# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 07:23:44 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c3nc4ccccc4nc3O[C@@H]5C[C@H]([N@](C5)C1=O)C(=O)N[C@@]6(C[C@H]6C(F)F)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
 O31  O31  (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide  ligand  104  58  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O31
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
 O31  C13   C  CH1   0  -0.364  11.1590  13.5678   1.9270
 O31  C20   C  CR15  0  -0.173   6.6840  12.9801   1.7739
 O31  C21   C  CH2   0  -0.522   5.9390  11.6385   1.7621
 O31  C22   C  CR15  0  -0.049   4.5328  12.0438   1.3578
 O31  C01   C  CH3   0  -0.653   7.8631   8.2341   0.6265
 O31  C02   C  CT    0  -0.288   8.3727   7.9232   2.0103
 O31  C03   C  CH2   0  -0.459   7.9780   6.6517   2.7025
 O31  C04   C  CH2   0  -0.467   7.4614   7.9565   3.2055
 O31  C09   C  C     0   0.623  10.7817  11.0251   2.4264
 O31  C11   C  CT    0   0.055  10.3330  12.4551   2.5419
 O31  C12   C  CH2   0  -0.462  11.1843  13.3601   3.3942
 O31  C14   C  CH1   0   0.545  12.3608  13.4017   1.0382
 O31  C18   C  C     0   0.549   8.1605  12.7747   1.4721
 O31  C23   C  CH2   0  -0.290   4.7834  13.0872   0.2885
 O31  C25   C  C     0   0.579   6.4152  14.9991   0.4723
 O31  C27   C  CH1   0  -0.164   5.7101  15.7594  -0.6537
 O31  C29   C  C     0   0.761   4.0948  17.2064   0.4428
 O31  C32   C  CH1   0  -0.019   2.6829  18.8013   1.4869
 O31  C33   C  CH2   0  -0.460   2.4830  20.3015   1.3817
 O31  C34   C  CH2   0  -0.454   3.4994  20.8788   2.3645
 O31  C35   C  CH2   0  -0.475   3.5139  19.8707   3.5265
 O31  C36   C  CH1   0   0.028   2.8980  18.5613   2.9957
 O31  C38   C  CH2   0  -0.236   1.1572  17.0327   3.5279
 O31  C39   C  C1    0  -0.212   1.8875  16.0928   4.4388
 O31  C40   C  C1    0  -0.399   2.6321  15.0946   3.9801
 O31  C41   C  CT    0   0.763   3.3967  14.1505   4.8472
 O31  C42   C  CR6   0  -0.033   3.0379  12.6879   4.6476
 O31  C44   C  CR66  0   0.207   2.1886  10.7500   5.4921
 O31  C45   C  CR16  0  -0.298   1.5459  10.0600   6.5372
 O31  C46   C  CR16  0  -0.257   1.3107   8.7154   6.4175
 O31  C47   C  CR16  0  -0.246   1.7125   8.0234   5.2579
 O31  C48   C  CR16  0  -0.302   2.3400   8.6767   4.2280
 O31  C49   C  CR66  0   0.258   2.5829  10.0589   4.3264
 O31  C51   C  CR6   0   0.517   3.3804  11.9889   3.4386
 O31  C55   C  CT    0  -0.120   6.5781  15.8737  -1.9369
 O31  C56   C  CH3   0  -0.663   6.9136  14.4623  -2.4235
 O31  C57   C  CH3   0  -0.647   7.8776  16.6553  -1.7340
 O31  C58   C  CH3   0  -0.634   5.7405  16.5713  -3.0125
 O31  F15   F  F     0  -0.345  12.1434  12.4620   0.0767
 O31  F16   F  F     0  -0.337  13.4808  13.0345   1.7130
 O31  F53   F  F     0  -0.341   4.7383  14.2899   4.5999
 O31  F54   F  F     0  -0.319   3.2335  14.4535   6.1538
 O31  N08   N  NC1   0  -0.847   9.7582  10.1184   2.3689
 O31  N17   N  NH1   0  -0.702   8.9286  12.6794   2.5859
 O31  N24   N  NR5   0  -0.483   6.0055  13.7454   0.7449
