# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 00:22:20 2020
#   Inital geometry file: a 260 line input string
#   Ligand name: (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-L-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6
#
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
 OM7  OM7  (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-L-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide  ligand  112  57  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OM7
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
 OM7  C10   C  C     0   0.592  -29.6339  -0.8667   -6.0685
 OM7  C17   C  CH2   0  -0.468  -29.9203  -2.9733   -8.2657
 OM7  C21   C  CR66  0   0.276  -25.9715  -2.0011    0.1310
 OM7  C22   C  CR66  0   0.180  -26.5848  -1.1530    1.0728
 OM7  C24   C  CR6   0   0.135  -28.2751  -0.6724   -0.3911
 OM7  C26   C  CR6   0   0.390  -24.2095  -2.4953    1.6936
 OM7  C28   C  CR16  0  -0.296  -25.9843  -0.9902    2.3370
 OM7  C01   C  CR15  0  -0.172  -27.4076  -0.7946   -5.1493
 OM7  C02   C  CH2   0  -0.516  -26.6160  -1.7745   -4.2749
 OM7  C03   C  CR15  0  -0.035  -27.7025  -2.5159   -3.5103
 OM7  C04   C  CH2   0  -0.280  -28.7854  -2.6906   -4.5559
 OM7  C06   C  C     0   0.556  -26.7552  -0.5874   -6.5090
 OM7  C09   C  CT    0   0.048  -25.7405   0.9827   -8.0178
 OM7  C11   C  CH1   0  -0.170  -30.9336  -1.6193   -6.3634
 OM7  C14   C  C     0   0.572  -32.3507  -0.5229   -4.7214
 OM7  C16   C  CH2   0  -0.473  -30.9854  -1.9599   -7.8527
 OM7  C19   C  CR6   0   0.466  -27.6343  -1.5506   -1.3370
 OM7  C25   C  CR16  0  -0.461  -24.7760  -2.6704    0.4491
 OM7  C27   C  CR16  0  -0.337  -24.8259  -1.6459    2.6440
 OM7  C30   C  CH3   0  -0.439  -22.3977  -3.9410    1.2059
 OM7  C32   C  C     0   0.624  -24.4505   0.4137   -8.5069
 OM7  C38   C  CT    0  -0.290  -22.3198  -2.1846   -6.4666
 OM7  C39   C  CH2   0  -0.459  -20.9870  -2.4186   -5.8200
 OM7  C40   C  CH2   0  -0.477  -21.9965  -1.5591   -5.1379
 OM7  C41   C  CH3   0  -0.655  -23.3282  -3.2994   -6.5765
 OM7  C42   C  CH1   0  -0.276  -26.8797   1.2127   -9.0152
 OM7  C43   C  C1    0  -0.200  -26.8558   0.7919  -10.4300
 OM7  C44   C  C1    0  -0.205  -27.7286  -0.0568  -10.9769
 OM7  C45   C  CH2   0  -0.497  -28.8332  -0.7997  -10.2923
 OM7  C46   C  CH2   0  -0.425  -28.6523  -2.3145  -10.4066
 OM7  C47   C  CH2   0  -0.478  -26.1003   2.3642   -8.4907
 OM7  C48   C  CH2   0  -0.433  -29.7777  -3.1412   -9.7845
 OM7  C49   C  CH1   0  -0.147  -33.4473   0.5185   -4.5060
 OM7  C51   C  CH1   0  -0.270  -32.8625   1.9374   -4.3330
 OM7  C52   C  CH2   0  -0.440  -32.3424   2.4919   -5.6618
 OM7  C53   C  CH3   0  -0.672  -31.8064   2.0227   -3.2328
 OM7  C54   C  CH3   0  -0.669  -32.0398   3.9838   -5.6096
 OM7  C57   C  CH3   0  -0.778  -35.6755  -1.2114   -1.9934
 OM7  N05   N  NR5   0  -0.466  -28.6890  -1.4585   -5.3262
 OM7  N08   N  NH1   0  -0.694  -26.1481   0.6076   -6.7052
 OM7  N13   N  NH1   0  -0.642  -32.0559  -0.7855   -6.0063
 OM7  N20   N  N     0  -0.468  -26.5332  -2.1799   -1.0925
 OM7  N23   N  N     0  -0.400  -27.7375  -0.4993    0.7770
 OM7  N33   N  NC1   0  -0.840  -23.7647  -0.3043   -7.5602
 OM7  N50   N  NH1   0  -0.638  -34.2322   0.1720   -3.3502
 OM7  O07   O  O     0  -0.435  -26.7420  -1.4644   -7.3496
