# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 16:22:31 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4
#
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
 A61  A61  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate'  ligand  81  42  .  2022-07-24  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_A61
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
 A61  C1    C  CR15  0  -0.201   1.5273  -2.7389   2.7687
 A61  N1    N  N     0  -0.375   1.0472  -3.1730   1.6581
 A61  S1    S  S2    0   0.249   0.5951  -1.5530   3.6140
 A61  C2    C  CR56  0   0.366  -0.1468  -2.5588   1.3822
 A61  C3    C  CR56  0  -0.222  -0.5706  -1.6300   2.3469
 A61  C4    C  CR16  0  -0.267  -1.7617  -0.9281   2.2153
 A61  C5    C  CR6   0  -0.221  -2.5150  -1.1749   1.0840
 A61  C6    C  CR16  0  -0.234  -2.1241  -2.1089   0.1142
 A61  C7    C  CR16  0  -0.297  -0.9425  -2.8002   0.2592
 A61  S8    S  S     0   1.392  -4.0148  -0.2641   0.8173
 A61  O9    O  OS    0  -0.645  -5.0080  -1.1763   0.2731
 A61  O10   O  OS    0  -0.651  -4.3106   0.4315   2.0628
 A61  N11   N  N     0  -0.593  -3.6258   0.8225  -0.3503
 A61  C12   C  CH2   0  -0.321  -4.3449   0.8956  -1.6267
 A61  C13   C  CH1   0  -0.202  -5.5032   1.9026  -1.6779
 A61  C14   C  CH2   0  -0.424  -6.6971   1.5012  -0.8069
 A61  C15   C  CH2   0  -0.440  -5.0746   3.3402  -1.3725
 A61  C16   C  CH2   0  -0.360  -2.4458   1.6434  -0.0981
 A61  C17   C  CH1   0   0.040  -1.1810   1.1764  -0.8347
 A61  C18   C  CH3   0  -0.676  -4.1190   3.9444  -2.3931
 A61  O18   O  OH1   0  -0.655  -1.0988   1.6693  -2.1554
 A61  C19   C  CH1   0  -0.118   0.0849   1.4847  -0.0266
 A61  C20   C  CH3   0  -0.671  -7.4770   0.3019  -1.3286
 A61  N20   N  NH1   0  -0.661   1.2324   0.9523  -0.7170
 A61  C21   C  C     0   0.775   2.2110   0.2756  -0.0851
 A61  O22   O  O     0  -0.478   2.1899  -0.0980   1.0646
 A61  O23   O  O2    0  -0.495   3.2317   0.0442  -0.9298
 A61  C24   C  CH1   0   0.035   4.3768  -0.5999  -0.4046
 A61  C25   C  CH2   0  -0.207   4.2069  -2.0928  -0.1270
 A61  O26   O  O2    0  -0.497   5.5334  -2.5889  -0.1559
 A61  C27   C  CH1   0   0.337   6.3092  -1.8417  -1.0558
 A61  O28   O  O2    0  -0.504   6.5564  -2.5697  -2.2265
 A61  C29   C  CH2   0  -0.172   6.1605  -1.8176  -3.3646
 A61  C30   C  CH2   0  -0.476   5.0423  -0.9133  -2.8769
 A61  C31   C  CH1   0  -0.441   5.4881  -0.6021  -1.4460
 A61  C32   C  CH2   0  -0.552   0.2667   2.9804   0.2842
 A61  C33   C  CR16  0  -0.308   2.7107   3.5367   0.5418
 A61  C34   C  CR16  0  -0.238   3.8537   3.6754   1.3186
 A61  C35   C  CR16  0  -0.272   3.7871   3.4971   2.6934
 A61  C36   C  CR16  0  -0.240   2.5708   3.1809   3.2859
 A61  C37   C  CR16  0  -0.278   1.4341   3.0378   2.5050
 A61  C38   C  CR6   0   0.149   1.4890   3.2134   1.1247
 A61  H1    H  HCR5  0   0.309   2.4644  -3.0797   3.1881
 A61  H4    H  HCR6  0   0.305  -2.0793  -0.2174   2.9662
 A61  H6    H  HCR6  0   0.290  -2.7428  -2.2854  -0.7559
 A61  H7    H  HCR6  0   0.281  -0.6285  -3.5197  -0.4848
 A61  H12   H  HCH2  0   0.270  -3.6061   1.1338  -2.3915
 A61  H12A  H  HCH2  0   0.270  -4.7120  -0.0974  -1.8848
 A61  H13   H  HCH1  0   0.217  -5.8428   1.8796  -2.7226
 A61  H14   H  HCH2  0   0.208  -6.3700   1.3276   0.2222
 A61  H14A  H  HCH2  0   0.224  -7.3788   2.3546  -0.7528
 A61  H15   H  HCH2  0   0.234  -5.9731   3.9621  -1.3410
 A61  H15A  H  HCH2  0   0.220  -4.6541   3.3927  -0.3633
