# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 04:42:49 2020
#   Inital geometry file: a 239 line input string
#   Ligand name: tert-butyl [(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)OC(C)(C)C)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
 9H4  9H4  'tert-butyl [(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  103  53  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9H4
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
 9H4  C10   C  CR6   0   0.465  -13.4661  -15.6747  16.0500
 9H4  C13   C  CH2   0  -0.517  -12.8432  -18.6456  16.6368
 9H4  C20   C  CH2   0  -0.496  -15.5396  -24.4934  16.0432
 9H4  C21   C  C1    0  -0.204  -14.4509  -25.3354  15.4558
 9H4  C22   C  CT    0   0.048  -12.1456  -22.6709  14.2630
 9H4  C24   C  C     0   0.555  -13.1196  -20.9426  15.6165
 9H4  C01   C  CH2   0  -0.281  -15.1008  -18.6111  17.3685
 9H4  C02   C  CH1   0  -0.171  -17.3207  -20.3327  16.3038
 9H4  C03   C  CH2   0  -0.469  -16.5584  -22.1625  17.9154
 9H4  C04   C  CH2   0  -0.425  -15.4788  -24.4763  17.5724
 9H4  C05   C  C1    0  -0.200  -13.4788  -24.9490  14.6270
 9H4  C06   C  CH1   0  -0.279  -13.3552  -23.5894  14.0677
 9H4  C07   C  CH2   0  -0.477  -12.4782  -23.2506  12.9159
 9H4  C08   C  CH3   0  -0.727  -15.1627  -15.0134  14.2703
 9H4  C09   C  CR6   0   0.140  -13.9055  -14.7546  15.0323
 9H4  C12   C  CH1   0  -0.036  -13.8939  -17.7063  17.2101
 9H4  C14   C  CH1   0  -0.170  -13.6445  -19.5155  15.6624
 9H4  C16   C  C     0   0.575  -15.9503  -20.2173  15.6307
 9H4  C18   C  CH2   0  -0.471  -17.5163  -21.7698  16.7928
 9H4  C19   C  CH2   0  -0.432  -16.5812  -23.6617  18.2491
 9H4  C32   C  CT    0  -0.287   -8.8826  -21.1159  17.5661
 9H4  C33   C  CH2   0  -0.478   -8.4899  -19.8121  16.9283
 9H4  C34   C  CH2   0  -0.459   -7.5572  -20.4866  17.8765
 9H4  C39   C  CT    0   0.193  -19.5747  -17.4866  13.0977
 9H4  C40   C  CH3   0  -0.659  -20.5048  -17.9578  11.9862
 9H4  C41   C  CH3   0  -0.690  -18.3091  -16.8939  12.4891
 9H4  C42   C  CH3   0  -0.669  -20.2988  -16.4882  13.9914
 9H4  C44   C  CR66  0   0.276  -11.6309  -14.4155  16.4647
 9H4  C45   C  CR16  0  -0.460  -10.4373  -14.2019  17.1774
 9H4  C46   C  CR6   0   0.389   -9.6781  -13.0829  16.9110
 9H4  C49   C  CR16  0  -0.336  -10.0968  -12.1561  15.9257
 9H4  C50   C  CR16  0  -0.296  -11.2534  -12.3623  15.2285
 9H4  C51   C  CR66  0   0.181  -12.0475  -13.4986  15.4810
 9H4  C53   C  CH3   0  -0.657   -9.9681  -21.1768  18.6099
 9H4  N15   N  NT    0  -0.467  -14.9827  -19.5100  16.2295
 9H4  N23   N  NH1   0  -0.694  -12.4593  -21.2997  14.4892
 9H4  N28   N  NC1   0  -0.841  -10.2163  -22.2443  15.6247
 9H4  N35   N  NH1   0  -0.663  -18.3536  -20.0050  15.3505
 9H4  N43   N  N     0  -0.467  -12.3801  -15.5160  16.7314
 9H4  N52   N  N     0  -0.400  -13.1923  -13.7005  14.7799
 9H4  O11   O  O2    0  -0.464  -14.2665  -16.7139  16.2542
 9H4  O17   O  O     0  -0.495  -15.7402  -20.8121  14.5801
 9H4  O25   O  O     0  -0.435  -13.2437  -21.6964  16.5609