 OM7  O12   O  O     0  -0.494  -29.4491   0.2426   -6.5556
 OM7  O15   O  O     0  -0.466  -31.7593  -1.0482   -3.7942
 OM7  O18   O  O2    0  -0.462  -28.2663  -1.6855   -2.4959
 OM7  O29   O  O2    0  -0.466  -23.0758  -3.0831    2.1036
 OM7  O34   O  O     0  -0.439  -24.0304   0.5733   -9.6304
 OM7  O36   O  OS    0  -0.641  -21.2156  -0.1410   -7.7511
 OM7  O37   O  OS    0  -0.637  -22.4509  -1.8516   -9.0856
 OM7  O56   O  O     0  -0.506  -34.8962  -1.8054   -4.1790
 OM7  S35   S  S     0   1.421  -22.3080  -1.0926   -7.8575
 OM7  H171  H  HCH2  0   0.233  -30.1755  -3.9338   -7.8098
 OM7  H172  H  HCH2  0   0.252  -28.9473  -2.6954   -7.8519
 OM7  H281  H  HCR6  0   0.268  -26.4572  -0.3384    3.0601
 OM7  H011  H  HCR5  0   0.288  -27.5396   0.1631   -4.6366
 OM7  H022  H  HCH2  0   0.274  -26.0807  -2.5010   -4.8904
 OM7  H021  H  HCH2  0   0.290  -25.8901  -1.2747   -3.6365
 OM7  H031  H  HCR5  0   0.287  -27.3658  -3.4645   -3.0912
 OM7  H041  H  HCH2  0   0.282  -29.7684  -2.8104   -4.1056
 OM7  H042  H  HCH2  0   0.261  -28.5640  -3.5675   -5.1690
 OM7  H111  H  HCH1  0   0.269  -30.9972  -2.5474   -5.7935
 OM7  H162  H  HCH2  0   0.243  -30.8980  -1.0386   -8.4342
 OM7  H161  H  HCH2  0   0.254  -31.9749  -2.3703   -8.0733
 OM7  H251  H  HCR6  0   0.283  -24.3367  -3.3097   -0.3044
 OM7  H271  H  HCR6  0   0.271  -24.3662  -1.5241    3.6165
 OM7  H301  H  HCH3  0   0.264  -21.5120  -4.2948    1.7267
 OM7  H303  H  HCH3  0   0.232  -23.0109  -4.8010    0.9247
 OM7  H302  H  HCH3  0   0.232  -22.0886  -3.4160    0.2987
 OM7  H313  H  HCH3  0   0.249  -29.8685   0.6509    0.0812
 OM7  H311  H  HCH3  0   0.256  -29.4217   0.6553   -1.6324
 OM7  H312  H  HCH3  0   0.257  -30.3379  -0.6831   -0.9855
 OM7  H392  H  HCH2  0   0.290  -20.8186  -3.4230   -5.4545
 OM7  H391  H  HCH2  0   0.288  -20.1090  -1.9389   -6.2307
 OM7  H402  H  HCH2  0   0.288  -22.5390  -1.9596   -4.2907
 OM7  H401  H  HCH2  0   0.290  -21.8007  -0.4955   -5.0832
 OM7  H412  H  HCH3  0   0.261  -23.3040  -3.8888   -5.6609
 OM7  H411  H  HCH3  0   0.248  -24.3446  -2.9260   -6.7042
 OM7  H413  H  HCH3  0   0.264  -23.1007  -3.9643   -7.4078
 OM7  H421  H  HCH1  0   0.295  -27.8306   1.0642   -8.5191
 OM7  H431  H  H     0   0.238  -26.1023   1.2380  -11.0669
 OM7  H441  H  H     0   0.232  -27.6271  -0.2550  -12.0409
 OM7  H451  H  HCH2  0   0.243  -28.9006  -0.5172   -9.2413
 OM7  H452  H  HCH2  0   0.224  -29.7888  -0.5240  -10.7540
 OM7  H461  H  HCH2  0   0.218  -28.5605  -2.5836  -11.4638
 OM7  H462  H  HCH2  0   0.223  -27.7046  -2.5887   -9.9343
 OM7  H471  H  HCH2  0   0.282  -25.3895   2.8475   -9.1491
 OM7  H472  H  HCH2  0   0.285  -26.5662   3.0232   -7.7686
 OM7  H482  H  HCH2  0   0.217  -30.7257  -2.9000  -10.2775
 OM7  H481  H  HCH2  0   0.232  -29.5817  -4.1917  -10.0109
 OM7  H491  H  HCH1  0   0.268  -34.0984   0.5381   -5.3878
 OM7  H511  H  HCH1  0   0.245  -33.7181   2.5581   -4.0375
 OM7  H522  H  HCH2  0   0.236  -31.4429   1.9497   -5.9650
 OM7  H521  H  HCH2  0   0.224  -33.0916   2.3147   -6.4400
 OM7  H531  H  HCH3  0   0.237  -31.5955   3.0623   -2.9849
 OM7  H533  H  HCH3  0   0.234  -32.1195   1.5297   -2.3121
 OM7  H532  H  HCH3  0   0.229  -30.8694   1.5603   -3.5457
 OM7  H542  H  HCH3  0   0.233  -31.7275   4.3499   -6.5877