 O31  N28   N  NH1   0  -0.664   5.2835  17.0491  -0.1701
 O31  N43   N  N     0  -0.377   2.4515  12.0737   5.6199
 O31  N50   N  N     0  -0.453   3.1822  10.7203   3.3065
 O31  O06   O  OS    0  -0.636  10.5159   7.9863   3.5781
 O31  O07   O  OS    0  -0.633  10.8420   8.1882   1.1099
 O31  O10   O  O     0  -0.431  11.9425  10.6896   2.4058
 O31  O19   O  O     0  -0.440   8.5986  12.6230   0.3505
 O31  O26   O  O     0  -0.479   7.3341  15.5094   1.0978
 O31  O30   O  O     0  -0.506   3.3014  16.3075   0.6459
 O31  O31   O  O2    0  -0.491   3.8869  18.4829   0.7752
 O31  O37   O  O2    0  -0.494   1.6594  18.3499   3.6427
 O31  O52   O  O2    0  -0.481   3.8981  12.7138   2.4544
 O31  S05   S  S     0   1.417  10.0379   8.4513   2.2881
 O31  H131  H  HCH1  0   0.315  10.5349  14.3875   1.5885
 O31  H201  H  HCR5  0   0.290   6.5734  13.4671   2.7476
 O31  H212  H  HCH2  0   0.293   5.9945  11.1124   2.7145
 O31  H211  H  HCH2  0   0.290   6.3444  10.9790   0.9919
 O31  H221  H  HCR5  0   0.298   3.9184  11.2182   1.0007
 O31  H012  H  HCH3  0   0.258   6.8212   7.9243   0.5522
 O31  H013  H  HCH3  0   0.254   7.9058   9.3004   0.4044
 O31  H011  H  HCH3  0   0.262   8.4269   7.6981  -0.1347
 O31  H031  H  HCH2  0   0.287   7.3156   6.0071   2.1399
 O31  H032  H  HCH2  0   0.286   8.7061   6.1282   3.3073
 O31  H042  H  HCH2  0   0.286   7.8431   8.3190   4.1517
 O31  H041  H  HCH2  0   0.287   6.4340   8.2315   3.0026
 O31  H122  H  HCH2  0   0.292  12.0636  12.9156   3.8401
 O31  H121  H  HCH2  0   0.295  10.6652  14.0720   4.0228
 O31  H141  H  HCH1  0   0.211  12.5785  14.3454   0.5352
 O31  H231  H  HCH2  0   0.284   3.9526  13.7841   0.1954
 O31  H232  H  HCH2  0   0.270   4.9279  12.5909  -0.6737
 O31  H271  H  HCH1  0   0.280   4.8140  15.2231  -0.9635
 O31  H321  H  HCH1  0   0.266   1.8471  18.2321   1.0763
 O31  H332  H  HCH2  0   0.250   2.5808  20.6750   0.3616
 O31  H331  H  HCH2  0   0.241   1.4664  20.5237   1.7146
 O31  H342  H  HCH2  0   0.232   4.4827  20.9429   1.8962
 O31  H341  H  HCH2  0   0.239   3.2371  21.8845   2.6923
 O31  H352  H  HCH2  0   0.243   2.9121  20.2281   4.3633
 O31  H351  H  HCH2  0   0.246   4.5206  19.7069   3.9101
 O31  H361  H  HCH1  0   0.246   3.5664  17.7088   3.1661
 O31  H382  H  HCH2  0   0.248   0.1046  17.0813   3.8159
 O31  H381  H  HCH2  0   0.230   1.1982  16.6667   2.4964
 O31  H391  H  H     0   0.270   1.7918  16.2818   5.5027
 O31  H401  H  H     0   0.299   2.7225  14.9322   2.9123
 O31  H451  H  HCR6  0   0.271   1.2505  10.6094   7.4217
 O31  H461  H  HCR6  0   0.268   0.8167   8.1779   7.2156
 O31  H471  H  HCR6  0   0.270   1.5212   6.9611   5.1817
 O31  H481  H  HCR6  0   0.269   2.6499   8.1518   3.3337
 O31  H563  H  HCH3  0   0.243   7.5481  13.9179  -1.7238
 O31  H562  H  HCH3  0   0.230   6.0095  13.8725  -2.5905
 O31  H561  H  HCH3  0   0.237   7.4484  14.5171  -3.3730
 O31  H571  H  HCH3  0   0.238   8.5530  16.1657  -1.0356
 O31  H573  H  HCH3  0   0.231   8.3956  16.7382  -2.6910
