# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 08:28:58 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: 1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(C)CCC7)nc2c1
#
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
 OMS  OMS  '1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate'  ligand  104  54  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OMS
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
 OMS  C10   C  C     0   0.590  -0.4440   2.6939  -0.7618
 OMS  C17   C  C     0   0.246   5.2640   2.8865  -0.5618
 OMS  C21   C  CR6   0   0.452   2.7078  -1.7604  -1.2267
 OMS  C24   C  CR66  0   0.195   4.9928  -2.2853   0.0297
 OMS  C26   C  CR6   0   0.137   3.8001  -2.3999  -1.9200
 OMS  C28   C  CR6   0   0.395   5.1978  -1.5409   2.7193
 OMS  C01   C  CH1   0  -0.230  -1.1716   0.7848  -2.0256
 OMS  C02   C  CH2   0  -0.506  -0.4908  -0.5226  -2.4397
 OMS  C03   C  CH1   0   0.027   0.5858  -0.7313  -1.3848
 OMS  C04   C  CH2   0  -0.288   1.0305   0.6861  -1.0182
 OMS  C06   C  C     0   0.565  -2.3522   0.5462  -1.0846
 OMS  C09   C  CT    0   0.053  -4.7497   0.4041  -0.9098
 OMS  C11   C  CH1   0  -0.214   0.5439   3.2703   0.2600
 OMS  C18   C  CH2   0  -0.414  -0.0788   4.4228   1.0410
 OMS  C19   C  CH2   0  -0.450  -1.1363   3.8915   2.0095
 OMS  C23   C  CR66  0   0.279   3.9063  -1.6779   0.6934
 OMS  C27   C  CR16  0  -0.408   4.0188  -1.3102   2.0374
 OMS  C29   C  CR16  0  -0.380   6.2896  -2.1481   2.0600
 OMS  C30   C  CR16  0  -0.296   6.1815  -2.5093   0.7404
 OMS  C32   C  CH3   0  -0.440   6.4220  -1.3497   4.7494
 OMS  C33   C  CH3   0  -0.727   3.6737  -2.7696  -3.3607
 OMS  C34   C  C     0   0.615  -5.0395  -0.8451  -0.1423
 OMS  C40   C  CT    0  -0.254  -5.7965  -4.2033  -0.3388
 OMS  C41   C  CH2   0  -0.453  -7.0090  -3.9830   0.5116
 OMS  C42   C  CH2   0  -0.469  -6.2936  -5.2895   0.5756
 OMS  C43   C  CH3   0  -0.658  -5.9144  -4.3559  -1.8327
 OMS  C44   C  CH1   0  -0.271  -5.1811   1.7691  -0.3703
 OMS  C45   C  C1    0  -0.202  -5.7959   2.0389   0.9444
 OMS  C46   C  C1    0  -0.212  -5.4201   3.0252   1.7627
 OMS  C47   C  CH2   0  -0.503  -4.2849   3.9810   1.5645
 OMS  C48   C  CH2   0  -0.437  -3.4887   4.2697   2.8420
 OMS  C49   C  CH2   0  -0.480  -5.9328   1.1298  -1.4872
 OMS  C50   C  CH2   0  -0.432  -2.1456   4.9253   2.5137
 OMS  C51   C  CH3   0  -0.684   5.9998   3.6958   0.4874
 OMS  C52   C  C     0  -0.449   5.3775   1.3630  -0.3727
 OMS  C53   C  C     0  -0.463   6.5520   1.3763  -1.3684
 OMS  C54   C  C     0  -0.465   6.0564   2.7467  -1.8714
 OMS  N05   N  NT    0  -0.471  -0.1398   1.4961  -1.3003
 OMS  N08   N  NH1   0  -0.696  -3.5560   0.4051  -1.6897
 OMS  N13   N  NH1   0  -0.673   1.7873   3.5780  -0.4042
 OMS  N22   N  N     0  -0.464   2.7532  -1.4283   0.0177
 OMS  N25   N  N     0  -0.400   4.9010  -2.6396  -1.2792
 OMS  N35   N  NC1   0  -0.830  -4.3009  -1.9287  -0.5510
 OMS  O07   O  O     0  -0.440  -2.2138   0.4384   0.1166
 OMS  O12   O  O     0  -0.476  -1.4755   3.2712  -1.0698
