# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 08:32:06 2022
#   Inital geometry file: a 253 line input string
#   Ligand name: 1-ethylcyclopentyl [(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: CCC1(CCCC1)OC(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6cc(OC)ccc6nc5C)C(=O)N[S](=O)(=O)C7(C)CC7
#
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
 OMV  OMV  '1-ethylcyclopentyl [(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  110  56  .  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_OMV
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
 OMV  C10   C  C     0   0.578  -15.9804  -20.3314  15.8164
 OMV  C17   C  CT    0   0.208  -19.2944  -17.5867  13.3104
 OMV  C21   C  CR6   0   0.467  -13.4426  -15.8182  16.3465
 OMV  C24   C  CR66  0   0.180  -12.0657  -13.5951  15.8629
 OMV  C26   C  CR6   0   0.140  -13.9070  -14.8610  15.3751
 OMV  C28   C  CR6   0   0.390   -9.6863  -13.2065  17.2834
 OMV  C01   C  CH1   0  -0.169  -13.6775  -19.6290  15.7397
 OMV  C02   C  CH2   0  -0.514  -12.8099  -18.8275  16.7151
 OMV  C03   C  CH1   0  -0.040  -13.8165  -17.9164  17.4027
 OMV  C04   C  CH2   0  -0.278  -15.0212  -18.8203  17.5816
 OMV  C06   C  C     0   0.556  -13.1652  -21.0496  15.5595
 OMV  C09   C  CT    0   0.048  -12.3005  -22.6834  14.0280
 OMV  C11   C  CH1   0  -0.178  -17.3091  -20.4884  16.5625
 OMV  C18   C  CH2   0  -0.468  -17.4800  -21.9530  16.9697
 OMV  C19   C  CH2   0  -0.467  -16.4543  -22.4192  18.0005
 OMV  C23   C  CR66  0   0.277  -11.6209  -14.5511  16.7956
 OMV  C27   C  CR16  0  -0.460  -10.4218  -14.3511  17.5034
 OMV  C29   C  CR16  0  -0.336  -10.1336  -12.2405  16.3495
 OMV  C30   C  CR16  0  -0.296  -11.2948  -12.4338  15.6563
 OMV  C32   C  CH3   0  -0.440   -8.0288  -13.8276  18.8572
 OMV  C33   C  CH3   0  -0.728  -15.1618  -15.1099  14.6057
 OMV  C34   C  C     0   0.622  -11.0561  -23.2669  14.6105
 OMV  C40   C  CT    0  -0.287   -8.8077  -21.3776  17.2175
 OMV  C41   C  CH2   0  -0.477   -8.4054  -20.0514  16.6347
 OMV  C42   C  CH2   0  -0.460   -7.4453  -20.8111  17.4862
 OMV  C43   C  CH3   0  -0.658   -9.8351  -21.4632  18.3171
 OMV  C44   C  CH1   0  -0.276  -13.5225  -23.5836  13.8241
 OMV  C45   C  C1    0  -0.201  -13.6238  -24.9800  14.2900
 OMV  C46   C  C1    0  -0.204  -14.5372  -25.4187  15.1582
 OMV  C47   C  CH2   0  -0.497  -15.5708  -24.6132  15.8820
 OMV  C48   C  CH2   0  -0.424  -15.3890  -24.6902  17.3993
 OMV  C49   C  CH2   0  -0.479  -12.6987  -23.1643  12.6599
 OMV  C50   C  CH2   0  -0.433  -16.4417  -23.9392  18.2155
 OMV  C51   C  CH2   0  -0.439  -19.8986  -16.3625  13.9841
 OMV  C52   C  CH2   0  -0.476  -17.9086  -17.3636  12.7036
 OMV  C53   C  CH2   0  -0.450  -20.0781  -18.0904  12.0970
 OMV  C54   C  CH2   0  -0.441  -19.1036  -19.0091  11.3437
 OMV  C55   C  CH2   0  -0.450  -17.6881  -18.5689  11.7849
 OMV  C56   C  CH3   0  -0.672  -21.2691  -16.5914  14.6076
 OMV  N05   N  NT    0  -0.467  -14.9746  -19.6613  16.3938
 OMV  N08   N  NH1   0  -0.693  -12.5902  -21.3301  14.3657
 OMV  N13   N  NH1   0  -0.655  -18.3904  -20.1053  15.6835
 OMV  N22   N  N     0  -0.467  -12.3484  -15.6757  17.0181
 OMV  N25   N  N     0  -0.401  -13.2142  -13.7845  15.1645
