# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 06:36:53 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N4CSC(C)(C)[C@H]4C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
#
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
 O33  O33  (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide  peptide  99  54  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O33
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
 O33  C30   C  CR16  0  -0.079  -6.6504   4.3821   1.8213
 O33  C31   C  CR16  0  -0.355  -6.3439   3.1387   1.3417
 O33  C28   C  CR66  0   0.082  -6.9676   2.6892   0.1586
 O33  C27   C  CR66  0   0.009  -7.8858   3.5563  -0.4726
 O33  C29   C  CR16  0  -0.094  -8.1117   4.8156   0.1317
 O33  C23   C  CR6   0   0.378  -6.7146   1.4160  -0.4271
 O33  C24   C  CR16  0  -0.384  -7.3547   1.0546  -1.5860
 O33  C25   C  CR16  0  -0.247  -8.2711   1.9377  -2.1982
 O33  C26   C  CR16  0  -0.330  -8.5396   3.1642  -1.6625
 O33  C21   C  CH2   0  -0.315  -5.4294  -0.5624  -0.3216
 O33  C1    C  C     0   0.536  -4.3990  -1.1759   0.6118
 O33  N5    N  N     0  -0.403  -7.5271   5.2202   1.2264
 O33  O6    O  O2    0  -0.456  -5.8287   0.6572   0.2388
 O33  O5    O  O     0  -0.461  -4.2167  -0.7685   1.7415
 O33  N1    N  NH1   0  -0.628  -3.7573  -2.2271   0.0677
 O33  C2    C  CH1   0  -0.241  -2.7469  -2.9887   0.7640
 O33  C20   C  CH2   0  -0.545  -2.9665  -4.4840   0.5905
 O33  S2    S  S2    0  -0.028  -4.6271  -4.9278   1.1715
 O33  C22   C  CH3   0  -0.765  -4.4436  -6.7242   1.2018
 O33  C3    C  C     0   0.602  -1.3717  -2.5998   0.2169
 O33  O3    O  O     0  -0.479  -1.0576  -2.8752  -0.9292
 O33  C6    C  C     0   0.533   3.1651  -1.5776   1.2234
 O33  N2    N  NH1   0  -0.634  -0.5837  -1.9480   1.0835
 O33  O2    O  O     0  -0.479   3.7772  -0.7578   1.8953
 O33  C5    C  CH1   0  -0.070   1.7785  -2.0244   1.6731
 O33  C8    C  CR6   0   0.145  -0.3031   0.6690  -0.1977
 O33  C7    C  CH2   0  -0.550   0.6904   0.1198   0.7850
 O33  C11   C  CR16  0  -0.273  -2.1606   1.6162  -2.0635
 O33  C4    C  CH1   0  -0.106   0.7131  -1.4138   0.7417
 O33  O1    O  OH1   0  -0.662   1.5687  -1.6566   3.0020
 O33  C9    C  CR16  0  -0.306  -1.5896   1.0206   0.1976
 O33  C13   C  CR16  0  -0.300   0.0405   0.7953  -1.5424
 O33  C10   C  CR16  0  -0.247  -2.5119   1.4945  -0.7264
 O33  C12   C  CR16  0  -0.242  -0.8787   1.2643  -2.4698
 O33  C17   C  C     0   0.581   4.8428  -0.0498  -0.6661
 O33  N3    N  NT    0  -0.465   3.6516  -2.0538   0.0647
 O33  O4    O  O     0  -0.472   3.8144   0.4754  -1.0547
 O33  C16   C  CH1   0  -0.108   4.9319  -1.5525  -0.3993
 O33  C15   C  CT    0  -0.284   5.3321  -2.3428  -1.6727
 O33  C14   C  CH2   0  -0.430   3.1262  -3.1868  -0.6731
 O33  C18   C  CH3   0  -0.629   4.7656  -1.7704  -2.9686
 O33  C19   C  CH3   0  -0.641   6.8427  -2.4936  -1.7799
 O33  S1    S  S2    0   0.059   4.5928  -3.9913  -1.3504
 O33  N4    N  NH1   0  -0.638   6.0031   0.5987  -0.4916
