# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 01:10:09 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC[C@H](O)[C@H]4C3
#
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
 G89  G89  '(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate'  peptide  80  40  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G89
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
 G89  C21   C  C     0   0.767  -1.7447  -0.6641   0.1063
 G89  O22   O  O     0  -0.510  -1.7794  -0.7245   1.3167
 G89  O23   O  O2    0  -0.502  -2.6926  -0.0897  -0.6447
 G89  C24   C  CH1   0   0.051  -3.8136   0.4943   0.0132
 G89  C25   C  CH2   0  -0.530  -3.4912   1.7568   0.8227
 G89  C26   C  CH1   0   0.063  -4.7390   2.6316   0.7015
 G89  O27   O  O2    0  -0.494  -4.4477   3.8643   0.0628
 G89  C28   C  CH2   0  -0.208  -5.6623   4.3038  -0.4970
 G89  C29   C  CH1   0   0.035  -6.3360   3.0498  -1.0874
 G89  C30   C  CH1   0  -0.327  -5.7057   1.9190  -0.2665
 G89  C31   C  CH2   0  -0.464  -4.8041   0.9620  -1.0414
 G89  O41   O  OH1   0  -0.673  -7.7369   3.0533  -0.9513
 G89  N11   N  N     0  -0.595   4.0929  -0.7708  -0.2853
 G89  C12   C  CH2   0  -0.271   4.9404  -1.0291  -1.4448
 G89  C13   C  CH1   0  -0.247   5.8306  -2.2631  -1.3036
 G89  C14   C  CH3   0  -0.654   6.6117  -2.4536  -2.5996
 G89  C15   C  CH3   0  -0.660   6.7673  -2.1683  -0.1068
 G89  C16   C  CH2   0  -0.355   2.9321  -1.6145  -0.0408
 G89  C17   C  CH1   0   0.038   1.6605  -1.1443  -0.7508
 G89  O18   O  OH1   0  -0.657   1.7309  -1.2642  -2.1538
 G89  C19   C  CH1   0  -0.088   0.4080  -1.8165  -0.1691
 G89  N20   N  NH1   0  -0.661  -0.7611  -1.1439  -0.6774
 G89  C32   C  CH2   0  -0.557   0.3374  -3.3271  -0.4443
 G89  C33   C  CR16  0  -0.303  -2.0682  -4.0755  -0.4506
 G89  C34   C  CR16  0  -0.239  -3.1839  -4.6020   0.1869
 G89  C35   C  CR16  0  -0.273  -3.1002  -5.0196   1.5082
 G89  C36   C  CR16  0  -0.241  -1.8922  -4.9091   2.1852
 G89  C37   C  CR16  0  -0.302  -0.7816  -4.3778   1.5448
 G89  C38   C  CR6   0   0.158  -0.8549  -3.9519   0.2209
 G89  S8    S  S     0   1.385   4.4323   0.4079   0.8063
 G89  O9    O  OS    0  -0.656   5.6044   1.1221   0.3213
 G89  O10   O  OS    0  -0.658   4.4633  -0.1554   2.1507
 G89  C5    C  CR6   0  -0.231   3.0328   1.4782   0.7310
 G89  C6    C  CR16  0  -0.208   2.8878   2.3169  -0.3651
 G89  C4    C  CR16  0  -0.229   2.0271   1.3915   1.6886
 G89  C7    C  CR16  0  -0.365   1.7359   3.0688  -0.5176
 G89  C3    C  CR16  0  -0.321   0.8733   2.1326   1.5364
 G89  C2    C  CR6   0   0.406   0.7147   2.9742   0.4314
 G89  O39   O  O2    0  -0.463  -0.4377   3.6464   0.3635
 G89  C40   C  CH3   0  -0.448  -0.7247   4.4205  -0.7884
 G89  H24   H  HCH1  0   0.239  -4.2872  -0.2535   0.6575
 G89  H25   H  HCH2  0   0.253  -3.2387   1.5301   1.8563
 G89  H25A  H  HCH2  0   0.265  -2.6343   2.2714   0.3840
 G89  H26   H  HCH1  0   0.231  -5.2086   2.8191   1.6757
 G89  H28   H  HCH2  0   0.201  -6.3271   4.7309   0.2685