 O31  H572  H  HCH3  0   0.223   7.7092  17.6751  -1.3812
 O31  H583  H  HCH3  0   0.231   5.4997  17.6006  -2.7455
 O31  H582  H  HCH3  0   0.232   6.2954  16.5970  -3.9518
 O31  H581  H  HCH3  0   0.227   4.8033  16.0412  -3.1966
 O31  H081  H  HNC1  0   0.457   8.8182  10.4059   2.6135
 O31  H171  H  HNH1  0   0.420   8.5108  12.8659   3.4866
 O31  H281  H  HNH1  0   0.404   5.9171  17.8320  -0.2110

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
 O31  C58  C55   single    1.531  0.020  1.531
 O31  C56  C55   single    1.530  0.020  1.530
 O31  C55  C57   single    1.530  0.020  1.530
 O31  C55  C27   single    1.553  0.020  1.553
 O31  C27  N28   single    1.442  0.020  1.442
 O31  C27  C25   single    1.531  0.020  1.531
 O31  N28  C29   single    1.347  0.020  1.347
 O31  F15  C14   single    1.362  0.020  1.362
 O31  C23  N24   single    1.461  0.020  1.461
 O31  C23  C22   single    1.515  0.020  1.515
 O31  C29  O30   double    1.216  0.020  1.216
 O31  C29  O31   single    1.335  0.020  1.335
 O31  C14  F16   single    1.358  0.020  1.358
 O31  C14  C13   single    1.504  0.020  1.504
 O31  C25  N24   single    1.347  0.020  1.347
 O31  C25  O26   double    1.223  0.020  1.223
 O31  O19  C18   double    1.214  0.020  1.214
 O31  O07  S05   double    1.450  0.020  1.450
 O31  C01  C02   single    1.507  0.020  1.507
 O31  O31  C32   single    1.434  0.020  1.434
 O31  N24  C20   single    1.451  0.020  1.451
 O31  C22  C21   single    1.518  0.020  1.518
 O31  C22  O52   single    1.433  0.020  1.433
 O31  C32  C33   single    1.517  0.020  1.517
 O31  C32  C36   single    1.543  0.020  1.543
 O31  C13  C11   single    1.516  0.020  1.516
 O31  C13  C12   single    1.482  0.020  1.482
 O31  C33  C34   single    1.527  0.020  1.527
 O31  C18  C20   single    1.521  0.020  1.521
 O31  C18  N17   single    1.356  0.020  1.356
 O31  C02  S05   single    1.769  0.020  1.769
 O31  C02  C03   single    1.501  0.020  1.501
 O31  C02  C04   single    1.503  0.020  1.503
 O31  C21  C20   single    1.535  0.020  1.535
 O31  S05  N08   single    1.692  0.020  1.692
 O31  S05  O06   double    1.452  0.020  1.452
 O31  O10  C09   double    1.209  0.020  1.209
 O31  C03  C04   single    1.491  0.020  1.491
 O31  C09  N08   single    1.369  0.020  1.369
 O31  C09  C11   single    1.503  0.020  1.503
 O31  O52  C51   single    1.327  0.020  1.327
 O31  C11  N17   single    1.423  0.020  1.423
 O31  C11  C12   single    1.507  0.020  1.507
 O31  C36  O37   single    1.413  0.020  1.413
 O31  C36  C35   single    1.541  0.020  1.541
 O31  C38  O37   single    1.414  0.020  1.414
 O31  C38  C39   single    1.499  0.020  1.499
 O31  C34  C35   single    1.538  0.020  1.538
 O31  N50  C51   single    1.291  0.020  1.291
 O31  N50  C49   aromatic  1.355  0.020  1.355
 O31  C51  C42   aromatic  1.438  0.020  1.438
 O31  C40  C39   double    1.327  0.020  1.327
 O31  C40  C41   single    1.493  0.020  1.493
 O31  C48  C49   aromatic  1.407  0.020  1.407
