# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug 12 01:02:28 2021
#   Inital geometry file: a 190 line input string
#   Ligand name: (2R,4R)-1-[N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl]-4-methylpiperidine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
#
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
 9MX  9MX  '(2R,4R)-1-[N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl]-4-methylpiperidine-2-carboxylic acid'  ligand  79  41  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9MX
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
 9MX  C20   C  CH2   0  -0.276  29.7078  17.6813  22.9859
 9MX  C27   C  CH1   0  -0.256  31.0682  18.1418  23.5069
 9MX  C32   C  CH2   0  -0.252  31.1537  18.0924  25.0298
 9MX  C33   C  CH2   0  -0.401  32.2371  17.3902  22.8558
 9MX  N37   N  NT    0  -0.535  32.3919  18.7135  25.4891
 9MX  C38   C  CH2   0  -0.457  33.4676  17.3741  23.7628
 9MX  C40   C  CH2   0  -0.248  33.5572  18.6224  24.6231
 9MX  C41   C  C     0   0.584  32.4848  19.3947  26.6598
 9MX  N43   N  N     0  -0.572  33.5324  20.0977  26.9272
 9MX  N42   N  NH2   0  -0.903  31.3718  19.3158  27.4825
 9MX  N3    N  NC1   0  -0.671  29.1057  13.8377  26.4782
 9MX  C1    C  CH1   0  -0.240  29.3948  13.4851  25.1031
 9MX  C2    C  C     0   0.501  30.8807  13.7500  24.7980
 9MX  O6    O  O     0  -0.315  31.4863  14.5302  25.5179
 9MX  C4    C  CH2   0  -0.545  28.4866  14.2707  24.1418
 9MX  C8    C  C     0   0.531  28.7131  15.7703  24.2017
 9MX  O15   O  O     0  -0.535  28.2782  16.4384  25.1309
 9MX  N14   N  NH1   0  -0.604  29.4159  16.2756  23.1810
 9MX  O12   O  OS    0  -0.708  28.0943  11.6767  27.2091
 9MX  O13   O  OS    0  -0.576  28.9806  13.3369  28.8947
 9MX  C18   C  CR16  0  -0.364  30.7592  10.5601  27.0960
 9MX  C11   C  CR6   0  -0.201  30.6736  11.8466  27.5510
 9MX  C19   C  CR16  0  -0.328  31.8157  12.5590  27.9788
 9MX  C26   C  CR16  0  -0.235  33.0360  11.9534  27.9221
 9MX  C35   C  CR16  0  -0.267  34.4241   9.9706  27.4108
 9MX  C39   C  CR16  0  -0.283  34.5156   8.6714  26.9887
 9MX  C36   C  CR16  0  -0.204  33.3623   7.9641  26.5925
 9MX  C31   C  CR16  0  -0.269  32.1378   8.5731  26.6172
 9MX  C25   C  CR66  0   0.329  32.0146   9.9133  27.0484
 9MX  C30   C  CR66  0  -0.003  33.1722  10.6221  27.4583
 9MX  N5    N  NT    0  -0.452  31.4439  13.1626  23.7245
 9MX  C21   C  CH1   0  -0.342  30.8352  12.1099  22.9348
 9MX  C28   C  CH2   0  -0.343  31.5959  10.7952  23.1114
 9MX  C10   C  CH1   0  -0.260  33.0905  10.9391  22.8417
 9MX  C16   C  CH2   0  -0.377  33.6470  12.0834  23.6831
 9MX  C9    C  CH2   0  -0.345  32.8645  13.3657  23.4473