 OMS  O15   O  O2    0  -0.503   3.9572   3.4286  -0.7989
 OMS  O16   O  O     0  -0.499   3.1328   2.5358   1.1019
 OMS  O20   O  O2    0  -0.473   1.6268  -1.5080  -1.9623
 OMS  O31   O  O2    0  -0.470   5.2334  -1.1569   4.0062
 OMS  O36   O  O     0  -0.427  -5.8778  -0.9142   0.7257
 OMS  O38   O  OS    0  -0.633  -4.2787  -3.2711   1.6164
 OMS  O39   O  OS    0  -0.651  -3.1769  -4.1151  -0.4707
 OMS  S37   S  S     0   1.411  -4.2896  -3.4419   0.1773
 OMS  H011  H  HCH1  0   0.304  -1.5047   1.3408  -2.9046
 OMS  H022  H  HCH2  0   0.277  -1.1843  -1.3597  -2.5213
 OMS  H021  H  HCH2  0   0.284  -0.0231  -0.3854  -3.4162
 OMS  H031  H  HCH1  0   0.266   0.1900  -1.2413  -0.5024
 OMS  H042  H  HCH2  0   0.277   1.3397   0.7520   0.0223
 OMS  H041  H  HCH2  0   0.251   1.8751   0.9917  -1.6442
 OMS  H111  H  HCH1  0   0.279   0.7579   2.4761   0.9800
 OMS  H181  H  HCH2  0   0.239   0.7133   4.9400   1.5869
 OMS  H182  H  HCH2  0   0.227  -0.5207   5.1494   0.3557
 OMS  H191  H  HCH2  0   0.233  -1.6879   3.0840   1.5222
 OMS  H192  H  HCH2  0   0.228  -0.6395   3.4232   2.8644
 OMS  H271  H  HCR6  0   0.265   3.1814  -0.8308   2.5281
 OMS  H291  H  HCR6  0   0.286   7.2191  -2.3358   2.5797
 OMS  H301  H  HCR6  0   0.269   7.0168  -2.9721   0.2310
 OMS  H322  H  HCH3  0   0.232   6.6871  -2.4064   4.8313
 OMS  H323  H  HCH3  0   0.231   7.2658  -0.8038   4.3206
 OMS  H321  H  HCH3  0   0.262   6.2260  -0.9613   5.7456
 OMS  H332  H  HCH3  0   0.256   3.4445  -1.8974  -3.9748
 OMS  H333  H  HCH3  0   0.255   4.6045  -3.2075  -3.7132
 OMS  H331  H  HCH3  0   0.257   2.8700  -3.4912  -3.5177
 OMS  H411  H  HCH2  0   0.284  -6.9399  -3.3216   1.3630
 OMS  H412  H  HCH2  0   0.280  -7.9461  -3.9258  -0.0271
 OMS  H422  H  HCH2  0   0.283  -6.7203  -6.1510   0.0787
 OMS  H421  H  HCH2  0   0.283  -5.7393  -5.5235   1.4752
 OMS  H432  H  HCH3  0   0.259  -6.8643  -4.8360  -2.0646
 OMS  H433  H  HCH3  0   0.251  -5.9055  -3.3928  -2.3432
 OMS  H431  H  HCH3  0   0.256  -5.1190  -4.9777  -2.2401
 OMS  H441  H  HCH1  0   0.284  -4.4750   2.5228  -0.6978
 OMS  H451  H  H     0   0.240  -6.6500   1.4373   1.2256
 OMS  H461  H  H     0   0.233  -6.0045   3.1624   2.6687
 OMS  H471  H  HCH2  0   0.244  -3.6076   3.6092   0.7936
 OMS  H472  H  HCH2  0   0.237  -4.6725   4.9345   1.1868
 OMS  H481  H  HCH2  0   0.228  -4.0813   4.9082   3.5020
 OMS  H482  H  HCH2  0   0.219  -3.3116   3.3398   3.3925
 OMS  H491  H  HCH2  0   0.289  -5.8249   1.5294  -2.4881
 OMS  H492  H  HCH2  0   0.285  -6.9085   0.7134  -1.2700
 OMS  H501  H  HCH2  0   0.229  -1.7478   5.4456   3.3883
 OMS  H502  H  HCH2  0   0.214  -2.3050   5.6930   1.7490
 OMS  H513  H  HCH3  0   0.242   5.5341   3.6061   1.4680
 OMS  H511  H  HCH3  0   0.235   7.0297   3.3471   0.5769
 OMS  H512  H  HCH3  0   0.236   6.0341   4.7503   0.2087
 OMS  H522  H  H     0   0.241   5.5498   0.9943   0.6375
 OMS  H521  H  H     0   0.233   4.5163   0.8394  -0.7905
 OMS  H531  H  H     0   0.234   7.5212   1.4378  -0.8731