 9H4  O27   O  O     0  -0.435  -10.5863  -24.3609  14.8959
 9H4  O30   O  OS    0  -0.641   -7.6669  -22.4679  15.6369
 9H4  O31   O  OS    0  -0.634   -9.0284  -23.7432  17.2972
 9H4  O37   O  O     0  -0.496  -17.8111  -17.8113  15.2972
 9H4  O38   O  O2    0  -0.502  -19.2893  -18.7097  13.8286
 9H4  O47   O  O2    0  -0.466   -8.5264  -12.7805  17.5287
 9H4  S29   S  S     0   1.420   -8.8207  -22.5387  16.5170
 9H4  H132  H  HCH2  0   0.276  -12.4452  -19.2462  17.4579
 9H4  H131  H  HCH2  0   0.290  -12.0113  -18.1344  16.1572
 9H4  H202  H  HCH2  0   0.242  -15.4867  -23.4724  15.6673
 9H4  H201  H  HCH2  0   0.224  -16.5117  -24.8942  15.7326
 9H4  H211  H  H     0   0.232  -14.4537  -26.3780  15.7632
 9H4  H012  H  HCH2  0   0.282  -16.0329  -18.0503  17.3447
 9H4  H011  H  HCH2  0   0.262  -15.0355  -19.1499  18.3168
 9H4  H021  H  HCH1  0   0.270  -17.4048  -19.6630  17.1614
 9H4  H031  H  HCH2  0   0.253  -15.5338  -21.8736  17.6669
 9H4  H032  H  HCH2  0   0.231  -16.8262  -21.5855  18.8047
 9H4  H041  H  HCH2  0   0.218  -15.5212  -25.5056  17.9420
 9H4  H042  H  HCH2  0   0.223  -14.5063  -24.0783  17.8754
 9H4  H051  H  H     0   0.238  -12.7517  -25.6848  14.3077
 9H4  H061  H  HCH1  0   0.296  -14.2623  -22.9987  14.1095
 9H4  H071  H  HCH2  0   0.281  -11.8048  -24.0101  12.5388
 9H4  H072  H  HCH2  0   0.285  -12.8493  -22.5639  12.1652
 9H4  H081  H  HCH3  0   0.251  -15.3299  -14.2144  13.5517
 9H4  H083  H  HCH3  0   0.254  -15.1103  -15.9620  13.7335
 9H4  H082  H  HCH3  0   0.256  -16.0269  -15.0796  14.9326
 9H4  H121  H  HCH1  0   0.287  -13.5910  -17.2418  18.1492
 9H4  H141  H  HCH1  0   0.288  -13.6513  -19.0743  14.6610
 9H4  H182  H  HCH2  0   0.254  -18.5459  -21.8675  17.1476
 9H4  H181  H  HCH2  0   0.241  -17.4163  -22.4485  15.9423
 9H4  H192  H  HCH2  0   0.216  -17.5607  -24.0837  17.9989
 9H4  H191  H  HCH2  0   0.231  -16.4717  -23.7888  19.3287
 9H4  H332  H  HCH2  0   0.290   -8.2180  -19.7931  15.8804
 9H4  H331  H  HCH2  0   0.286   -9.0412  -18.9425  17.2636
 9H4  H341  H  HCH2  0   0.287   -6.6548  -20.9251  17.4729
 9H4  H342  H  HCH2  0   0.289   -7.4547  -20.0938  18.8794
 9H4  H403  H  HCH3  0   0.237  -21.4009  -18.4329  12.3887
 9H4  H402  H  HCH3  0   0.230  -20.8201  -17.1052  11.3848
 9H4  H401  H  HCH3  0   0.237  -20.0066  -18.6683  11.3242
 9H4  H411  H  HCH3  0   0.264  -17.6666  -16.4276  13.2319
 9H4  H412  H  HCH3  0   0.235  -17.7332  -17.6550  11.9598
 9H4  H413  H  HCH3  0   0.234  -18.5881  -16.1309  11.7613
 9H4  H423  H  HCH3  0   0.245  -19.6694  -16.1219  14.7997
 9H4  H422  H  HCH3  0   0.234  -20.6086  -15.6283  13.3963
 9H4  H421  H  HCH3  0   0.234  -21.1980  -16.9311  14.4230
 9H4  H451  H  HCR6  0   0.282  -10.1529  -14.9364  17.9187
 9H4  H481  H  HCH3  0   0.264   -7.1080  -13.2421  18.8816
 9H4  H483  H  HCH3  0   0.232   -8.7357  -13.7636  19.3551
 9H4  H482  H  HCH3  0   0.232   -7.8397  -14.6608  18.1094
 9H4  H491  H  HCR6  0   0.271   -9.4861  -11.2834  15.7326
