020  1.526
 9MQ  C35  C39   aromatic  1.368  0.020  1.368
 9MQ  C36  C39   aromatic  1.412  0.020  1.412
 9MQ  N37  C40   single    1.451  0.020  1.451
 9MQ  N37  C41   single    1.375  0.020  1.375
 9MQ  C38  C40   single    1.525  0.020  1.525
 9MQ  C41  N42   double    1.285  0.020  1.285
 9MQ  C41  N43   single    1.383  0.020  1.383
 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  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  106.95  3.000
 9MQ  H202  C20  N14   108.25  3.000
 9MQ  H201  C20  N14   108.51  3.000
 9MQ  H202  C20  C27   110.04  3.000
 9MQ  H201  C20  C27   109.41  3.000
 9MQ  N14   C20  C27   113.46  3.000
 9MQ  H27   C27  C33   108.55  3.000
 9MQ  H27   C27  C32   107.51  3.000
 9MQ  C33   C27  C32   110.22  3.000
 9MQ  H27   C27  C20   108.49  3.000
 9MQ  C33   C27  C20   110.03  3.000
 9MQ  C32   C27  C20   111.93  3.000
 9MQ  H322  C32  H321  107.73  3.000
 9MQ  H322  C32  N37   108.37  3.000
 9MQ  H321  C32  N37   108.89  3.000
 9MQ  H322  C32  C27   109.79  3.000
 9MQ  H321  C32  C27   111.13  3.000
 9MQ  N37   C32  C27   110.84  3.000
 9MQ  H332  C33  H331  106.43  3.000
 9MQ  H332  C33  C38   110.32  3.000
 9MQ  H331  C33  C38   108.99  3.000
 9MQ  H332  C33  C27   110.02  3.000
 9MQ  H331  C33  C27   108.99  3.000
 9MQ  C38   C33  C27   111.93  3.000
 9MQ  C41   N37  C40   122.75  3.000
 9MQ  C41   N37  C32   118.35  3.000
 9MQ  C40   N37  C32   112.15  3.000
 9MQ  H382  C38  H381  106.83  3.000
 9MQ  H382  C38  C40   109.66  3.000
 9MQ  H381  C38  C40   109.86  3.000
 9MQ  H382  C38  C33   109.94  3.000
 9MQ  H381  C38  C33   110.37  3.000
 9MQ  C40   C38  C33   110.13  3.000
 9MQ  H402  C40  H401  105.59  3.000
 9MQ  H402  C40  C38   109.22  3.000
 9MQ  H401  C40  C38   112.05  3.000
 9MQ  H402  C40  N37   107.37  3.000
 9MQ  H401  C40  N37   111.03  3.000
 9MQ  C38   C40  N37   111.29  3.000
 9MQ  N43   C41  N42   124.11  3.000
 9MQ  N43   C41  N37   115.70  3.000
 9MQ  N42   C41  N37   120.00  3.000
 9MQ  H42   N42  C41   110.38  3.000
 9MQ  H432  N43  H431  110.60  3.000
 9MQ  H432  N43  C41   113.61  3.000
 9MQ  H431  N43  C41   117.69  3.000
 9MQ  H3    N3   S7    113.53  3.000
 9MQ  H3    N3   C1    113.22  3.000
 9MQ  S7    N3   C1    120.31  3.000
 9MQ  H1    C1   C4    107.92  3.000
 9MQ  H1    C1   C2    111.90  3.000
 9MQ  C4    C1   C2    109.07  3.000
 9MQ  H1    C1   N3    108.99  3.000
 9MQ  C4    C1   N3    109.63  3.000
 9MQ  C2    C1   N3    109.29  3.000
 9MQ  N5    C2   O6    123.51  3.000
 9MQ  O6    C2   C1    117.62  3.000
 9MQ  N5    C2   C1    118.80  3.000
 9MQ  H42C  C4   H41C  108.09  3.000
 9MQ  H42C  C4   C8    108.91  3.000
 9MQ  H41C  C4   C8    112.34  3.000
 9MQ  H42C  C4   C1    109.27  3.000
 9MQ  H41C  C4   C1    108.94  3.000
 9MQ  C8    C4   C1    109.25  3.000
 9MQ  N14   C8   O15   123.93  3.000
 9MQ  O15   C8   C4    120.89  3.000
 9MQ  N14   C8   C4    115.16  3.000
 9MQ  H14   N14  C8    117.97  3.000
 9MQ  H14   N14  C20   117.11  3.000
 9MQ  C8    N14  C20   124.49  3.000
 9MQ  H18   C18  C25   118.96  3.000
 9MQ  H18   C18  C11   121.21  3.000
 9MQ  C25   C18  C11   119.82  3.000
 9MQ  C19   C11  C18   121.52  3.000
 9MQ  C19   C11  S7    119.45  3.000
 9MQ  C18   C11  S7    119.03  3.000
 9MQ  H19   C19  C26   120.00  3.000
 9MQ  H19   C19  C11   120.71  3.000
 9MQ  C26   C19  C11   119.27  3.000
 9MQ  H26   C26  C30   119.15  3.000
 9MQ  H26   C26  C19   119.77  3.000