 O33  O7    O  OH1   0  -0.670   8.4897   1.5658  -0.5688
 O33  C32   C  CR15  0  -0.141   6.1669   2.0075  -0.7217
 O33  C33   C  CR56  0   0.107   6.0482   2.8830   0.5021
 O33  C37   C  CR16  0  -0.331   5.2153   2.7447   1.5982
 O33  C38   C  CR16  0  -0.262   5.2753   3.7065   2.6032
 O33  C36   C  CR15  0   0.009   7.5628   2.3685  -1.2623
 O33  C34   C  CR56  0   0.104   6.9280   3.9542   0.3939
 O33  C40   C  CR16  0  -0.337   6.9862   4.9126   1.3923
 O33  C39   C  CR16  0  -0.256   6.1521   4.7812   2.4995
 O33  C35   C  CH2   0  -0.520   7.7061   3.8522  -0.8891
 O33  H30   H  HCR6  0   0.264  -6.1814   4.7482   2.7266
 O33  H31   H  HCR6  0   0.270  -5.6337   2.5172   1.8684
 O33  H29   H  HCR6  0   0.267  -8.8143   5.4989  -0.3376
 O33  H24   H  HCR6  0   0.293  -7.1762   0.0930  -2.0479
 O33  H25   H  HCR6  0   0.268  -8.7609   1.6217  -3.1095
 O33  H26   H  HCR6  0   0.259  -9.2427   3.8383  -2.1343
 O33  H211  H  HCH2  0   0.260  -5.0015  -0.4223  -1.3214
 O33  H212  H  HCH2  0   0.283  -6.2735  -1.2565  -0.4223
 O33  HN1   H  HNH1  0   0.410  -3.9238  -2.4558  -0.9014
 O33  H2    H  HCH1  0   0.290  -2.8234  -2.7405   1.8232
 O33  H201  H  HCH2  0   0.276  -2.8471  -4.7770  -0.4541
 O33  H202  H  HCH2  0   0.287  -2.2238  -5.0240   1.1810
 O33  H221  H  HCH3  0   0.264  -4.2186  -7.1146   0.2102
 O33  H222  H  HCH3  0   0.264  -3.6621  -7.0285   1.8966
 O33  H223  H  HCH3  0   0.276  -5.3906  -7.1451   1.5338
 O33  HN2   H  HNH1  0   0.402  -0.9453  -1.7374   2.0014
 O33  H5    H  HCH1  0   0.275   1.6914  -3.1144   1.6107
 O33  H71   H  HCH2  0   0.258   0.4495   0.4573   1.7958
 O33  H72   H  HCH2  0   0.279   1.6847   0.5000   0.5443
 O33  H11   H  HCR6  0   0.251  -2.8780   1.9872  -2.7845
 O33  H4    H  HCH1  0   0.282   0.9180  -1.7275  -0.2828
 O33  HO1   H  HOH1  0   0.451   2.1818  -0.9352   3.2030
 O33  H9    H  HCR6  0   0.242  -1.8775   0.9272   1.2378
 O33  H13   H  HCR6  0   0.248   1.0423   0.5278  -1.8610
 O33  H10   H  HCR6  0   0.253  -3.5036   1.7754  -0.3966
 O33  H12   H  HCR6  0   0.251  -0.5947   1.3593  -3.5103
 O33  H16   H  HCH1  0   0.293   5.6890  -1.7464   0.3675
 O33  H141  H  HCH2  0   0.287   2.4546  -2.8765  -1.4751
 O33  H142  H  HCH2  0   0.308   2.6020  -3.8918  -0.0317
 O33  H181  H  HCH3  0   0.242   5.2107  -0.7994  -3.1928
 O33  H182  H  HCH3  0   0.251   5.0062  -2.4401  -3.7932
 O33  H183  H  HCH3  0   0.251   3.6847  -1.6412  -2.9399
 O33  H191  H  HCH3  0   0.251   7.2766  -2.9005  -0.8665
 O33  H192  H  HCH3  0   0.257   7.1037  -3.1536  -2.6074
 O33  H193  H  HCH3  0   0.243   7.3095  -1.5278  -1.9810
 O33  HN4   H  HNH1  0   0.402   6.7764   0.1173  -0.0588
 O33  HO7   H  HOH1  0   0.461   9.3609   1.6975  -0.9543
 O33  H32   H  HCR5  0   0.285   5.4228   2.3178  -1.4604
 O33  H37   H  HCR6  0   0.258   4.5402   1.9015   1.6847
 O33  H38   H  HCR6  0   0.253   4.6390   3.6153   3.4742
 O33  H36   H  HCR5  0   0.237   7.6252   2.2061  -2.3432