 OMV  N35   N  NC1   0  -0.840  -10.2908  -22.3619  15.3029
 OMV  O07   O  O     0  -0.435  -13.2210  -21.8658  16.4575
 OMV  O12   O  O     0  -0.493  -15.8384  -20.8627  14.7213
 OMV  O15   O  O2    0  -0.508  -19.2819  -18.7401  14.1921
 OMV  O16   O  O     0  -0.492  -17.8067  -17.9189  15.7035
 OMV  O20   O  O2    0  -0.464  -14.2291  -16.8739  16.5188
 OMV  O31   O  O2    0  -0.466   -8.5334  -12.9128  17.9028
 OMV  O36   O  O     0  -0.438  -10.7364  -24.4259  14.4770
 OMV  O38   O  OS    0  -0.641   -7.7534  -22.6549  15.1452
 OMV  O39   O  OS    0  -0.637   -9.0497  -23.9781  16.8196
 OMV  S37   S  S     0   1.419   -8.8531  -22.7397  16.0905
 OMV  H011  H  HCH1  0   0.287  -13.7478  -19.1178  14.7744
 OMV  H022  H  HCH2  0   0.274  -12.3675  -19.4808  17.4708
 OMV  H021  H  HCH2  0   0.289  -12.0025  -18.2929  16.2184
 OMV  H031  H  HCH1  0   0.288  -13.4561  -17.5048  18.3458
 OMV  H042  H  HCH2  0   0.281  -15.9489  -18.2543  17.6365
 OMV  H041  H  HCH2  0   0.262  -14.9084  -19.4062  18.4968
 OMV  H111  H  HCH1  0   0.271  -17.3469  -19.8703  17.4606
 OMV  H182  H  HCH2  0   0.254  -18.4856  -22.0733  17.3816
 OMV  H181  H  HCH2  0   0.240  -17.4398  -22.5739  16.0711
 OMV  H192  H  HCH2  0   0.251  -15.4487  -22.0954  17.7191
 OMV  H191  H  HCH2  0   0.231  -16.6775  -21.9179  18.9462
 OMV  H271  H  HCR6  0   0.282  -10.1143  -15.1152  18.2044
 OMV  H291  H  HCR6  0   0.271   -9.5416  -11.3476  16.1941
 OMV  H301  H  HCR6  0   0.267  -11.6381  -11.6980  14.9405
 OMV  H322  H  HCH3  0   0.264   -7.1022  -13.4016  19.2325
 OMV  H323  H  HCH3  0   0.232   -8.7199  -13.9649  19.6924
 OMV  H321  H  HCH3  0   0.232   -7.8150  -14.8024  18.4121
 OMV  H332  H  HCH3  0   0.252  -15.3641  -14.2683  13.9472
 OMV  H333  H  HCH3  0   0.253  -15.0760  -16.0127  13.9981
 OMV  H331  H  HCH3  0   0.257  -16.0191  -15.2591  15.2631
 OMV  H411  H  HCH2  0   0.289   -8.1920  -19.9766  15.5757
 OMV  H412  H  HCH2  0   0.287   -8.9076  -19.1875  17.0516
 OMV  H421  H  HCH2  0   0.288   -6.5842  -21.2541  17.0045
 OMV  H422  H  HCH2  0   0.290   -7.2709  -20.4842  18.5027
 OMV  H431  H  HCH3  0   0.259   -9.7684  -20.5679  18.9338
 OMV  H432  H  HCH3  0   0.250  -10.8518  -21.5214  17.9279
 OMV  H433  H  HCH3  0   0.264   -9.6640  -22.3252  18.9595
 OMV  H441  H  HCH1  0   0.296  -14.4247  -22.9977  13.9499
 OMV  H451  H  H     0   0.239  -12.9316  -25.6953  13.8641
 OMV  H461  H  H     0   0.232  -14.5311  -26.4806  15.3903
 OMV  H471  H  HCH2  0   0.243  -15.5446  -23.5715  15.5632
 OMV  H472  H  HCH2  0   0.223  -16.5654  -24.9965  15.6258
 OMV  H481  H  HCH2  0   0.218  -15.3927  -25.7413  17.7050
 OMV  H482  H  HCH2  0   0.224  -14.3988  -24.2997  17.6500
 OMV  H492  H  HCH2  0   0.285  -13.1015  -22.4244  11.9795
 OMV  H491  H  HCH2  0   0.281  -12.0458  -23.8945  12.1985
 OMV  H501  H  HCH2  0   0.216  -17.4348  -24.3521  18.0078
 OMV  H502  H  HCH2  0   0.231  -16.2490  -24.1462  19.2707
 OMV  H511  H  HCH2  0   0.241  -19.2103  -15.9736  14.7358
 OMV  H512  H  HCH2  0   0.226  -19.9757  -15.5883  13.2158
 OMV  H521  H  HCH2  0   0.269  -17.1229  -17.2265  13.4444
 OMV  H522  H  HCH2  0   0.236  -17.9557  -16.4416  12.1170
 OMV  H531  H  HCH2  0   0.233  -20.3454  -17.2255  11.4847