 OM7  H541  H  HCH3  0   0.219  -32.9204   4.5542   -5.3078
 OM7  H543  H  HCH3  0   0.225  -31.2407   4.2144   -4.9049
 OM7  H571  H  HCH3  0   0.266  -36.7279  -1.3691   -2.2284
 OM7  H573  H  HCH3  0   0.266  -35.3121  -2.1176   -1.5087
 OM7  H572  H  HCH3  0   0.250  -35.5985  -0.3880   -1.2864
 OM7  H081  H  HNH1  0   0.413  -26.2225   1.3241   -5.9989
 OM7  H131  H  HNH1  0   0.400  -32.5503  -0.3071   -6.7421
 OM7  H331  H  HNC1  0   0.442  -24.0444  -0.2259   -6.5897
 OM7  H501  H  HNH1  0   0.402  -34.2646   0.8147   -2.5763
 OM7  C31   C  CH3   0  -0.721  -29.5444   0.0272   -0.7487
 OM7  C55   C  C     0   0.530  -34.9052  -0.9863   -3.2687

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
 OM7  C44  C43   double    1.335  0.020  1.335
 OM7  C44  C45   single    1.497  0.020  1.497
 OM7  C43  C42   single    1.476  0.020  1.476
 OM7  C46  C45   single    1.530  0.020  1.530
 OM7  C46  C48   single    1.529  0.020  1.529
 OM7  O37  S35   double    1.451  0.020  1.451
 OM7  O34  C32   double    1.210  0.020  1.210
 OM7  C48  C17   single    1.535  0.020  1.535
 OM7  C42  C47   single    1.486  0.020  1.486
 OM7  C42  C09   single    1.531  0.020  1.531
 OM7  O36  S35   double    1.453  0.020  1.453
 OM7  C47  C09   single    1.504  0.020  1.504
 OM7  S35  N33   single    1.683  0.020  1.683
 OM7  S35  C38   single    1.768  0.020  1.768
 OM7  C32  C09   single    1.492  0.020  1.492
 OM7  C32  N33   single    1.372  0.020  1.372
 OM7  C09  N08   single    1.425  0.020  1.425
 OM7  C17  C16   single    1.527  0.020  1.527
 OM7  C39  C38   single    1.500  0.020  1.500
 OM7  C39  C40   single    1.491  0.020  1.491
 OM7  C38  C41   single    1.507  0.020  1.507
 OM7  C38  C40   single    1.504  0.020  1.504
 OM7  C16  C11   single    1.529  0.020  1.529
 OM7  O07  C06   double    1.215  0.020  1.215
 OM7  N08  C06   single    1.355  0.020  1.355
 OM7  O56  C55   double    1.225  0.020  1.225
 OM7  O12  C10   double    1.225  0.020  1.225
 OM7  C06  C01   single    1.522  0.020  1.522
 OM7  C11  C10   single    1.531  0.020  1.531
 OM7  C11  N13   single    1.443  0.020  1.443
 OM7  C10  N05   single    1.339  0.020  1.339
 OM7  N13  C14   single    1.344  0.020  1.344
 OM7  C57  C55   single    1.507  0.020  1.507
 OM7  C55  N50   single    1.342  0.020  1.342
 OM7  N05  C01   single    1.454  0.020  1.454
 OM7  N05  C04   single    1.456  0.020  1.456
 OM7  C01  C02   single    1.533  0.020  1.533
 OM7  C14  C49   single    1.528  0.020  1.528
 OM7  C14  O15   double    1.219  0.020  1.219
 OM7  C49  N50   single    1.439  0.020  1.439
 OM7  C49  C51   single    1.544  0.020  1.544
 OM7  C04  C03   single    1.515  0.020  1.515
 OM7  C02  C03   single    1.521  0.020  1.521
 OM7  C51  C52   single    1.531  0.020  1.531
 OM7  C51  C53   single    1.527  0.020  1.527
 OM7  C03  O18   single    1.427  0.020  1.427
 OM7  O18  C19   single    1.327  0.020  1.327
 OM7  C52  C54   single    1.523  0.020  1.523
 OM7  C19  N20   aromatic  1.292  0.020  1.292
 OM7  C19  C24   aromatic  1.441  0.020  1.441
 OM7  C31  C24   single    1.493  0.020  1.493
 OM7  N20  C21   aromatic  1.358  0.020  1.358
 OM7  C24  N23   aromatic  1.297  0.020  1.297
 OM7  C21  C25   aromatic  1.407  0.020  1.407
 OM7  C21  C22   aromatic  1.408  0.020  1.408