 9MX  C17   C  C     0   0.628  30.6998  12.4987  21.4640
 9MX  O23   O  O     0  -0.589  30.6766  11.7000  20.5687
 9MX  O24   O  OH1   0  -0.525  30.5341  13.8061  21.2852
 9MX  C29   C  CH3   0  -0.650  33.8242   9.6318  23.0981
 9MX  H20   H  HCH2  0   0.188  29.6655  17.8650  21.9120
 9MX  H20A  H  HCH2  0   0.271  28.9112  18.2753  23.4337
 9MX  H27   H  HCH1  0   0.191  31.1357  19.1981  23.2255
 9MX  H32   H  HCH2  0   0.172  30.3025  18.6370  25.4387
 9MX  H32A  H  HCH2  0   0.221  31.0828  17.0579  25.3797
 9MX  H33   H  HCH2  0   0.148  31.9568  16.3598  22.6254
 9MX  H33A  H  HCH2  0   0.286  32.4766  17.8606  21.9002
 9MX  H38   H  HCH2  0   0.224  33.4381  16.5001  24.4190
 9MX  H38A  H  HCH2  0   0.245  34.3799  17.2823  23.1713
 9MX  H40   H  HCH2  0   0.233  33.6500  19.5127  23.9881
 9MX  H40A  H  HCH2  0   0.220  34.4517  18.5900  25.2447
 9MX  HN43  H  H     0   0.320  33.4726  20.4772  27.8649
 9MX  HN42  H  HNH2  0   0.373  31.5203  19.6768  28.4121
 9MX  HN4A  H  HNH2  0   0.394  30.8941  18.4277  27.5141
 9MX  HN3   H  HNC1  0   0.414  29.5995  14.6667  26.7936
 9MX  H1    H  HCH1  0   0.315  29.1399  12.4310  24.9781
 9MX  H4    H  HCH2  0   0.304  28.6153  13.8936  23.1274
 9MX  H4A   H  HCH2  0   0.347  27.4543  14.0642  24.4251
 9MX  HN14  H  HNH1  0   0.393  29.7170  15.6397  22.4606
 9MX  H19   H  HCR6  0   0.285  31.7272  13.5687  28.3559
 9MX  H26   H  HCR6  0   0.271  33.9202  12.4853  28.2519
 9MX  H35   H  HCR6  0   0.274  35.3113  10.5074  27.7245
 9MX  H39   H  HCR6  0   0.268  35.4779   8.1772  26.9611
 9MX  H36   H  HCR6  0   0.261  33.4518   6.9363  26.2670
 9MX  H31   H  HCR6  0   0.229  31.2482   8.0333  26.3151
 9MX  H21   H  HCH1  0   0.323  29.8069  11.9435  23.2631
 9MX  H28   H  HCH2  0   0.265  31.1539  10.0289  22.4742
 9MX  H28A  H  HCH2  0   0.264  31.4467  10.4658  24.1445
 9MX  H10   H  HCH1  0   0.230  33.2285  11.2012  21.7851
 9MX  H16   H  HCH2  0   0.262  34.6973  12.2596  23.4372
 9MX  H16A  H  HCH2  0   0.189  33.6042  11.8215  24.7466
 9MX  H9    H  HCH2  0   0.250  32.9773  13.6907  22.4088
 9MX  H9A   H  HCH2  0   0.233  33.2327  14.1740  24.0711
 9MX  HO24  H  HOH1  0   0.518  30.4079  13.9930  20.3411
 9MX  H29   H  HCH3  0   0.201  34.8906   9.7346  22.8919
 9MX  H29A  H  HCH3  0   0.237  33.7136   9.3122  24.1361
 9MX  H29B  H  HCH3  0   0.184  33.4391   8.8318  22.4637
 9MX  S7    S  S     0   1.305  29.0927  12.6434  27.6256
 9MX  H18   H  HCR6  0   0.252  29.8735  10.0172  26.7903

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
 9MX  C4   C1    single    1.538  0.020  1.538
 9MX  C2   C1    single    1.540  0.020  1.540
 9MX  C1   N3    single    1.449  0.020  1.449