 9H4  H501  H  HCR6  0   0.267  -11.5751  -11.6557  14.4743
 9H4  H532  H  HCH3  0   0.259   -9.9593  -20.2513  19.1842
 9H4  H531  H  HCH3  0   0.250  -10.9590  -21.2830  18.1678
 9H4  H533  H  HCH3  0   0.264   -9.8097  -22.0013  19.3026
 9H4  H231  H  HNH1  0   0.413  -12.4361  -20.6633  13.7067
 9H4  H1    H  HNC1  0   0.442  -10.4271  -21.2699  15.4422
 9H4  H351  H  HNH1  0   0.397  -18.7657  -20.7613  14.8263
 9H4  C26   C  C     0   0.621  -10.9277  -23.2017  14.9445
 9H4  C36   C  C     0   0.762  -18.4345  -18.7501  14.8470
 9H4  C48   C  CH3   0  -0.439   -8.0398  -13.6672  18.5182

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
 9H4  C40  C39   single    1.524  0.020  1.524
 9H4  C41  C39   single    1.524  0.020  1.524
 9H4  C07  C06   single    1.487  0.020  1.487
 9H4  C07  C22   single    1.504  0.020  1.504
 9H4  C08  C09   single    1.493  0.020  1.493
 9H4  C39  O38   single    1.453  0.020  1.453
 9H4  C39  C42   single    1.523  0.020  1.523
 9H4  O38  C36   single    1.330  0.020  1.330
 9H4  N52  C09   aromatic  1.297  0.020  1.297
 9H4  N52  C51   aromatic  1.358  0.020  1.358
 9H4  C06  C22   single    1.531  0.020  1.531
 9H4  C06  C05   single    1.475  0.020  1.475
 9H4  C09  C10   aromatic  1.441  0.020  1.441
 9H4  C22  N23   single    1.425  0.020  1.425
 9H4  C22  C26   single    1.493  0.020  1.493
 9H4  N23  C24   single    1.354  0.020  1.354
 9H4  C05  C21   double    1.335  0.020  1.335
 9H4  C50  C51   aromatic  1.409  0.020  1.409
 9H4  C50  C49   aromatic  1.366  0.020  1.366
 9H4  O27  C26   double    1.209  0.020  1.209
 9H4  O17  C16   double    1.225  0.020  1.225
 9H4  C36  N35   single    1.354  0.020  1.354
 9H4  C36  O37   double    1.213  0.020  1.213
 9H4  C51  C44   aromatic  1.408  0.020  1.408
 9H4  C26  N28   single    1.373  0.020  1.373
 9H4  N35  C02   single    1.443  0.020  1.443
 9H4  C21  C20   single    1.497  0.020  1.497
 9H4  O30  S29   double    1.453  0.020  1.453
 9H4  C10  O11   single    1.328  0.020  1.328
 9H4  C10  N43   aromatic  1.292  0.020  1.292
 9H4  C16  N15   single    1.340  0.020  1.340
 9H4  C16  C02   single    1.531  0.020  1.531
 9H4  C49  C46   aromatic  1.416  0.020  1.416
 9H4  C24  C14   single    1.521  0.020  1.521
 9H4  C24  O25   double    1.215  0.020  1.215
 9H4  C14  N15   single    1.453  0.020  1.453
 9H4  C14  C13   single    1.532  0.020  1.532
 9H4  N28  S29   single    1.682  0.020  1.682
 9H4  O11  C12   single    1.427  0.020  1.427
 9H4  C20  C04   single    1.530  0.020  1.530
 9H4  N15  C01   single    1.456  0.020  1.456
 9H4  C44  N43   aromatic  1.358  0.020  1.358
 9H4  C44  C45   aromatic  1.407  0.020  1.407
 9H4  C02  C18   single    1.531  0.020  1.531
 9H4  S29  O31   double    1.450  0.020  1.450
 9H4  S29  C32   single    1.769  0.020  1.769
 9H4  C18  C03   single    1.527  0.020  1.527
 9H4  C13  C12   single    1.521  0.020  1.521
 9H4  C46  C45   aromatic  1.378  0.020  1.378
 9H4  C46  O47   single    1.341  0.020  1.341
 9H4  C12  C01   single    1.517  0.020  1.517
