# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 24 09:45:01 2020
#   Inital geometry file: a 244 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]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56
#
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
 075  075  "(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide"
  peptide  101  56  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_075
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
 075  C     C  CR16  0  -0.079  -6.4613  -3.9314  -2.4780
 075  C1    C  CR16  0  -0.355  -6.0232  -2.8571  -1.7539
 075  C2    C  CR66  0   0.081  -6.1816  -2.8673  -0.3518
 075  C3    C  CR66  0   0.010  -6.7879  -3.9992   0.2350
 075  C4    C  CR16  0  -0.094  -7.1972  -5.0400  -0.6317
 075  C5    C  CR6   0   0.378  -5.7542  -1.8034   0.4927
 075  C6    C  CR16  0  -0.385  -5.9291  -1.8956   1.8511
 075  C7    C  CR16  0  -0.247  -6.5368  -3.0382   2.4162
 075  C8    C  CR16  0  -0.331  -6.9629  -4.0736   1.6352
 075  C9    C  CH2   0  -0.310  -4.5846   0.2420   0.6065
 075  C10   C  C     0   0.534  -3.8416   1.1524  -0.3534
 075  N     N  N     0  -0.403  -7.0463  -5.0178  -1.9281
 075  O     O  O2    0  -0.454  -5.1927  -0.7663  -0.1484
 075  O2    O  O     0  -0.455  -3.9053   1.0427  -1.5598
 075  C12   C  C     0   0.616  -0.8851   2.8736  -0.1343
 075  O5    O  O     0  -0.475  -0.2923   3.4055   0.7911
 075  C21   C  CH1   0  -0.254  -2.3743   3.1273  -0.3867
 075  C11   C  CH2   0  -0.615  -2.7686   4.5131   0.1000
 075  S     S  S     0   1.198  -4.4979   4.8412  -0.2712
 075  O8    O  OS    0  -0.676  -5.3500   4.0828   0.6436
 075  C28   C  CH3   0  -0.786  -4.6664   6.5705   0.1046
 075  O6    O  OS    0  -0.682  -4.6939   4.6474  -1.7085
 075  N1    N  NH1   0  -0.631  -3.1180   2.0924   0.2868
 075  C16   C  C     0   0.533   3.4273   1.8281  -1.1395
 075  N2    N  NH1   0  -0.633  -0.3382   1.9756  -0.9611
 075  O3    O  O     0  -0.484   4.0185   1.0441  -1.8718
 075  C14   C  CH1   0  -0.072   2.0270   2.2906  -1.5210
 075  C22   C  CR6   0   0.154  -0.0354  -0.8493  -0.4471
 075  C15   C  CH2   0  -0.572   1.0024  -0.0454  -1.1823
 075  C25   C  CR16  0  -0.278  -1.9610  -2.3341   0.9387
 075  C13   C  CH1   0  -0.094   0.9852   1.4281  -0.7659
 075  O1    O  OH1   0  -0.657   1.8547   2.2196  -2.9029
 075  C23   C  CR16  0  -0.320  -1.1821  -1.3034  -1.0907
 075  C27   C  CR16  0  -0.307   0.1328  -1.1463   0.9047
 075  C24   C  CR16  0  -0.228  -2.1364  -2.0464  -0.4073
 075  C26   C  CR16  0  -0.239  -0.8229  -1.8780   1.5943
 075  C20   C  C     0   0.579   4.8402   0.1480   0.8199
 075  N3    N  NT    0  -0.452   3.9508   2.2506   0.0227
 075  O4    O  O     0  -0.462   3.7469  -0.1877   1.2418
 075  C17   C  CH1   0  -0.164   5.1617   1.6109   0.4997
 075  C18   C  CT    0  -0.252   5.6551   2.4224   1.7182
 075  C19   C  CH2   0  -0.428   3.3404   3.2300   0.9113
 075  C29   C  CH3   0  -0.623   6.4466   3.6364   1.2391
 075  C30   C  CH3   0  -0.653   6.4809   1.6179   2.7115
