# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 08:03:24 2020
#   Inital geometry file: a 243 line input string
#   Ligand name: "N-[(1S,2S,4R)-2-hydroxy-4-methyl-5-({(1S)-2-methyl-1-[(1-methylethyl)carbamoyl]propyl}amino)-1-(2-methylpropyl)-5-oxopentyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c2ccccc2)N(C)[S](C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
#
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
 23I  23I  "N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE"
  ligand  104  49  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_23I
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
 23I  O4    O  O     0  -0.491   -9.6636   4.6794  -10.4467
 23I  C11   C  CR16  0  -0.303  -13.1800  11.6177  -12.9008
 23I  C12   C  CR16  0  -0.227  -11.9482  12.1564  -12.5602
 23I  C13   C  CR16  0  -0.265  -11.7606  12.7275  -11.3080
 23I  C14   C  CR16  0  -0.235  -12.8103  12.7525  -10.4006
 23I  C15   C  CR16  0  -0.316  -14.0397  12.2021  -10.7408
 23I  C16   C  CR6   0   0.111  -14.2380  11.6315  -11.9927
 23I  C20   C  CH3   0  -0.808  -14.4682   3.0687   -9.6299
 23I  C21   C  C     0   0.540  -16.2775   8.6291  -12.4417
 23I  C22   C  C     0   0.518  -13.0743   5.2931  -14.4010
 23I  C24   C  CR16  0  -0.274  -16.4025   6.2136  -11.8869
 23I  C27   C  CR6   0   0.000  -14.2821   5.6087  -13.5784
 23I  C30   C  C     0   0.585   -9.5736   7.4894  -13.0504
 23I  C31   C  CH1   0  -0.143  -11.8836   5.9059  -16.4849
 23I  C32   C  CH1   0   0.081  -11.2838   7.3183  -16.5145
 23I  C35   C  CH3   0  -0.676  -11.5774   2.9994  -17.3869
 23I  C17   C  CH1   0  -0.140  -15.5605  10.9955  -12.3513
 23I  C18   C  CH3   0  -0.651  -16.1998  11.6345  -13.5802
 23I  N21   N  NH1   0  -0.659  -15.3234   9.5688  -12.5476
 23I  O21   O  O     0  -0.478  -17.4495   8.8755  -12.2037
 23I  C23   C  CR6   0  -0.011  -15.7900   7.2239  -12.6140
 23I  C25   C  CR6   0   0.321  -15.9319   4.9093  -11.9756
 23I  C26   C  CR16  0  -0.293  -14.8609   4.6096  -12.8064
 23I  C28   C  CR16  0  -0.345  -14.7475   6.9123  -13.4805
 23I  N22   N  N     0  -0.667  -16.5650   3.8940  -11.2064
 23I  C29   C  CH3   0  -0.549  -16.8890   2.6388  -11.8854
 23I  S2    S  S     0   1.325  -16.0932   3.7905   -9.6079
 23I  O23   O  OS    0  -0.657  -16.9995   2.8551   -8.9639
 23I  O24   O  OS    0  -0.642  -15.9917   5.1479   -9.1022
 23I  O22   O  O     0  -0.480  -12.2018   4.5576  -13.9538
 23I  N3    N  NH1   0  -0.622  -13.0328   5.8857  -15.6002
 23I  C36   C  CH3   0  -0.651  -14.0139   3.5822  -17.5763
 23I  C37   C  CH2   0  -0.468  -10.8353   7.8138  -15.1406
 23I  C38   C  CH1   0  -0.411   -9.6994   7.0109  -14.4876
 23I  C39   C  CH3   0  -0.656   -8.3739   7.1668  -15.2249
 23I  O31   O  OH1   0  -0.674  -12.2755   8.1756  -17.0404
 23I  O32   O  O     0  -0.492   -8.9912   8.5260  -12.7677
 23I  N4    N  NH1   0  -0.636  -10.1881   6.7115  -12.1380