 G89  H28A  H  HCH2  0   0.237  -5.4492   5.0776  -1.2366
 G89  H29   H  HCH1  0   0.219  -6.0567   2.9431  -2.1429
 G89  H30   H  HCH1  0   0.263  -6.4739   1.3644   0.2775
 G89  H31   H  HCH2  0   0.236  -4.2653   1.5017  -1.8266
 G89  H31A  H  HCH2  0   0.255  -5.3472   0.1419  -1.5122
 G89  HO41  H  HOH1  0   0.452  -8.0943   3.7354  -1.5281
 G89  H12   H  HCH2  0   0.251   4.2927  -1.1374  -2.3156
 G89  H12A  H  HCH2  0   0.258   5.5617  -0.1539  -1.6316
 G89  H13   H  HCH1  0   0.224   5.1880  -3.1412  -1.1702
 G89  H14   H  HCH3  0   0.218   7.3023  -1.6231  -2.7662
 G89  H14A  H  HCH3  0   0.233   7.2012  -3.3705  -2.5685
 G89  H14B  H  HCH3  0   0.228   5.9497  -2.5151  -3.4654
 G89  H15   H  HCH3  0   0.225   6.2222  -2.0979   0.8349
 G89  H15A  H  HCH3  0   0.231   7.4040  -3.0521  -0.0472
 G89  H15B  H  HCH3  0   0.217   7.4169  -1.2943  -0.1865
 G89  H16   H  HCH2  0   0.272   3.1905  -2.6344  -0.3376
 G89  H16A  H  HCH2  0   0.275   2.7406  -1.6731   1.0330
 G89  H17   H  HCH1  0   0.259   1.5400  -0.0762  -0.5617
 G89  HO18  H  HOH1  0   0.451   1.9217  -2.1787  -2.3890
 G89  H19   H  HCH1  0   0.267   0.4296  -1.6599   0.9113
 G89  HN20  H  HNH1  0   0.392  -0.8562  -1.0602  -1.6781
 G89  H32   H  HCH2  0   0.251   0.2894  -3.5025  -1.5225
 G89  H32A  H  HCH2  0   0.265   1.2523  -3.8050  -0.0845
 G89  H33   H  HCR6  0   0.243  -2.1431  -3.7616  -1.4850
 G89  H34   H  HCR6  0   0.251  -4.1194  -4.6887  -0.3513
 G89  H35   H  HCR6  0   0.252  -3.9681  -5.4337   2.0051
 G89  H36   H  HCR6  0   0.251  -1.8130  -5.2384   3.2136
 G89  H37   H  HCR6  0   0.243   0.1564  -4.2969   2.0827
 G89  H6    H  HCR6  0   0.285   3.6617   2.3881  -1.1183
 G89  H4    H  HCR6  0   0.285   2.1270   0.7382   2.5448
 G89  H7    H  HCR6  0   0.296   1.6499   3.7176  -1.3779
 G89  H3    H  HCR6  0   0.278   0.0803   2.0597   2.2691
 G89  H40   H  HCH3  0   0.241  -0.0346   5.2600  -0.8956
 G89  H40A  H  HCH3  0   0.235  -0.6974   3.8159  -1.6978
 G89  H40B  H  HCH3  0   0.265  -1.7333   4.8011  -0.6514

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
 G89  C2   C3    aromatic  1.398  0.020  1.398
 G89  C2   C7    aromatic  1.397  0.020  1.397
 G89  C2   O39   single    1.336  0.020  1.336
 G89  C3   C4    aromatic  1.380  0.020  1.380
 G89  C4   C5    aromatic  1.391  0.020  1.391
 G89  C5   C6    aromatic  1.388  0.020  1.388
 G89  C5   S8    single    1.763  0.020  1.763
 G89  C6   C7    aromatic  1.384  0.020  1.384
 G89  S8   O9    double    1.456  0.020  1.456
 G89  S8   O10   double    1.458  0.020  1.458
 G89  S8   N11   single    1.642  0.020  1.642
 G89  N11  C12   single    1.459  0.020  1.459
 G89  N11  C16   single    1.456  0.020  1.456
 G89  C12  C13   single    1.528  0.020  1.528
 G89  C13  C14   single    1.525  0.020  1.525
 G89  C13  C15   single    1.523  0.020  1.523
 G89  C16  C17   single    1.530  0.020  1.530
 G89  C17  O18   single    1.410  0.020  1.410