 O33  H40   H  HCR6  0   0.249   7.6745   5.7462   1.3227
 O33  H39   H  HCR6  0   0.253   6.1922   5.5179   3.2915
 O33  H351  H  HCH2  0   0.256   7.2512   4.4768  -1.6647
 O33  H352  H  HCH2  0   0.262   8.7493   4.1622  -0.8017

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
 O33  C1   O5    double    1.215  0.020  1.215
 O33  C1   N1    single    1.346  0.020  1.346
 O33  C1   C21   single    1.520  0.020  1.520
 O33  C2   C20   single    1.521  0.020  1.521
 O33  C2   C3    single    1.530  0.020  1.530
 O33  C2   N1    single    1.444  0.020  1.444
 O33  C2   H2    single    0.970  0.020  1.090
 O33  C3   O3    double    1.220  0.020  1.220
 O33  C3   N2    single    1.340  0.020  1.340
 O33  C4   C5    single    1.541  0.020  1.541
 O33  C4   N2    single    1.444  0.020  1.444
 O33  C4   C7    single    1.534  0.020  1.534
 O33  C4   H4    single    0.970  0.020  1.090
 O33  C5   O1    single    1.395  0.020  1.395
 O33  C5   C6    single    1.525  0.020  1.525
 O33  C5   H5    single    0.970  0.020  1.090
 O33  C6   N3    single    1.344  0.020  1.344
 O33  C6   O2    double    1.224  0.020  1.224
 O33  C7   C8    single    1.502  0.020  1.502
 O33  C7   H71   single    0.970  0.020  1.090
 O33  C7   H72   single    0.970  0.020  1.090
 O33  C8   C9    aromatic  1.391  0.020  1.391
 O33  C8   C13   aromatic  1.394  0.020  1.394
 O33  C9   C10   aromatic  1.389  0.020  1.389
 O33  C9   H9    single    0.930  0.020  1.080
 O33  C11  C10   aromatic  1.388  0.020  1.388
 O33  C11  C12   aromatic  1.390  0.020  1.390
 O33  C11  H11   single    0.930  0.020  1.080
 O33  C12  C13   aromatic  1.387  0.020  1.387
 O33  C12  H12   single    0.930  0.020  1.080
 O33  C14  S1    single    1.805  0.020  1.805
 O33  C14  N3    single    1.451  0.020  1.451
 O33  C14  H141  single    0.970  0.020  1.090
 O33  C14  H142  single    0.970  0.020  1.090
 O33  C16  C15   single    1.551  0.020  1.551
 O33  C16  N3    single    1.451  0.020  1.451
 O33  C16  C17   single    1.529  0.020  1.529
 O33  C16  H16   single    0.970  0.020  1.090
 O33  C18  C15   single    1.526  0.020  1.526
 O33  C18  H181  single    0.970  0.020  1.090
 O33  C18  H182  single    0.970  0.020  1.090
 O33  C18  H183  single    0.970  0.020  1.090
 O33  C19  C15   single    1.522  0.020  1.522
 O33  C19  H191  single    0.970  0.020  1.090
 O33  C19  H192  single    0.970  0.020  1.090
 O33  C19  H193  single    0.970  0.020  1.090
 O33  C20  S2    single    1.814  0.020  1.814
 O33  C20  H201  single    0.970  0.020  1.090
 O33  C20  H202  single    0.970  0.020  1.090
 O33  C21  O6    single    1.400  0.020  1.400
 O33  C21  H211  single    0.970  0.020  1.090
 O33  C21  H212  single    0.970  0.020  1.090
 O33  C22  S2    single    1.806  0.020  1.806
 O33  C22  H221  single    0.970  0.020  1.090
 O33  C22  H222  single    0.970  0.020  1.090
 O33  C22  H223  single    0.970  0.020  1.090
 O33  C27  C28   aromatic  1.412  0.020  1.412
 O33  C27  C26   aromatic  1.413  0.020  1.413