 OMV  H532  H  HCH2  0   0.245  -21.0106  -18.5859  12.3718
 OMV  H541  H  HCH2  0   0.230  -19.2406  -18.9250  10.2655
 OMV  H542  H  HCH2  0   0.230  -19.2796  -20.0540  11.6004
 OMV  H552  H  HCH2  0   0.231  -17.1820  -19.3713  12.3251
 OMV  H551  H  HCH2  0   0.232  -17.0511  -18.3132  10.9379
 OMV  H562  H  HCH3  0   0.232  -21.6616  -15.6582  15.0117
 OMV  H563  H  HCH3  0   0.224  -21.9915  -16.9586  13.8773
 OMV  H561  H  HCH3  0   0.224  -21.2312  -17.3084  15.4281
 OMV  H081  H  HNH1  0   0.413  -12.6222  -20.6442  13.6267
 OMV  H131  H  HNH1  0   0.395  -18.7755  -20.8290  15.0955
 OMV  H351  H  HNC1  0   0.442  -10.4944  -21.3750  15.1961
 OMV  C14   C  C     0   0.754  -18.4393  -18.8325  15.2162

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
 OMV  C54  C55   single    1.547  0.020  1.547
 OMV  C54  C53   single    1.537  0.020  1.537
 OMV  C55  C52   single    1.531  0.020  1.531
 OMV  C53  C17   single    1.530  0.020  1.530
 OMV  C49  C09   single    1.504  0.020  1.504
 OMV  C49  C44   single    1.486  0.020  1.486
 OMV  C52  C17   single    1.529  0.020  1.529
 OMV  C33  C26   single    1.493  0.020  1.493
 OMV  C17  O15   single    1.452  0.020  1.452
 OMV  C17  C51   single    1.522  0.020  1.522
 OMV  C09  C44   single    1.531  0.020  1.531
 OMV  C09  N08   single    1.425  0.020  1.425
 OMV  C09  C34   single    1.493  0.020  1.493
 OMV  O15  C14   single    1.329  0.020  1.329
 OMV  C44  C45   single    1.476  0.020  1.476
 OMV  N25  C26   aromatic  1.297  0.020  1.297
 OMV  N25  C24   aromatic  1.357  0.020  1.357
 OMV  N08  C06   single    1.354  0.020  1.354
 OMV  C45  C46   double    1.334  0.020  1.334
 OMV  C26  C21   aromatic  1.441  0.020  1.441
 OMV  O36  C34   double    1.210  0.020  1.210
 OMV  C34  N35   single    1.373  0.020  1.373
 OMV  C51  C56   single    1.523  0.020  1.523
 OMV  C30  C24   aromatic  1.409  0.020  1.409
 OMV  C30  C29   aromatic  1.366  0.020  1.366
 OMV  O12  C10   double    1.225  0.020  1.225
 OMV  C14  N13   single    1.357  0.020  1.357
 OMV  C14  O16   double    1.213  0.020  1.213
 OMV  C24  C23   aromatic  1.408  0.020  1.408
 OMV  C46  C47   single    1.497  0.020  1.497
 OMV  N13  C11   single    1.445  0.020  1.445
 OMV  O38  S37   double    1.453  0.020  1.453
 OMV  C06  C01   single    1.521  0.020  1.521
 OMV  C06  O07   double    1.215  0.020  1.215
 OMV  N35  S37   single    1.682  0.020  1.682
 OMV  C21  O20   single    1.328  0.020  1.328
 OMV  C21  N22   aromatic  1.292  0.020  1.292
 OMV  C10  N05   single    1.339  0.020  1.339
 OMV  C10  C11   single    1.532  0.020  1.532
 OMV  C01  N05   single    1.453  0.020  1.453
 OMV  C01  C02   single    1.532  0.020  1.532
 OMV  C29  C28   aromatic  1.416  0.020  1.416
 OMV  C47  C48   single    1.530  0.020  1.530
 OMV  O20  C03   single    1.428  0.020  1.428
 OMV  N05  C04   single    1.456  0.020  1.456
 OMV  C11  C18   single    1.530  0.020  1.530
 OMV  S37  O39   double    1.450  0.020  1.450
 OMV  S37  C40   single    1.768  0.020  1.768
 OMV  C23  N22   aromatic  1.358  0.020  1.358
 OMV  C23  C27   aromatic  1.407  0.020  1.407
 OMV  C02  C03   single    1.522  0.020  1.522
 OMV  C18  C19   single    1.527  0.020  1.527