 075  S1    S  S2    0   0.043   4.0985   2.9499   2.5218
 075  N4    N  NH1   0  -0.636   5.8561  -0.6990   0.6049
 075  O7    O  OH1   0  -0.670   8.1327  -2.1262   0.5972
 075  C31   C  CR15  0  -0.133   5.7794  -2.1076   0.8741
 075  C32   C  CR56  0   0.109   5.4443  -2.9827  -0.3097
 075  C33   C  CR16  0  -0.332   4.6121  -2.7230  -1.3833
 075  C34   C  CR16  0  -0.262   4.4359  -3.7162  -2.3432
 075  C35   C  CR15  0   0.006   7.1070  -2.7065   1.3692
 075  C36   C  CR56  0   0.106   6.1016  -4.2017  -0.1830
 075  C37   C  CR16  0  -0.337   5.9256  -5.1907  -1.1361
 075  C38   C  CR16  0  -0.256   5.0841  -4.9403  -2.2175
 075  C39   C  CH2   0  -0.520   6.9422  -4.2033   1.0646
 075  H     H  HCR6  0   0.264  -6.3478  -3.9463  -3.5553
 075  H1    H  HCR6  0   0.271  -5.5619  -2.0190  -2.2571
 075  H4    H  HCR6  0   0.267  -7.6661  -5.9208  -0.2016
 075  H6    H  HCR6  0   0.291  -5.6129  -1.1003   2.5125
 075  H7    H  HCR6  0   0.268  -6.6612  -3.0778   3.4901
 075  H8    H  HCR6  0   0.259  -7.4286  -4.9481   2.0710
 075  H91   H  HCH2  0   0.264  -3.8755  -0.1747   1.3311
 075  H92   H  HCH2  0   0.278  -5.3230   0.8320   1.1646
 075  H21   H  HCH1  0   0.314  -2.5821   3.0469  -1.4547
 075  H111  H  HCH2  0   0.316  -2.6335   4.6323   1.1756
 075  H112  H  HCH2  0   0.324  -2.1843   5.2780  -0.4136
 075  H281  H  HCH3  0   0.296  -4.0145   7.1514  -0.5433
 075  H282  H  HCH3  0   0.313  -5.7070   6.8364  -0.0772
 075  H283  H  HCH3  0   0.296  -4.4173   6.7384   1.1497
 075  HN1   H  HNH1  0   0.415  -3.1197   2.1071   1.2960
 075  HN2   H  HNH1  0   0.407  -0.8928   1.6141  -1.7220
 075  H14   H  HCH1  0   0.280   1.8772   3.3337  -1.2263
 075  H151  H  HCH2  0   0.261   0.8475  -0.1356  -2.2603
 075  H152  H  HCH2  0   0.283   1.9906  -0.4520  -0.9644
 075  H25   H  HCR6  0   0.251  -2.7021  -2.9144   1.4739
 075  H13   H  HCH1  0   0.274   1.2035   1.4708   0.3035
 075  HO1   H  HOH1  0   0.449   2.4038   1.4947  -3.2304
 075  H23   H  HCR6  0   0.245  -1.3302  -1.0820  -2.1413
 075  H27   H  HCR6  0   0.255   1.0277  -0.8100   1.4166
 075  H24   H  HCR6  0   0.252  -3.0131  -2.4043  -0.9305
 075  H26   H  HCR6  0   0.253  -0.6748  -2.1029   2.6428
 075  H17   H  HCH1  0   0.300   5.9360   1.6543  -0.2718
 075  H191  H  HCH2  0   0.298   2.2644   3.1028   1.0146
 075  H192  H  HCH2  0   0.292   3.5357   4.2442   0.5585
 075  H291  H  HCH3  0   0.249   5.8818   4.2576   0.5428
 075  H292  H  HCH3  0   0.249   6.7362   4.2582   2.0857
 075  H293  H  HCH3  0   0.243   7.3568   3.3128   0.7292
 075  H301  H  HCH3  0   0.249   7.3942   1.2528   2.2400
 075  H302  H  HCH3  0   0.258   6.7766   2.2518   3.5475
 075  H303  H  HCH3  0   0.252   5.9364   0.7658   3.1155
 075  HN4   H  HNH1  0   0.400   6.7101  -0.3547   0.1935
 075  HO7   H  HOH1  0   0.461   8.9812  -2.3918   0.9636
 075  H31   H  HCR5  0   0.284   5.0268  -2.2618   1.6527
 075  H33   H  HCR6  0   0.255   4.1232  -1.7615  -1.4888
 075  H34   H  HCR6  0   0.253   3.7935  -3.5334  -3.1952
 075  H35   H  HCR5  0   0.237   7.2555  -2.5150   2.4369