 O31  C48  C47   aromatic  1.372  0.020  1.372
 O31  C49  C44   aromatic  1.411  0.020  1.411
 O31  C42  C41   single    1.519  0.020  1.519
 O31  C42  N43   single    1.291  0.020  1.291
 O31  F53  C41   single    1.371  0.020  1.371
 O31  C41  F54   single    1.351  0.020  1.351
 O31  C47  C46   aromatic  1.409  0.020  1.409
 O31  C44  N43   aromatic  1.356  0.020  1.356
 O31  C44  C45   aromatic  1.408  0.020  1.408
 O31  C46  C45   aromatic  1.370  0.020  1.370
 O31  C13  H131  single    0.970  0.020  1.090
 O31  C20  H201  single    0.970  0.020  1.090
 O31  C21  H212  single    0.970  0.020  1.090
 O31  C21  H211  single    0.970  0.020  1.090
 O31  C22  H221  single    0.970  0.020  1.090
 O31  C01  H012  single    0.970  0.020  1.090
 O31  C01  H013  single    0.970  0.020  1.090
 O31  C01  H011  single    0.970  0.020  1.090
 O31  C03  H031  single    0.970  0.020  1.090
 O31  C03  H032  single    0.970  0.020  1.090
 O31  C04  H042  single    0.970  0.020  1.090
 O31  C04  H041  single    0.970  0.020  1.090
 O31  C12  H122  single    0.970  0.020  1.090
 O31  C12  H121  single    0.970  0.020  1.090
 O31  C14  H141  single    0.970  0.020  1.090
 O31  C23  H231  single    0.970  0.020  1.090
 O31  C23  H232  single    0.970  0.020  1.090
 O31  C27  H271  single    0.970  0.020  1.090
 O31  C32  H321  single    0.970  0.020  1.090
 O31  C33  H332  single    0.970  0.020  1.090
 O31  C33  H331  single    0.970  0.020  1.090
 O31  C34  H342  single    0.970  0.020  1.090
 O31  C34  H341  single    0.970  0.020  1.090
 O31  C35  H352  single    0.970  0.020  1.090
 O31  C35  H351  single    0.970  0.020  1.090
 O31  C36  H361  single    0.970  0.020  1.090
 O31  C38  H382  single    0.970  0.020  1.090
 O31  C38  H381  single    0.970  0.020  1.090
 O31  C39  H391  single    0.930  0.020  1.080
 O31  C40  H401  single    0.930  0.020  1.080
 O31  C45  H451  single    0.930  0.020  1.080
 O31  C46  H461  single    0.930  0.020  1.080
 O31  C47  H471  single    0.930  0.020  1.080
 O31  C48  H481  single    0.930  0.020  1.080
 O31  C56  H563  single    0.970  0.020  1.090
 O31  C56  H562  single    0.970  0.020  1.090
 O31  C56  H561  single    0.970  0.020  1.090
 O31  C57  H571  single    0.970  0.020  1.090
 O31  C57  H573  single    0.970  0.020  1.090
 O31  C57  H572  single    0.970  0.020  1.090
 O31  C58  H583  single    0.970  0.020  1.090
 O31  C58  H582  single    0.970  0.020  1.090
 O31  C58  H581  single    0.970  0.020  1.090
 O31  N08  H081  single    0.860  0.020  1.020
 O31  N17  H171  single    0.860  0.020  1.020
 O31  N28  H281  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
 O31  H131  C13  C14   111.03  3.000
 O31  H131  C13  C12   115.13  3.000
 O31  C14   C13  C12   123.78  3.000
 O31  H131  C13  C11   111.58  3.000
 O31  C12   C13  C11    60.32  3.000
 O31  C14   C13  C11   126.45  3.000
 O31  H201  C20  N24   110.43  3.000
 O31  H201  C20  C18   109.55  3.000
 O31  N24   C20  C18   112.61  3.000
 O31  H201  C20  C21   110.30  3.000