 OMV  C41  C40   single    1.503  0.020  1.503
 OMV  C41  C42   single    1.491  0.020  1.491
 OMV  C03  C04   single    1.517  0.020  1.517
 OMV  C28  C27   aromatic  1.378  0.020  1.378
 OMV  C28  O31   single    1.341  0.020  1.341
 OMV  C48  C50   single    1.529  0.020  1.529
 OMV  C40  C42   single    1.500  0.020  1.500
 OMV  C40  C43   single    1.507  0.020  1.507
 OMV  C19  C50   single    1.535  0.020  1.535
 OMV  O31  C32   single    1.415  0.020  1.415
 OMV  C01  H011  single    0.970  0.020  1.090
 OMV  C02  H022  single    0.970  0.020  1.090
 OMV  C02  H021  single    0.970  0.020  1.090
 OMV  C03  H031  single    0.970  0.020  1.090
 OMV  C04  H042  single    0.970  0.020  1.090
 OMV  C04  H041  single    0.970  0.020  1.090
 OMV  C11  H111  single    0.970  0.020  1.090
 OMV  C18  H182  single    0.970  0.020  1.090
 OMV  C18  H181  single    0.970  0.020  1.090
 OMV  C19  H192  single    0.970  0.020  1.090
 OMV  C19  H191  single    0.970  0.020  1.090
 OMV  C27  H271  single    0.930  0.020  1.080
 OMV  C29  H291  single    0.930  0.020  1.080
 OMV  C30  H301  single    0.930  0.020  1.080
 OMV  C32  H322  single    0.970  0.020  1.090
 OMV  C32  H323  single    0.970  0.020  1.090
 OMV  C32  H321  single    0.970  0.020  1.090
 OMV  C33  H332  single    0.970  0.020  1.090
 OMV  C33  H333  single    0.970  0.020  1.090
 OMV  C33  H331  single    0.970  0.020  1.090
 OMV  C41  H411  single    0.970  0.020  1.090
 OMV  C41  H412  single    0.970  0.020  1.090
 OMV  C42  H421  single    0.970  0.020  1.090
 OMV  C42  H422  single    0.970  0.020  1.090
 OMV  C43  H431  single    0.970  0.020  1.090
 OMV  C43  H432  single    0.970  0.020  1.090
 OMV  C43  H433  single    0.970  0.020  1.090
 OMV  C44  H441  single    0.970  0.020  1.090
 OMV  C45  H451  single    0.930  0.020  1.080
 OMV  C46  H461  single    0.930  0.020  1.080
 OMV  C47  H471  single    0.970  0.020  1.090
 OMV  C47  H472  single    0.970  0.020  1.090
 OMV  C48  H481  single    0.970  0.020  1.090
 OMV  C48  H482  single    0.970  0.020  1.090
 OMV  C49  H492  single    0.970  0.020  1.090
 OMV  C49  H491  single    0.970  0.020  1.090
 OMV  C50  H501  single    0.970  0.020  1.090
 OMV  C50  H502  single    0.970  0.020  1.090
 OMV  C51  H511  single    0.970  0.020  1.090
 OMV  C51  H512  single    0.970  0.020  1.090
 OMV  C52  H521  single    0.970  0.020  1.090
 OMV  C52  H522  single    0.970  0.020  1.090
 OMV  C53  H531  single    0.970  0.020  1.090
 OMV  C53  H532  single    0.970  0.020  1.090
 OMV  C54  H541  single    0.970  0.020  1.090
 OMV  C54  H542  single    0.970  0.020  1.090
 OMV  C55  H552  single    0.970  0.020  1.090
 OMV  C55  H551  single    0.970  0.020  1.090
 OMV  C56  H562  single    0.970  0.020  1.090
 OMV  C56  H563  single    0.970  0.020  1.090
 OMV  C56  H561  single    0.970  0.020  1.090
 OMV  N08  H081  single    0.860  0.020  1.020
 OMV  N13  H131  single    0.890  0.020  1.040
 OMV  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
 OMV  O12   C10  N05   121.01  3.000
 OMV  N05   C10  C11   119.51  3.000
 OMV  O12   C10  C11   119.43  3.000
 OMV  O15   C17  C53   102.97  3.000
 OMV  O15   C17  C52   110.43  3.000
 OMV  C53   C17  C52   101.40  3.000