 OMS  H532  H  H     0   0.238   6.5866   0.5672  -2.0961
 OMS  H541  H  H     0   0.245   5.3906   2.6358  -2.7285
 OMS  H542  H  H     0   0.239   6.7953   3.5193  -2.0895
 OMS  H081  H  HNH1  0   0.416  -3.6334   0.5649  -2.6833
 OMS  H131  H  HNH1  0   0.403   1.7642   4.0993  -1.2674
 OMS  H351  H  HNC1  0   0.435  -3.6885  -1.8341  -1.3520
 OMS  C14   C  C     0   0.756   2.9795   3.1353   0.0584

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
 OMS  C53  C54   single    1.542  0.020  1.542
 OMS  C53  C52   single    1.540  0.020  1.540
 OMS  C54  C17   single    1.537  0.020  1.537
 OMS  C49  C44   single    1.490  0.020  1.490
 OMS  C49  C09   single    1.503  0.020  1.503
 OMS  C52  C17   single    1.539  0.020  1.539
 OMS  C33  C26   single    1.493  0.020  1.493
 OMS  C17  O15   single    1.434  0.020  1.434
 OMS  C17  C51   single    1.516  0.020  1.516
 OMS  O15  C14   single    1.333  0.020  1.333
 OMS  N25  C26   aromatic  1.296  0.020  1.296
 OMS  N25  C24   aromatic  1.359  0.020  1.359
 OMS  C44  C09   single    1.530  0.020  1.530
 OMS  C44  C45   single    1.476  0.020  1.476
 OMS  C09  N08   single    1.426  0.020  1.426
 OMS  C09  C34   single    1.495  0.020  1.495
 OMS  C26  C21   aromatic  1.443  0.020  1.443
 OMS  C45  C46   double    1.336  0.020  1.336
 OMS  N08  C06   single    1.355  0.020  1.355
 OMS  O36  C34   double    1.209  0.020  1.209
 OMS  C30  C24   aromatic  1.403  0.020  1.403
 OMS  C30  C29   aromatic  1.372  0.020  1.372
 OMS  O12  C10   double    1.221  0.020  1.221
 OMS  C14  N13   single    1.353  0.020  1.353
 OMS  C14  O16   double    1.213  0.020  1.213
 OMS  C34  N35   single    1.374  0.020  1.374
 OMS  C24  C23   aromatic  1.411  0.020  1.411
 OMS  N13  C11   single    1.443  0.020  1.443
 OMS  C46  C47   single    1.497  0.020  1.497
 OMS  O38  S37   double    1.449  0.020  1.449
 OMS  C10  C11   single    1.534  0.020  1.534
 OMS  C10  N05   single    1.348  0.020  1.348
 OMS  C21  O20   single    1.332  0.020  1.332
 OMS  C21  N22   aromatic  1.289  0.020  1.289
 OMS  C29  C28   aromatic  1.413  0.020  1.413
 OMS  N35  S37   single    1.679  0.020  1.679
 OMS  C06  C01   single    1.529  0.020  1.529
 OMS  C06  O07   double    1.214  0.020  1.214
 OMS  C01  N05   single    1.448  0.020  1.448
 OMS  C01  C02   single    1.531  0.020  1.531
 OMS  C47  C48   single    1.533  0.020  1.533
 OMS  O20  C03   single    1.421  0.020  1.421
 OMS  C11  C18   single    1.525  0.020  1.525
 OMS  N05  C04   single    1.451  0.020  1.451
 OMS  C23  N22   aromatic  1.360  0.020  1.360
 OMS  C23  C27   aromatic  1.398  0.020  1.398
 OMS  S37  O39   double    1.453  0.020  1.453
 OMS  S37  C40   single    1.765  0.020  1.765
 OMS  C18  C19   single    1.529  0.020  1.529
 OMS  C02  C03   single    1.522  0.020  1.522
 OMS  C28  C27   aromatic  1.381  0.020  1.381
 OMS  C28  O31   single    1.343  0.020  1.343
 OMS  C03  C04   single    1.530  0.020  1.530
 OMS  C41  C40   single    1.497  0.020  1.497
 OMS  C41  C42   single    1.491  0.020  1.491