 G89  C17  C19   single    1.536  0.020  1.536
 G89  C19  N20   single    1.441  0.020  1.441
 G89  C19  C32   single    1.537  0.020  1.537
 G89  N20  C21   single    1.346  0.020  1.346
 G89  C21  O22   double    1.212  0.020  1.212
 G89  C21  O23   single    1.339  0.020  1.339
 G89  O23  C24   single    1.425  0.020  1.425
 G89  C24  C25   single    1.534  0.020  1.534
 G89  C24  C31   single    1.520  0.020  1.520
 G89  C25  C26   single    1.529  0.020  1.529
 G89  C26  O27   single    1.419  0.020  1.419
 G89  C26  C30   single    1.542  0.020  1.542
 G89  O27  C28   single    1.408  0.020  1.408
 G89  C28  C29   single    1.541  0.020  1.541
 G89  C29  C30   single    1.533  0.020  1.533
 G89  C29  O41   single    1.408  0.020  1.408
 G89  C30  C31   single    1.526  0.020  1.526
 G89  C32  C38   single    1.501  0.020  1.501
 G89  C33  C34   aromatic  1.389  0.020  1.389
 G89  C33  C38   aromatic  1.392  0.020  1.392
 G89  C34  C35   aromatic  1.388  0.020  1.388
 G89  C35  C36   aromatic  1.389  0.020  1.389
 G89  C36  C37   aromatic  1.388  0.020  1.388
 G89  C37  C38   aromatic  1.393  0.020  1.393
 G89  O39  C40   single    1.417  0.020  1.417
 G89  C3   H3    single    0.930  0.020  1.080
 G89  C4   H4    single    0.930  0.020  1.080
 G89  C6   H6    single    0.930  0.020  1.080
 G89  C7   H7    single    0.930  0.020  1.080
 G89  C12  H12   single    0.970  0.020  1.090
 G89  C12  H12A  single    0.970  0.020  1.090
 G89  C13  H13   single    0.970  0.020  1.090
 G89  C14  H14   single    0.970  0.020  1.090
 G89  C14  H14A  single    0.970  0.020  1.090
 G89  C14  H14B  single    0.970  0.020  1.090
 G89  C15  H15   single    0.970  0.020  1.090
 G89  C15  H15A  single    0.970  0.020  1.090
 G89  C15  H15B  single    0.970  0.020  1.090
 G89  C16  H16   single    0.970  0.020  1.090
 G89  C16  H16A  single    0.970  0.020  1.090
 G89  C17  H17   single    0.970  0.020  1.090
 G89  O18  HO18  single    0.850  0.020  0.980
 G89  C19  H19   single    0.970  0.020  1.090
 G89  N20  HN20  single    0.860  0.020  1.020
 G89  C24  H24   single    0.970  0.020  1.090
 G89  C25  H25   single    0.970  0.020  1.090
 G89  C25  H25A  single    0.970  0.020  1.090
 G89  C26  H26   single    0.970  0.020  1.090
 G89  C28  H28   single    0.970  0.020  1.090
 G89  C28  H28A  single    0.970  0.020  1.090
 G89  C29  H29   single    0.970  0.020  1.090
 G89  C30  H30   single    0.970  0.020  1.090
 G89  C31  H31   single    0.970  0.020  1.090
 G89  C31  H31A  single    0.970  0.020  1.090
 G89  C32  H32   single    0.970  0.020  1.090
 G89  C32  H32A  single    0.970  0.020  1.090
 G89  C33  H33   single    0.930  0.020  1.080
 G89  C34  H34   single    0.930  0.020  1.080
 G89  C35  H35   single    0.930  0.020  1.080
 G89  C36  H36   single    0.930  0.020  1.080
 G89  C37  H37   single    0.930  0.020  1.080
 G89  C40  H40   single    0.970  0.020  1.090
 G89  C40  H40A  single    0.970  0.020  1.090
 G89  C40  H40B  single    0.970  0.020  1.090