 O31  C18   C20  C21   110.59  3.000
 O31  N24   C20  C21   103.22  3.000
 O31  H211  C21  H212  107.82  3.000
 O31  H211  C21  C22   108.50  3.000
 O31  H212  C21  C22   114.14  3.000
 O31  H211  C21  C20   110.68  3.000
 O31  H212  C21  C20   112.99  3.000
 O31  C22   C21  C20   102.61  3.000
 O31  H221  C22  O52   110.81  3.000
 O31  H221  C22  C23   112.58  3.000
 O31  O52   C22  C23   106.94  3.000
 O31  H221  C22  C21   114.04  3.000
 O31  O52   C22  C21   109.34  3.000
 O31  C23   C22  C21   102.63  3.000
 O31  H011  C01  H013  108.60  3.000
 O31  H011  C01  H012  107.92  3.000
 O31  H013  C01  H012  107.56  3.000
 O31  H011  C01  C02   111.43  3.000
 O31  H013  C01  C02   112.06  3.000
 O31  H012  C01  C02   109.10  3.000
 O31  S05   C02  C04   116.05  3.000
 O31  C04   C02  C03    59.51  3.000
 O31  S05   C02  C03   115.35  3.000
 O31  C04   C02  C01   121.36  3.000
 O31  C03   C02  C01   120.62  3.000
 O31  S05   C02  C01   113.64  3.000
 O31  H032  C03  H031  114.49  3.000
 O31  H032  C03  C04   117.92  3.000
 O31  H031  C03  C04   118.99  3.000
 O31  H032  C03  C02   119.40  3.000
 O31  H031  C03  C02   115.21  3.000
 O31  C04   C03  C02    60.34  3.000
 O31  H041  C04  H042  114.40  3.000
 O31  H041  C04  C03   119.20  3.000
 O31  H042  C04  C03   117.76  3.000
 O31  H041  C04  C02   115.59  3.000
 O31  H042  C04  C02   119.24  3.000
 O31  C03   C04  C02    60.16  3.000
 O31  O10   C09  N08   122.26  3.000
 O31  N08   C09  C11   114.22  3.000
 O31  O10   C09  C11   123.51  3.000
 O31  N17   C11  C12   116.46  3.000
 O31  C12   C11  C09   116.50  3.000
 O31  N17   C11  C09   116.55  3.000
 O31  C12   C11  C13    58.72  3.000
 O31  N17   C11  C13   115.76  3.000
 O31  C09   C11  C13   120.29  3.000
 O31  H121  C12  H122  114.89  3.000
 O31  H121  C12  C11   116.91  3.000
 O31  H122  C12  C11   116.47  3.000
 O31  H121  C12  C13   118.34  3.000
 O31  H122  C12  C13   118.66  3.000
 O31  C11   C12  C13    60.96  3.000
 O31  H141  C14  F16   107.36  3.000
 O31  H141  C14  F15   107.65  3.000
 O31  F16   C14  F15   107.21  3.000
 O31  H141  C14  C13   109.65  3.000
 O31  F16   C14  C13   113.28  3.000
 O31  F15   C14  C13   111.46  3.000
 O31  O19   C18  N17   123.07  3.000
 O31  N17   C18  C20   113.35  3.000
 O31  O19   C18  C20   123.41  3.000
 O31  H232  C23  H231  108.45  3.000
 O31  H232  C23  N24   111.67  3.000
 O31  H231  C23  N24   112.13  3.000
 O31  H232  C23  C22   109.32  3.000
 O31  H231  C23  C22   112.03  3.000
 O31  N24   C23  C22   103.19  3.000
 O31  O26   C25  N24   120.89  3.000
 O31  O26   C25  C27   121.00  3.000
 O31  N24   C25  C27   118.10  3.000
 O31  H271  C27  N28   107.00  3.000
 O31  H271  C27  C55   105.13  3.000
 O31  N28   C27  C55   112.12  3.000
 O31  H271  C27  C25   110.10  3.000
 O31  N28   C27  C25   109.50  3.000
 O31  C55   C27  C25   112.75  3.000
 O31  O31   C29  O30   124.29  3.000
 O31  O31   C29  N28   111.25  3.000
 O31  O30   C29  N28   124.45  3.000
 O31  H321  C32  O31   109.90  3.000