 O33  C27  C29   aromatic  1.415  0.020  1.415
 O33  C28  C23   aromatic  1.424  0.020  1.424
 O33  C28  C31   aromatic  1.411  0.020  1.411
 O33  C29  N5    aromatic  1.305  0.020  1.305
 O33  C29  H29   single    0.930  0.020  1.080
 O33  C30  C31   aromatic  1.368  0.020  1.368
 O33  C30  N5    aromatic  1.351  0.020  1.351
 O33  C30  H30   single    0.930  0.020  1.080
 O33  C31  H31   single    0.930  0.020  1.080
 O33  C32  N4    single    1.437  0.020  1.437
 O33  C32  C36   single    1.540  0.020  1.540
 O33  C32  C33   single    1.509  0.020  1.509
 O33  C32  H32   single    0.970  0.020  1.090
 O33  O4   C17   double    1.218  0.020  1.218
 O33  C17  N4    single    1.341  0.020  1.341
 O33  N4   HN4   single    0.860  0.020  1.020
 O33  C33  C34   aromatic  1.390  0.020  1.390
 O33  C33  C37   aromatic  1.384  0.020  1.384
 O33  C37  C38   aromatic  1.392  0.020  1.392
 O33  C37  H37   single    0.930  0.020  1.080
 O33  C38  C39   aromatic  1.391  0.020  1.391
 O33  C38  H38   single    0.930  0.020  1.080
 O33  C39  C40   aromatic  1.392  0.020  1.392
 O33  C39  H39   single    0.930  0.020  1.080
 O33  C40  C34   aromatic  1.385  0.020  1.385
 O33  C40  H40   single    0.930  0.020  1.080
 O33  C34  C35   single    1.504  0.020  1.504
 O33  C35  C36   single    1.537  0.020  1.537
 O33  C35  H351  single    0.970  0.020  1.090
 O33  C35  H352  single    0.970  0.020  1.090
 O33  C36  O7    single    1.409  0.020  1.409
 O33  C36  H36   single    0.970  0.020  1.090
 O33  O7   HO7   single    0.850  0.020  0.980
 O33  C15  S1    single    1.835  0.020  1.835
 O33  O1   HO1   single    0.850  0.020  0.980
 O33  C10  H10   single    0.930  0.020  1.080
 O33  C13  H13   single    0.930  0.020  1.080
 O33  N2   HN2   single    0.860  0.020  1.020
 O33  N1   HN1   single    0.860  0.020  1.020
 O33  O6   C23   single    1.343  0.020  1.343
 O33  C23  C24   aromatic  1.372  0.020  1.372
 O33  C24  C25   aromatic  1.412  0.020  1.412
 O33  C24  H24   single    0.930  0.020  1.080
 O33  C25  C26   aromatic  1.365  0.020  1.365
 O33  C25  H25   single    0.930  0.020  1.080
 O33  C26  H26   single    0.930  0.020  1.080

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
 O33  H30   C30  N5    116.07  3.000
 O33  H30   C30  C31   120.22  3.000
 O33  N5    C30  C31   123.72  3.000
 O33  H31   C31  C28   121.06  3.000
 O33  H31   C31  C30   119.95  3.000
 O33  C28   C31  C30   118.99  3.000
 O33  C23   C28  C27   118.74  3.000
 O33  C23   C28  C31   123.44  3.000
 O33  C27   C28  C31   117.82  3.000
 O33  C26   C27  C29   122.19  3.000
 O33  C29   C27  C28   117.36  3.000
 O33  C26   C27  C28   120.46  3.000
 O33  H29   C29  N5    117.19  3.000
 O33  H29   C29  C27   118.58  3.000
 O33  N5    C29  C27   124.23  3.000
 O33  O6    C23  C24   125.28  3.000
 O33  C24   C23  C28   119.99  3.000
 O33  O6    C23  C28   114.73  3.000
 O33  H24   C24  C25   118.55  3.000
 O33  H24   C24  C23   121.18  3.000