 23I  C41   C  CH1   0  -0.217  -10.2186   7.0049  -10.7303
 23I  C42   C  CH1   0  -0.215  -11.6213   7.4234  -10.2332
 23I  C43   C  CH3   0  -0.665  -12.1517   8.5960  -11.0477
 23I  C44   C  CH3   0  -0.684  -12.6159   6.2682  -10.2233
 23I  C45   C  C     0   0.560   -9.7118   5.7940   -9.9472
 23I  N5    N  NH1   0  -0.624   -9.3867   6.0556   -8.6744
 23I  C51   C  CH1   0  -0.090   -8.9302   5.0502   -7.7270
 23I  C53   C  CH3   0  -0.667   -9.3753   5.4425   -6.3261
 23I  C52   C  CH3   0  -0.647   -7.4203   4.8576   -7.8084
 23I  H11   H  HCR6  0   0.255  -13.3105  11.1837  -13.8864
 23I  H12   H  HCR6  0   0.257  -11.1353  12.1298  -13.2739
 23I  H13   H  HCR6  0   0.258  -10.8009  13.1507  -11.0409
 23I  H14   H  HCR6  0   0.257  -12.6720  13.1958   -9.4228
 23I  H15   H  HCR6  0   0.255  -14.8503  12.2130  -10.0220
 23I  H201  H  HCH3  0   0.300  -14.5198   2.0726  -10.0631
 23I  H202  H  HCH3  0   0.289  -13.7923   3.6993  -10.2032
 23I  H203  H  HCH3  0   0.318  -14.1209   3.0010   -8.5999
 23I  H24   H  HCR6  0   0.276  -17.2420   6.4369  -11.2433
 23I  H31   H  HCH1  0   0.276  -11.1329   5.2397  -16.0589
 23I  H32   H  HCH1  0   0.216  -10.4134   7.2830  -17.1845
 23I  H331  H  HCH2  0   0.235  -13.0294   6.0257  -18.3130
 23I  H332  H  HCH2  0   0.234  -11.3479   5.5966  -18.5104
 23I  H34   H  HCH1  0   0.224  -12.5699   3.7389  -19.1166
 23I  H351  H  HCH3  0   0.221  -11.6297   3.0446  -16.2971
 23I  H352  H  HCH3  0   0.232  -11.7593   1.9626  -17.6747
 23I  H353  H  HCH3  0   0.225  -10.5561   3.2494  -17.6818
 23I  H17   H  HCH1  0   0.268  -16.2430  11.1101  -11.5055
 23I  H181  H  HCH3  0   0.230  -15.5405  11.5797  -14.4468
 23I  H182  H  HCH3  0   0.244  -17.1361  11.1384  -13.8316
 23I  H183  H  HCH3  0   0.240  -16.4169  12.6843  -13.3836
 23I  HN21  H  HNH1  0   0.400  -14.3621   9.2689  -12.5593
 23I  H26   H  HCR6  0   0.285  -14.4753   3.5989  -12.8612
 23I  H28   H  HCR6  0   0.262  -14.2892   7.6883  -14.0824
 23I  H291  H  HCH3  0   0.243  -16.0215   1.9998  -12.0690
 23I  H292  H  HCH3  0   0.277  -17.3413   2.8876  -12.8423
 23I  H293  H  HCH3  0   0.278  -17.6204   2.0837  -11.3053
 23I  HN3   H  HNH1  0   0.406  -13.8444   6.4020  -15.9049
 23I  H361  H  HCH3  0   0.215  -14.1167   3.6225  -16.4922
 23I  H362  H  HCH3  0   0.224  -14.2757   2.5690  -17.8863
 23I  H363  H  HCH3  0   0.222  -14.7536   4.2586  -18.0080
 23I  H371  H  HCH2  0   0.251  -10.5076   8.8540  -15.2399
 23I  H372  H  HCH2  0   0.226  -11.7070   7.8323  -14.4784
 23I  H38   H  HCH1  0   0.257   -9.9691   5.9521  -14.4788
 23I  H391  H  HCH3  0   0.240   -7.5771   6.6156  -14.7249
 23I  H392  H  HCH3  0   0.234   -8.4452   6.7803  -16.2411
 23I  H393  H  HCH3  0   0.229   -8.0758   8.2132  -15.2853
 23I  HO31  H  HOH1  0   0.455  -11.9234   9.0708  -17.0699
 23I  HN4   H  HNH1  0   0.393  -10.5953   5.8406  -12.4438
 23I  H41   H  HCH1  0   0.285   -9.5405   7.8444  -10.5613