 9MX  C1   H1    single    0.970  0.020  1.090
 9MX  N5   C2    single    1.347  0.020  1.347
 9MX  C2   O6    double    1.222  0.020  1.222
 9MX  N3   S7    single    1.656  0.020  1.656
 9MX  N3   HN3   single    0.890  0.020  1.040
 9MX  C4   C8    single    1.518  0.020  1.518
 9MX  C4   H4    single    0.970  0.020  1.090
 9MX  C4   H4A   single    0.970  0.020  1.090
 9MX  C21  N5    single    1.450  0.020  1.450
 9MX  C9   N5    single    1.462  0.020  1.462
 9MX  O12  S7    double    1.451  0.020  1.451
 9MX  S7   C11   single    1.772  0.020  1.772
 9MX  S7   O13   double    1.451  0.020  1.451
 9MX  N14  C8    single    1.338  0.020  1.338
 9MX  C8   O15   double    1.224  0.020  1.224
 9MX  C16  C9    single    1.521  0.020  1.521
 9MX  C9   H9    single    0.970  0.020  1.090
 9MX  C9   H9A   single    0.970  0.020  1.090
 9MX  C10  C29   single    1.521  0.020  1.521
 9MX  C10  C28   single    1.526  0.020  1.526
 9MX  C10  C16   single    1.526  0.020  1.526
 9MX  C10  H10   single    0.970  0.020  1.090
 9MX  C18  C11   aromatic  1.367  0.020  1.367
 9MX  C11  C19   aromatic  1.412  0.020  1.412
 9MX  C20  N14   single    1.449  0.020  1.449
 9MX  N14  HN14  single    0.860  0.020  1.020
 9MX  C16  H16   single    0.970  0.020  1.090
 9MX  C16  H16A  single    0.970  0.020  1.090
 9MX  O23  C17   double    1.200  0.020  1.200
 9MX  O24  C17   single    1.330  0.020  1.330
 9MX  C17  C21   single    1.527  0.020  1.527
 9MX  C18  C25   aromatic  1.413  0.020  1.413
 9MX  C18  H18   single    0.930  0.020  1.080
 9MX  C19  C26   aromatic  1.363  0.020  1.363
 9MX  C19  H19   single    0.930  0.020  1.080
 9MX  C20  C27   single    1.528  0.020  1.528
 9MX  C20  H20   single    0.970  0.020  1.090
 9MX  C20  H20A  single    0.970  0.020  1.090
 9MX  C28  C21   single    1.529  0.020  1.529
 9MX  C21  H21   single    0.970  0.020  1.090
 9MX  O24  HO24  single    0.850  0.020  0.980
 9MX  C31  C25   aromatic  1.413  0.020  1.413
 9MX  C25  C30   aromatic  1.418  0.020  1.418
 9MX  C30  C26   aromatic  1.416  0.020  1.416
 9MX  C26  H26   single    0.930  0.020  1.080
 9MX  C33  C27   single    1.535  0.020  1.535
 9MX  C27  C32   single    1.526  0.020  1.526
 9MX  C27  H27   single    0.970  0.020  1.090
 9MX  C28  H28   single    0.970  0.020  1.090
 9MX  C28  H28A  single    0.970  0.020  1.090
 9MX  C29  H29   single    0.970  0.020  1.090
 9MX  C29  H29A  single    0.970  0.020  1.090
 9MX  C29  H29B  single    0.970  0.020  1.090
 9MX  C30  C35   aromatic  1.412  0.020  1.412
 9MX  C31  C36   aromatic  1.368  0.020  1.368
 9MX  C31  H31   single    0.930  0.020  1.080
 9MX  C32  N37   single    1.459  0.020  1.459
 9MX  C32  H32   single    0.970  0.020  1.090