 G89  O41  HO41  single    0.850  0.020  0.980

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
 G89  N20   C21  O23   110.10  3.000
 G89  O23   C21  O22   124.13  3.000
 G89  N20   C21  O22   125.76  3.000
 G89  C24   O23  C21   118.28  3.000
 G89  H24   C24  C31   109.66  3.000
 G89  H24   C24  C25   110.03  3.000
 G89  C31   C24  C25   104.46  3.000
 G89  H24   C24  O23   109.39  3.000
 G89  C31   C24  O23   108.56  3.000
 G89  C25   C24  O23   114.56  3.000
 G89  H25A  C25  H25   107.33  3.000
 G89  H25A  C25  C26   109.82  3.000
 G89  H25   C25  C26   112.59  3.000
 G89  H25A  C25  C24   109.93  3.000
 G89  H25   C25  C24   112.25  3.000
 G89  C26   C25  C24   104.93  3.000
 G89  H26   C26  C30   111.58  3.000
 G89  H26   C26  O27   109.82  3.000
 G89  C30   C26  O27   104.33  3.000
 G89  H26   C26  C25   112.13  3.000
 G89  C30   C26  C25   107.27  3.000
 G89  O27   C26  C25   111.43  3.000
 G89  C28   O27  C26   105.85  3.000
 G89  H28A  C28  H28   108.32  3.000
 G89  H28A  C28  C29   113.74  3.000
 G89  H28   C28  C29   108.56  3.000
 G89  H28A  C28  O27   108.80  3.000
 G89  H28   C28  O27   111.46  3.000
 G89  C29   C28  O27   105.99  3.000
 G89  H29   C29  O41   110.29  3.000
 G89  H29   C29  C30   109.81  3.000
 G89  O41   C29  C30   111.06  3.000
 G89  H29   C29  C28   109.66  3.000
 G89  O41   C29  C28   113.33  3.000
 G89  C30   C29  C28   102.44  3.000
 G89  H30   C30  C31   110.48  3.000
 G89  H30   C30  C29   110.61  3.000
 G89  C31   C30  C29   115.70  3.000
 G89  H30   C30  C26   111.27  3.000
 G89  C31   C30  C26   103.77  3.000
 G89  C29   C30  C26   104.66  3.000
 G89  H31A  C31  H31   107.83  3.000
 G89  H31A  C31  C30   113.36  3.000
 G89  H31   C31  C30   110.23  3.000
 G89  H31A  C31  C24   113.11  3.000
 G89  H31   C31  C24   109.18  3.000
 G89  C30   C31  C24   103.04  3.000
 G89  HO41  O41  C29   108.27  3.000
 G89  S8    N11  C16   117.98  3.000
 G89  C16   N11  C12   119.60  3.000
 G89  S8    N11  C12   122.36  3.000
 G89  H12A  C12  H12   106.35  3.000
 G89  H12A  C12  C13   109.41  3.000
 G89  H12   C12  C13   109.85  3.000
 G89  H12A  C12  N11   108.98  3.000
 G89  H12   C12  N11   107.89  3.000
 G89  C13   C12  N11   114.07  3.000
 G89  H13   C13  C15   108.35  3.000
 G89  H13   C13  C14   107.67  3.000
 G89  C15   C13  C14   111.14  3.000
 G89  H13   C13  C12   108.46  3.000
 G89  C15   C13  C12   112.37  3.000
 G89  C14   C13  C12   108.70  3.000
 G89  H14B  C14  H14A  107.64  3.000
 G89  H14B  C14  H14   107.76  3.000
 G89  H14A  C14  H14   107.55  3.000
 G89  H14B  C14  C13   111.75  3.000
 G89  H14A  C14  C13   110.96  3.000
 G89  H14   C14  C13   110.99  3.000
 G89  H15B  C15  H15A  107.77  3.000
 G89  H15B  C15  H15   107.99  3.000
 G89  H15A  C15  H15   107.27  3.000
 G89  H15B  C15  C13   111.01  3.000
 G89  H15A  C15  C13   110.58  3.000
 G89  H15   C15  C13   112.04  3.000
 G89  H16A  C16  H16   104.97  3.000
 G89  H16A  C16  C17   109.08  3.000