 23I  H42   H  HCH1  0   0.238  -11.4955   7.7679   -9.2020
 23I  H431  H  HCH3  0   0.247  -11.4446   9.4245  -11.0917
 23I  H432  H  HCH3  0   0.199  -12.3615   8.2877  -12.0755
 23I  H433  H  HCH3  0   0.237  -13.0793   8.9702  -10.6118
 23I  H441  H  HCH3  0   0.233  -12.3093   5.4730   -9.5424
 23I  H442  H  HCH3  0   0.244  -13.5987   6.6105   -9.8983
 23I  H443  H  HCH3  0   0.220  -12.7441   5.8314  -11.2159
 23I  HN5   H  HNH1  0   0.398   -9.3659   7.0183   -8.3735
 23I  H51   H  HCH1  0   0.243   -9.4185   4.1133   -8.0000
 23I  H531  H  HCH3  0   0.238   -9.0701   4.6820   -5.6078
 23I  H532  H  HCH3  0   0.226   -8.9212   6.3867   -6.0183
 23I  H533  H  HCH3  0   0.239  -10.4588   5.5480   -6.2676
 23I  H521  H  HCH3  0   0.236   -7.1151   4.5692   -8.8141
 23I  H522  H  HCH3  0   0.229   -7.0972   4.0749   -7.1208
 23I  H523  H  HCH3  0   0.221   -6.8957   5.7770   -7.5413
 23I  C33   C  CH2   0  -0.421  -12.2301   5.4111  -17.8896
 23I  C34   C  CH1   0  -0.227  -12.5993   3.9276  -18.0378

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
 23I  O4   C45   double    1.222  0.020  1.222
 23I  C11  C16   aromatic  1.394  0.020  1.394
 23I  C11  C12   aromatic  1.387  0.020  1.387
 23I  C11  H11   single    0.930  0.020  1.080
 23I  C12  C13   aromatic  1.389  0.020  1.389
 23I  C12  H12   single    0.930  0.020  1.080
 23I  C13  C14   aromatic  1.388  0.020  1.388
 23I  C13  H13   single    0.930  0.020  1.080
 23I  C14  C15   aromatic  1.389  0.020  1.389
 23I  C14  H14   single    0.930  0.020  1.080
 23I  C15  C16   aromatic  1.390  0.020  1.390
 23I  C15  H15   single    0.930  0.020  1.080
 23I  C16  C17   single    1.511  0.020  1.511
 23I  C20  S2    single    1.778  0.020  1.778
 23I  C20  H201  single    0.970  0.020  1.090
 23I  C20  H202  single    0.970  0.020  1.090
 23I  C20  H203  single    0.970  0.020  1.090
 23I  C21  C23   single    1.497  0.020  1.497
 23I  C21  O21   double    1.221  0.020  1.221
 23I  C21  N21   single    1.343  0.020  1.343
 23I  C22  O22   double    1.226  0.020  1.226
 23I  C22  C27   single    1.495  0.020  1.495
 23I  C22  N3    single    1.338  0.020  1.338
 23I  C24  C25   aromatic  1.389  0.020  1.389
 23I  C24  C23   aromatic  1.387  0.020  1.387
 23I  C24  H24   single    0.930  0.020  1.080
 23I  C27  C26   aromatic  1.389  0.020  1.389
 23I  C27  C28   aromatic  1.388  0.020  1.388
 23I  C30  O32   double    1.222  0.020  1.222
 23I  C30  C38   single    1.520  0.020  1.520
 23I  C30  N4    single    1.347  0.020  1.347
 23I  C31  N3    single    1.450  0.020  1.450
 23I  C31  C32   single    1.535  0.020  1.535
 23I  C31  C33   single    1.529  0.020  1.529
 23I  C31  H31   single    0.970  0.020  1.090
 23I  C32  C37   single    1.528  0.020  1.528
 23I  C32  O31   single    1.412  0.020  1.412
 23I  C32  H32   single    0.970  0.020  1.090
 23I  C33  C34   single    1.536  0.020  1.536
 23I  C33  H331  single    0.970  0.020  1.090