 075  H37   H  HCR6  0   0.248   6.4390  -6.1412  -1.0530
 075  H38   H  HCR6  0   0.253   4.9399  -5.7029  -2.9721
 075  H391  H  HCH2  0   0.257   6.4081  -4.6916   1.8859
 075  H392  H  HCH2  0   0.262   7.8991  -4.7177   0.9551

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
 075  O4   C20   double    1.219  0.020  1.219
 075  C20  C17   single    1.532  0.020  1.532
 075  C20  N4    single    1.340  0.020  1.340
 075  N4   C31   single    1.436  0.020  1.436
 075  N4   HN4   single    0.860  0.020  1.020
 075  C31  C35   single    1.538  0.020  1.538
 075  C31  C32   single    1.510  0.020  1.510
 075  C31  H31   single    0.970  0.020  1.090
 075  C32  C33   aromatic  1.383  0.020  1.383
 075  C32  C36   aromatic  1.391  0.020  1.391
 075  C33  C34   aromatic  1.392  0.020  1.392
 075  C33  H33   single    0.930  0.020  1.080
 075  C34  C38   aromatic  1.391  0.020  1.391
 075  C34  H34   single    0.930  0.020  1.080
 075  C38  C37   aromatic  1.393  0.020  1.393
 075  C38  H38   single    0.930  0.020  1.080
 075  C37  C36   aromatic  1.385  0.020  1.385
 075  C37  H37   single    0.930  0.020  1.080
 075  C36  C39   single    1.504  0.020  1.504
 075  C39  C35   single    1.536  0.020  1.536
 075  C39  H391  single    0.970  0.020  1.090
 075  C39  H392  single    0.970  0.020  1.090
 075  C35  O7    single    1.409  0.020  1.409
 075  C35  H35   single    0.970  0.020  1.090
 075  O7   HO7   single    0.850  0.020  0.980
 075  C17  C18   single    1.545  0.020  1.545
 075  C17  N3    single    1.450  0.020  1.450
 075  C17  H17   single    0.970  0.020  1.090
 075  C18  C29   single    1.526  0.020  1.526
 075  C18  S1    single    1.829  0.020  1.829
 075  C18  C30   single    1.522  0.020  1.522
 075  C29  H291  single    0.970  0.020  1.090
 075  C29  H292  single    0.970  0.020  1.090
 075  C29  H293  single    0.970  0.020  1.090
 075  C30  H301  single    0.970  0.020  1.090
 075  C30  H302  single    0.970  0.020  1.090
 075  C30  H303  single    0.970  0.020  1.090
 075  S1   C19   single    1.802  0.020  1.802
 075  C19  N3    single    1.457  0.020  1.457
 075  C19  H191  single    0.970  0.020  1.090
 075  C19  H192  single    0.970  0.020  1.090
 075  N3   C16   single    1.343  0.020  1.343
 075  C16  C14   single    1.523  0.020  1.523
 075  C16  O3    double    1.225  0.020  1.225
 075  C14  O1    single    1.394  0.020  1.394
 075  C14  C13   single    1.549  0.020  1.549
 075  C14  H14   single    0.970  0.020  1.090
 075  O1   HO1   single    0.850  0.020  0.980
 075  C13  N2    single    1.445  0.020  1.445
 075  C13  C15   single    1.531  0.020  1.531
 075  C13  H13   single    0.970  0.020  1.090
 075  C15  C22   single    1.505  0.020  1.505
 075  C15  H151  single    0.970  0.020  1.090
 075  C15  H152  single    0.970  0.020  1.090
 075  C22  C23   aromatic  1.391  0.020  1.391
 075  C22  C27   aromatic  1.394  0.020  1.394
 075  C23  C24   aromatic  1.389  0.020  1.389
 075  C23  H23   single    0.930  0.020  1.080