 9MX  C32  H32A  single    0.970  0.020  1.090
 9MX  C33  C38   single    1.529  0.020  1.529
 9MX  C33  H33   single    0.970  0.020  1.090
 9MX  C33  H33A  single    0.970  0.020  1.090
 9MX  C39  C35   aromatic  1.369  0.020  1.369
 9MX  C35  H35   single    0.930  0.020  1.080
 9MX  C36  C39   aromatic  1.410  0.020  1.410
 9MX  C36  H36   single    0.930  0.020  1.080
 9MX  C40  N37   single    1.455  0.020  1.455
 9MX  N37  C41   single    1.358  0.020  1.358
 9MX  C38  C40   single    1.519  0.020  1.519
 9MX  C38  H38   single    0.970  0.020  1.090
 9MX  C38  H38A  single    0.970  0.020  1.090
 9MX  C39  H39   single    0.930  0.020  1.080
 9MX  C40  H40   single    0.970  0.020  1.090
 9MX  C40  H40A  single    0.970  0.020  1.090
 9MX  C41  N43   double    1.290  0.020  1.290
 9MX  C41  N42   single    1.386  0.020  1.386
 9MX  N42  HN42  single    0.890  0.020  1.040
 9MX  N42  HN4A  single    0.890  0.020  1.040
 9MX  N43  HN43  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
 9MX  H20A  C20  H20   106.53  3.000
 9MX  H20A  C20  N14   109.03  3.000
 9MX  H20   C20  N14   106.75  3.000
 9MX  H20A  C20  C27   110.27  3.000
 9MX  H20   C20  C27   108.64  3.000
 9MX  N14   C20  C27   115.21  3.000
 9MX  H27   C27  C33   108.45  3.000
 9MX  H27   C27  C32   106.51  3.000
 9MX  C33   C27  C32   111.40  3.000
 9MX  H27   C27  C20   104.95  3.000
 9MX  C32   C27  C20   112.36  3.000
 9MX  C33   C27  C20   112.70  3.000
 9MX  H32A  C32  H32   107.56  3.000
 9MX  H32A  C32  N37   110.89  3.000
 9MX  H32   C32  N37   109.38  3.000
 9MX  H32A  C32  C27   110.25  3.000
 9MX  H32   C32  C27   108.33  3.000
 9MX  N37   C32  C27   110.35  3.000
 9MX  H33A  C33  H33   106.15  3.000
 9MX  H33A  C33  C38   110.32  3.000
 9MX  H33   C33  C38   108.76  3.000
 9MX  H33A  C33  C27   109.12  3.000
 9MX  H33   C33  C27   110.86  3.000
 9MX  C38   C33  C27   111.50  3.000
 9MX  C41   N37  C40   119.34  3.000
 9MX  C41   N37  C32   122.88  3.000
 9MX  C40   N37  C32   117.75  3.000
 9MX  H38A  C38  H38   106.30  3.000
 9MX  H38A  C38  C40   109.08  3.000
 9MX  H38   C38  C40   108.58  3.000
 9MX  H38A  C38  C33   110.63  3.000
 9MX  H38   C38  C33   110.05  3.000
 9MX  C40   C38  C33   112.02  3.000
 9MX  H40A  C40  H40   106.54  3.000
 9MX  H40A  C40  C38   110.31  3.000
 9MX  H40   C40  C38   110.12  3.000
 9MX  H40A  C40  N37   108.65  3.000
 9MX  H40   C40  N37   111.19  3.000
 9MX  C38   C40  N37   109.97  3.000
 9MX  N42   C41  N43   124.07  3.000
 9MX  N42   C41  N37   115.36  3.000
 9MX  N43   C41  N37   120.52  3.000
 9MX  HN43  N43  C41   110.37  3.000
 9MX  HN4A  N42  HN42  110.85  3.000
 9MX  HN4A  N42  C41   116.67  3.000