 23I  C33  H332  single    0.970  0.020  1.090
 23I  C34  C36   single    1.528  0.020  1.528
 23I  C34  C35   single    1.526  0.020  1.526
 23I  C34  H34   single    0.970  0.020  1.090
 23I  C35  H351  single    0.970  0.020  1.090
 23I  C35  H352  single    0.970  0.020  1.090
 23I  C35  H353  single    0.970  0.020  1.090
 23I  C17  N21   single    1.460  0.020  1.460
 23I  C17  C18   single    1.525  0.020  1.525
 23I  C17  H17   single    0.970  0.020  1.090
 23I  C18  H181  single    0.970  0.020  1.090
 23I  C18  H182  single    0.970  0.020  1.090
 23I  C18  H183  single    0.970  0.020  1.090
 23I  N21  HN21  single    0.860  0.020  1.020
 23I  C23  C28   aromatic  1.391  0.020  1.391
 23I  C25  N22   single    1.422  0.020  1.422
 23I  C25  C26   aromatic  1.388  0.020  1.388
 23I  C26  H26   single    0.930  0.020  1.080
 23I  C28  H28   single    0.930  0.020  1.080
 23I  N22  C29   single    1.463  0.020  1.463
 23I  N22  S2    single    1.670  0.020  1.670
 23I  C29  H291  single    0.970  0.020  1.090
 23I  C29  H292  single    0.970  0.020  1.090
 23I  C29  H293  single    0.970  0.020  1.090
 23I  S2   O23   double    1.453  0.020  1.453
 23I  S2   O24   double    1.452  0.020  1.452
 23I  N3   HN3   single    0.860  0.020  1.020
 23I  C36  H361  single    0.970  0.020  1.090
 23I  C36  H362  single    0.970  0.020  1.090
 23I  C36  H363  single    0.970  0.020  1.090
 23I  C37  C38   single    1.537  0.020  1.537
 23I  C37  H371  single    0.970  0.020  1.090
 23I  C37  H372  single    0.970  0.020  1.090
 23I  C38  C39   single    1.525  0.020  1.525
 23I  C38  H38   single    0.970  0.020  1.090
 23I  C39  H391  single    0.970  0.020  1.090
 23I  C39  H392  single    0.970  0.020  1.090
 23I  C39  H393  single    0.970  0.020  1.090
 23I  O31  HO31  single    0.850  0.020  0.980
 23I  N4   C41   single    1.438  0.020  1.438
 23I  N4   HN4   single    0.860  0.020  1.020
 23I  C41  C45   single    1.529  0.020  1.529
 23I  C41  C42   single    1.546  0.020  1.546
 23I  C41  H41   single    0.970  0.020  1.090
 23I  C42  C43   single    1.523  0.020  1.523
 23I  C42  C44   single    1.524  0.020  1.524
 23I  C42  H42   single    0.970  0.020  1.090
 23I  C43  H431  single    0.970  0.020  1.090
 23I  C43  H432  single    0.970  0.020  1.090
 23I  C43  H433  single    0.970  0.020  1.090
 23I  C44  H441  single    0.970  0.020  1.090
 23I  C44  H442  single    0.970  0.020  1.090
 23I  C44  H443  single    0.970  0.020  1.090
 23I  C45  N5    single    1.339  0.020  1.339
 23I  N5   C51   single    1.455  0.020  1.455
 23I  N5   HN5   single    0.860  0.020  1.020
 23I  C51  C52   single    1.524  0.020  1.524
 23I  C51  C53   single    1.521  0.020  1.521
 23I  C51  H51   single    0.970  0.020  1.090
 23I  C53  H531  single    0.970  0.020  1.090
 23I  C53  H532  single    0.970  0.020  1.090
 23I  C53  H533  single    0.970  0.020  1.090