 075  C24  C25   aromatic  1.388  0.020  1.388
 075  C24  H24   single    0.930  0.020  1.080
 075  C25  C26   aromatic  1.390  0.020  1.390
 075  C25  H25   single    0.930  0.020  1.080
 075  C26  C27   aromatic  1.387  0.020  1.387
 075  C26  H26   single    0.930  0.020  1.080
 075  C27  H27   single    0.930  0.020  1.080
 075  N2   C12   single    1.338  0.020  1.338
 075  N2   HN2   single    0.860  0.020  1.020
 075  C12  C21   single    1.532  0.020  1.532
 075  C12  O5    double    1.221  0.020  1.221
 075  C21  C11   single    1.521  0.020  1.521
 075  C21  N1    single    1.441  0.020  1.441
 075  C21  H21   single    0.970  0.020  1.090
 075  C11  S     single    1.799  0.020  1.799
 075  C11  H111  single    0.970  0.020  1.090
 075  C11  H112  single    0.970  0.020  1.090
 075  S    O6    double    1.463  0.020  1.463
 075  S    O8    double    1.462  0.020  1.462
 075  S    C28   single    1.778  0.020  1.778
 075  C28  H281  single    0.970  0.020  1.090
 075  C28  H282  single    0.970  0.020  1.090
 075  C28  H283  single    0.970  0.020  1.090
 075  N1   C10   single    1.348  0.020  1.348
 075  N1   HN1   single    0.860  0.020  1.020
 075  C10  O2    double    1.213  0.020  1.213
 075  C10  C9    single    1.517  0.020  1.517
 075  C9   O     single    1.399  0.020  1.399
 075  C9   H91   single    0.970  0.020  1.090
 075  C9   H92   single    0.970  0.020  1.090
 075  O    C5    single    1.342  0.020  1.342
 075  C5   C6    aromatic  1.373  0.020  1.373
 075  C5   C2    aromatic  1.424  0.020  1.424
 075  C2   C1    aromatic  1.411  0.020  1.411
 075  C2   C3    aromatic  1.412  0.020  1.412
 075  C1   C     aromatic  1.368  0.020  1.368
 075  C1   H1    single    0.930  0.020  1.080
 075  C3   C8    aromatic  1.413  0.020  1.413
 075  C3   C4    aromatic  1.415  0.020  1.415
 075  C4   N     aromatic  1.305  0.020  1.305
 075  C4   H4    single    0.930  0.020  1.080
 075  N    C     aromatic  1.351  0.020  1.351
 075  C    H     single    0.930  0.020  1.080
 075  C8   C7    aromatic  1.365  0.020  1.365
 075  C8   H8    single    0.930  0.020  1.080
 075  C7   C6    aromatic  1.412  0.020  1.412
 075  C7   H7    single    0.930  0.020  1.080
 075  C6   H6    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
 075  H     C    N     116.05  3.000
 075  H     C    C1    120.25  3.000
 075  N     C    C1    123.70  3.000
 075  H1    C1   C2    121.06  3.000
 075  H1    C1   C     119.96  3.000
 075  C2    C1   C     118.98  3.000
 075  C5    C2   C3    118.78  3.000
 075  C3    C2   C1    117.83  3.000
 075  C5    C2   C1    123.39  3.000
 075  C8    C3   C4    122.18  3.000
 075  C4    C3   C2    117.35  3.000
 075  C8    C3   C2    120.47  3.000
 075  H4    C4   N     117.18  3.000
 075  H4    C4   C3    118.59  3.000
 075  N     C4   C3    124.22  3.000
 075  O     C5   C6    125.30  3.000
 075  C6    C5   C2    119.90  3.000
 075  O     C5   C2    114.80  3.000
 075  H6    C6   C7    118.43  3.000
 075  H6    C6   C5    121.23  3.000
 075  C7    C6   C5    120.34  3.000