 G89  H16   C16  C17   110.92  3.000
 G89  H16A  C16  N11   109.63  3.000
 G89  H16   C16  N11   107.85  3.000
 G89  C17   C16  N11   113.99  3.000
 G89  H17   C17  C19   105.83  3.000
 G89  H17   C17  O18   105.14  3.000
 G89  C19   C17  O18   112.36  3.000
 G89  H17   C17  C16   108.18  3.000
 G89  C19   C17  C16   111.55  3.000
 G89  O18   C17  C16   113.21  3.000
 G89  HO18  O18  C17   109.48  3.000
 G89  H19   C19  C32   108.60  3.000
 G89  H19   C19  N20   107.34  3.000
 G89  C32   C19  N20   110.99  3.000
 G89  H19   C19  C17   107.21  3.000
 G89  C32   C19  C17   113.57  3.000
 G89  N20   C19  C17   108.88  3.000
 G89  HN20  N20  C19   117.71  3.000
 G89  HN20  N20  C21   118.63  3.000
 G89  C19   N20  C21   123.62  3.000
 G89  H32A  C32  H32   106.93  3.000
 G89  H32A  C32  C38   109.68  3.000
 G89  H32   C32  C38   109.58  3.000
 G89  H32A  C32  C19   109.41  3.000
 G89  H32   C32  C19   109.64  3.000
 G89  C38   C32  C19   111.48  3.000
 G89  H33   C33  C38   119.66  3.000
 G89  H33   C33  C34   119.51  3.000
 G89  C38   C33  C34   120.83  3.000
 G89  H34   C34  C35   120.08  3.000
 G89  H34   C34  C33   119.75  3.000
 G89  C35   C34  C33   120.17  3.000
 G89  H35   C35  C36   120.26  3.000
 G89  H35   C35  C34   120.24  3.000
 G89  C36   C35  C34   119.50  3.000
 G89  H36   C36  C37   119.75  3.000
 G89  H36   C36  C35   120.15  3.000
 G89  C37   C36  C35   120.09  3.000
 G89  H37   C37  C38   119.62  3.000
 G89  H37   C37  C36   119.47  3.000
 G89  C38   C37  C36   120.91  3.000
 G89  C37   C38  C33   118.50  3.000
 G89  C37   C38  C32   120.44  3.000
 G89  C33   C38  C32   121.02  3.000
 G89  C5    S8   O10   106.90  3.000
 G89  O10   S8   O9    118.66  3.000
 G89  C5    S8   O9    109.09  3.000
 G89  O10   S8   N11   109.88  3.000
 G89  O9    S8   N11   107.28  3.000
 G89  C5    S8   N11   104.08  3.000
 G89  C4    C5   C6    120.38  3.000
 G89  C6    C5   S8    118.91  3.000
 G89  C4    C5   S8    120.43  3.000
 G89  H6    C6   C7    118.86  3.000
 G89  H6    C6   C5    120.98  3.000
 G89  C7    C6   C5    120.16  3.000
 G89  H4    C4   C3    119.27  3.000
 G89  H4    C4   C5    121.04  3.000
 G89  C3    C4   C5    119.67  3.000
 G89  H7    C7   C2    121.54  3.000
 G89  H7    C7   C6    118.68  3.000
 G89  C2    C7   C6    119.78  3.000
 G89  H3    C3   C2    119.51  3.000
 G89  H3    C3   C4    120.13  3.000
 G89  C2    C3   C4    120.36  3.000
 G89  O39   C2   C3    116.17  3.000
 G89  O39   C2   C7    124.19  3.000
 G89  C3    C2   C7    119.65  3.000
 G89  C40   O39  C2    119.40  3.000
 G89  H40B  C40  H40A  108.78  3.000
 G89  H40B  C40  H40   109.25  3.000
 G89  H40A  C40  H40   109.14  3.000
 G89  H40B  C40  O39   106.07  3.000
 G89  H40A  C40  O39   111.67  3.000
 G89  H40   C40  O39   111.82  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
 G89  CONST_01  C36  C35  C34  C33     0.00   0.0  0
 G89  CONST_02  C36  C37  C38  C33     0.00   0.0  0
 G89  CONST_03  C37  C38  C33  C34     0.00   0.0  0