 OMS  C48  C50   single    1.530  0.020  1.530
 OMS  C40  C42   single    1.504  0.020  1.504
 OMS  C40  C43   single    1.506  0.020  1.506
 OMS  C19  C50   single    1.530  0.020  1.530
 OMS  O31  C32   single    1.415  0.020  1.415
 OMS  C01  H011  single    0.970  0.020  1.090
 OMS  C02  H022  single    0.970  0.020  1.090
 OMS  C02  H021  single    0.970  0.020  1.090
 OMS  C03  H031  single    0.970  0.020  1.090
 OMS  C04  H042  single    0.970  0.020  1.090
 OMS  C04  H041  single    0.970  0.020  1.090
 OMS  C11  H111  single    0.970  0.020  1.090
 OMS  C18  H181  single    0.970  0.020  1.090
 OMS  C18  H182  single    0.970  0.020  1.090
 OMS  C19  H191  single    0.970  0.020  1.090
 OMS  C19  H192  single    0.970  0.020  1.090
 OMS  C27  H271  single    0.930  0.020  1.080
 OMS  C29  H291  single    0.930  0.020  1.080
 OMS  C30  H301  single    0.930  0.020  1.080
 OMS  C32  H322  single    0.970  0.020  1.090
 OMS  C32  H323  single    0.970  0.020  1.090
 OMS  C32  H321  single    0.970  0.020  1.090
 OMS  C33  H332  single    0.970  0.020  1.090
 OMS  C33  H333  single    0.970  0.020  1.090
 OMS  C33  H331  single    0.970  0.020  1.090
 OMS  C41  H411  single    0.970  0.020  1.090
 OMS  C41  H412  single    0.970  0.020  1.090
 OMS  C42  H422  single    0.970  0.020  1.090
 OMS  C42  H421  single    0.970  0.020  1.090
 OMS  C43  H432  single    0.970  0.020  1.090
 OMS  C43  H433  single    0.970  0.020  1.090
 OMS  C43  H431  single    0.970  0.020  1.090
 OMS  C44  H441  single    0.970  0.020  1.090
 OMS  C45  H451  single    0.930  0.020  1.080
 OMS  C46  H461  single    0.930  0.020  1.080
 OMS  C47  H471  single    0.970  0.020  1.090
 OMS  C47  H472  single    0.970  0.020  1.090
 OMS  C48  H481  single    0.970  0.020  1.090
 OMS  C48  H482  single    0.970  0.020  1.090
 OMS  C49  H491  single    0.970  0.020  1.090
 OMS  C49  H492  single    0.970  0.020  1.090
 OMS  C50  H501  single    0.970  0.020  1.090
 OMS  C50  H502  single    0.970  0.020  1.090
 OMS  C51  H513  single    0.970  0.020  1.090
 OMS  C51  H511  single    0.970  0.020  1.090
 OMS  C51  H512  single    0.970  0.020  1.090
 OMS  C52  H522  single    0.970  0.020  1.090
 OMS  C52  H521  single    0.970  0.020  1.090
 OMS  C53  H531  single    0.970  0.020  1.090
 OMS  C53  H532  single    0.970  0.020  1.090
 OMS  C54  H541  single    0.970  0.020  1.090
 OMS  C54  H542  single    0.970  0.020  1.090
 OMS  N08  H081  single    0.860  0.020  1.020
 OMS  N13  H131  single    0.860  0.020  1.020
 OMS  N35  H351  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
 OMS  O12   C10  N05   120.65  3.000
 OMS  N05   C10  C11   117.05  3.000
 OMS  O12   C10  C11   122.30  3.000
 OMS  O15   C17  C54   111.30  3.000
 OMS  O15   C17  C52   117.48  3.000
 OMS  C54   C17  C52    88.66  3.000
 OMS  O15   C17  C51   110.79  3.000
 OMS  C52   C17  C51   114.05  3.000
 OMS  C54   C17  C51   112.83  3.000
 OMS  O20   C21  N22   120.87  3.000
 OMS  N22   C21  C26   123.46  3.000
 OMS  O20   C21  C26   115.66  3.000