 075  H7    C7   C8    120.28  3.000
 075  H7    C7   C6    118.45  3.000
 075  C8    C7   C6    121.27  3.000
 075  H8    C8   C7    121.12  3.000
 075  H8    C8   C3    119.65  3.000
 075  C7    C8   C3    119.23  3.000
 075  H92   C9   H91   107.66  3.000
 075  H92   C9   O     111.68  3.000
 075  H91   C9   O     111.34  3.000
 075  H92   C9   C10   109.18  3.000
 075  H91   C9   C10   109.24  3.000
 075  O     C9   C10   107.70  3.000
 075  N1    C10  O2    124.31  3.000
 075  O2    C10  C9    123.31  3.000
 075  N1    C10  C9    112.39  3.000
 075  C4    N    C     117.91  3.000
 075  C9    O    C5    118.76  3.000
 075  N2    C12  C21   114.01  3.000
 075  C21   C12  O5    121.66  3.000
 075  N2    C12  O5    124.23  3.000
 075  H21   C21  N1    107.83  3.000
 075  H21   C21  C11   109.33  3.000
 075  N1    C21  C11   111.77  3.000
 075  H21   C21  C12   109.54  3.000
 075  N1    C21  C12   107.81  3.000
 075  C11   C21  C12   110.51  3.000
 075  H112  C11  H111  108.74  3.000
 075  H112  C11  S     106.85  3.000
 075  H111  C11  S     107.62  3.000
 075  H112  C11  C21   110.45  3.000
 075  H111  C11  C21   112.52  3.000
 075  S     C11  C21   110.45  3.000
 075  O6    S    C28   108.89  3.000
 075  C28   S    O8    108.48  3.000
 075  O6    S    O8    117.89  3.000
 075  C28   S    C11   103.00  3.000
 075  O8    S    C11   109.66  3.000
 075  O6    S    C11   107.89  3.000
 075  H283  C28  H282  109.97  3.000
 075  H283  C28  H281  110.66  3.000
 075  H282  C28  H281  110.06  3.000
 075  H283  C28  S     109.37  3.000
 075  H282  C28  S     107.02  3.000
 075  H281  C28  S     109.69  3.000
 075  HN1   N1   C21   117.23  3.000
 075  HN1   N1   C10   118.96  3.000
 075  C21   N1   C10   123.76  3.000
 075  N3    C16  C14   118.66  3.000
 075  C14   C16  O3    119.22  3.000
 075  N3    C16  O3    122.05  3.000
 075  HN2   N2   C13   118.00  3.000
 075  HN2   N2   C12   118.83  3.000
 075  C13   N2   C12   123.03  3.000
 075  H14   C14  O1    107.37  3.000
 075  H14   C14  C13   107.90  3.000
 075  O1    C14  C13   111.82  3.000
 075  H14   C14  C16   110.35  3.000
 075  C13   C14  C16   109.10  3.000
 075  O1    C14  C16   110.26  3.000
 075  C27   C22  C23   118.59  3.000
 075  C27   C22  C15   120.28  3.000
 075  C23   C22  C15   121.12  3.000
 075  H152  C15  H151  107.14  3.000
 075  H152  C15  C13   108.34  3.000
 075  H151  C15  C13   110.24  3.000
 075  H152  C15  C22   109.16  3.000
 075  H151  C15  C22   109.88  3.000
 075  C13   C15  C22   111.93  3.000
 075  H25   C25  C26   120.20  3.000
 075  H25   C25  C24   120.27  3.000
 075  C26   C25  C24   119.53  3.000
 075  H13   C13  C15   107.55  3.000
 075  H13   C13  C14   108.73  3.000
 075  C15   C13  C14   113.31  3.000
 075  H13   C13  N2    107.48  3.000
 075  C15   C13  N2    109.76  3.000
 075  C14   C13  N2    109.82  3.000
 075  HO1   O1   C14   107.69  3.000
 075  H23   C23  C24   119.49  3.000
 075  H23   C23  C22   119.63  3.000
 075  C24   C23  C22   120.88  3.000
 075  H27   C27  C26   119.83  3.000