 9MQ  C30   C26  C19   121.07  3.000
 9MQ  H35   C35  C30   119.04  3.000
 9MQ  H35   C35  C39   120.48  3.000
 9MQ  C30   C35  C39   120.48  3.000
 9MQ  H39   C39  C36   119.48  3.000
 9MQ  H39   C39  C35   120.02  3.000
 9MQ  C36   C39  C35   120.50  3.000
 9MQ  H36   C36  C31   120.09  3.000
 9MQ  H36   C36  C39   119.57  3.000
 9MQ  C31   C36  C39   120.35  3.000
 9MQ  H31   C31  C25   119.06  3.000
 9MQ  H31   C31  C36   120.57  3.000
 9MQ  C25   C31  C36   120.37  3.000
 9MQ  C30   C25  C31   119.28  3.000
 9MQ  C31   C25  C18   121.49  3.000
 9MQ  C30   C25  C18   119.23  3.000
 9MQ  C25   C30  C35   119.02  3.000
 9MQ  C35   C30  C26   121.90  3.000
 9MQ  C25   C30  C26   119.07  3.000
 9MQ  C10   N5   C9    114.61  3.000
 9MQ  C10   N5   C2    126.00  3.000
 9MQ  C9    N5   C2    119.35  3.000
 9MQ  H92C  C9   H91C  106.71  3.000
 9MQ  H92C  C9   C16   110.25  3.000
 9MQ  H91C  C9   C16   110.22  3.000
 9MQ  H92C  C9   N5    108.95  3.000
 9MQ  H91C  C9   N5    107.84  3.000
 9MQ  C16   C9   N5    112.66  3.000
 9MQ  H102  C10  H101  104.56  3.000
 9MQ  H102  C10  C17   109.19  3.000
 9MQ  H101  C10  C17   108.68  3.000
 9MQ  H102  C10  N5    111.04  3.000
 9MQ  H101  C10  N5    107.61  3.000
 9MQ  C17   C10  N5    115.18  3.000
 9MQ  C22   C16  C21   118.79  3.000
 9MQ  C22   C16  C9    120.71  3.000
 9MQ  C21   C16  C9    120.49  3.000
 9MQ  O24   C17  O23   128.01  3.000
 9MQ  O24   C17  C10   117.78  3.000
 9MQ  O23   C17  C10   114.21  3.000
 9MQ  H21   C21  C28   119.62  3.000
 9MQ  H21   C21  C16   119.60  3.000
 9MQ  C28   C21  C16   120.78  3.000
 9MQ  H22   C22  C29   119.35  3.000
 9MQ  H22   C22  C16   120.08  3.000
 9MQ  C29   C22  C16   120.57  3.000
 9MQ  H28   C28  C34   120.25  3.000
 9MQ  H28   C28  C21   119.78  3.000
 9MQ  C34   C28  C21   119.98  3.000
 9MQ  H29   C29  C34   120.04  3.000
 9MQ  H29   C29  C22   119.68  3.000
 9MQ  C34   C29  C22   120.27  3.000
 9MQ  H34   C34  C29   120.13  3.000
 9MQ  H34   C34  C28   120.27  3.000
 9MQ  C29   C34  C28   119.60  3.000
 9MQ  C11   S7   O12   107.32  3.000
 9MQ  O12   S7   O13   120.28  3.000
 9MQ  C11   S7   O13   108.39  3.000
 9MQ  O13   S7   N3    105.73  3.000
 9MQ  O12   S7   N3    107.07  3.000
 9MQ  C11   S7   N3    107.44  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   180.00   0.0  0
 9MQ  CONST_44  N43   C41  N37  C40     0.00   0.0  0
 9MQ  CONST_45  H42   N42  C41  N37   180.00   0.0  0
 9MQ  CONST_47  H432  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    180.00   0.0  0
 9MQ  CONST_51  C10   N5   C2   C1      0.00   0.0  0
 9MQ  CONST_52  C9    N5   C2   O6      0.00   0.0  0
 9MQ  CONST_53  C10   N5   C2   O6    180.00   0.0  0
 9MQ  CONST_54  H14   N14  C8   C4      0.00   0.0  0
 9MQ  Var_01    C40   N37  C32  C27   -60.30  30.0  1
 9MQ  Var_02    C40   C38  C33  C27    51.49  30.0  1
 9MQ  Var_03    C38   C40  N37  C32    60.40  30.0  1
 9MQ  Var_04    N37   C40  C38  C33   -55.01  30.0  1
 9MQ  Var_05    C18   C11  S7   N3     85.79  30.0  2
 9MQ  Var_06    C21   C16  C9   N5    122.95  30.0  2
 9MQ  Var_07    C8    N14  C20  C27  -112.95  30.0  2
 9MQ  Var_08    C11   S7   N3   C1     61.61  30.0  3
 9MQ  Var_09    C16   C9   N5   C2    103.85  30.0  3
 9MQ  Var_10    N14   C8   C4   C1     94.49  30.0  3
 9MQ  Var_11    C17   C10  N5   C2     97.69  30.0  3
 9MQ  Var_12    O23   C17  C10  N5    175.79  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