 OMV  O15   C17  C51   111.93  3.000
 OMV  C52   C17  C51   114.71  3.000
 OMV  C53   C17  C51   114.36  3.000
 OMV  O20   C21  N22   121.47  3.000
 OMV  N22   C21  C26   123.39  3.000
 OMV  O20   C21  C26   115.14  3.000
 OMV  N25   C24  C30   120.16  3.000
 OMV  C30   C24  C23   118.95  3.000
 OMV  N25   C24  C23   120.89  3.000
 OMV  N25   C26  C33   120.24  3.000
 OMV  N25   C26  C21   119.25  3.000
 OMV  C33   C26  C21   120.51  3.000
 OMV  O31   C28  C29   115.25  3.000
 OMV  O31   C28  C27   124.54  3.000
 OMV  C29   C28  C27   120.21  3.000
 OMV  H011  C01  N05   110.49  3.000
 OMV  H011  C01  C06   110.69  3.000
 OMV  N05   C01  C06   109.47  3.000
 OMV  H011  C01  C02   110.70  3.000
 OMV  N05   C01  C02   103.33  3.000
 OMV  C06   C01  C02   111.93  3.000
 OMV  H021  C02  H022  108.00  3.000
 OMV  H021  C02  C03   113.75  3.000
 OMV  H022  C02  C03   108.26  3.000
 OMV  H021  C02  C01   112.74  3.000
 OMV  H022  C02  C01   110.91  3.000
 OMV  C03   C02  C01   103.08  3.000
 OMV  H031  C03  O20   110.82  3.000
 OMV  H031  C03  C04   112.67  3.000
 OMV  O20   C03  C04   106.18  3.000
 OMV  H031  C03  C02   113.47  3.000
 OMV  C04   C03  C02   102.82  3.000
 OMV  O20   C03  C02   110.40  3.000
 OMV  H041  C04  H042  108.95  3.000
 OMV  H041  C04  N05   111.73  3.000
 OMV  H042  C04  N05   111.65  3.000
 OMV  H041  C04  C03   109.66  3.000
 OMV  H042  C04  C03   111.91  3.000
 OMV  N05   C04  C03   102.86  3.000
 OMV  O07   C06  N08   122.13  3.000
 OMV  O07   C06  C01   121.64  3.000
 OMV  N08   C06  C01   116.16  3.000
 OMV  N08   C09  C49   117.75  3.000
 OMV  N08   C09  C44   115.32  3.000
 OMV  C49   C09  C44    58.64  3.000
 OMV  N08   C09  C34   116.64  3.000
 OMV  C44   C09  C34   119.17  3.000
 OMV  C49   C09  C34   116.79  3.000
 OMV  H111  C11  N13   108.94  3.000
 OMV  H111  C11  C18   108.63  3.000
 OMV  N13   C11  C18   109.39  3.000
 OMV  H111  C11  C10   111.90  3.000
 OMV  C18   C11  C10   108.94  3.000
 OMV  N13   C11  C10   109.00  3.000
 OMV  H181  C18  H182  106.32  3.000
 OMV  H181  C18  C19   110.90  3.000
 OMV  H182  C18  C19   109.26  3.000
 OMV  H181  C18  C11   108.73  3.000
 OMV  H182  C18  C11   107.97  3.000
 OMV  C19   C18  C11   113.39  3.000
 OMV  H191  C19  H192  105.94  3.000
 OMV  H191  C19  C50   109.54  3.000
 OMV  H192  C19  C50   108.77  3.000
 OMV  H191  C19  C18   107.86  3.000
 OMV  H192  C19  C18   110.71  3.000
 OMV  C50   C19  C18   113.73  3.000
 OMV  N22   C23  C27   119.48  3.000
 OMV  C27   C23  C24   120.40  3.000
 OMV  N22   C23  C24   120.12  3.000
 OMV  H271  C27  C23   117.90  3.000
 OMV  H271  C27  C28   122.58  3.000
 OMV  C23   C27  C28   119.52  3.000
 OMV  H291  C29  C30   120.57  3.000
 OMV  H291  C29  C28   118.99  3.000
 OMV  C30   C29  C28   120.44  3.000
 OMV  H301  C30  C29   120.59  3.000
 OMV  H301  C30  C24   118.93  3.000
 OMV  C29   C30  C24   120.48  3.000
 OMV  H321  C32  H323  108.84  3.000
 OMV  H321  C32  H322  108.87  3.000
 OMV  H323  C32  H322  108.94  3.000
 OMV  H321  C32  O31   111.83  3.000
 OMV  H323  C32  O31   111.79  3.000
 OMV  H322  C32  O31   106.47  3.000
 OMV  H331  C33  H333  106.51  3.000
 OMV  H331  C33  H332  108.94  3.000
 OMV  H333  C33  H332  108.51  3.000
 OMV  H331  C33  C26   111.90  3.000