 A61  H16   H  HCH2  0   0.279  -2.6695   2.6816  -0.3519
 A61  H16A  H  HCH2  0   0.274  -2.2625   1.6626   0.9779
 A61  H17   H  HCH1  0   0.266  -1.2235   0.0908  -0.9416
 A61  H18   H  HCH3  0   0.228  -4.5997   4.0265  -3.3693
 A61  H18A  H  HCH3  0   0.234  -3.8027   4.9441  -2.0939
 A61  H18B  H  HCH3  0   0.204  -3.2184   3.3471  -2.5351
 A61  HO18  H  HOH1  0   0.450  -1.0634   2.6316  -2.1406
 A61  H19   H  HCH1  0   0.279   0.0025   0.9462   0.9190
 A61  H20   H  HCH3  0   0.225  -8.3109   0.0609  -0.6681
 A61  H20A  H  HCH3  0   0.214  -7.8915   0.5111  -2.3166
 A61  H20B  H  HCH3  0   0.228  -6.8598  -0.5914  -1.4087
 A61  HN20  H  HNH1  0   0.392   1.3981   1.2652  -1.6615
 A61  H24   H  HCH1  0   0.263   4.7115  -0.0886   0.5028
 A61  H25   H  HCH2  0   0.255   3.7783  -2.3100   0.8488
 A61  H25A  H  HCH2  0   0.215   3.5719  -2.5596  -0.8914
 A61  H27   H  HCH1  0   0.225   7.2585  -1.6155  -0.5604
 A61  H29   H  HCH2  0   0.211   7.0031  -1.2303  -3.7476
 A61  H29A  H  HCH2  0   0.238   5.8475  -2.5075  -4.1494
 A61  H30   H  HCH2  0   0.261   4.9337  -0.0204  -3.4902
 A61  H30A  H  HCH2  0   0.247   4.0911  -1.4490  -2.8954
 A61  H31   H  HCH1  0   0.287   6.0923   0.3055  -1.4121
 A61  H32   H  HCH2  0   0.249   0.3430   3.5523  -0.6454
 A61  H32A  H  HCH2  0   0.270  -0.6181   3.3500   0.8088
 A61  H34   H  HCR6  0   0.250   4.7960   3.9281   0.8493
 A61  H35   H  HCR6  0   0.251   4.6759   3.6081   3.3015
 A61  H36   H  HCR6  0   0.249   2.5089   3.0448   4.3581
 A61  H37   H  HCR6  0   0.235   0.4909   2.7809   2.9745
 A61  H33   H  HCR6  0   0.244   2.7713   3.6820  -0.5305

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
 A61  C1   N1    aromatic  1.285  0.020  1.285
 A61  C1   S1    aromatic  1.729  0.020  1.729
 A61  N1   C2    aromatic  1.371  0.020  1.371
 A61  S1   C3    aromatic  1.724  0.020  1.724
 A61  C2   C3    aromatic  1.405  0.020  1.405
 A61  C2   C7    aromatic  1.397  0.020  1.397
 A61  C3   C4    aromatic  1.389  0.020  1.389
 A61  C4   C5    aromatic  1.381  0.020  1.381
 A61  C5   C6    aromatic  1.402  0.020  1.402
 A61  C5   S8    single    1.775  0.020  1.775
 A61  C6   C7    aromatic  1.377  0.020  1.377
 A61  S8   O9    double    1.454  0.020  1.454
 A61  S8   O10   double    1.457  0.020  1.457
 A61  S8   N11   single    1.642  0.020  1.642
 A61  N11  C12   single    1.467  0.020  1.467
 A61  N11  C16   single    1.459  0.020  1.459
 A61  C12  C13   single    1.536  0.020  1.536
 A61  C13  C14   single    1.531  0.020  1.531
 A61  C13  C15   single    1.531  0.020  1.531
 A61  C14  C20   single    1.523  0.020  1.523
 A61  C15  C18   single    1.523  0.020  1.523
 A61  C16  C17   single    1.536  0.020  1.536
 A61  C17  O18   single    1.412  0.020  1.412
 A61  C17  C19   single    1.533  0.020  1.533
 A61  C19  N20   single    1.441  0.020  1.441
 A61  C19  C32   single    1.538  0.020  1.538
 A61  N20  C21   single    1.347  0.020  1.347
 A61  C21  O22   double    1.209  0.020  1.209
 A61  C21  O23   single    1.345  0.020  1.345
 A61  O23  C24   single    1.415  0.020  1.415
 A61  C24  C25   single    1.528  0.020  1.528
 A61  C24  C31   single    1.523  0.020  1.523
 A61  C25  O26   single    1.416  0.020  1.416
 A61  O26  C27   single    1.404  0.020  1.404
 A61  C27  O28   single    1.401  0.020  1.401
 A61  C27  C31   single    1.537  0.020  1.537
 A61  O28  C29   single    1.421  0.020  1.421
 A61  C29  C30   single    1.519  0.020  1.519
 A61  C30  C31   single    1.531  0.020  1.531