 OMS  N25   C24  C30   120.23  3.000
 OMS  C30   C24  C23   118.88  3.000
 OMS  N25   C24  C23   120.88  3.000
 OMS  N25   C26  C33   120.22  3.000
 OMS  N25   C26  C21   119.16  3.000
 OMS  C33   C26  C21   120.62  3.000
 OMS  O31   C28  C29   123.33  3.000
 OMS  O31   C28  C27   116.60  3.000
 OMS  C29   C28  C27   120.07  3.000
 OMS  H011  C01  N05   111.74  3.000
 OMS  H011  C01  C06   109.84  3.000
 OMS  N05   C01  C06   108.58  3.000
 OMS  H011  C01  C02   110.65  3.000
 OMS  N05   C01  C02   103.78  3.000
 OMS  C06   C01  C02   112.13  3.000
 OMS  H021  C02  H022  107.58  3.000
 OMS  H021  C02  C03   109.53  3.000
 OMS  H022  C02  C03   113.37  3.000
 OMS  H021  C02  C01   108.98  3.000
 OMS  H022  C02  C01   113.15  3.000
 OMS  C03   C02  C01   104.14  3.000
 OMS  H031  C03  O20   109.76  3.000
 OMS  H031  C03  C04   110.12  3.000
 OMS  O20   C03  C04   113.00  3.000
 OMS  H031  C03  C02   111.55  3.000
 OMS  C04   C03  C02   104.16  3.000
 OMS  O20   C03  C02   108.14  3.000
 OMS  H041  C04  H042  108.11  3.000
 OMS  H041  C04  N05   110.81  3.000
 OMS  H042  C04  N05   112.43  3.000
 OMS  H041  C04  C03   110.23  3.000
 OMS  H042  C04  C03   111.59  3.000
 OMS  N05   C04  C03   103.66  3.000
 OMS  O07   C06  N08   122.28  3.000
 OMS  O07   C06  C01   122.34  3.000
 OMS  N08   C06  C01   115.32  3.000
 OMS  N08   C09  C49   116.65  3.000
 OMS  N08   C09  C44   115.36  3.000
 OMS  C49   C09  C44    58.85  3.000
 OMS  N08   C09  C34   116.35  3.000
 OMS  C44   C09  C34   120.66  3.000
 OMS  C49   C09  C34   116.62  3.000
 OMS  H111  C11  N13   106.82  3.000
 OMS  H111  C11  C18   106.96  3.000
 OMS  N13   C11  C18   115.24  3.000
 OMS  H111  C11  C10   106.97  3.000
 OMS  C18   C11  C10   111.23  3.000
 OMS  N13   C11  C10   109.18  3.000
 OMS  H182  C18  H181  106.98  3.000
 OMS  H182  C18  C19   110.42  3.000
 OMS  H181  C18  C19   110.46  3.000
 OMS  H182  C18  C11   110.28  3.000
 OMS  H181  C18  C11   108.52  3.000
 OMS  C19   C18  C11   110.13  3.000
 OMS  H192  C19  H191  105.16  3.000
 OMS  H192  C19  C50   109.34  3.000
 OMS  H191  C19  C50   108.26  3.000
 OMS  H192  C19  C18   109.24  3.000
 OMS  H191  C19  C18   108.87  3.000
 OMS  C50   C19  C18   115.47  3.000
 OMS  N22   C23  C27   119.86  3.000
 OMS  C27   C23  C24   120.23  3.000
 OMS  N22   C23  C24   119.90  3.000
 OMS  H271  C27  C23   119.34  3.000
 OMS  H271  C27  C28   120.69  3.000
 OMS  C23   C27  C28   119.96  3.000
 OMS  H291  C29  C30   118.96  3.000
 OMS  H291  C29  C28   120.98  3.000
 OMS  C30   C29  C28   120.06  3.000
 OMS  H301  C30  C29   120.28  3.000
 OMS  H301  C30  C24   118.94  3.000
 OMS  C29   C30  C24   120.79  3.000
 OMS  H321  C32  H323  108.69  3.000
 OMS  H321  C32  H322  108.70  3.000
 OMS  H323  C32  H322  108.98  3.000
 OMS  H321  C32  O31   106.33  3.000
 OMS  H323  C32  O31   111.99  3.000
 OMS  H322  C32  O31   112.02  3.000
 OMS  H331  C33  H333  108.50  3.000
 OMS  H331  C33  H332  107.03  3.000
 OMS  H333  C33  H332  108.62  3.000
 OMS  H331  C33  C26   111.40  3.000