 OMV  H333  C33  C26   111.03  3.000
 OMV  H332  C33  C26   109.84  3.000
 OMV  O36   C34  N35   122.68  3.000
 OMV  N35   C34  C09   113.83  3.000
 OMV  O36   C34  C09   123.49  3.000
 OMV  S37   C40  C43   113.81  3.000
 OMV  C43   C40  C42   120.66  3.000
 OMV  S37   C40  C42   115.37  3.000
 OMV  C43   C40  C41   121.01  3.000
 OMV  C42   C40  C41    59.54  3.000
 OMV  S37   C40  C41   116.05  3.000
 OMV  H412  C41  H411  114.39  3.000
 OMV  H412  C41  C42   119.03  3.000
 OMV  H411  C41  C42   117.82  3.000
 OMV  H412  C41  C40   115.49  3.000
 OMV  H411  C41  C40   119.52  3.000
 OMV  C42   C41  C40    60.10  3.000
 OMV  H422  C42  H421  114.45  3.000
 OMV  H422  C42  C41   119.09  3.000
 OMV  H421  C42  C41   117.84  3.000
 OMV  H422  C42  C40   115.39  3.000
 OMV  H421  C42  C40   119.26  3.000
 OMV  C41   C42  C40    60.35  3.000
 OMV  H433  C43  H432  108.36  3.000
 OMV  H433  C43  H431  107.89  3.000
 OMV  H432  C43  H431  107.65  3.000
 OMV  H433  C43  C40   111.61  3.000
 OMV  H432  C43  C40   112.22  3.000
 OMV  H431  C43  C40   108.95  3.000
 OMV  H441  C44  C49   113.58  3.000
 OMV  H441  C44  C45   114.71  3.000
 OMV  C49   C44  C45   123.52  3.000
 OMV  H441  C44  C09   109.35  3.000
 OMV  C45   C44  C09   124.68  3.000
 OMV  C49   C44  C09    59.75  3.000
 OMV  H451  C45  C46   118.45  3.000
 OMV  H451  C45  C44   117.20  3.000
 OMV  C46   C45  C44   124.30  3.000
 OMV  H461  C46  C47   115.23  3.000
 OMV  H461  C46  C45   117.14  3.000
 OMV  C47   C46  C45   127.62  3.000
 OMV  H472  C47  H471  106.72  3.000
 OMV  H472  C47  C48   108.79  3.000
 OMV  H471  C47  C48   109.60  3.000
 OMV  H472  C47  C46   108.98  3.000
 OMV  H471  C47  C46   110.87  3.000
 OMV  C48   C47  C46   111.74  3.000
 OMV  H482  C48  H481  106.37  3.000
 OMV  H482  C48  C50   109.00  3.000
 OMV  H481  C48  C50   108.68  3.000
 OMV  H482  C48  C47   108.48  3.000
 OMV  H481  C48  C47   108.95  3.000
 OMV  C50   C48  C47   115.01  3.000
 OMV  H491  C49  H492  114.66  3.000
 OMV  H491  C49  C44   118.54  3.000
 OMV  H492  C49  C44   118.60  3.000
 OMV  H491  C49  C09   116.34  3.000
 OMV  H492  C49  C09   116.85  3.000
 OMV  C44   C49  C09    61.61  3.000
 OMV  H502  C50  H501  105.76  3.000
 OMV  H502  C50  C48   107.52  3.000
 OMV  H501  C50  C48   109.74  3.000
 OMV  H502  C50  C19   108.93  3.000
 OMV  H501  C50  C19   109.83  3.000
 OMV  C48   C50  C19   114.66  3.000
 OMV  H512  C51  H511  106.03  3.000
 OMV  H512  C51  C56   109.31  3.000
 OMV  H511  C51  C56   109.83  3.000
 OMV  H512  C51  C17   106.65  3.000
 OMV  H511  C51  C17   109.95  3.000
 OMV  C56   C51  C17   114.67  3.000
 OMV  H522  C52  H521  106.86  3.000
 OMV  H522  C52  C55   110.36  3.000
 OMV  H521  C52  C55   113.79  3.000
 OMV  H522  C52  C17   107.26  3.000
 OMV  H521  C52  C17   113.73  3.000
 OMV  C55   C52  C17   104.69  3.000
 OMV  H532  C53  H531  106.95  3.000
 OMV  H532  C53  C54   113.21  3.000
 OMV  H531  C53  C54   110.70  3.000
 OMV  H532  C53  C17   112.81  3.000
 OMV  H531  C53  C17   108.00  3.000
 OMV  C54   C53  C17   105.12  3.000
 OMV  H542  C54  H541  106.65  3.000
 OMV  H542  C54  C55   110.69  3.000
 OMV  H541  C54  C55   112.04  3.000
 OMV  H542  C54  C53   110.81  3.000