 9H4  C33  C32   single    1.504  0.020  1.504
 9H4  C33  C34   single    1.491  0.020  1.491
 9H4  C04  C19   single    1.529  0.020  1.529
 9H4  C32  C34   single    1.500  0.020  1.500
 9H4  C32  C53   single    1.507  0.020  1.507
 9H4  C03  C19   single    1.536  0.020  1.536
 9H4  O47  C48   single    1.415  0.020  1.415
 9H4  C13  H132  single    0.970  0.020  1.090
 9H4  C13  H131  single    0.970  0.020  1.090
 9H4  C20  H202  single    0.970  0.020  1.090
 9H4  C20  H201  single    0.970  0.020  1.090
 9H4  C21  H211  single    0.930  0.020  1.080
 9H4  C01  H012  single    0.970  0.020  1.090
 9H4  C01  H011  single    0.970  0.020  1.090
 9H4  C02  H021  single    0.970  0.020  1.090
 9H4  C03  H031  single    0.970  0.020  1.090
 9H4  C03  H032  single    0.970  0.020  1.090
 9H4  C04  H041  single    0.970  0.020  1.090
 9H4  C04  H042  single    0.970  0.020  1.090
 9H4  C05  H051  single    0.930  0.020  1.080
 9H4  C06  H061  single    0.970  0.020  1.090
 9H4  C07  H071  single    0.970  0.020  1.090
 9H4  C07  H072  single    0.970  0.020  1.090
 9H4  C08  H081  single    0.970  0.020  1.090
 9H4  C08  H083  single    0.970  0.020  1.090
 9H4  C08  H082  single    0.970  0.020  1.090
 9H4  C12  H121  single    0.970  0.020  1.090
 9H4  C14  H141  single    0.970  0.020  1.090
 9H4  C18  H182  single    0.970  0.020  1.090
 9H4  C18  H181  single    0.970  0.020  1.090
 9H4  C19  H192  single    0.970  0.020  1.090
 9H4  C19  H191  single    0.970  0.020  1.090
 9H4  C33  H332  single    0.970  0.020  1.090
 9H4  C33  H331  single    0.970  0.020  1.090
 9H4  C34  H341  single    0.970  0.020  1.090
 9H4  C34  H342  single    0.970  0.020  1.090
 9H4  C40  H403  single    0.970  0.020  1.090
 9H4  C40  H402  single    0.970  0.020  1.090
 9H4  C40  H401  single    0.970  0.020  1.090
 9H4  C41  H411  single    0.970  0.020  1.090
 9H4  C41  H412  single    0.970  0.020  1.090
 9H4  C41  H413  single    0.970  0.020  1.090
 9H4  C42  H423  single    0.970  0.020  1.090
 9H4  C42  H422  single    0.970  0.020  1.090
 9H4  C42  H421  single    0.970  0.020  1.090
 9H4  C45  H451  single    0.930  0.020  1.080
 9H4  C48  H481  single    0.970  0.020  1.090
 9H4  C48  H483  single    0.970  0.020  1.090
 9H4  C48  H482  single    0.970  0.020  1.090
 9H4  C49  H491  single    0.930  0.020  1.080
 9H4  C50  H501  single    0.930  0.020  1.080
 9H4  C53  H532  single    0.970  0.020  1.090
 9H4  C53  H531  single    0.970  0.020  1.090
 9H4  C53  H533  single    0.970  0.020  1.090
 9H4  N23  H231  single    0.860  0.020  1.020
 9H4  N28  H1    single    0.860  0.020  1.020
 9H4  N35  H351  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 9H4  O11   C10  N43   121.46  3.000
 9H4  N43   C10  C09   123.40  3.000
 9H4  O11   C10  C09   115.13  3.000
 9H4  H131  C13  H132  108.13  3.000
 9H4  H131  C13  C14   112.72  3.000
 9H4  H132  C13  C14   110.88  3.000
 9H4  H131  C13  C12   113.83  3.000
 9H4  H132  C13  C12   107.93  3.000
 9H4  C14   C13  C12   103.24  3.000