 OM7  N23  C22   aromatic  1.358  0.020  1.358
 OM7  C25  C26   aromatic  1.378  0.020  1.378
 OM7  C22  C28   aromatic  1.409  0.020  1.409
 OM7  C30  O29   single    1.415  0.020  1.415
 OM7  C26  O29   single    1.341  0.020  1.341
 OM7  C26  C27   aromatic  1.416  0.020  1.416
 OM7  C28  C27   aromatic  1.366  0.020  1.366
 OM7  C17  H171  single    0.970  0.020  1.090
 OM7  C17  H172  single    0.970  0.020  1.090
 OM7  C28  H281  single    0.930  0.020  1.080
 OM7  C01  H011  single    0.970  0.020  1.090
 OM7  C02  H022  single    0.970  0.020  1.090
 OM7  C02  H021  single    0.970  0.020  1.090
 OM7  C03  H031  single    0.970  0.020  1.090
 OM7  C04  H041  single    0.970  0.020  1.090
 OM7  C04  H042  single    0.970  0.020  1.090
 OM7  C11  H111  single    0.970  0.020  1.090
 OM7  C16  H162  single    0.970  0.020  1.090
 OM7  C16  H161  single    0.970  0.020  1.090
 OM7  C25  H251  single    0.930  0.020  1.080
 OM7  C27  H271  single    0.930  0.020  1.080
 OM7  C30  H301  single    0.970  0.020  1.090
 OM7  C30  H303  single    0.970  0.020  1.090
 OM7  C30  H302  single    0.970  0.020  1.090
 OM7  C31  H313  single    0.970  0.020  1.090
 OM7  C31  H311  single    0.970  0.020  1.090
 OM7  C31  H312  single    0.970  0.020  1.090
 OM7  C39  H392  single    0.970  0.020  1.090
 OM7  C39  H391  single    0.970  0.020  1.090
 OM7  C40  H402  single    0.970  0.020  1.090
 OM7  C40  H401  single    0.970  0.020  1.090
 OM7  C41  H412  single    0.970  0.020  1.090
 OM7  C41  H411  single    0.970  0.020  1.090
 OM7  C41  H413  single    0.970  0.020  1.090
 OM7  C42  H421  single    0.970  0.020  1.090
 OM7  C43  H431  single    0.930  0.020  1.080
 OM7  C44  H441  single    0.930  0.020  1.080
 OM7  C45  H451  single    0.970  0.020  1.090
 OM7  C45  H452  single    0.970  0.020  1.090
 OM7  C46  H461  single    0.970  0.020  1.090
 OM7  C46  H462  single    0.970  0.020  1.090
 OM7  C47  H471  single    0.970  0.020  1.090
 OM7  C47  H472  single    0.970  0.020  1.090
 OM7  C48  H482  single    0.970  0.020  1.090
 OM7  C48  H481  single    0.970  0.020  1.090
 OM7  C49  H491  single    0.970  0.020  1.090
 OM7  C51  H511  single    0.970  0.020  1.090
 OM7  C52  H522  single    0.970  0.020  1.090
 OM7  C52  H521  single    0.970  0.020  1.090
 OM7  C53  H531  single    0.970  0.020  1.090
 OM7  C53  H533  single    0.970  0.020  1.090
 OM7  C53  H532  single    0.970  0.020  1.090
 OM7  C54  H542  single    0.970  0.020  1.090
 OM7  C54  H541  single    0.970  0.020  1.090
 OM7  C54  H543  single    0.970  0.020  1.090
 OM7  C57  H571  single    0.970  0.020  1.090
 OM7  C57  H573  single    0.970  0.020  1.090
 OM7  C57  H572  single    0.970  0.020  1.090
 OM7  N08  H081  single    0.860  0.020  1.020
 OM7  N13  H131  single    0.860  0.020  1.020
 OM7  N33  H331  single    0.860  0.020  1.020
 OM7  N50  H501  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
 OM7  O12   C10  N05   120.92  3.000
 OM7  N05   C10  C11   119.25  3.000
 OM7  O12   C10  C11   119.77  3.000
 OM7  H172  C17  H171  105.86  3.000
 OM7  H172  C17  C48   108.65  3.000
 OM7  H171  C17  C48   109.77  3.000
 OM7  H172  C17  C16   110.47  3.000
 OM7  H171  C17  C16   107.90  3.000
 OM7  C48   C17  C16   113.89  3.000