 23I  C52  H521  single    0.970  0.020  1.090
 23I  C52  H522  single    0.970  0.020  1.090
 23I  C52  H523  single    0.970  0.020  1.090

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
 23I  H11   C11  C16   120.29  3.000
 23I  H11   C11  C12   119.04  3.000
 23I  C16   C11  C12   120.67  3.000
 23I  H12   C12  C13   120.21  3.000
 23I  H12   C12  C11   119.72  3.000
 23I  C13   C12  C11   120.07  3.000
 23I  H13   C13  C14   120.15  3.000
 23I  H13   C13  C12   120.20  3.000
 23I  C14   C13  C12   119.65  3.000
 23I  H14   C14  C15   119.76  3.000
 23I  H14   C14  C13   120.09  3.000
 23I  C15   C14  C13   120.14  3.000
 23I  H15   C15  C16   119.66  3.000
 23I  H15   C15  C14   119.72  3.000
 23I  C16   C15  C14   120.62  3.000
 23I  C17   C16  C15   120.76  3.000
 23I  C17   C16  C11   120.36  3.000
 23I  C15   C16  C11   118.84  3.000
 23I  H203  C20  H202  109.66  3.000
 23I  H203  C20  H201  109.57  3.000
 23I  H202  C20  H201  110.52  3.000
 23I  H203  C20  S2    107.75  3.000
 23I  H202  C20  S2    109.82  3.000
 23I  H201  C20  S2    109.47  3.000
 23I  C23   C21  O21   121.63  3.000
 23I  O21   C21  N21   123.77  3.000
 23I  C23   C21  N21   114.59  3.000
 23I  N3    C22  O22   124.79  3.000
 23I  N3    C22  C27   115.13  3.000
 23I  O22   C22  C27   120.07  3.000
 23I  H24   C24  C25   119.66  3.000
 23I  H24   C24  C23   120.29  3.000
 23I  C25   C24  C23   120.04  3.000
 23I  C28   C27  C26   119.79  3.000
 23I  C28   C27  C22   120.54  3.000
 23I  C26   C27  C22   119.38  3.000
 23I  N4    C30  O32   123.39  3.000
 23I  N4    C30  C38   114.89  3.000
 23I  O32   C30  C38   121.68  3.000
 23I  H31   C31  N3    107.38  3.000
 23I  H31   C31  C33   108.50  3.000
 23I  N3    C31  C33   112.10  3.000
 23I  H31   C31  C32   107.50  3.000
 23I  C33   C31  C32   111.64  3.000
 23I  N3    C31  C32   109.53  3.000
 23I  H32   C32  O31   110.40  3.000
 23I  H32   C32  C37   109.04  3.000
 23I  O31   C32  C37   110.13  3.000
 23I  H32   C32  C31   106.96  3.000
 23I  O31   C32  C31   106.94  3.000
 23I  C37   C32  C31   113.32  3.000
 23I  H353  C35  H352  107.59  3.000
 23I  H353  C35  H351  107.75  3.000
 23I  H352  C35  H351  107.13  3.000
 23I  H353  C35  C34   111.83  3.000
 23I  H352  C35  C34   110.71  3.000
 23I  H351  C35  C34   111.62  3.000
 23I  H17   C17  N21   107.93  3.000
 23I  H17   C17  C18   108.53  3.000
 23I  N21   C17  C18   111.67  3.000
 23I  H17   C17  C16   108.60  3.000
 23I  C18   C17  C16   112.45  3.000
 23I  N21   C17  C16   107.53  3.000
 23I  H183  C18  H182  108.01  3.000
 23I  H183  C18  H181  108.20  3.000
 23I  H182  C18  H181  108.27  3.000
 23I  H183  C18  C17   109.98  3.000
 23I  H182  C18  C17   110.82  3.000
 23I  H181  C18  C17   111.45  3.000
 23I  HN21  N21  C17   116.60  3.000
 23I  HN21  N21  C21   118.07  3.000
 23I  C17   N21  C21   123.91  3.000
 23I  C28   C23  C24   119.62  3.000
 23I  C28   C23  C21   121.74  3.000