 OMV  H541  C54  C53   111.04  3.000
 OMV  C55   C54  C53   105.69  3.000
 OMV  H551  C55  H552  106.62  3.000
 OMV  H551  C55  C54   112.32  3.000
 OMV  H552  C55  C54   110.87  3.000
 OMV  H551  C55  C52   111.44  3.000
 OMV  H552  C55  C52   110.39  3.000
 OMV  C54   C55  C52   105.27  3.000
 OMV  H561  C56  H563  107.79  3.000
 OMV  H561  C56  H562  107.25  3.000
 OMV  H563  C56  H562  107.34  3.000
 OMV  H561  C56  C51   112.06  3.000
 OMV  H563  C56  C51   111.86  3.000
 OMV  H562  C56  C51   110.31  3.000
 OMV  C04   N05  C01   112.52  3.000
 OMV  C04   N05  C10   128.06  3.000
 OMV  C01   N05  C10   119.17  3.000
 OMV  H081  N08  C09   118.60  3.000
 OMV  H081  N08  C06   119.43  3.000
 OMV  C09   N08  C06   119.47  3.000
 OMV  H131  N13  C14   117.29  3.000
 OMV  H131  N13  C11   116.74  3.000
 OMV  C14   N13  C11   119.02  3.000
 OMV  C23   N22  C21   117.39  3.000
 OMV  C26   N25  C24   118.95  3.000
 OMV  H351  N35  S37   116.09  3.000
 OMV  H351  N35  C34   118.48  3.000
 OMV  S37   N35  C34   124.38  3.000
 OMV  C14   O15  C17   121.91  3.000
 OMV  C03   O20  C21   119.33  3.000
 OMV  C32   O31  C28   118.45  3.000
 OMV  O39   S37  O38   118.65  3.000
 OMV  O39   S37  N35   108.14  3.000
 OMV  O38   S37  N35   109.22  3.000
 OMV  O39   S37  C40   109.92  3.000
 OMV  N35   S37  C40    98.48  3.000
 OMV  O38   S37  C40   110.51  3.000
 OMV  O16   C14  O15   125.98  3.000
 OMV  O16   C14  N13   123.32  3.000
 OMV  O15   C14  N13   110.69  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
 OMV  CONST_01  C24   N25  C26  C21     0.00   0.0  0
 OMV  CONST_02  C24   C23  N22  C21     0.00   0.0  0
 OMV  CONST_03  C27   C23  N22  C21   180.00   0.0  0
 OMV  CONST_04  C28   C29  C30  C24     0.00   0.0  0
 OMV  CONST_05  C28   C27  C23  C24     0.00   0.0  0
 OMV  CONST_06  C30   C24  N25  C26   180.00   0.0  0
 OMV  CONST_07  C23   C24  N25  C26     0.00   0.0  0
 OMV  CONST_08  C23   N22  C21  C26     0.00   0.0  0
 OMV  CONST_09  N22   C23  C27  C28   180.00   0.0  0
 OMV  CONST_10  C29   C30  C24  C23     0.00   0.0  0
 OMV  CONST_11  C29   C28  C27  C23     0.00   0.0  0
 OMV  CONST_12  N25   C24  C23  C27   180.00   0.0  0
 OMV  CONST_13  C30   C24  C23  C27     0.00   0.0  0
 OMV  CONST_14  C30   C29  C28  C27     0.00   0.0  0
 OMV  CONST_15  N25   C24  C30  C29   180.00   0.0  0
 OMV  CONST_16  N22   C23  C24  C30   180.00   0.0  0
 OMV  CONST_17  N25   C26  C21  N22     0.00   0.0  0
 OMV  CONST_18  N25   C24  C23  N22     0.00   0.0  0
 OMV  CONST_19  C09   N08  C06  C01   180.00   0.0  0
 OMV  CONST_20  C11   C10  N05  C01   180.00   0.0  0
 OMV  CONST_21  C11   C10  N05  C04     0.00   0.0  0
 OMV  CONST_22  C33   C26  N25  C24   180.00   0.0  0
 OMV  CONST_23  O20   C21  N22  C23   180.00   0.0  0
 OMV  CONST_24  O31   C28  C27  C23   180.00   0.0  0
 OMV  CONST_25  O31   C28  C29  C30   180.00   0.0  0
 OMV  CONST_26  N22   C21  C26  C33   180.00   0.0  0
 OMV  CONST_27  O20   C21  C26  N25   180.00   0.0  0
 OMV  CONST_28  O12   C10  N05  C01     0.00   0.0  0
 OMV  CONST_29  O12   C10  N05  C04   180.00   0.0  0
 OMV  CONST_30  O07   C06  N08  C09     0.00   0.0  0
 OMV  CONST_31  H291  C29  C30  C24   180.00   0.0  0
 OMV  CONST_32  H271  C27  C23  C24   180.00   0.0  0