 OM7  N20   C21  C25   119.52  3.000
 OM7  C25   C21  C22   120.37  3.000
 OM7  N20   C21  C22   120.12  3.000
 OM7  N23   C22  C28   120.11  3.000
 OM7  C28   C22  C21   118.95  3.000
 OM7  N23   C22  C21   120.94  3.000
 OM7  N23   C24  C31   120.36  3.000
 OM7  N23   C24  C19   119.21  3.000
 OM7  C31   C24  C19   120.42  3.000
 OM7  O29   C26  C27   115.19  3.000
 OM7  C27   C26  C25   120.22  3.000
 OM7  O29   C26  C25   124.59  3.000
 OM7  H281  C28  C27   120.62  3.000
 OM7  H281  C28  C22   118.87  3.000
 OM7  C27   C28  C22   120.51  3.000
 OM7  H011  C01  N05   110.51  3.000
 OM7  H011  C01  C06   110.55  3.000
 OM7  N05   C01  C06   109.34  3.000
 OM7  H011  C01  C02   110.75  3.000
 OM7  N05   C01  C02   103.45  3.000
 OM7  C06   C01  C02   112.03  3.000
 OM7  H021  C02  H022  108.01  3.000
 OM7  H021  C02  C03   113.91  3.000
 OM7  H022  C02  C03   108.01  3.000
 OM7  H021  C02  C01   112.67  3.000
 OM7  H022  C02  C01   110.89  3.000
 OM7  C03   C02  C01   103.25  3.000
 OM7  H031  C03  O18   110.80  3.000
 OM7  H031  C03  C04   112.68  3.000
 OM7  O18   C03  C04   105.98  3.000
 OM7  H031  C03  C02   113.36  3.000
 OM7  O18   C03  C02   110.85  3.000
 OM7  C04   C03  C02   102.70  3.000
 OM7  H042  C04  H041  109.09  3.000
 OM7  H042  C04  N05   111.64  3.000
 OM7  H041  C04  N05   111.84  3.000
 OM7  H042  C04  C03   109.57  3.000
 OM7  H041  C04  C03   111.88  3.000
 OM7  N05   C04  C03   102.71  3.000
 OM7  O07   C06  N08   122.12  3.000
 OM7  N08   C06  C01   116.20  3.000
 OM7  O07   C06  C01   121.63  3.000
 OM7  N08   C09  C47   117.58  3.000
 OM7  N08   C09  C42   115.26  3.000
 OM7  C47   C09  C42    58.62  3.000
 OM7  N08   C09  C32   116.68  3.000
 OM7  C47   C09  C32   117.00  3.000
 OM7  C42   C09  C32   119.13  3.000
 OM7  H111  C11  N13   108.48  3.000
 OM7  H111  C11  C16   108.50  3.000
 OM7  N13   C11  C16   110.09  3.000
 OM7  H111  C11  C10   111.54  3.000
 OM7  N13   C11  C10   109.19  3.000
 OM7  C16   C11  C10   109.03  3.000
 OM7  O15   C14  N13   122.45  3.000
 OM7  O15   C14  C49   122.34  3.000
 OM7  N13   C14  C49   115.17  3.000
 OM7  H161  C16  H162  106.34  3.000
 OM7  H161  C16  C11   108.10  3.000
 OM7  H162  C16  C11   109.13  3.000
 OM7  H161  C16  C17   109.11  3.000
 OM7  H162  C16  C17   111.09  3.000
 OM7  C11   C16  C17   112.81  3.000
 OM7  O18   C19  N20   121.46  3.000
 OM7  N20   C19  C24   123.49  3.000
 OM7  O18   C19  C24   115.05  3.000
 OM7  H251  C25  C26   122.49  3.000
 OM7  H251  C25  C21   117.97  3.000
 OM7  C26   C25  C21   119.54  3.000
 OM7  H271  C27  C28   120.53  3.000
 OM7  H271  C27  C26   119.06  3.000
 OM7  C28   C27  C26   120.41  3.000
 OM7  H302  C30  H303  108.86  3.000
 OM7  H302  C30  H301  108.89  3.000
 OM7  H303  C30  H301  108.93  3.000
 OM7  H302  C30  O29   111.78  3.000
 OM7  H303  C30  O29   111.80  3.000
 OM7  H301  C30  O29   106.49  3.000
 OM7  O34   C32  N33   122.43  3.000
 OM7  N33   C32  C09   113.92  3.000
 OM7  O34   C32  C09   123.65  3.000
 OM7  S35   C38  C41   113.82  3.000
 OM7  C41   C38  C40   121.06  3.000
 OM7  S35   C38  C40   115.90  3.000
 OM7  C40   C38  C39    59.53  3.000
 OM7  C41   C38  C39   120.70  3.000
 OM7  S35   C38  C39   115.44  3.000
 OM7  H391  C39  H392  114.44  3.000
 OM7  H391  C39  C40   117.89  3.000