 075  H27   C27  C22   119.42  3.000
 075  C26   C27  C22   120.74  3.000
 075  H24   C24  C23   119.72  3.000
 075  H24   C24  C25   120.20  3.000
 075  C23   C24  C25   120.09  3.000
 075  H26   C26  C27   119.79  3.000
 075  H26   C26  C25   120.04  3.000
 075  C27   C26  C25   120.17  3.000
 075  N4    C20  C17   114.27  3.000
 075  N4    C20  O4    124.15  3.000
 075  C17   C20  O4    121.58  3.000
 075  C19   N3   C17   116.48  3.000
 075  C19   N3   C16   125.18  3.000
 075  C17   N3   C16   118.13  3.000
 075  H17   C17  C18   108.02  3.000
 075  H17   C17  N3    109.97  3.000
 075  C18   C17  N3    107.12  3.000
 075  H17   C17  C20   109.51  3.000
 075  N3    C17  C20   108.35  3.000
 075  C18   C17  C20   113.82  3.000
 075  S1    C18  C30   109.11  3.000
 075  C30   C18  C29   110.12  3.000
 075  S1    C18  C29   110.47  3.000
 075  C30   C18  C17   114.23  3.000
 075  S1    C18  C17   103.07  3.000
 075  C29   C18  C17   109.62  3.000
 075  H192  C19  H191  108.43  3.000
 075  H192  C19  S1    110.98  3.000
 075  H191  C19  S1    108.24  3.000
 075  H192  C19  N3    110.65  3.000
 075  H191  C19  N3    113.18  3.000
 075  S1    C19  N3    105.33  3.000
 075  H293  C29  H292  108.07  3.000
 075  H293  C29  H291  107.59  3.000
 075  H292  C29  H291  107.98  3.000
 075  H293  C29  C18   110.06  3.000
 075  H292  C29  C18   110.36  3.000
 075  H291  C29  C18   112.63  3.000
 075  H303  C30  H302  107.83  3.000
 075  H303  C30  H301  108.48  3.000
 075  H302  C30  H301  107.40  3.000
 075  H303  C30  C18   112.61  3.000
 075  H302  C30  C18   109.90  3.000
 075  H301  C30  C18   110.44  3.000
 075  C19   S1   C18    90.59  3.000
 075  HN4   N4   C31   117.16  3.000
 075  HN4   N4   C20   119.45  3.000
 075  C31   N4   C20   123.33  3.000
 075  HO7   O7   C35   108.65  3.000
 075  H31   C31  C35   108.05  3.000
 075  H31   C31  C32   108.89  3.000
 075  C35   C31  C32   102.61  3.000
 075  H31   C31  N4    107.96  3.000
 075  C32   C31  N4    115.68  3.000
 075  C35   C31  N4    113.34  3.000
 075  C36   C32  C33   121.32  3.000
 075  C36   C32  C31   109.37  3.000
 075  C33   C32  C31   129.30  3.000
 075  H33   C33  C34   120.57  3.000
 075  H33   C33  C32   120.90  3.000
 075  C34   C33  C32   118.51  3.000
 075  H34   C34  C38   119.76  3.000
 075  H34   C34  C33   119.81  3.000
 075  C38   C34  C33   120.43  3.000
 075  H35   C35  C39   112.23  3.000
 075  H35   C35  C31   111.27  3.000
 075  C39   C35  C31   102.88  3.000
 075  H35   C35  O7    111.31  3.000
 075  C39   C35  O7    111.76  3.000
 075  C31   C35  O7    106.95  3.000
 075  C39   C36  C37   129.87  3.000
 075  C39   C36  C32   109.91  3.000
 075  C37   C36  C32   120.22  3.000
 075  H37   C37  C38   120.23  3.000
 075  H37   C37  C36   120.90  3.000
 075  C38   C37  C36   118.86  3.000
 075  H38   C38  C37   119.67  3.000
 075  H38   C38  C34   119.67  3.000
 075  C37   C38  C34   120.66  3.000
 075  H392  C39  H391  107.02  3.000
 075  H392  C39  C36   114.02  3.000
 075  H391  C39  C36   110.49  3.000