 G89  CONST_04  C37  C36  C35  C34     0.00   0.0  0
 G89  CONST_05  C38  C33  C34  C35     0.00   0.0  0
 G89  CONST_06  C38  C37  C36  C35     0.00   0.0  0
 G89  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 G89  CONST_08  C2   C7   C6   C5      0.00   0.0  0
 G89  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 G89  CONST_10  C3   C2   C7   C6      0.00   0.0  0
 G89  CONST_11  C7   C2   C3   C4      0.00   0.0  0
 G89  CONST_12  C7   C6   C5   C4      0.00   0.0  0
 G89  CONST_13  C34  C33  C38  C32   180.00   0.0  0
 G89  CONST_14  C36  C37  C38  C32   180.00   0.0  0
 G89  CONST_15  C3   C4   C5   S8    180.00   0.0  0
 G89  CONST_16  C7   C6   C5   S8    180.00   0.0  0
 G89  CONST_17  O39  C2   C7   C6    180.00   0.0  0
 G89  CONST_18  O39  C2   C3   C4    180.00   0.0  0
 G89  CONST_19  H35  C35  C34  C33   180.00   0.0  0
 G89  CONST_20  H37  C37  C38  C33   180.00   0.0  0
 G89  CONST_21  H36  C36  C35  C34   180.00   0.0  0
 G89  CONST_22  H33  C33  C34  C35   180.00   0.0  0
 G89  CONST_23  H34  C34  C35  C36   180.00   0.0  0
 G89  CONST_24  H3   C3   C4   C5    180.00   0.0  0
 G89  CONST_25  H7   C7   C6   C5    180.00   0.0  0
 G89  CONST_26  H4   C4   C5   C6    180.00   0.0  0
 G89  CONST_27  H6   C6   C5   C4    180.00   0.0  0
 G89  Var_01    C29  C28  O27  C26   -40.84  30.0  1
 G89  Var_02    C4   C5   S8   N11    99.65  30.0  2
 G89  Var_03    C33  C38  C32  C19    91.79  30.0  2
 G89  Var_04    N20  C21  O23  C24  -179.21  30.0  1
 G89  Var_05    C5   S8   N11  C12   119.56  30.0  2
 G89  Var_06    H40  C40  O39  C2    -65.47  30.0  3
 G89  Var_07    C19  N20  C21  O22     0.34  30.0  1
 G89  Var_08    C14  C13  C12  N11   177.45  30.0  3
 G89  Var_09    C17  C16  N11  C12   -87.65  30.0  3
 G89  Var_10    S8   N11  C12  C13   103.47  30.0  2
 G89  Var_11    H14  C14  C13  C12    64.95  30.0  3
 G89  Var_12    H15  C15  C13  C12    61.70  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
 G89  chir_01  C24  O23  C25  C31  negativ
 G89  chir_02  C26  O27  C30  C25  negativ
 G89  chir_03  C29  O41  C30  C28  positiv
 G89  chir_04  C30  C31  C29  C26  positiv
 G89  chir_05  C17  C16  O18  C19  negativ
 G89  chir_06  C19  N20  C32  C17  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
 G89  plan-1  C32  0.020
 G89  plan-1  C33  0.020
 G89  plan-1  C34  0.020
 G89  plan-1  C35  0.020
 G89  plan-1  C36  0.020
 G89  plan-1  C37  0.020
 G89  plan-1  C38  0.020
 G89  plan-1  H33  0.020
 G89  plan-1  H34  0.020
 G89  plan-1  H35  0.020
 G89  plan-1  H36  0.020
 G89  plan-1  H37  0.020
 G89  plan-2  S8   0.020
 G89  plan-2  C5   0.020
 G89  plan-2  C6   0.020
 G89  plan-2  C4   0.020
 G89  plan-2  C7   0.020
 G89  plan-2  C3   0.020
 G89  plan-2  C2   0.020
 G89  plan-2  O39  0.020
 G89  plan-2  H6   0.020
 G89  plan-2  H4   0.020
 G89  plan-2  H7   0.020
 G89  plan-2  H3   0.020
 G89  plan-3  C21  0.020
 G89  plan-3  O22  0.020
 G89  plan-3  O23  0.020
 G89  plan-3  N20  0.020