 O31  H321  C32  C36   113.18  3.000
 O31  O31   C32  C36   109.49  3.000
 O31  H321  C32  C33   112.88  3.000
 O31  C36   C32  C33   103.88  3.000
 O31  O31   C32  C33   107.20  3.000
 O31  H331  C33  H332  107.39  3.000
 O31  H331  C33  C34   110.26  3.000
 O31  H332  C33  C34   114.38  3.000
 O31  H331  C33  C32   107.61  3.000
 O31  H332  C33  C32   113.06  3.000
 O31  C34   C33  C32   103.98  3.000
 O31  H341  C34  H342  106.96  3.000
 O31  H341  C34  C35   112.33  3.000
 O31  H342  C34  C35   110.75  3.000
 O31  H341  C34  C33   112.47  3.000
 O31  H342  C34  C33   110.23  3.000
 O31  C35   C34  C33   104.16  3.000
 O31  H351  C35  H352  106.79  3.000
 O31  H351  C35  C36   111.27  3.000
 O31  H352  C35  C36   108.79  3.000
 O31  H351  C35  C34   111.90  3.000
 O31  H352  C35  C34   111.06  3.000
 O31  C36   C35  C34   107.03  3.000
 O31  H361  C36  O37   110.29  3.000
 O31  H361  C36  C35   111.31  3.000
 O31  O37   C36  C35   108.64  3.000
 O31  H361  C36  C32   110.97  3.000
 O31  C35   C36  C32   105.09  3.000
 O31  O37   C36  C32   110.41  3.000
 O31  H381  C38  H382  107.41  3.000
 O31  H381  C38  O37   111.98  3.000
 O31  H382  C38  O37   106.22  3.000
 O31  H381  C38  C39   110.15  3.000
 O31  H382  C38  C39   109.71  3.000
 O31  O37   C38  C39   111.20  3.000
 O31  H391  C39  C40   121.30  3.000
 O31  H391  C39  C38   116.34  3.000
 O31  C40   C39  C38   122.34  3.000
 O31  H401  C40  C41   115.77  3.000
 O31  H401  C40  C39   120.01  3.000
 O31  C41   C40  C39   124.22  3.000
 O31  F54   C41  F53   105.65  3.000
 O31  F54   C41  C42   108.33  3.000
 O31  F53   C41  C42   107.78  3.000
 O31  F54   C41  C40   110.98  3.000
 O31  F53   C41  C40   109.40  3.000
 O31  C42   C41  C40   114.31  3.000
 O31  N43   C42  C51   120.67  3.000
 O31  N43   C42  C41   117.80  3.000
 O31  C51   C42  C41   121.48  3.000
 O31  N43   C44  C49   120.12  3.000
 O31  N43   C44  C45   119.82  3.000
 O31  C49   C44  C45   120.05  3.000
 O31  H451  C45  C46   121.50  3.000
 O31  H451  C45  C44   118.86  3.000
 O31  C46   C45  C44   119.64  3.000
 O31  H461  C46  C47   119.57  3.000
 O31  H461  C46  C45   120.10  3.000
 O31  C47   C46  C45   120.33  3.000
 O31  H471  C47  C48   119.71  3.000
 O31  H471  C47  C46   119.32  3.000
 O31  C48   C47  C46   120.96  3.000
 O31  H481  C48  C49   119.01  3.000
 O31  H481  C48  C47   121.36  3.000
 O31  C49   C48  C47   119.63  3.000
 O31  N50   C49  C48   120.21  3.000
 O31  C48   C49  C44   119.38  3.000
 O31  N50   C49  C44   120.40  3.000
 O31  O52   C51  N50   121.38  3.000
 O31  N50   C51  C42   121.82  3.000
 O31  O52   C51  C42   116.79  3.000
 O31  C58   C55  C57   108.97  3.000
 O31  C57   C55  C56   109.10  3.000
 O31  C58   C55  C56   108.46  3.000
 O31  C57   C55  C27   113.75  3.000
 O31  C56   C55  C27   108.50  3.000
 O31  C58   C55  C27   107.94  3.000
 O31  H561  C56  H562  107.45  3.000
 O31  H561  C56  H563  107.36  3.000
 O31  H562  C56  H563  108.08  3.000
 O31  H561  C56  C55   109.74  3.000
 O31  H562  C56  C55   111.42  3.000