 075  H392  C39  C35   112.64  3.000
 075  H391  C39  C35   109.76  3.000
 075  C36   C39  C35   102.90  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
 075  CONST_01  C5    C2   C1   C     180.00   0.0  0
 075  CONST_02  C3    C2   C1   C       0.00   0.0  0
 075  CONST_03  C3    C4   N    C       0.00   0.0  0
 075  CONST_04  C6    C5   C2   C1    180.00   0.0  0
 075  CONST_05  C8    C3   C2   C1    180.00   0.0  0
 075  CONST_06  C4    C3   C2   C1      0.00   0.0  0
 075  CONST_07  C4    N    C    C1      0.00   0.0  0
 075  CONST_08  C7    C6   C5   C2      0.00   0.0  0
 075  CONST_09  N     C    C1   C2      0.00   0.0  0
 075  CONST_10  C7    C8   C3   C2      0.00   0.0  0
 075  CONST_11  N     C4   C3   C2      0.00   0.0  0
 075  CONST_12  C6    C5   C2   C3      0.00   0.0  0
 075  CONST_13  C6    C7   C8   C3      0.00   0.0  0
 075  CONST_14  C5    C2   C3   C4    180.00   0.0  0
 075  CONST_15  C7    C8   C3   C4    180.00   0.0  0
 075  CONST_16  C8    C7   C6   C5      0.00   0.0  0
 075  CONST_17  C8    C3   C2   C5      0.00   0.0  0
 075  CONST_18  N     C4   C3   C8    180.00   0.0  0
 075  CONST_19  C25   C24  C23  C22     0.00   0.0  0
 075  CONST_20  C25   C26  C27  C22     0.00   0.0  0
 075  CONST_21  C26   C27  C22  C23     0.00   0.0  0
 075  CONST_22  C26   C25  C24  C23     0.00   0.0  0
 075  CONST_23  C24   C23  C22  C27     0.00   0.0  0
 075  CONST_24  C24   C25  C26  C27     0.00   0.0  0
 075  CONST_25  C38   C34  C33  C32     0.00   0.0  0
 075  CONST_26  C38   C37  C36  C32     0.00   0.0  0
 075  CONST_27  C37   C36  C32  C33     0.00   0.0  0
 075  CONST_28  C37   C38  C34  C33     0.00   0.0  0
 075  CONST_29  C36   C32  C33  C34     0.00   0.0  0
 075  CONST_30  C36   C37  C38  C34     0.00   0.0  0
 075  CONST_31  O     C5   C2   C1      0.00   0.0  0
 075  CONST_32  O     C5   C2   C3    180.00   0.0  0
 075  CONST_33  O     C5   C6   C7    180.00   0.0  0
 075  CONST_34  C24   C23  C22  C15   180.00   0.0  0
 075  CONST_35  C26   C27  C22  C15   180.00   0.0  0
 075  CONST_36  H4    C4   N    C     180.00   0.0  0
 075  CONST_37  H6    C6   C5   C2    180.00   0.0  0
 075  CONST_38  H     C    C1   C2    180.00   0.0  0
 075  CONST_39  H8    C8   C3   C2    180.00   0.0  0
 075  CONST_40  H1    C1   C2   C3    180.00   0.0  0
 075  CONST_41  H7    C7   C8   C3    180.00   0.0  0
 075  CONST_42  H24   C24  C23  C22   180.00   0.0  0
 075  CONST_43  H26   C26  C27  C22   180.00   0.0  0
 075  CONST_44  H23   C23  C24  C25   180.00   0.0  0
 075  CONST_45  H27   C27  C26  C25   180.00   0.0  0
 075  CONST_46  H25   C25  C24  C23   180.00   0.0  0
 075  CONST_47  H33   C33  C32  C31     0.00   0.0  0
 075  CONST_48  H34   C34  C33  C32   180.00   0.0  0
 075  CONST_49  H37   C37  C36  C32   180.00   0.0  0
 075  CONST_50  H38   C38  C34  C33   180.00   0.0  0
 075  CONST_51  C17   N3   C16  O3      0.00   0.0  0
 075  CONST_52  C19   N3   C16  O3    180.00   0.0  0
 075  CONST_53  C17   N3   C16  C14   180.00   0.0  0