 23I  C24   C23  C21   118.65  3.000
 23I  N22   C25  C26   120.86  3.000
 23I  C26   C25  C24   120.14  3.000
 23I  N22   C25  C24   119.00  3.000
 23I  H26   C26  C25   120.42  3.000
 23I  H26   C26  C27   119.65  3.000
 23I  C25   C26  C27   119.93  3.000
 23I  H28   C28  C23   120.16  3.000
 23I  H28   C28  C27   119.45  3.000
 23I  C23   C28  C27   120.39  3.000
 23I  S2    N22  C29   116.97  3.000
 23I  S2    N22  C25   115.86  3.000
 23I  C29   N22  C25   117.37  3.000
 23I  H293  C29  H292  107.88  3.000
 23I  H293  C29  H291  108.99  3.000
 23I  H292  C29  H291  108.43  3.000
 23I  H293  C29  N22   109.85  3.000
 23I  H292  C29  N22   107.71  3.000
 23I  H291  C29  N22   113.81  3.000
 23I  O24   S2   O23   119.41  3.000
 23I  O24   S2   N22   107.16  3.000
 23I  O23   S2   N22   106.74  3.000
 23I  O24   S2   C20   108.65  3.000
 23I  O23   S2   C20   108.31  3.000
 23I  N22   S2   C20   105.76  3.000
 23I  HN3   N3   C31   116.48  3.000
 23I  HN3   N3   C22   118.18  3.000
 23I  C31   N3   C22   125.26  3.000
 23I  H363  C36  H362  107.49  3.000
 23I  H363  C36  H361  107.86  3.000
 23I  H362  C36  H361  107.11  3.000
 23I  H363  C36  C34   111.59  3.000
 23I  H362  C36  C34   110.26  3.000
 23I  H361  C36  C34   112.31  3.000
 23I  H372  C37  H371  106.09  3.000
 23I  H372  C37  C38   109.90  3.000
 23I  H371  C37  C38   108.28  3.000
 23I  H372  C37  C32   108.39  3.000
 23I  H371  C37  C32   108.32  3.000
 23I  C38   C37  C32   115.45  3.000
 23I  H38   C38  C39   108.52  3.000
 23I  H38   C38  C37   109.10  3.000
 23I  C39   C38  C37   112.56  3.000
 23I  H38   C38  C30   108.53  3.000
 23I  C39   C38  C30   110.68  3.000
 23I  C37   C38  C30   107.36  3.000
 23I  H393  C39  H392  107.87  3.000
 23I  H393  C39  H391  108.11  3.000
 23I  H392  C39  H391  107.23  3.000
 23I  H393  C39  C38   111.27  3.000
 23I  H392  C39  C38   110.97  3.000
 23I  H391  C39  C38   111.22  3.000
 23I  HO31  O31  C32   108.61  3.000
 23I  HN4   N4   C41   117.66  3.000
 23I  HN4   N4   C30   118.51  3.000
 23I  C41   N4   C30   123.69  3.000
 23I  H41   C41  C45   108.89  3.000
 23I  H41   C41  C42   107.78  3.000
 23I  C45   C41  C42   110.52  3.000
 23I  H41   C41  N4    107.16  3.000
 23I  C42   C41  N4    112.90  3.000
 23I  C45   C41  N4    109.44  3.000
 23I  H42   C42  C44   107.90  3.000
 23I  H42   C42  C43   107.55  3.000
 23I  C44   C42  C43   111.08  3.000
 23I  H42   C42  C41   106.49  3.000
 23I  C44   C42  C41   112.89  3.000
 23I  C43   C42  C41   110.64  3.000
 23I  H433  C43  H432  108.00  3.000
 23I  H433  C43  H431  107.88  3.000
 23I  H432  C43  H431  107.51  3.000
 23I  H433  C43  C42   110.27  3.000
 23I  H432  C43  C42   110.64  3.000
 23I  H431  C43  C42   112.38  3.000
 23I  H443  C44  H442  106.90  3.000
 23I  H443  C44  H441  107.98  3.000
 23I  H442  C44  H441  107.23  3.000
 23I  H443  C44  C42   111.95  3.000
 23I  H442  C44  C42   110.62  3.000