 OMS  H333  C33  C26   109.89  3.000
 OMS  H332  C33  C26   111.29  3.000
 OMS  O36   C34  N35   122.79  3.000
 OMS  N35   C34  C09   113.72  3.000
 OMS  O36   C34  C09   123.44  3.000
 OMS  S37   C40  C43   113.61  3.000
 OMS  C43   C40  C42   120.25  3.000
 OMS  S37   C40  C42   114.57  3.000
 OMS  C43   C40  C41   120.98  3.000
 OMS  C42   C40  C41    59.56  3.000
 OMS  S37   C40  C41   117.50  3.000
 OMS  H412  C41  H411  114.53  3.000
 OMS  H412  C41  C42   118.89  3.000
 OMS  H411  C41  C42   118.16  3.000
 OMS  H412  C41  C40   115.23  3.000
 OMS  H411  C41  C40   119.07  3.000
 OMS  C42   C41  C40    60.46  3.000
 OMS  H421  C42  H422  114.30  3.000
 OMS  H421  C42  C41   118.09  3.000
 OMS  H422  C42  C41   119.26  3.000
 OMS  H421  C42  C40   119.48  3.000
 OMS  H422  C42  C40   115.21  3.000
 OMS  C41   C42  C40    59.98  3.000
 OMS  H431  C43  H433  108.87  3.000
 OMS  H431  C43  H432  107.80  3.000
 OMS  H433  C43  H432  107.27  3.000
 OMS  H431  C43  C40   111.83  3.000
 OMS  H433  C43  C40   111.98  3.000
 OMS  H432  C43  C40   108.91  3.000
 OMS  H441  C44  C49   113.62  3.000
 OMS  H441  C44  C45   114.42  3.000
 OMS  C49   C44  C45   122.40  3.000
 OMS  H441  C44  C09   109.29  3.000
 OMS  C45   C44  C09   126.48  3.000
 OMS  C49   C44  C09    59.69  3.000
 OMS  H451  C45  C46   118.26  3.000
 OMS  H451  C45  C44   117.30  3.000
 OMS  C46   C45  C44   124.30  3.000
 OMS  H461  C46  C47   115.94  3.000
 OMS  H461  C46  C45   116.92  3.000
 OMS  C47   C46  C45   127.14  3.000
 OMS  H472  C47  H471  105.80  3.000
 OMS  H472  C47  C48   107.88  3.000
 OMS  H471  C47  C48   109.30  3.000
 OMS  H472  C47  C46   109.44  3.000
 OMS  H471  C47  C46   110.28  3.000
 OMS  C48   C47  C46   113.82  3.000
 OMS  H482  C48  H481  106.27  3.000
 OMS  H482  C48  C50   109.25  3.000
 OMS  H481  C48  C50   110.81  3.000
 OMS  H482  C48  C47   110.06  3.000
 OMS  H481  C48  C47   109.37  3.000
 OMS  C50   C48  C47   110.97  3.000
 OMS  H492  C49  H491  114.64  3.000
 OMS  H492  C49  C44   117.98  3.000
 OMS  H491  C49  C44   118.95  3.000
 OMS  H492  C49  C09   116.52  3.000
 OMS  H491  C49  C09   117.04  3.000
 OMS  C44   C49  C09    61.47  3.000
 OMS  H502  C50  H501  106.14  3.000
 OMS  H502  C50  C48   108.81  3.000
 OMS  H501  C50  C48   110.60  3.000
 OMS  H502  C50  C19   109.85  3.000
 OMS  H501  C50  C19   110.20  3.000
 OMS  C48   C50  C19   111.11  3.000
 OMS  H512  C51  H511  107.47  3.000
 OMS  H512  C51  H513  108.84  3.000
 OMS  H511  C51  H513  107.66  3.000
 OMS  H512  C51  C17   110.75  3.000
 OMS  H511  C51  C17   110.15  3.000
 OMS  H513  C51  C17   111.82  3.000
 OMS  H521  C52  H522  108.52  3.000
 OMS  H521  C52  C53   111.01  3.000
 OMS  H522  C52  C53   118.82  3.000
 OMS  H521  C52  C17   111.69  3.000
 OMS  H522  C52  C17   117.43  3.000
 OMS  C53   C52  C17    88.18  3.000
 OMS  H532  C53  H531  108.50  3.000
 OMS  H532  C53  C54   116.92  3.000
 OMS  H531  C53  C54   112.57  3.000
 OMS  H532  C53  C52   116.74  3.000
 OMS  H531  C53  C52   112.63  3.000