 075  CONST_54  C19   N3   C16  C14     0.00   0.0  0
 075  CONST_55  C31   N4   C20  C17   180.00   0.0  0
 075  CONST_56  C31   N4   C20  O4      0.00   0.0  0
 075  CONST_57  HN4   N4   C20  C17     0.00   0.0  0
 075  CONST_58  C21   N1   C10  C9    180.00   0.0  0
 075  CONST_59  C21   N1   C10  O2      0.00   0.0  0
 075  CONST_60  C13   N2   C12  O5      0.00   0.0  0
 075  CONST_61  C13   N2   C12  C21   180.00   0.0  0
 075  CONST_62  HN1   N1   C10  C9      0.00   0.0  0
 075  CONST_63  HN2   N2   C12  O5    180.00   0.0  0
 075  Var_01    S1    C19  N3   C17   -15.51  30.0  1
 075  Var_02    C35   C39  C36  C32   -19.98  30.0  1
 075  Var_03    C29   C18  S1   C19    78.33  30.0  1
 075  Var_04    C23   C22  C15  C13   107.41  30.0  2
 075  Var_05    H291  C29  C18  C17    54.98  30.0  3
 075  Var_06    H301  C30  C18  C17    62.64  30.0  3
 075  Var_07    C10   C9   O    C5    170.73  30.0  1
 075  Var_08    N1    C10  C9   O    -174.38  30.0  1
 075  Var_09    O6    S    C11  C21   -55.30  30.0  3
 075  Var_10    H281  C28  S    C11    61.92  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
 075  chir_01  C21  C12  C11  N1   positiv
 075  chir_02  C14  O1   C16  C13  positiv
 075  chir_03  C13  N2   C15  C14  negativ
 075  chir_04  C17  N3   C20  C18  positiv
 075  chir_05  C31  N4   C35  C32  positiv
 075  chir_06  C35  O7   C31  C39  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
 075  plan-1  C22  0.020
 075  plan-1  C15  0.020
 075  plan-1  C25  0.020
 075  plan-1  C23  0.020
 075  plan-1  C27  0.020
 075  plan-1  C24  0.020
 075  plan-1  C26  0.020
 075  plan-1  H25  0.020
 075  plan-1  H23  0.020
 075  plan-1  H27  0.020
 075  plan-1  H24  0.020
 075  plan-1  H26  0.020
 075  plan-2  C31  0.020
 075  plan-2  C32  0.020
 075  plan-2  C33  0.020
 075  plan-2  C34  0.020
 075  plan-2  C36  0.020
 075  plan-2  C37  0.020
 075  plan-2  C38  0.020
 075  plan-2  C39  0.020
 075  plan-2  H33  0.020
 075  plan-2  H34  0.020
 075  plan-2  H37  0.020
 075  plan-2  H38  0.020
 075  plan-3  C    0.020
 075  plan-3  C1   0.020
 075  plan-3  C2   0.020
 075  plan-3  C3   0.020
 075  plan-3  C4   0.020
 075  plan-3  C5   0.020
 075  plan-3  C6   0.020
 075  plan-3  C7   0.020
 075  plan-3  C8   0.020
 075  plan-3  N    0.020
 075  plan-3  O    0.020
 075  plan-3  H    0.020
 075  plan-3  H1   0.020
 075  plan-3  H4   0.020
 075  plan-3  H6   0.020
 075  plan-3  H7   0.020
 075  plan-3  H8   0.020
 075  plan-4  C12  0.020
 075  plan-4  O5   0.020
 075  plan-4  C21  0.020
 075  plan-4  N2   0.020
 075  plan-4  C13  0.020
 075  plan-4  HN2  0.020
 075  plan-5  C16  0.020
 075  plan-5  O3   0.020
 075  plan-5  C14  0.020
 075  plan-5  N3   0.020
 075  plan-5  C17  0.020
 075  plan-5  C19  0.020
 075  plan-6  C20  0.020
 075  plan-6  O4   0.020
 075  plan-6  C17  0.020
 075  plan-6  N4   0.020
 075  plan-6  C31  0.020
 075  plan-6  HN4  0.020
 075  plan-7  C9   0.020
 075  plan-7  C10  0.020
 075  plan-7  O2   0.020
 075  plan-7  C21  0.020
 075  plan-7  N1   0.020
 075  plan-7  HN1  0.020