 OM7  H392  C39  C40   119.06  3.000
 OM7  H391  C39  C38   119.25  3.000
 OM7  H392  C39  C38   115.39  3.000
 OM7  C40   C39  C38    60.37  3.000
 OM7  H401  C40  H402  114.48  3.000
 OM7  H401  C40  C39   117.83  3.000
 OM7  H402  C40  C39   118.95  3.000
 OM7  H401  C40  C38   119.47  3.000
 OM7  H402  C40  C38   115.46  3.000
 OM7  C39   C40  C38    60.10  3.000
 OM7  H413  C41  H411  108.33  3.000
 OM7  H413  C41  H412  107.87  3.000
 OM7  H411  C41  H412  107.73  3.000
 OM7  H413  C41  C38   111.57  3.000
 OM7  H411  C41  C38   112.26  3.000
 OM7  H412  C41  C38   108.92  3.000
 OM7  H421  C42  C47   113.90  3.000
 OM7  H421  C42  C43   114.47  3.000
 OM7  C47   C42  C43   123.41  3.000
 OM7  H421  C42  C09   109.53  3.000
 OM7  C47   C42  C09    59.76  3.000
 OM7  C43   C42  C09   124.70  3.000
 OM7  H431  C43  C44   118.43  3.000
 OM7  H431  C43  C42   117.23  3.000
 OM7  C44   C43  C42   124.29  3.000
 OM7  H441  C44  C45   115.22  3.000
 OM7  H441  C44  C43   117.12  3.000
 OM7  C45   C44  C43   127.65  3.000
 OM7  H452  C45  H451  106.67  3.000
 OM7  H452  C45  C46   108.70  3.000
 OM7  H451  C45  C46   109.63  3.000
 OM7  H452  C45  C44   109.01  3.000
 OM7  H451  C45  C44   110.97  3.000
 OM7  C46   C45  C44   111.71  3.000
 OM7  H462  C46  H461  106.42  3.000
 OM7  H462  C46  C48   109.06  3.000
 OM7  H461  C46  C48   108.77  3.000
 OM7  H462  C46  C45   108.57  3.000
 OM7  H461  C46  C45   109.00  3.000
 OM7  C48   C46  C45   114.71  3.000
 OM7  H472  C47  H471  114.60  3.000
 OM7  H472  C47  C42   118.77  3.000
 OM7  H471  C47  C42   118.40  3.000
 OM7  H472  C47  C09   116.89  3.000
 OM7  H471  C47  C09   116.37  3.000
 OM7  C42   C47  C09    61.62  3.000
 OM7  H481  C48  H482  105.88  3.000
 OM7  H481  C48  C46   107.68  3.000
 OM7  H482  C48  C46   109.57  3.000
 OM7  H481  C48  C17   109.09  3.000
 OM7  H482  C48  C17   109.93  3.000
 OM7  C46   C48  C17   114.33  3.000
 OM7  H491  C49  N50   109.05  3.000
 OM7  H491  C49  C51   107.37  3.000
 OM7  N50   C49  C51   109.73  3.000
 OM7  H491  C49  C14   108.98  3.000
 OM7  C51   C49  C14   111.73  3.000
 OM7  N50   C49  C14   109.91  3.000
 OM7  H511  C51  C53   108.27  3.000
 OM7  H511  C51  C52   107.08  3.000
 OM7  C53   C51  C52   111.72  3.000
 OM7  H511  C51  C49   104.74  3.000
 OM7  C53   C51  C49   113.19  3.000
 OM7  C52   C51  C49   111.36  3.000
 OM7  H521  C52  H522  106.60  3.000
 OM7  H521  C52  C54   108.59  3.000
 OM7  H522  C52  C54   109.38  3.000
 OM7  H521  C52  C51   109.02  3.000
 OM7  H522  C52  C51   109.92  3.000
 OM7  C54   C52  C51   113.11  3.000
 OM7  H532  C53  H533  107.29  3.000
 OM7  H532  C53  H531  107.68  3.000
 OM7  H533  C53  H531  107.15  3.000
 OM7  H532  C53  C51   111.33  3.000
 OM7  H533  C53  C51   112.61  3.000
 OM7  H531  C53  C51   110.56  3.000
 OM7  H543  C54  H541  107.59  3.000
 OM7  H543  C54  H542  107.40  3.000
 OM7  H541  C54  H542  107.67  3.000
 OM7  H543  C54  C52   112.02  3.000
 OM7  H541  C54  C52   111.16  3.000
 OM7  H542  C54  C52   110.80  3.000
 OM7  H572  C57  H573  108.46  3.000
 OM7  H572  C57  H571  108.54  3.000
 OM7  H573  C57  H571  107.31  3.000
 OM7  H572  C57  C55   113.63  3.000
 OM7  H573  C57  C55   109.28  3.000
 OM7  H571  C57  C55   109.44  3.000
 OM7  C04   N05  C01   112.35  3.000
 OM7  C04   N05  C10   128.33  3.000