 O33  C25   C24  C23   120.27  3.000
 O33  H25   C25  C26   120.27  3.000
 O33  H25   C25  C24   118.44  3.000
 O33  C26   C25  C24   121.29  3.000
 O33  H26   C26  C25   121.08  3.000
 O33  H26   C26  C27   119.66  3.000
 O33  C25   C26  C27   119.26  3.000
 O33  H212  C21  H211  107.30  3.000
 O33  H212  C21  O6    111.61  3.000
 O33  H211  C21  O6    111.39  3.000
 O33  H212  C21  C1    108.82  3.000
 O33  H211  C21  C1    110.31  3.000
 O33  O6    C21  C1    107.41  3.000
 O33  N1    C1   O5    124.48  3.000
 O33  N1    C1   C21   112.97  3.000
 O33  O5    C1   C21   122.52  3.000
 O33  C29   N5   C30   117.89  3.000
 O33  C21   O6   C23   118.80  3.000
 O33  HN1   N1   C2    117.30  3.000
 O33  HN1   N1   C1    119.09  3.000
 O33  C2    N1   C1    123.39  3.000
 O33  H2    C2   C3    110.64  3.000
 O33  H2    C2   C20   108.92  3.000
 O33  C3    C2   C20   109.80  3.000
 O33  H2    C2   N1    107.41  3.000
 O33  C3    C2   N1    108.80  3.000
 O33  C20   C2   N1    111.24  3.000
 O33  H202  C20  H201  108.09  3.000
 O33  H202  C20  S2    109.18  3.000
 O33  H201  C20  S2    109.94  3.000
 O33  H202  C20  C2    109.04  3.000
 O33  H201  C20  C2    110.92  3.000
 O33  S2    C20  C2    109.64  3.000
 O33  C22   S2   C20    98.95  3.000
 O33  H223  C22  H222  108.77  3.000
 O33  H223  C22  H221  108.60  3.000
 O33  H222  C22  H221  109.42  3.000
 O33  H223  C22  S2    107.54  3.000
 O33  H222  C22  S2    111.19  3.000
 O33  H221  C22  S2    111.24  3.000
 O33  N2    C3   O3    124.46  3.000
 O33  N2    C3   C2    114.88  3.000
 O33  O3    C3   C2    120.66  3.000
 O33  N3    C6   C5    118.67  3.000
 O33  N3    C6   O2    121.97  3.000
 O33  C5    C6   O2    119.29  3.000
 O33  HN2   N2   C4    117.40  3.000
 O33  HN2   N2   C3    118.63  3.000
 O33  C4    N2   C3    123.71  3.000
 O33  H5    C5   O1    107.74  3.000
 O33  H5    C5   C4    107.75  3.000
 O33  O1    C5   C4    111.55  3.000
 O33  H5    C5   C6    110.32  3.000
 O33  O1    C5   C6    109.91  3.000
 O33  C4    C5   C6    109.53  3.000
 O33  C13   C8   C9    118.64  3.000
 O33  C13   C8   C7    120.10  3.000
 O33  C9    C8   C7    121.23  3.000
 O33  H72   C7   H71   107.30  3.000
 O33  H72   C7   C4    109.18  3.000
 O33  H71   C7   C4    109.77  3.000
 O33  H72   C7   C8    109.33  3.000
 O33  H71   C7   C8    110.28  3.000
 O33  C4    C7   C8    110.91  3.000
 O33  H11   C11  C12   120.21  3.000
 O33  H11   C11  C10   120.26  3.000
 O33  C12   C11  C10   119.53  3.000
 O33  H4    C4   C7    108.46  3.000
 O33  H4    C4   C5    108.89  3.000
 O33  C7    C4   C5    112.90  3.000
 O33  H4    C4   N2    106.54  3.000
 O33  C7    C4   N2    110.48  3.000
 O33  C5    C4   N2    109.35  3.000
 O33  HO1   O1   C5    107.41  3.000
 O33  H9    C9   C10   119.46  3.000
 O33  H9    C9   C8    119.79  3.000
 O33  C10   C9   C8    120.75  3.000
 O33  H13   C13  C12   119.93  3.000
 O33  H13   C13  C8    119.26  3.000
 O33  C12   C13  C8    120.81  3.000
 O33  H10   C10  C9    119.62  3.000