 9MX  HN42  N42  C41   114.12  3.000
 9MX  HN3   N3   S7    112.17  3.000
 9MX  HN3   N3   C1    113.37  3.000
 9MX  S7    N3   C1    118.92  3.000
 9MX  H1    C1   C4    106.48  3.000
 9MX  H1    C1   C2    111.64  3.000
 9MX  C4    C1   C2    110.98  3.000
 9MX  H1    C1   N3    107.28  3.000
 9MX  C2    C1   N3    109.80  3.000
 9MX  C4    C1   N3    110.55  3.000
 9MX  N5    C2   O6    122.73  3.000
 9MX  O6    C2   C1    118.11  3.000
 9MX  N5    C2   C1    119.10  3.000
 9MX  H4A   C4   H4    106.75  3.000
 9MX  H4A   C4   C8    108.55  3.000
 9MX  H4    C4   C8    111.16  3.000
 9MX  H4A   C4   C1    107.46  3.000
 9MX  H4    C4   C1    109.59  3.000
 9MX  C8    C4   C1    113.07  3.000
 9MX  N14   C8   O15   124.01  3.000
 9MX  O15   C8   C4    121.07  3.000
 9MX  N14   C8   C4    114.91  3.000
 9MX  HN14  N14  C8    117.66  3.000
 9MX  HN14  N14  C20   117.13  3.000
 9MX  C8    N14  C20   125.08  3.000
 9MX  H18   C18  C25   119.19  3.000
 9MX  H18   C18  C11   120.97  3.000
 9MX  C25   C18  C11   119.83  3.000
 9MX  C19   C11  C18   121.65  3.000
 9MX  C19   C11  S7    118.81  3.000
 9MX  C18   C11  S7    119.54  3.000
 9MX  H19   C19  C26   120.16  3.000
 9MX  H19   C19  C11   120.68  3.000
 9MX  C26   C19  C11   119.15  3.000
 9MX  H26   C26  C30   118.86  3.000
 9MX  H26   C26  C19   119.99  3.000
 9MX  C30   C26  C19   121.14  3.000
 9MX  H35   C35  C30   119.19  3.000
 9MX  H35   C35  C39   120.32  3.000
 9MX  C30   C35  C39   120.49  3.000
 9MX  H39   C39  C36   119.42  3.000
 9MX  H39   C39  C35   120.04  3.000
 9MX  C36   C39  C35   120.54  3.000
 9MX  H36   C36  C31   120.17  3.000
 9MX  H36   C36  C39   119.58  3.000
 9MX  C31   C36  C39   120.26  3.000
 9MX  H31   C31  C25   119.08  3.000
 9MX  H31   C31  C36   120.54  3.000
 9MX  C25   C31  C36   120.38  3.000
 9MX  C30   C25  C31   119.42  3.000
 9MX  C30   C25  C18   119.13  3.000
 9MX  C31   C25  C18   121.45  3.000
 9MX  C25   C30  C35   118.91  3.000
 9MX  C35   C30  C26   122.00  3.000
 9MX  C25   C30  C26   119.08  3.000
 9MX  C9    N5   C21   113.93  3.000
 9MX  C9    N5   C2    119.79  3.000
 9MX  C21   N5   C2    125.11  3.000
 9MX  H21   C21  C17   104.17  3.000
 9MX  H21   C21  C28   107.62  3.000
 9MX  C17   C21  C28   111.97  3.000
 9MX  H21   C21  N5    110.01  3.000
 9MX  C28   C21  N5    110.63  3.000
 9MX  C17   C21  N5    112.14  3.000
 9MX  H28A  C28  H28   106.55  3.000
 9MX  H28A  C28  C10   109.20  3.000
 9MX  H28   C28  C10   111.11  3.000
 9MX  H28A  C28  C21   107.46  3.000
 9MX  H28   C28  C21   109.58  3.000
 9MX  C10   C28  C21   112.70  3.000
 9MX  H10   C10  C29   107.88  3.000
 9MX  H10   C10  C16   107.82  3.000
 9MX  C29   C10  C16   112.07  3.000