 OM7  C01   N05  C10   119.17  3.000
 OM7  H081  N08  C09   118.63  3.000
 OM7  H081  N08  C06   119.48  3.000
 OM7  C09   N08  C06   119.60  3.000
 OM7  H131  N13  C14   119.86  3.000
 OM7  H131  N13  C11   118.38  3.000
 OM7  C14   N13  C11   121.33  3.000
 OM7  C19   N20  C21   117.32  3.000
 OM7  C24   N23  C22   118.92  3.000
 OM7  H331  N33  S35   116.39  3.000
 OM7  H331  N33  C32   118.86  3.000
 OM7  S35   N33  C32   123.78  3.000
 OM7  H501  N50  C55   119.23  3.000
 OM7  H501  N50  C49   118.77  3.000
 OM7  C55   N50  C49   122.00  3.000
 OM7  C19   O18  C03   119.46  3.000
 OM7  C30   O29  C26   118.48  3.000
 OM7  O37   S35  O36   118.60  3.000
 OM7  O36   S35  N33   109.34  3.000
 OM7  O37   S35  N33   108.02  3.000
 OM7  N33   S35  C38    98.31  3.000
 OM7  O36   S35  C38   110.60  3.000
 OM7  O37   S35  C38   110.01  3.000
 OM7  H312  C31  H311  106.31  3.000
 OM7  H312  C31  H313  108.80  3.000
 OM7  H311  C31  H313  108.74  3.000
 OM7  H312  C31  C24   111.43  3.000
 OM7  H311  C31  C24   111.61  3.000
 OM7  H313  C31  C24   109.83  3.000
 OM7  O56   C55  N50   121.90  3.000
 OM7  N50   C55  C57   115.89  3.000
 OM7  O56   C55  C57   122.21  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
 OM7  CONST_01  C24   C19  N20  C21     0.00   0.0  0
 OM7  CONST_02  C27   C26  C25  C21     0.00   0.0  0
 OM7  CONST_03  C24   N23  C22  C21     0.00   0.0  0
 OM7  CONST_04  C27   C28  C22  C21     0.00   0.0  0
 OM7  CONST_05  C19   N20  C21  C22     0.00   0.0  0
 OM7  CONST_06  C26   C25  C21  C22     0.00   0.0  0
 OM7  CONST_07  C19   C24  N23  C22     0.00   0.0  0
 OM7  CONST_08  C26   C27  C28  C22     0.00   0.0  0
 OM7  CONST_09  C28   C22  N23  C24   180.00   0.0  0
 OM7  CONST_10  N20   C21  C25  C26   180.00   0.0  0
 OM7  CONST_11  N20   C21  C22  C28   180.00   0.0  0
 OM7  CONST_12  C25   C21  C22  C28     0.00   0.0  0
 OM7  CONST_13  C25   C26  C27  C28     0.00   0.0  0
 OM7  CONST_14  C25   C21  N20  C19   180.00   0.0  0
 OM7  CONST_15  N23   C22  C21  C25   180.00   0.0  0
 OM7  CONST_16  N23   C22  C28  C27   180.00   0.0  0
 OM7  CONST_17  N23   C24  C19  N20     0.00   0.0  0
 OM7  CONST_18  N23   C22  C21  N20     0.00   0.0  0
 OM7  CONST_19  C09   N08  C06  C01   180.00   0.0  0
 OM7  CONST_20  C11   C10  N05  C01   180.00   0.0  0
 OM7  CONST_21  C11   C10  N05  C04     0.00   0.0  0
 OM7  CONST_22  O18   C19  N20  C21   180.00   0.0  0
 OM7  CONST_23  O29   C26  C25  C21   180.00   0.0  0
 OM7  CONST_24  C31   C24  N23  C22   180.00   0.0  0
 OM7  CONST_25  O29   C26  C27  C28   180.00   0.0  0
 OM7  CONST_26  N20   C19  C24  C31   180.00   0.0  0
 OM7  CONST_27  O18   C19  C24  N23   180.00   0.0  0
 OM7  CONST_28  O12   C10  N05  C01     0.00   0.0  0
 OM7  CONST_29  O12   C10  N05  C04   180.00   0.0  0
 OM7  CONST_30  O07   C06  N08  C09     0.00   0.0  0
 OM7  CONST_31  H281  C28  C22  C21   180.00   0.0  0
 OM7  CONST_32  H251  C25  C21  C22   180.00   0.0  0
 OM7  CONST_33  H271  C27  C28  C22   180.00   0.0  0
 OM7  CONST_34  H081  N08  C06  C01     0.00   0.0  0
 OM7  CONST_35  S35   N33  C32  C09   180.00   0.0  0
 OM7  CONST_36  C49   C14  N13  C11   180.00   0.0  0
 OM7  CONST_37  O15   C14  N13  C11     0.00   0.0  0
 OM7  CONST_38  H331  N33  C32  C09     0.00   0.0  0