 O33  H10   C10  C11   120.19  3.000
 O33  C9    C10  C11   120.19  3.000
 O33  H12   C12  C13   119.88  3.000
 O33  H12   C12  C11   120.05  3.000
 O33  C13   C12  C11   120.08  3.000
 O33  N4    C17  C16   113.72  3.000
 O33  N4    C17  O4    124.30  3.000
 O33  C16   C17  O4    121.91  3.000
 O33  C14   N3   C16   115.26  3.000
 O33  C16   N3   C6    118.21  3.000
 O33  C14   N3   C6    125.74  3.000
 O33  H16   C16  C15   107.84  3.000
 O33  H16   C16  N3    108.96  3.000
 O33  C15   C16  N3    108.31  3.000
 O33  H16   C16  C17   109.67  3.000
 O33  N3    C16  C17   110.11  3.000
 O33  C15   C16  C17   111.87  3.000
 O33  S1    C15  C19   108.86  3.000
 O33  S1    C15  C18   109.67  3.000
 O33  C19   C15  C18   110.23  3.000
 O33  S1    C15  C16   102.09  3.000
 O33  C19   C15  C16   111.37  3.000
 O33  C18   C15  C16   114.23  3.000
 O33  H142  C14  H141  108.73  3.000
 O33  H142  C14  S1    108.90  3.000
 O33  H141  C14  S1    110.55  3.000
 O33  H142  C14  N3    112.39  3.000
 O33  H141  C14  N3    112.01  3.000
 O33  S1    C14  N3    104.16  3.000
 O33  H183  C18  H182  108.19  3.000
 O33  H183  C18  H181  107.73  3.000
 O33  H182  C18  H181  107.55  3.000
 O33  H183  C18  C15   112.99  3.000
 O33  H182  C18  C15   109.29  3.000
 O33  H181  C18  C15   110.91  3.000
 O33  H193  C19  H192  107.07  3.000
 O33  H193  C19  H191  108.33  3.000
 O33  H192  C19  H191  108.35  3.000
 O33  H193  C19  C15   110.48  3.000
 O33  H192  C19  C15   110.55  3.000
 O33  H191  C19  C15   111.90  3.000
 O33  C14   S1   C15    89.59  3.000
 O33  HN4   N4   C32   116.70  3.000
 O33  HN4   N4   C17   119.25  3.000
 O33  C32   N4   C17   123.51  3.000
 O33  HO7   O7   C36   108.70  3.000
 O33  H32   C32  C36   108.25  3.000
 O33  H32   C32  C33   109.24  3.000
 O33  C36   C32  C33   102.70  3.000
 O33  H32   C32  N4    107.99  3.000
 O33  C33   C32  N4    115.47  3.000
 O33  C36   C32  N4    112.92  3.000
 O33  C34   C33  C37   121.31  3.000
 O33  C37   C33  C32   129.17  3.000
 O33  C34   C33  C32   109.52  3.000
 O33  H37   C37  C38   120.45  3.000
 O33  H37   C37  C33   121.07  3.000
 O33  C38   C37  C33   118.48  3.000
 O33  H38   C38  C39   119.71  3.000
 O33  H38   C38  C37   119.82  3.000
 O33  C39   C38  C37   120.47  3.000
 O33  H36   C36  C35   112.19  3.000
 O33  H36   C36  C32   111.31  3.000
 O33  C35   C36  C32   103.04  3.000
 O33  H36   C36  O7    111.35  3.000
 O33  C35   C36  O7    111.67  3.000
 O33  C32   C36  O7    106.86  3.000
 O33  C35   C34  C40   129.79  3.000
 O33  C35   C34  C33   109.97  3.000
 O33  C40   C34  C33   120.24  3.000
 O33  H40   C40  C39   120.28  3.000
 O33  H40   C40  C34   120.86  3.000
 O33  C39   C40  C34   118.86  3.000
 O33  H39   C39  C40   119.70  3.000
 O33  H39   C39  C38   119.65  3.000
 O33  C40   C39  C38   120.65  3.000
 O33  H352  C35  H351  106.96  3.000
 O33  H352  C35  C34   114.00  3.000
 O33  H351  C35  C34   110.53  3.000
 O33  H352  C35  C36   112.50  3.000
 O33  H351  C35  C36   109.88  3.000