 O31  H563  C56  C55   112.58  3.000
 O31  H572  C57  H573  106.59  3.000
 O31  H572  C57  H571  107.97  3.000
 O31  H573  C57  H571  107.60  3.000
 O31  H572  C57  C55   112.89  3.000
 O31  H573  C57  C55   109.01  3.000
 O31  H571  C57  C55   112.49  3.000
 O31  H581  C58  H582  107.62  3.000
 O31  H581  C58  H583  108.06  3.000
 O31  H582  C58  H583  107.50  3.000
 O31  H581  C58  C55   111.51  3.000
 O31  H582  C58  C55   109.71  3.000
 O31  H583  C58  C55   112.26  3.000
 O31  H081  N08  S05   116.39  3.000
 O31  H081  N08  C09   119.73  3.000
 O31  S05   N08  C09   122.08  3.000
 O31  H171  N17  C18   119.01  3.000
 O31  H171  N17  C11   117.70  3.000
 O31  C18   N17  C11   123.00  3.000
 O31  C25   N24  C23   127.63  3.000
 O31  C25   N24  C20   119.49  3.000
 O31  C23   N24  C20   112.03  3.000
 O31  H281  N28  C29   118.86  3.000
 O31  H281  N28  C27   119.68  3.000
 O31  C29   N28  C27   121.21  3.000
 O31  C44   N43  C42   118.80  3.000
 O31  C51   N50  C49   118.07  3.000
 O31  C32   O31  C29   117.80  3.000
 O31  C38   O37  C36   114.42  3.000
 O31  C51   O52  C22   118.99  3.000
 O31  O07   S05  O06   118.75  3.000
 O31  O06   S05  N08   109.11  3.000
 O31  O07   S05  N08   108.00  3.000
 O31  O06   S05  C02   110.72  3.000
 O31  N08   S05  C02    98.39  3.000
 O31  O07   S05  C02   109.89  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
 O31  CONST_01  C49   N50  C51  C42     0.00   0.0  0
 O31  CONST_02  C49   C44  N43  C42     0.00   0.0  0
 O31  CONST_03  C45   C44  N43  C42   180.00   0.0  0
 O31  CONST_04  C51   N50  C49  C44     0.00   0.0  0
 O31  CONST_05  C47   C48  C49  C44     0.00   0.0  0
 O31  CONST_06  C51   C42  N43  C44     0.00   0.0  0
 O31  CONST_07  C47   C46  C45  C44     0.00   0.0  0
 O31  CONST_08  N50   C49  C44  C45   180.00   0.0  0
 O31  CONST_09  C48   C49  C44  C45     0.00   0.0  0
 O31  CONST_10  C48   C47  C46  C45     0.00   0.0  0
 O31  CONST_11  C49   C48  C47  C46     0.00   0.0  0
 O31  CONST_12  C49   C44  C45  C46     0.00   0.0  0
 O31  CONST_13  N43   C44  C45  C46   180.00   0.0  0
 O31  CONST_14  N50   C49  C48  C47   180.00   0.0  0
 O31  CONST_15  C51   N50  C49  C48   180.00   0.0  0
 O31  CONST_16  N43   C44  C49  C48   180.00   0.0  0
 O31  CONST_17  N50   C51  C42  N43     0.00   0.0  0
 O31  CONST_18  N50   C49  C44  N43     0.00   0.0  0
 O31  CONST_19  C27   C25  N24  C20   180.00   0.0  0
 O31  CONST_20  C27   C25  N24  C23     0.00   0.0  0
 O31  CONST_21  O26   C25  N24  C20     0.00   0.0  0
 O31  CONST_22  O26   C25  N24  C23   180.00   0.0  0
 O31  CONST_23  H481  C48  C49  C44   180.00   0.0  0
 O31  CONST_24  H461  C46  C45  C44   180.00   0.0  0
 O31  CONST_25  H471  C47  C46  C45   180.00   0.0  0
 O31  CONST_26  H451  C45  C46  C47   180.00   0.0  0
 O31  CONST_27  C11   N17  C18  C20   180.00   0.0  0
 O31  CONST_28  S05   N08  C09  C11   180.00   0.0  0
 O31  CONST_29  O19   C18  N17  C11     0.00   0.0  0
 O31  CONST_30  H171  N17  C18  C20     0.00   0.0  0