 9H4  H201  C20  H202  106.73  3.000
 9H4  H201  C20  C04   108.81  3.000
 9H4  H202  C20  C04   109.42  3.000
 9H4  H201  C20  C21   109.16  3.000
 9H4  H202  C20  C21   110.89  3.000
 9H4  C04   C20  C21   111.69  3.000
 9H4  H211  C21  C05   117.08  3.000
 9H4  H211  C21  C20   115.26  3.000
 9H4  C05   C21  C20   127.65  3.000
 9H4  N23   C22  C07   117.68  3.000
 9H4  N23   C22  C06   115.06  3.000
 9H4  C07   C22  C06    58.65  3.000
 9H4  N23   C22  C26   116.70  3.000
 9H4  C06   C22  C26   119.30  3.000
 9H4  C07   C22  C26   116.89  3.000
 9H4  O25   C24  N23   122.23  3.000
 9H4  O25   C24  C14   121.57  3.000
 9H4  N23   C24  C14   116.14  3.000
 9H4  H011  C01  H012  108.93  3.000
 9H4  H011  C01  N15   111.70  3.000
 9H4  H012  C01  N15   111.75  3.000
 9H4  H011  C01  C12   109.71  3.000
 9H4  H012  C01  C12   111.84  3.000
 9H4  N15   C01  C12   102.83  3.000
 9H4  H021  C02  N35   108.94  3.000
 9H4  H021  C02  C18   108.37  3.000
 9H4  N35   C02  C18   109.44  3.000
 9H4  H021  C02  C16   111.60  3.000
 9H4  C18   C02  C16   109.01  3.000
 9H4  N35   C02  C16   109.45  3.000
 9H4  H032  C03  H031  105.96  3.000
 9H4  H032  C03  C19   109.56  3.000
 9H4  H031  C03  C19   108.73  3.000
 9H4  H032  C03  C18   107.97  3.000
 9H4  H031  C03  C18   110.66  3.000
 9H4  C19   C03  C18   113.67  3.000
 9H4  H042  C04  H041  106.45  3.000
 9H4  H042  C04  C19   108.95  3.000
 9H4  H041  C04  C19   108.89  3.000
 9H4  H042  C04  C20   108.43  3.000
 9H4  H041  C04  C20   108.99  3.000
 9H4  C19   C04  C20   114.81  3.000
 9H4  H051  C05  C06   117.27  3.000
 9H4  H051  C05  C21   118.40  3.000
 9H4  C06   C05  C21   124.28  3.000
 9H4  H061  C06  C07   113.56  3.000
 9H4  H061  C06  C05   114.69  3.000
 9H4  C07   C06  C05   123.58  3.000
 9H4  H061  C06  C22   109.24  3.000
 9H4  C05   C06  C22   124.79  3.000
 9H4  C07   C06  C22    59.75  3.000
 9H4  H072  C07  H071  114.62  3.000
 9H4  H072  C07  C06   118.64  3.000
 9H4  H071  C07  C06   118.47  3.000
 9H4  H072  C07  C22   116.89  3.000
 9H4  H071  C07  C22   116.41  3.000
 9H4  C06   C07  C22    61.60  3.000
 9H4  H082  C08  H083  106.50  3.000
 9H4  H082  C08  H081  108.90  3.000
 9H4  H083  C08  H081  108.72  3.000
 9H4  H082  C08  C09   111.59  3.000
 9H4  H083  C08  C09   111.19  3.000
 9H4  H081  C08  C09   109.84  3.000
 9H4  N52   C09  C08   120.30  3.000
 9H4  N52   C09  C10   119.25  3.000
 9H4  C08   C09  C10   120.45  3.000
 9H4  H121  C12  O11   110.67  3.000
 9H4  H121  C12  C01   112.66  3.000
 9H4  O11   C12  C01   106.08  3.000
 9H4  H121  C12  C13   113.31  3.000
 9H4  C01   C12  C13   102.74  3.000
 9H4  O11   C12  C13   110.92  3.000
 9H4  H141  C14  N15   110.48  3.000
 9H4  H141  C14  C24   110.66  3.000
 9H4  N15   C14  C24   109.45  3.000
 9H4  H141  C14  C13   110.87  3.000
 9H4  N15   C14  C13   103.37  3.000
 9H4  C24   C14  C13   111.80  3.000
 9H4  O17   C16  N15   121.04  3.000
 9H4  N15   C16  C02   119.32  3.000
 9H4  O17   C16  C02   119.59  3.000
 9H4  H181  C18  H182  106.46  3.000
 9H4  H181  C18  C03   110.79  3.000