 OM7  CONST_39  O56   C55  N50  C49     0.00   0.0  0
 OM7  CONST_40  C57   C55  N50  C49   180.00   0.0  0
 OM7  CONST_41  S35   N33  C32  O34     0.00   0.0  0
 OM7  CONST_42  H131  N13  C14  C49     0.00   0.0  0
 OM7  CONST_43  H501  N50  C55  C57     0.00   0.0  0
 OM7  Var_01    C45   C44  C43  C42    -3.56   0.0  0
 OM7  Var_02    C03   C04  N05  C10  -156.00  30.0  3
 OM7  Var_03    C45   C46  C48  C17   -63.80  30.0  1
 OM7  Var_04    C42   C09  N08  C06    66.20  30.0  1
 OM7  Var_05    C44   C43  C42  C09   119.75  30.0  1
 OM7  Var_06    C43   C42  C47  C09  -113.89  30.0  3
 OM7  Var_07    C48   C17  C16  C11  -169.39  30.0  1
 OM7  Var_08    C46   C48  C17  C16    96.74  30.0  1
 OM7  Var_09    N08   C09  C47  C42  -104.20  30.0  3
 OM7  Var_10    C46   C45  C44  C43  -119.04  30.0  1
 OM7  Var_11    C48   C46  C45  C44  -177.36  30.0  1
 OM7  Var_12    N20   C19  O18  C03    -1.65  30.0  2
 OM7  Var_13    S35   C38  C40  C39  -105.56  30.0  1
 OM7  Var_14    H431  C43  C44  C45   179.10   0.0  0
 OM7  Var_15    H402  C40  C39  C38   104.39  30.0  1
 OM7  Var_16    O37   S35  C38  C39   105.30  30.0  2
 OM7  Var_17    O34   C32  C09  C42    29.00  30.0  1
 OM7  Var_18    H313  C31  C24  C19  -179.32  30.0  2
 OM7  Var_19    H412  C41  C38  C39    39.01  30.0  3
 OM7  Var_20    C38   S35  N33  C32  -162.01  30.0  1
 OM7  Var_21    H301  C30  O29  C26   179.29  30.0  3
 OM7  Var_22    H542  C54  C52  C51  -176.75  30.0  3
 OM7  Var_23    H571  C57  C55  N50   122.10  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
 OM7  chir_01  C01  C06  N05  C02  negativ
 OM7  chir_02  C03  O18  C02  C04  positiv
 OM7  chir_04  C11  C16  C10  N13  negativ
 OM7  chir_07  C49  C14  N50  C51  negativ
 OM7  chir_08  C51  C49  C52  C53  positiv
 OM7  chir_09  C09  C47  C32  N08  both
 OM7  chir_10  C38  C40  C41  C39  both
 OM7  chir_11  C42  C43  C47  C09  both

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
 OM7  plan-1  C42   0.020
 OM7  plan-1  C43   0.020
 OM7  plan-1  C44   0.020
 OM7  plan-1  C45   0.020
 OM7  plan-1  H431  0.020
 OM7  plan-1  H441  0.020
 OM7  plan-2  C10   0.020
 OM7  plan-2  C01   0.020
 OM7  plan-2  C04   0.020
 OM7  plan-2  C11   0.020
 OM7  plan-2  N05   0.020
 OM7  plan-2  O12   0.020
 OM7  plan-3  C01   0.020
 OM7  plan-3  C06   0.020
 OM7  plan-3  C09   0.020
 OM7  plan-3  N08   0.020
 OM7  plan-3  O07   0.020
 OM7  plan-3  H081  0.020
 OM7  plan-4  C21   0.020
 OM7  plan-4  C22   0.020
 OM7  plan-4  C24   0.020
 OM7  plan-4  C26   0.020
 OM7  plan-4  C28   0.020
 OM7  plan-4  C19   0.020
 OM7  plan-4  C25   0.020
 OM7  plan-4  C27   0.020
 OM7  plan-4  N20   0.020
 OM7  plan-4  N23   0.020
 OM7  plan-4  O18   0.020
 OM7  plan-4  O29   0.020
 OM7  plan-4  H281  0.020
 OM7  plan-4  H251  0.020
 OM7  plan-4  H271  0.020
 OM7  plan-4  C31   0.020
 OM7  plan-5  C09   0.020
 OM7  plan-5  C32   0.020
 OM7  plan-5  N33   0.020
 OM7  plan-5  O34   0.020
 OM7  plan-5  S35   0.020
 OM7  plan-5  H331  0.020
 OM7  plan-6  C49   0.020
 OM7  plan-6  C57   0.020
 OM7  plan-6  N50   0.020
 OM7  plan-6  O56   0.020
 OM7  plan-6  H501  0.020
 OM7  plan-6  C55   0.020
 OM7  plan-7  C11   0.020
 OM7  plan-7  C14   0.020
 OM7  plan-7  C49   0.020
 OM7  plan-7  N13   0.020
 OM7  plan-7  O15   0.020
 OM7  plan-7  H131  0.020