 OMV  CONST_33  H301  C30  C29  C28   180.00   0.0  0
 OMV  CONST_34  H081  N08  C06  C01     0.00   0.0  0
 OMV  CONST_35  S37   N35  C34  C09   180.00   0.0  0
 OMV  CONST_36  H351  N35  C34  C09     0.00   0.0  0
 OMV  CONST_37  S37   N35  C34  O36     0.00   0.0  0
 OMV  Var_01    C47   C46  C45  C44    -3.60   0.0  0
 OMV  Var_02    C03   C04  N05  C10  -156.99  30.0  3
 OMV  Var_03    C55   C54  C53  C17   -22.38  30.0  1
 OMV  Var_04    C54   C55  C52  C17    27.92  30.0  1
 OMV  Var_05    C49   C09  N08  C06   133.11  30.0  1
 OMV  Var_06    C45   C44  C49  C09  -113.82  30.0  3
 OMV  Var_07    C46   C45  C44  C09   119.27  30.0  1
 OMV  Var_08    C50   C19  C18  C11  -168.92  30.0  1
 OMV  Var_09    C48   C50  C19  C18    95.81  30.0  1
 OMV  Var_10    C47   C48  C50  C19   -63.62  30.0  1
 OMV  Var_11    N08   C09  C49  C44  -104.20  30.0  3
 OMV  Var_12    C48   C47  C46  C45  -118.79  30.0  1
 OMV  Var_13    C50   C48  C47  C46  -177.61  30.0  1
 OMV  Var_14    C53   C54  C55  C52    -3.37  30.0  1
 OMV  Var_15    N22   C21  O20  C03    -4.02  30.0  2
 OMV  Var_16    S37   C40  C42  C41   106.57  30.0  1
 OMV  Var_17    H451  C45  C46  C47   178.92   0.0  0
 OMV  Var_18    H421  C42  C41  C40   109.60  30.0  1
 OMV  Var_19    O38   S37  C40  C41    38.32  30.0  2
 OMV  Var_20    O36   C34  C09  C44    29.17  30.0  3
 OMV  Var_21    H332  C33  C26  C21   178.30  30.0  2
 OMV  Var_22    H431  C43  C40  C41   -31.75  30.0  3
 OMV  Var_23    N13   C14  O15  C17  -165.25  30.0  3
 OMV  Var_24    O15   C14  N13  C11   164.90  30.0  1
 OMV  Var_25    C40   S37  N35  C34  -158.66  30.0  3
 OMV  Var_26    H562  C56  C51  C17  -176.38  30.0  3
 OMV  Var_27    H322  C32  O31  C28  -179.93  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
 OMV  chir_01  C17  C52  C53  C51  positiv
 OMV  chir_02  C01  C06  N05  C02  negativ
 OMV  chir_03  C03  O20  C02  C04  positiv
 OMV  chir_05  C11  N13  C10  C18  positiv
 OMV  chir_06  C09  C44  N08  C34  both
 OMV  chir_07  C40  C43  C42  C41  both
 OMV  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
 OMV  plan-1  N13   0.020
 OMV  plan-1  O15   0.020
 OMV  plan-1  O16   0.020
 OMV  plan-1  C14   0.020
 OMV  plan-2  C10   0.020
 OMV  plan-2  C01   0.020
 OMV  plan-2  C04   0.020
 OMV  plan-2  C11   0.020
 OMV  plan-2  N05   0.020
 OMV  plan-2  O12   0.020
 OMV  plan-3  C01   0.020
 OMV  plan-3  C06   0.020
 OMV  plan-3  C09   0.020
 OMV  plan-3  N08   0.020
 OMV  plan-3  O07   0.020
 OMV  plan-3  H081  0.020
 OMV  plan-4  C09   0.020
 OMV  plan-4  C34   0.020
 OMV  plan-4  N35   0.020
 OMV  plan-4  O36   0.020
 OMV  plan-4  S37   0.020
 OMV  plan-4  H351  0.020
 OMV  plan-5  C21   0.020
 OMV  plan-5  C24   0.020
 OMV  plan-5  C26   0.020
 OMV  plan-5  C28   0.020
 OMV  plan-5  C23   0.020
 OMV  plan-5  C27   0.020
 OMV  plan-5  C29   0.020
 OMV  plan-5  C30   0.020
 OMV  plan-5  C33   0.020
 OMV  plan-5  N22   0.020
 OMV  plan-5  N25   0.020
 OMV  plan-5  O20   0.020
 OMV  plan-5  O31   0.020
 OMV  plan-5  H271  0.020
 OMV  plan-5  H291  0.020
 OMV  plan-5  H301  0.020
 OMV  plan-6  C44   0.020
 OMV  plan-6  C45   0.020
 OMV  plan-6  C46   0.020
 OMV  plan-6  C47   0.020
 OMV  plan-6  H451  0.020
 OMV  plan-6  H461  0.020