 OMS  C54   C53  C52    88.48  3.000
 OMS  H542  C54  H541  109.16  3.000
 OMS  H542  C54  C53   118.49  3.000
 OMS  H541  C54  C53   111.23  3.000
 OMS  H542  C54  C17   117.07  3.000
 OMS  H541  C54  C17   111.35  3.000
 OMS  C53   C54  C17    88.20  3.000
 OMS  C04   N05  C01   113.44  3.000
 OMS  C04   N05  C10   126.90  3.000
 OMS  C01   N05  C10   118.41  3.000
 OMS  H081  N08  C09   118.32  3.000
 OMS  H081  N08  C06   119.43  3.000
 OMS  C09   N08  C06   119.98  3.000
 OMS  H131  N13  C14   118.80  3.000
 OMS  H131  N13  C11   118.98  3.000
 OMS  C14   N13  C11   122.14  3.000
 OMS  C23   N22  C21   117.55  3.000
 OMS  C26   N25  C24   119.03  3.000
 OMS  H351  N35  S37   115.03  3.000
 OMS  H351  N35  C34   119.14  3.000
 OMS  S37   N35  C34   125.83  3.000
 OMS  C14   O15  C17   118.60  3.000
 OMS  C03   O20  C21   118.27  3.000
 OMS  C32   O31  C28   119.11  3.000
 OMS  O39   S37  O38   119.45  3.000
 OMS  O39   S37  N35   103.25  3.000
 OMS  O38   S37  N35   108.93  3.000
 OMS  O39   S37  C40   108.87  3.000
 OMS  N35   S37  C40   104.84  3.000
 OMS  O38   S37  C40   110.34  3.000
 OMS  O16   C14  O15   124.70  3.000
 OMS  O16   C14  N13   124.54  3.000
 OMS  O15   C14  N13   110.75  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
 OMS  CONST_01  C24   N25  C26  C21     0.00   0.0  0
 OMS  CONST_02  C24   C23  N22  C21     0.00   0.0  0
 OMS  CONST_03  C27   C23  N22  C21   180.00   0.0  0
 OMS  CONST_04  C28   C29  C30  C24     0.00   0.0  0
 OMS  CONST_05  C28   C27  C23  C24     0.00   0.0  0
 OMS  CONST_06  C30   C24  N25  C26   180.00   0.0  0
 OMS  CONST_07  C23   C24  N25  C26     0.00   0.0  0
 OMS  CONST_08  C23   N22  C21  C26     0.00   0.0  0
 OMS  CONST_09  N22   C23  C27  C28   180.00   0.0  0
 OMS  CONST_10  C29   C30  C24  C23     0.00   0.0  0
 OMS  CONST_11  C29   C28  C27  C23     0.00   0.0  0
 OMS  CONST_12  N25   C24  C23  C27   180.00   0.0  0
 OMS  CONST_13  C30   C24  C23  C27     0.00   0.0  0
 OMS  CONST_14  C30   C29  C28  C27     0.00   0.0  0
 OMS  CONST_15  N25   C24  C30  C29   180.00   0.0  0
 OMS  CONST_16  N22   C23  C24  C30   180.00   0.0  0
 OMS  CONST_17  N25   C26  C21  N22     0.00   0.0  0
 OMS  CONST_18  N25   C24  C23  N22     0.00   0.0  0
 OMS  CONST_19  C09   N08  C06  C01   180.00   0.0  0
 OMS  CONST_20  C11   C10  N05  C01   180.00   0.0  0
 OMS  CONST_21  C11   C10  N05  C04     0.00   0.0  0
 OMS  CONST_22  C33   C26  N25  C24   180.00   0.0  0
 OMS  CONST_23  O20   C21  N22  C23   180.00   0.0  0
 OMS  CONST_24  O31   C28  C27  C23   180.00   0.0  0
 OMS  CONST_25  O31   C28  C29  C30   180.00   0.0  0
 OMS  CONST_26  N22   C21  C26  C33   180.00   0.0  0
 OMS  CONST_27  O20   C21  C26  N25   180.00   0.0  0
 OMS  CONST_28  O12   C10  N05  C01     0.00   0.0  0
 OMS  CONST_29  O12   C10  N05  C04   180.00   0.0  0
 OMS  CONST_30  O07   C06  N08  C09     0.00   0.0  0
 OMS  CONST_31  H291  C29  C30  C24   180.00   0.0  0
 OMS  CONST_32  H271  C27  C23  C24   180.00   0.0  0
 OMS  CONST_33  H301  C30  C29  C28   180.00   0.0  0