 9MX  H10   C10  C28   108.42  3.000
 9MX  C16   C10  C28   109.31  3.000
 9MX  C29   C10  C28   111.21  3.000
 9MX  H16A  C16  H16   107.12  3.000
 9MX  H16A  C16  C9    109.38  3.000
 9MX  H16   C16  C9    108.89  3.000
 9MX  H16A  C16  C10   109.98  3.000
 9MX  H16   C16  C10   110.32  3.000
 9MX  C9    C16  C10   111.06  3.000
 9MX  H9A   C9   H9    106.83  3.000
 9MX  H9A   C9   C16   111.36  3.000
 9MX  H9    C9   C16   110.16  3.000
 9MX  H9A   C9   N5    108.92  3.000
 9MX  H9    C9   N5    108.76  3.000
 9MX  C16   C9   N5    110.71  3.000
 9MX  O24   C17  O23   123.48  3.000
 9MX  O24   C17  C21   113.00  3.000
 9MX  O23   C17  C21   123.42  3.000
 9MX  HO24  O24  C17   109.65  3.000
 9MX  H29B  C29  H29A  107.60  3.000
 9MX  H29B  C29  H29   107.71  3.000
 9MX  H29A  C29  H29   107.84  3.000
 9MX  H29B  C29  C10   111.22  3.000
 9MX  H29A  C29  C10   111.29  3.000
 9MX  H29   C29  C10   111.02  3.000
 9MX  C11   S7   O13   108.71  3.000
 9MX  O13   S7   O12   121.10  3.000
 9MX  C11   S7   O12   107.59  3.000
 9MX  O13   S7   N3    105.19  3.000
 9MX  C11   S7   N3    106.74  3.000
 9MX  O12   S7   N3    106.68  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
 9MX  CONST_01  C26   C19  C11  C18     0.00   0.0  0
 9MX  CONST_02  C36   C31  C25  C18   180.00   0.0  0
 9MX  CONST_03  C26   C30  C25  C18     0.00   0.0  0
 9MX  CONST_04  C35   C30  C25  C18   180.00   0.0  0
 9MX  CONST_05  C31   C25  C18  C11   180.00   0.0  0
 9MX  CONST_06  C30   C25  C18  C11     0.00   0.0  0
 9MX  CONST_07  C30   C26  C19  C11     0.00   0.0  0
 9MX  CONST_08  C25   C18  C11  C19     0.00   0.0  0
 9MX  CONST_09  C25   C30  C26  C19     0.00   0.0  0
 9MX  CONST_10  C35   C30  C26  C19   180.00   0.0  0
 9MX  CONST_11  C31   C25  C30  C26   180.00   0.0  0
 9MX  CONST_12  C39   C35  C30  C26   180.00   0.0  0
 9MX  CONST_13  C31   C25  C30  C35     0.00   0.0  0
 9MX  CONST_14  C31   C36  C39  C35     0.00   0.0  0
 9MX  CONST_15  C25   C30  C35  C39     0.00   0.0  0
 9MX  CONST_16  C25   C31  C36  C39     0.00   0.0  0
 9MX  CONST_17  C30   C25  C31  C36     0.00   0.0  0
 9MX  CONST_18  C30   C35  C39  C36     0.00   0.0  0
 9MX  CONST_19  C25   C18  C11  S7    180.00   0.0  0
 9MX  CONST_20  C26   C19  C11  S7    180.00   0.0  0
 9MX  CONST_21  H19   C19  C11  C18   180.00   0.0  0
 9MX  CONST_22  H31   C31  C25  C18     0.00   0.0  0
 9MX  CONST_23  H26   C26  C19  C11   180.00   0.0  0
 9MX  CONST_24  H18   C18  C11  C19   180.00   0.0  0
 9MX  CONST_25  H35   C35  C30  C26     0.00   0.0  0
 9MX  CONST_26  H36   C36  C39  C35   180.00   0.0  0
 9MX  CONST_27  H39   C39  C36  C31   180.00   0.0  0