 23I  H441  C44  C42   111.91  3.000
 23I  N5    C45  C41   114.37  3.000
 23I  N5    C45  O4    123.84  3.000
 23I  C41   C45  O4    121.74  3.000
 23I  HN5   N5   C51   117.30  3.000
 23I  HN5   N5   C45   118.35  3.000
 23I  C51   N5   C45   124.05  3.000
 23I  H51   C51  C52   108.75  3.000
 23I  H51   C51  C53   108.71  3.000
 23I  C52   C51  C53   111.81  3.000
 23I  H51   C51  N5    106.86  3.000
 23I  C53   C51  N5    109.25  3.000
 23I  C52   C51  N5    111.31  3.000
 23I  H533  C53  H532  108.33  3.000
 23I  H533  C53  H531  108.09  3.000
 23I  H532  C53  H531  107.53  3.000
 23I  H533  C53  C51   111.41  3.000
 23I  H532  C53  C51   111.15  3.000
 23I  H531  C53  C51   110.19  3.000
 23I  H523  C52  H522  107.92  3.000
 23I  H523  C52  H521  108.30  3.000
 23I  H522  C52  H521  107.99  3.000
 23I  H523  C52  C51   110.89  3.000
 23I  H522  C52  C51   110.51  3.000
 23I  H521  C52  C51   111.11  3.000
 23I  H332  C33  H331  105.92  3.000
 23I  H332  C33  C34   107.62  3.000
 23I  H331  C33  C34   109.25  3.000
 23I  H332  C33  C31   106.47  3.000
 23I  H331  C33  C31   109.84  3.000
 23I  C34   C33  C31   117.11  3.000
 23I  H34   C34  C36   106.46  3.000
 23I  H34   C34  C35   107.29  3.000
 23I  C36   C34  C35   110.71  3.000
 23I  H34   C34  C33   104.77  3.000
 23I  C35   C34  C33   112.66  3.000
 23I  C36   C34  C33   114.32  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
 23I  CONST_01  C14   C15  C16  C11    0.00   0.0  0
 23I  CONST_02  C14   C13  C12  C11    0.00   0.0  0
 23I  CONST_03  C15   C16  C11  C12    0.00   0.0  0
 23I  CONST_04  C15   C14  C13  C12    0.00   0.0  0
 23I  CONST_05  C16   C11  C12  C13    0.00   0.0  0
 23I  CONST_06  C16   C15  C14  C13    0.00   0.0  0
 23I  CONST_07  C27   C26  C25  C24    0.00   0.0  0
 23I  CONST_08  C27   C28  C23  C24    0.00   0.0  0
 23I  CONST_09  C26   C25  C24  C23    0.00   0.0  0
 23I  CONST_10  C26   C27  C28  C23    0.00   0.0  0
 23I  CONST_11  C28   C23  C24  C25    0.00   0.0  0
 23I  CONST_12  C28   C27  C26  C25    0.00   0.0  0
 23I  CONST_13  C17   C16  C11  C12  180.00   0.0  0
 23I  CONST_14  C17   C16  C15  C14  180.00   0.0  0
 23I  CONST_15  C25   C24  C23  C21  180.00   0.0  0
 23I  CONST_16  C27   C28  C23  C21  180.00   0.0  0
 23I  CONST_17  C25   C26  C27  C22  180.00   0.0  0
 23I  CONST_18  C23   C28  C27  C22  180.00   0.0  0
 23I  CONST_19  N22   C25  C26  C27  180.00   0.0  0
 23I  CONST_20  N22   C25  C24  C23  180.00   0.0  0
 23I  CONST_21  H15   C15  C16  C11  180.00   0.0  0
 23I  CONST_22  H13   C13  C12  C11  180.00   0.0  0
 23I  CONST_23  H14   C14  C13  C12  180.00   0.0  0
 23I  CONST_24  H11   C11  C12  C13  180.00   0.0  0
 23I  CONST_25  H12   C12  C13  C14  180.00   0.0  0
 23I  CONST_26  H26   C26  C25  C24  180.00   0.0  0
 23I  CONST_27  H28   C28  C23  C24  180.00   0.0  0
 23I  CONST_28  H24   C24  C25  C26  180.00   0.0  0
 23I  CONST_33  C31   N3   C22  C27  180.00   0.0  0