 O33  C34   C35  C36   102.97  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
 O33  CONST_01  C27   C28  C31  C30    0.00   0.0  0
 O33  CONST_02  C23   C28  C31  C30  180.00   0.0  0
 O33  CONST_03  C27   C29  N5   C30    0.00   0.0  0
 O33  CONST_04  C26   C27  C28  C31  180.00   0.0  0
 O33  CONST_05  C29   C27  C28  C31    0.00   0.0  0
 O33  CONST_06  C24   C23  C28  C31  180.00   0.0  0
 O33  CONST_07  C29   N5   C30  C31    0.00   0.0  0
 O33  CONST_08  C25   C26  C27  C28    0.00   0.0  0
 O33  CONST_09  N5    C29  C27  C28    0.00   0.0  0
 O33  CONST_10  C25   C24  C23  C28    0.00   0.0  0
 O33  CONST_11  N5    C30  C31  C28    0.00   0.0  0
 O33  CONST_12  C24   C23  C28  C27    0.00   0.0  0
 O33  CONST_13  C24   C25  C26  C27    0.00   0.0  0
 O33  CONST_14  C23   C28  C27  C29  180.00   0.0  0
 O33  CONST_15  C25   C26  C27  C29  180.00   0.0  0
 O33  CONST_16  C26   C27  C28  C23    0.00   0.0  0
 O33  CONST_17  C26   C25  C24  C23    0.00   0.0  0
 O33  CONST_18  N5    C29  C27  C26  180.00   0.0  0
 O33  CONST_19  C11   C10  C9   C8     0.00   0.0  0
 O33  CONST_20  C11   C12  C13  C8     0.00   0.0  0
 O33  CONST_21  C12   C13  C8   C9     0.00   0.0  0
 O33  CONST_22  C12   C11  C10  C9     0.00   0.0  0
 O33  CONST_23  C10   C9   C8   C13    0.00   0.0  0
 O33  CONST_24  C10   C11  C12  C13    0.00   0.0  0
 O33  CONST_25  C39   C40  C34  C33    0.00   0.0  0
 O33  CONST_26  C39   C38  C37  C33    0.00   0.0  0
 O33  CONST_27  C40   C34  C33  C37    0.00   0.0  0
 O33  CONST_28  C40   C39  C38  C37    0.00   0.0  0
 O33  CONST_29  C34   C33  C37  C38    0.00   0.0  0
 O33  CONST_30  C34   C40  C39  C38    0.00   0.0  0
 O33  CONST_31  O6    C23  C28  C31    0.00   0.0  0
 O33  CONST_32  O6    C23  C28  C27  180.00   0.0  0
 O33  CONST_33  O6    C23  C24  C25  180.00   0.0  0
 O33  CONST_34  C10   C9   C8   C7   180.00   0.0  0
 O33  CONST_35  C12   C13  C8   C7   180.00   0.0  0
 O33  CONST_36  H29   C29  N5   C30  180.00   0.0  0
 O33  CONST_37  H26   C26  C27  C28  180.00   0.0  0
 O33  CONST_38  H24   C24  C23  C28  180.00   0.0  0
 O33  CONST_39  H30   C30  C31  C28  180.00   0.0  0
 O33  CONST_40  H31   C31  C28  C27  180.00   0.0  0
 O33  CONST_41  H25   C25  C26  C27  180.00   0.0  0
 O33  CONST_42  H10   C10  C9   C8   180.00   0.0  0
 O33  CONST_43  H12   C12  C13  C8   180.00   0.0  0
 O33  CONST_44  H9    C9   C10  C11  180.00   0.0  0
 O33  CONST_45  H13   C13  C12  C11  180.00   0.0  0
 O33  CONST_46  H11   C11  C10  C9   180.00   0.0  0
 O33  CONST_47  H37   C37  C33  C32    0.00   0.0  0
 O33  CONST_48  H40   C40  C34  C33  180.00   0.0  0
 O33  CONST_49  H38   C38  C37  C33  180.00   0.0  0
 O33  CONST_50  H39   C39  C38  C37  180.00   0.0  0
 O33  CONST_51  C14   N3   C6   O2   180.00   0.0  0
 O33  CONST_52  C16   N3   C6   O2     0.00   0.0  0
 O33  CONST_53  C14   N3   C6   C5     0.00   0.0  0
 O33  CONST_54  C16   N3   C6   C5   180.00   0.0  0