 9H4  H182  C18  C03   109.22  3.000
 9H4  H181  C18  C02   108.83  3.000
 9H4  H182  C18  C02   107.94  3.000
 9H4  C03   C18  C02   113.34  3.000
 9H4  H191  C19  H192  105.69  3.000
 9H4  H191  C19  C04   107.64  3.000
 9H4  H192  C19  C04   109.78  3.000
 9H4  H191  C19  C03   109.07  3.000
 9H4  H192  C19  C03   109.86  3.000
 9H4  C04   C19  C03   114.41  3.000
 9H4  S29   C32  C53   113.80  3.000
 9H4  C53   C32  C34   120.67  3.000
 9H4  S29   C32  C34   115.43  3.000
 9H4  C53   C32  C33   121.12  3.000
 9H4  C34   C32  C33    59.54  3.000
 9H4  S29   C32  C33   115.90  3.000
 9H4  H331  C33  H332  114.42  3.000
 9H4  H331  C33  C34   119.00  3.000
 9H4  H332  C33  C34   117.78  3.000
 9H4  H331  C33  C32   115.60  3.000
 9H4  H332  C33  C32   119.43  3.000
 9H4  C34   C33  C32    60.10  3.000
 9H4  H342  C34  H341  114.46  3.000
 9H4  H342  C34  C33   118.97  3.000
 9H4  H341  C34  C33   117.91  3.000
 9H4  H342  C34  C32   115.33  3.000
 9H4  H341  C34  C32   119.34  3.000
 9H4  C33   C34  C32    60.36  3.000
 9H4  O38   C39  C42   110.49  3.000
 9H4  C42   C39  C41   111.97  3.000
 9H4  O38   C39  C41   111.41  3.000
 9H4  C42   C39  C40   109.90  3.000
 9H4  O38   C39  C40   103.09  3.000
 9H4  C41   C39  C40   109.62  3.000
 9H4  H401  C40  H402  107.85  3.000
 9H4  H401  C40  H403  108.37  3.000
 9H4  H402  C40  H403  107.85  3.000
 9H4  H401  C40  C39   111.41  3.000
 9H4  H402  C40  C39   109.70  3.000
 9H4  H403  C40  C39   111.52  3.000
 9H4  H413  C41  H412  107.41  3.000
 9H4  H413  C41  H411  107.88  3.000
 9H4  H412  C41  H411  108.58  3.000
 9H4  H413  C41  C39   109.03  3.000
 9H4  H412  C41  C39   111.13  3.000
 9H4  H411  C41  C39   112.62  3.000
 9H4  H421  C42  H422  107.56  3.000
 9H4  H421  C42  H423  108.63  3.000
 9H4  H422  C42  H423  107.72  3.000
 9H4  H421  C42  C39   110.96  3.000
 9H4  H422  C42  C39   109.37  3.000
 9H4  H423  C42  C39   112.43  3.000
 9H4  N43   C44  C51   120.13  3.000
 9H4  N43   C44  C45   119.46  3.000
 9H4  C51   C44  C45   120.41  3.000
 9H4  H451  C45  C46   122.61  3.000
 9H4  H451  C45  C44   117.86  3.000
 9H4  C46   C45  C44   119.53  3.000
 9H4  O47   C46  C49   115.26  3.000
 9H4  O47   C46  C45   124.54  3.000
 9H4  C49   C46  C45   120.20  3.000
 9H4  H491  C49  C50   120.55  3.000
 9H4  H491  C49  C46   119.01  3.000
 9H4  C50   C49  C46   120.44  3.000
 9H4  H501  C50  C51   118.94  3.000
 9H4  H501  C50  C49   120.58  3.000
 9H4  C51   C50  C49   120.49  3.000
 9H4  N52   C51  C50   120.17  3.000
 9H4  C50   C51  C44   118.93  3.000
 9H4  N52   C51  C44   120.90  3.000
 9H4  H533  C53  H531  108.46  3.000
 9H4  H533  C53  H532  107.87  3.000
 9H4  H531  C53  H532  107.70  3.000
 9H4  H533  C53  C32   111.50  3.000
 9H4  H531  C53  C32   112.18  3.000
 9H4  H532  C53  C32   108.97  3.000
 9H4  C16   N15  C14   119.25  3.000
 9H4  C14   N15  C01   112.47  3.000
 9H4  C16   N15  C01   128.10  3.000
 9H4  H231  N23  C24   119.37  3.000
 9H4  H231  N23  C22   118.61  3.000
 9H4  C24   N23  C22   119.55  3.000