 23I  CONST_34  C23   C21  N21  C17  180.00   0.0  0
 23I  CONST_35  HN3   N3   C22  C27    0.00   0.0  0
 23I  CONST_36  HN21  N21  C21  C23    0.00   0.0  0
 23I  CONST_37  C51   N5   C45  O4     0.00   0.0  0
 23I  CONST_38  O22   C22  N3   C31    0.00   0.0  0
 23I  CONST_39  O21   C21  N21  C17    0.00   0.0  0
 23I  CONST_40  C41   N4   C30  C38  180.00   0.0  0
 23I  CONST_41  C41   N4   C30  O32    0.00   0.0  0
 23I  CONST_42  C51   N5   C45  C41  180.00   0.0  0
 23I  CONST_43  HN5   N5   C45  O4   180.00   0.0  0
 23I  CONST_44  HN4   N4   C30  C38    0.00   0.0  0
 23I  Var_01    O21   C21  C23  C24  -32.48  30.0  2
 23I  Var_02    O22   C22  C27  C26  -39.29  30.0  2
 23I  Var_03    C25   N22  S2   C20  -73.76  30.0  2
 23I  Var_04    H291  C29  N22  C25   74.84  30.0  3
 23I  Var_05    C36   C34  C33  C31   77.02  30.0  3
 23I  Var_06    C52   C51  N5   C45   87.14  30.0  3
 23I  Var_07    H361  C36  C34  C33  -71.65  30.0  3
 23I  Var_08    H351  C35  C34  C33   71.89  30.0  3
 23I  Var_09    H201  C20  S2   N22  -61.82  30.0  3
 23I  Var_10    H431  C43  C42  C41  -52.23  30.0  3
 23I  Var_11    H441  C44  C42  C41   62.34  30.0  3
 23I  Var_12    H521  C52  C51  N5   -57.96  30.0  3
 23I  Var_13    H531  C53  C51  N5   178.10  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
 23I  chir_01  C31  N3   C32  C33  positiv
 23I  chir_02  C32  O31  C31  C37  positiv
 23I  chir_03  C17  C16  N21  C18  positiv
 23I  chir_04  C38  C30  C37  C39  negativ
 23I  chir_05  C41  N4   C42  C45  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
 23I  plan-1  C11   0.020
 23I  plan-1  C12   0.020
 23I  plan-1  C13   0.020
 23I  plan-1  C14   0.020
 23I  plan-1  C15   0.020
 23I  plan-1  C16   0.020
 23I  plan-1  C17   0.020
 23I  plan-1  H11   0.020
 23I  plan-1  H12   0.020
 23I  plan-1  H13   0.020
 23I  plan-1  H14   0.020
 23I  plan-1  H15   0.020
 23I  plan-2  C21   0.020
 23I  plan-2  C22   0.020
 23I  plan-2  C24   0.020
 23I  plan-2  C27   0.020
 23I  plan-2  C23   0.020
 23I  plan-2  C25   0.020
 23I  plan-2  C26   0.020
 23I  plan-2  C28   0.020
 23I  plan-2  N22   0.020
 23I  plan-2  H24   0.020
 23I  plan-2  H26   0.020
 23I  plan-2  H28   0.020
 23I  plan-3  C21   0.020
 23I  plan-3  C17   0.020
 23I  plan-3  N21   0.020
 23I  plan-3  O21   0.020
 23I  plan-3  C23   0.020
 23I  plan-3  HN21  0.020
 23I  plan-4  C22   0.020
 23I  plan-4  C27   0.020
 23I  plan-4  C31   0.020
 23I  plan-4  O22   0.020
 23I  plan-4  N3    0.020
 23I  plan-4  HN3   0.020
 23I  plan-5  C30   0.020
 23I  plan-5  C38   0.020
 23I  plan-5  O32   0.020
 23I  plan-5  N4    0.020
 23I  plan-5  C41   0.020
 23I  plan-5  HN4   0.020
 23I  plan-6  O4    0.020
 23I  plan-6  C41   0.020
 23I  plan-6  C45   0.020
 23I  plan-6  N5    0.020
 23I  plan-6  C51   0.020
 23I  plan-6  HN5   0.020
 23I  plan-7  C25   0.020
 23I  plan-7  N22   0.020
 23I  plan-7  C29   0.020
 23I  plan-7  S2    0.020