 O33  CONST_55  C32   N4   C17  C16  180.00   0.0  0
 O33  CONST_56  C32   N4   C17  O4     0.00   0.0  0
 O33  CONST_57  HN4   N4   C17  C16    0.00   0.0  0
 O33  CONST_58  C2    N1   C1   C21  180.00   0.0  0
 O33  CONST_59  C2    N1   C1   O5     0.00   0.0  0
 O33  CONST_60  C4    N2   C3   C2   180.00   0.0  0
 O33  CONST_61  C4    N2   C3   O3     0.00   0.0  0
 O33  CONST_62  HN1   N1   C1   C21    0.00   0.0  0
 O33  CONST_63  HN2   N2   C3   C2     0.00   0.0  0
 O33  Var_01    S1    C14  N3   C16   26.10  30.0  1
 O33  Var_02    C36   C35  C34  C33  -20.00  30.0  1
 O33  Var_03    C18   C15  S1   C14  -80.97  30.0  1
 O33  Var_04    C9    C8   C7   C4    96.42  30.0  2
 O33  Var_05    H181  C18  C15  C16   67.51  30.0  3
 O33  Var_06    H191  C19  C15  C16   52.08  30.0  3
 O33  Var_07    C1    C21  O6   C23  178.04  30.0  1
 O33  Var_08    O5    C1   C21  O6    13.51  30.0  1
 O33  Var_09    H221  C22  S2   C20  -60.79  30.0  3
 O33  Var_10    H201  C20  S2   C22   70.17  30.0  1

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
 O33  chir_01  C2   C20  C3   N1   negativ
 O33  chir_02  C5   O1   C4   C6   negativ
 O33  chir_03  C4   N2   C7   C5   negativ
 O33  chir_04  C16  N3   C15  C17  negativ
 O33  chir_05  C32  N4   C33  C36  negativ
 O33  chir_06  C36  O7   C32  C35  negativ

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
 O33  plan-1  C8   0.020
 O33  plan-1  C7   0.020
 O33  plan-1  C11  0.020
 O33  plan-1  C9   0.020
 O33  plan-1  C13  0.020
 O33  plan-1  C10  0.020
 O33  plan-1  C12  0.020
 O33  plan-1  H11  0.020
 O33  plan-1  H9   0.020
 O33  plan-1  H13  0.020
 O33  plan-1  H10  0.020
 O33  plan-1  H12  0.020
 O33  plan-2  C32  0.020
 O33  plan-2  C33  0.020
 O33  plan-2  C37  0.020
 O33  plan-2  C38  0.020
 O33  plan-2  C34  0.020
 O33  plan-2  C40  0.020
 O33  plan-2  C39  0.020
 O33  plan-2  C35  0.020
 O33  plan-2  H37  0.020
 O33  plan-2  H38  0.020
 O33  plan-2  H40  0.020
 O33  plan-2  H39  0.020
 O33  plan-3  C30  0.020
 O33  plan-3  C31  0.020
 O33  plan-3  C28  0.020
 O33  plan-3  C27  0.020
 O33  plan-3  C29  0.020
 O33  plan-3  C23  0.020
 O33  plan-3  C24  0.020
 O33  plan-3  C25  0.020
 O33  plan-3  C26  0.020
 O33  plan-3  N5   0.020
 O33  plan-3  O6   0.020
 O33  plan-3  H30  0.020
 O33  plan-3  H31  0.020
 O33  plan-3  H29  0.020
 O33  plan-3  H24  0.020
 O33  plan-3  H25  0.020
 O33  plan-3  H26  0.020
 O33  plan-4  C2   0.020
 O33  plan-4  C3   0.020
 O33  plan-4  O3   0.020
 O33  plan-4  N2   0.020
 O33  plan-4  C4   0.020
 O33  plan-4  HN2  0.020
 O33  plan-5  C6   0.020
 O33  plan-5  O2   0.020
 O33  plan-5  C5   0.020
 O33  plan-5  N3   0.020
 O33  plan-5  C16  0.020
 O33  plan-5  C14  0.020
 O33  plan-6  C17  0.020
 O33  plan-6  O4   0.020
 O33  plan-6  C16  0.020
 O33  plan-6  N4   0.020
 O33  plan-6  C32  0.020
 O33  plan-6  HN4  0.020
 O33  plan-7  C21  0.020
 O33  plan-7  C1   0.020
 O33  plan-7  O5   0.020
 O33  plan-7  N1   0.020
 O33  plan-7  C2   0.020
 O33  plan-7  HN1  0.020