 OMS  CONST_34  H081  N08  C06  C01     0.00   0.0  0
 OMS  CONST_35  S37   N35  C34  C09   180.00   0.0  0
 OMS  CONST_36  H351  N35  C34  C09     0.00   0.0  0
 OMS  CONST_37  S37   N35  C34  O36     0.00   0.0  0
 OMS  Var_01    C47   C46  C45  C44    -3.78   0.0  0
 OMS  Var_02    C03   C04  N05  C10   156.28  30.0  3
 OMS  Var_03    C52   C53  C54  C17    19.09  30.0  1
 OMS  Var_04    C49   C09  N08  C06   140.40  30.0  1
 OMS  Var_05    C45   C44  C49  C09  -116.41  30.0  3
 OMS  Var_06    C46   C45  C44  C09   133.90  30.0  1
 OMS  Var_07    C50   C19  C18  C11  -160.81  30.0  1
 OMS  Var_08    C48   C50  C19  C18   151.03  30.0  1
 OMS  Var_09    C47   C48  C50  C19   -77.53  30.0  1
 OMS  Var_10    N08   C09  C49  C44  -104.87  30.0  3
 OMS  Var_11    C48   C47  C46  C45  -139.21  30.0  1
 OMS  Var_12    C50   C48  C47  C46   164.43  30.0  1
 OMS  Var_13    N22   C21  O20  C03     6.97  30.0  1
 OMS  Var_14    S37   C40  C42  C41   108.68  30.0  1
 OMS  Var_15    H451  C45  C46  C47  -179.34   0.0  0
 OMS  Var_16    H422  C42  C41  C40  -103.90  30.0  1
 OMS  Var_17    O38   S37  C40  C41    27.80  30.0  2
 OMS  Var_18    O36   C34  C09  C44    18.94  30.0  3
 OMS  Var_19    H332  C33  C26  C21    57.76  30.0  2
 OMS  Var_20    H432  C43  C40  C41   -32.08  30.0  3
 OMS  Var_21    N13   C14  O15  C17  -172.02  30.0  3
 OMS  Var_22    O15   C14  N13  C11   173.39  30.0  2
 OMS  Var_23    C40   S37  N35  C34    76.59  30.0  3
 OMS  Var_24    H322  C32  O31  C28   -61.97  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
 OMS  chir_01  C17  C52  C54  C51  positiv
 OMS  chir_02  C01  C06  N05  C02  negativ
 OMS  chir_03  C03  O20  C02  C04  positiv
 OMS  chir_05  C11  N13  C10  C18  positiv
 OMS  chir_06  C09  C44  N08  C34  both
 OMS  chir_07  C40  C43  C42  C41  both
 OMS  chir_08  C44  C49  C09  C45  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
 OMS  plan-1  N13   0.020
 OMS  plan-1  O15   0.020
 OMS  plan-1  O16   0.020
 OMS  plan-1  C14   0.020
 OMS  plan-2  C10   0.020
 OMS  plan-2  C01   0.020
 OMS  plan-2  C04   0.020
 OMS  plan-2  C11   0.020
 OMS  plan-2  N05   0.020
 OMS  plan-2  O12   0.020
 OMS  plan-3  C01   0.020
 OMS  plan-3  C06   0.020
 OMS  plan-3  C09   0.020
 OMS  plan-3  N08   0.020
 OMS  plan-3  O07   0.020
 OMS  plan-3  H081  0.020
 OMS  plan-4  C09   0.020
 OMS  plan-4  C34   0.020
 OMS  plan-4  N35   0.020
 OMS  plan-4  O36   0.020
 OMS  plan-4  S37   0.020
 OMS  plan-4  H351  0.020
 OMS  plan-5  C21   0.020
 OMS  plan-5  C24   0.020
 OMS  plan-5  C26   0.020
 OMS  plan-5  C28   0.020
 OMS  plan-5  C23   0.020
 OMS  plan-5  C27   0.020
 OMS  plan-5  C29   0.020
 OMS  plan-5  C30   0.020
 OMS  plan-5  C33   0.020
 OMS  plan-5  N22   0.020
 OMS  plan-5  N25   0.020
 OMS  plan-5  O20   0.020
 OMS  plan-5  O31   0.020
 OMS  plan-5  H271  0.020
 OMS  plan-5  H291  0.020
 OMS  plan-5  H301  0.020
 OMS  plan-6  C44   0.020
 OMS  plan-6  C45   0.020
 OMS  plan-6  C46   0.020
 OMS  plan-6  C47   0.020
 OMS  plan-6  H451  0.020
 OMS  plan-6  H461  0.020