 O31  CONST_31  H081  N08  C09  C11     0.00   0.0  0
 O31  CONST_32  S05   N08  C09  O10     0.00   0.0  0
 O31  Var_01    C41   C40  C39  C38   178.81   0.0  0
 O31  Var_02    C22   C23  N24  C20    14.91  30.0  1
 O31  Var_03    N50   C51  O52  C22   -14.76  30.0  1
 O31  Var_04    O31   C29  N28  C27  -178.30  30.0  1
 O31  Var_05    N28   C29  O31  C32  -177.51  30.0  1
 O31  Var_06    C35   C34  C33  C32   -36.06  30.0  1
 O31  Var_07    C36   C35  C34  C33    18.27  30.0  1
 O31  Var_08    C39   C38  O37  C36    76.06  30.0  1
 O31  Var_09    C42   C41  C40  C39   122.56  30.0  1
 O31  Var_10    O37   C38  C39  C40  -115.23  30.0  1
 O31  Var_11    C51   C42  C41  C40    69.36  30.0  1
 O31  Var_12    C09   C11  C12  C13   110.89  30.0  1
 O31  Var_13    C04   C03  C02  C01  -110.69  30.0  1
 O31  Var_14    C14   C13  C12  C11  -116.20  30.0  1
 O31  Var_15    H391  C39  C40  C41     0.00   0.0  0
 O31  Var_16    H042  C04  C03  C02  -109.54  30.0  1
 O31  Var_17    O10   C09  C11  C13    32.82  30.0  2
 O31  Var_18    C18   N17  C11  C13    65.54  30.0  3
 O31  Var_19    O07   S05  C02  C03   105.09  30.0  3
 O31  Var_20    F15   C14  C13  C11    45.54  30.0  2
 O31  Var_21    H012  C01  C02  C03    39.46  30.0  3
 O31  Var_22    C09   N08  S05  C02  -172.39  30.0  3
 O31  Var_23    H583  C58  C55  C27    64.95  30.0  3
 O31  Var_24    H563  C56  C55  C27   -65.47  30.0  3
 O31  Var_25    H571  C57  C55  C27    64.02  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
 O31  chir_02  C20  N24  C18  C21  positiv
 O31  chir_03  C22  O52  C23  C21  negativ
 O31  chir_06  C27  C55  N28  C25  positiv
 O31  chir_07  C32  O31  C36  C33  negativ
 O31  chir_08  C36  O37  C32  C35  negativ
 O31  chir_09  C13  C14  C11  C12  both
 O31  chir_10  C02  C04  C03  C01  both
 O31  chir_11  C11  C13  C09  C12  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
 O31  plan-1  C38   0.020
 O31  plan-1  C39   0.020
 O31  plan-1  C40   0.020
 O31  plan-1  C41   0.020
 O31  plan-1  H391  0.020
 O31  plan-1  H401  0.020
 O31  plan-2  C09   0.020
 O31  plan-2  C11   0.020
 O31  plan-2  N08   0.020
 O31  plan-2  O10   0.020
 O31  plan-2  S05   0.020
 O31  plan-2  H081  0.020
 O31  plan-3  C41   0.020
 O31  plan-3  C42   0.020
 O31  plan-3  C44   0.020
 O31  plan-3  C45   0.020
 O31  plan-3  C46   0.020
 O31  plan-3  C47   0.020
 O31  plan-3  C48   0.020
 O31  plan-3  C49   0.020
 O31  plan-3  C51   0.020
 O31  plan-3  N43   0.020
 O31  plan-3  N50   0.020
 O31  plan-3  O52   0.020
 O31  plan-3  H451  0.020
 O31  plan-3  H461  0.020
 O31  plan-3  H471  0.020
 O31  plan-3  H481  0.020
 O31  plan-4  C20   0.020
 O31  plan-4  C23   0.020
 O31  plan-4  C25   0.020
 O31  plan-4  C27   0.020
 O31  plan-4  N24   0.020
 O31  plan-4  O26   0.020
 O31  plan-5  C20   0.020
 O31  plan-5  C11   0.020
 O31  plan-5  C18   0.020
 O31  plan-5  N17   0.020
 O31  plan-5  O19   0.020
 O31  plan-5  H171  0.020
 O31  plan-6  C29   0.020
 O31  plan-6  N28   0.020
 O31  plan-6  O30   0.020
 O31  plan-6  O31   0.020