 9MX  CONST_28  C21   N5   C2   C1      0.00   0.0  0
 9MX  CONST_29  C9    N5   C2   C1    180.00   0.0  0
 9MX  CONST_30  C21   N5   C2   O6    180.00   0.0  0
 9MX  CONST_31  C9    N5   C2   O6      0.00   0.0  0
 9MX  CONST_32  N43   C41  N37  C32   180.00   0.0  0
 9MX  CONST_33  N42   C41  N37  C32     0.00   0.0  0
 9MX  CONST_34  N43   C41  N37  C40     0.00   0.0  0
 9MX  CONST_35  N42   C41  N37  C40   180.00   0.0  0
 9MX  CONST_36  HN43  N43  C41  N37   180.00   0.0  0
 9MX  CONST_37  HN42  N42  C41  N37   180.00   0.0  0
 9MX  CONST_39  HO24  O24  C17  C21   180.00   0.0  0
 9MX  CONST_40  C4    C8   N14  C20   180.00   0.0  0
 9MX  CONST_41  O15   C8   N14  C20     0.00   0.0  0
 9MX  CONST_42  HN14  N14  C8   C4      0.00   0.0  0
 9MX  Var_01    C40   C38  C33  C27   -31.51  30.0  1
 9MX  Var_02    C40   N37  C32  C27   -31.28  30.0  1
 9MX  Var_03    C38   C40  N37  C32   -27.60  30.0  1
 9MX  Var_04    N37   C40  C38  C33    61.16  30.0  1
 9MX  Var_05    C10   C16  C9   N5     56.54  30.0  1
 9MX  Var_06    C16   C9   N5   C21   -57.84  30.0  1
 9MX  Var_07    C18   C11  S7   N3   -111.51  30.0  2
 9MX  Var_08    C8    N14  C20  C27    95.93  30.0  3
 9MX  Var_09    C11   S7   N3   C1     56.15  30.0  3
 9MX  Var_10    N14   C8   C4   C1    103.47  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
 9MX  chir_01  C27  C20  C33  C32  positiv
 9MX  chir_02  C1   N3   C4   C2   negativ
 9MX  chir_03  C21  N5   C17  C28  negativ
 9MX  chir_04  C10  C29  C28  C16  negativ

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
 9MX  plan-1  C1    0.020
 9MX  plan-1  C2    0.020
 9MX  plan-1  O6    0.020
 9MX  plan-1  N5    0.020
 9MX  plan-1  C21   0.020
 9MX  plan-1  C9    0.020
 9MX  plan-2  C18   0.020
 9MX  plan-2  C11   0.020
 9MX  plan-2  C19   0.020
 9MX  plan-2  C26   0.020
 9MX  plan-2  C35   0.020
 9MX  plan-2  C39   0.020
 9MX  plan-2  C36   0.020
 9MX  plan-2  C31   0.020
 9MX  plan-2  C25   0.020
 9MX  plan-2  C30   0.020
 9MX  plan-2  H19   0.020
 9MX  plan-2  H26   0.020
 9MX  plan-2  H35   0.020
 9MX  plan-2  H39   0.020
 9MX  plan-2  H36   0.020
 9MX  plan-2  H31   0.020
 9MX  plan-2  S7    0.020
 9MX  plan-2  H18   0.020
 9MX  plan-3  C20   0.020
 9MX  plan-3  C4    0.020
 9MX  plan-3  C8    0.020
 9MX  plan-3  O15   0.020
 9MX  plan-3  N14   0.020
 9MX  plan-3  HN14  0.020
 9MX  plan-4  C32   0.020
 9MX  plan-4  N37   0.020
 9MX  plan-4  C40   0.020
 9MX  plan-4  C41   0.020
 9MX  plan-4  N43   0.020
 9MX  plan-4  N42   0.020
 9MX  plan-4  HN43  0.020
 9MX  plan-4  HN42  0.020
 9MX  plan-4  HN4A  0.020
 9MX  plan-5  C21   0.020
 9MX  plan-5  C17   0.020
 9MX  plan-5  O23   0.020
 9MX  plan-5  O24   0.020
 9MX  plan-5  HO24  0.020