 9H4  H1    N28  S29   115.87  3.000
 9H4  H1    N28  C26   118.25  3.000
 9H4  S29   N28  C26   124.79  3.000
 9H4  H351  N35  C36   118.51  3.000
 9H4  H351  N35  C02   117.75  3.000
 9H4  C36   N35  C02   119.91  3.000
 9H4  C44   N43  C10   117.38  3.000
 9H4  C51   N52  C09   118.94  3.000
 9H4  C12   O11  C10   119.33  3.000
 9H4  C39   O38  C36   122.47  3.000
 9H4  C48   O47  C46   118.43  3.000
 9H4  O31   S29  O30   118.70  3.000
 9H4  O31   S29  N28   108.17  3.000
 9H4  O30   S29  N28   109.20  3.000
 9H4  O31   S29  C32   110.12  3.000
 9H4  N28   S29  C32    98.32  3.000
 9H4  O30   S29  C32   110.36  3.000
 9H4  O27   C26  N28   122.81  3.000
 9H4  N28   C26  C22   113.63  3.000
 9H4  O27   C26  C22   123.55  3.000
 9H4  O38   C36  O37   126.20  3.000
 9H4  O37   C36  N35   123.24  3.000
 9H4  O38   C36  N35   110.55  3.000
 9H4  H482  C48  H483  108.84  3.000
 9H4  H482  C48  H481  108.89  3.000
 9H4  H483  C48  H481  108.93  3.000
 9H4  H482  C48  O47   111.79  3.000
 9H4  H483  C48  O47   111.83  3.000
 9H4  H481  C48  O47   106.48  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
 9H4  CONST_01  C51   N52  C09  C10     0.00   0.0  0
 9H4  CONST_02  C51   C44  N43  C10     0.00   0.0  0
 9H4  CONST_03  C45   C44  N43  C10   180.00   0.0  0
 9H4  CONST_04  C50   C51  N52  C09   180.00   0.0  0
 9H4  CONST_05  C44   C51  N52  C09     0.00   0.0  0
 9H4  CONST_06  C44   N43  C10  C09     0.00   0.0  0
 9H4  CONST_07  C49   C50  C51  C44     0.00   0.0  0
 9H4  CONST_08  C49   C46  C45  C44     0.00   0.0  0
 9H4  CONST_09  N52   C51  C44  C45   180.00   0.0  0
 9H4  CONST_10  C50   C51  C44  C45     0.00   0.0  0
 9H4  CONST_11  C50   C49  C46  C45     0.00   0.0  0
 9H4  CONST_12  C51   C50  C49  C46     0.00   0.0  0
 9H4  CONST_13  C51   C44  C45  C46     0.00   0.0  0
 9H4  CONST_14  N43   C44  C45  C46   180.00   0.0  0
 9H4  CONST_15  N52   C51  C50  C49   180.00   0.0  0
 9H4  CONST_16  N43   C44  C51  C50   180.00   0.0  0
 9H4  CONST_17  N52   C09  C10  N43     0.00   0.0  0
 9H4  CONST_18  N52   C51  C44  N43     0.00   0.0  0
 9H4  CONST_19  C14   C24  N23  C22   180.00   0.0  0
 9H4  CONST_20  C02   C16  N15  C01     0.00   0.0  0
 9H4  CONST_21  C14   N15  C16  C02   180.00   0.0  0
 9H4  CONST_22  C51   N52  C09  C08   180.00   0.0  0
 9H4  CONST_23  N43   C10  C09  C08   180.00   0.0  0
 9H4  CONST_24  O11   C10  N43  C44   180.00   0.0  0
 9H4  CONST_25  O47   C46  C45  C44   180.00   0.0  0
 9H4  CONST_26  O47   C46  C49  C50   180.00   0.0  0
 9H4  CONST_27  O11   C10  C09  N52   180.00   0.0  0
 9H4  CONST_28  O25   C24  N23  C22     0.00   0.0  0
 9H4  CONST_29  O17   C16  N15  C01   180.00   0.0  0
 9H4  CONST_30  O17   C16  N15  C14     0.00   0.0  0
 9H4  CONST_31  H501  C50  C51  C44   180.00   0.0  0
 9H4  CONST_32  H491  C49  C46  C45   180.00   0.0  0
 9H4  CONST_33  H451  C45  C46  C49   180.00   0.0  0
 9H4  CONST_34  H231  N23  C24  C14     0.00   0.0  0
 9H4  CONST_35  S29   N28  C26  C22   180.00   0.0  0
 9H4  CONST_36  H1    N28  C26  C22     0.00   0.0  0
 9H4  CONST_37  S29   N28  C26  O27     0.00   0.0  0
 9H4  Var_01    C06   C05  C21  C20    -3.82   0.0  0
 9H4  Var_02    C03   C19  C04  C20   -62.71  30.0  1
 9H4  Var_03    C07   C06  C05  C21  -165.07  30.0  1
 9H4  Var_04    C19   C04  C20  C21  -178.64  30.0  1
 9H4  Var_05    C05   C06  C07  C22  -113.93  30.0  3
 9H4  Var_06    C07   C22  N23  C24   131.49  30.0  1
 9H4  Var_07    C19   C03  C18  C02  -170.20  30.0  1
 9H4  Var_08    C05   C21  C20  C04  -119.52  30.0  1
 9H4  Var_09    C18   C03  C19  C04    96.76  30.0  1
 9H4  Var_10    C16   N15  C01  C12  -156.93  30.0  3
 9H4  Var_11    N43   C10  O11  C12    -2.52  30.0  2
 9H4  Var_12    S29   C32  C34  C33   106.35  30.0  1
 9H4  Var_13    H211  C21  C05  C06   177.41   0.0  0
 9H4  Var_14    H341  C34  C33  C32   109.67  30.0  1
 9H4  Var_15    O27   C26  C22  C06    30.32  30.0  3
 9H4  Var_16    O30   S29  C32  C33    38.66  30.0  2
 9H4  Var_17    C49   C46  O47  C48  -179.49  30.0  2
 9H4  Var_18    H081  C08  C09  C10   179.91  30.0  2
 9H4  Var_19    H532  C53  C32  C33   -32.44  30.0  3
 9H4  Var_20    C32   S29  N28  C26  -158.09  30.0  3
 9H4  Var_21    O38   C36  N35  C02   169.25  30.0  1
 9H4  Var_22    H481  C48  O47  C46   179.74  30.0  3
 9H4  Var_23    C40   C39  O38  C36   175.84  30.0  3
 9H4  Var_24    N35   C36  O38  C39   179.92  30.0  3
 9H4  Var_25    H411  C41  C39  C40   172.70  30.0  3
 9H4  Var_26    H423  C42  C39  C40  -179.84  30.0  3
 9H4  Var_27    H403  C40  C39  C41   177.21  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
 9H4  chir_02  C02  N35  C16  C18  positiv
 9H4  chir_04  C12  O11  C13  C01  positiv
 9H4  chir_05  C14  N15  C24  C13  positiv
 9H4  chir_06  C22  C06  N23  C26  both
 9H4  chir_07  C06  C05  C22  C07  both
 9H4  chir_08  C32  C33  C34  C53  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
 9H4  plan-1  N35   0.020
 9H4  plan-1  O37   0.020
 9H4  plan-1  O38   0.020
 9H4  plan-1  C36   0.020
 9H4  plan-2  C22   0.020
 9H4  plan-2  C24   0.020
 9H4  plan-2  C14   0.020
 9H4  plan-2  N23   0.020
 9H4  plan-2  O25   0.020
 9H4  plan-2  H231  0.020
 9H4  plan-3  C01   0.020
 9H4  plan-3  C02   0.020
 9H4  plan-3  C14   0.020
 9H4  plan-3  C16   0.020
 9H4  plan-3  N15   0.020
 9H4  plan-3  O17   0.020
 9H4  plan-4  C10   0.020
 9H4  plan-4  C08   0.020
 9H4  plan-4  C09   0.020
 9H4  plan-4  C44   0.020
 9H4  plan-4  C45   0.020
 9H4  plan-4  C46   0.020
 9H4  plan-4  C49   0.020
 9H4  plan-4  C50   0.020
 9H4  plan-4  C51   0.020
 9H4  plan-4  N43   0.020
 9H4  plan-4  N52   0.020
 9H4  plan-4  O11   0.020
 9H4  plan-4  O47   0.020
 9H4  plan-4  H451  0.020
 9H4  plan-4  H491  0.020
 9H4  plan-4  H501  0.020
 9H4  plan-5  C22   0.020
 9H4  plan-5  N28   0.020
 9H4  plan-5  O27   0.020
 9H4  plan-5  S29   0.020
 9H4  plan-5  H1    0.020
 9H4  plan-5  C26   0.020
 9H4  plan-6  C20   0.020
 9H4  plan-6  C21   0.020
 9H4  plan-6  C05   0.020
 9H4  plan-6  C06   0.020
 9H4  plan-6  H211  0.020
 9H4  plan-6  H051  0.020