 A61  C32  C38   single    1.502  0.020  1.502
 A61  C33  C34   aromatic  1.389  0.020  1.389
 A61  C33  C38   aromatic  1.392  0.020  1.392
 A61  C34  C35   aromatic  1.388  0.020  1.388
 A61  C35  C36   aromatic  1.389  0.020  1.389
 A61  C36  C37   aromatic  1.386  0.020  1.386
 A61  C37  C38   aromatic  1.393  0.020  1.393
 A61  C1   H1    single    0.930  0.020  1.080
 A61  C4   H4    single    0.930  0.020  1.080
 A61  C6   H6    single    0.930  0.020  1.080
 A61  C7   H7    single    0.930  0.020  1.080
 A61  C12  H12   single    0.970  0.020  1.090
 A61  C12  H12A  single    0.970  0.020  1.090
 A61  C13  H13   single    0.970  0.020  1.090
 A61  C14  H14   single    0.970  0.020  1.090
 A61  C14  H14A  single    0.970  0.020  1.090
 A61  C15  H15   single    0.970  0.020  1.090
 A61  C15  H15A  single    0.970  0.020  1.090
 A61  C16  H16   single    0.970  0.020  1.090
 A61  C16  H16A  single    0.970  0.020  1.090
 A61  C17  H17   single    0.970  0.020  1.090
 A61  C18  H18   single    0.970  0.020  1.090
 A61  C18  H18A  single    0.970  0.020  1.090
 A61  C18  H18B  single    0.970  0.020  1.090
 A61  O18  HO18  single    0.850  0.020  0.980
 A61  C19  H19   single    0.970  0.020  1.090
 A61  C20  H20   single    0.970  0.020  1.090
 A61  C20  H20A  single    0.970  0.020  1.090
 A61  C20  H20B  single    0.970  0.020  1.090
 A61  N20  HN20  single    0.860  0.020  1.020
 A61  C24  H24   single    0.970  0.020  1.090
 A61  C25  H25   single    0.970  0.020  1.090
 A61  C25  H25A  single    0.970  0.020  1.090
 A61  C27  H27   single    0.970  0.020  1.090
 A61  C29  H29   single    0.970  0.020  1.090
 A61  C29  H29A  single    0.970  0.020  1.090
 A61  C30  H30   single    0.970  0.020  1.090
 A61  C30  H30A  single    0.970  0.020  1.090
 A61  C31  H31   single    0.970  0.020  1.090
 A61  C32  H32   single    0.970  0.020  1.090
 A61  C32  H32A  single    0.970  0.020  1.090
 A61  C33  H33   single    0.930  0.020  1.080
 A61  C34  H34   single    0.930  0.020  1.080
 A61  C35  H35   single    0.930  0.020  1.080
 A61  C36  H36   single    0.930  0.020  1.080
 A61  C37  H37   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
 A61  H1    C1   S1    119.58  3.000
 A61  H1    C1   N1    123.51  3.000
 A61  S1    C1   N1    116.91  3.000
 A61  C2    N1   C1    110.36  3.000
 A61  C3    S1   C1     88.54  3.000
 A61  C7    C2   C3    119.63  3.000
 A61  C7    C2   N1    125.48  3.000
 A61  C3    C2   N1    114.89  3.000
 A61  C4    C3   C2    121.87  3.000
 A61  C4    C3   S1    128.84  3.000
 A61  C2    C3   S1    109.29  3.000
 A61  H4    C4   C5    121.72  3.000
 A61  H4    C4   C3    121.21  3.000
 A61  C5    C4   C3    117.06  3.000
 A61  S8    C5   C6    118.26  3.000
 A61  S8    C5   C4    119.48  3.000
 A61  C6    C5   C4    122.24  3.000
 A61  H6    C6   C7    119.57  3.000
 A61  H6    C6   C5    120.36  3.000
 A61  C7    C6   C5    120.06  3.000
 A61  H7    C7   C6    120.72  3.000
 A61  H7    C7   C2    120.16  3.000
 A61  C6    C7   C2    119.12  3.000
 A61  N11   S8   O10   109.88  3.000
 A61  N11   S8   O9    108.11  3.000
 A61  O10   S8   O9    118.74  3.000
 A61  N11   S8   C5    104.25  3.000
 A61  O10   S8   C5    106.75  3.000
 A61  O9    S8   C5    108.15  3.000
 A61  C16   N11  C12   121.25  3.000
 A61  C16   N11  S8    116.17  3.000
 A61  C12   N11  S8    122.39  3.000
 A61  H12A  C12  H12   105.15  3.000
 A61  H12A  C12  C13   109.61  3.000
 A61  H12   C12  C13   110.15  3.000
 A61  H12A  C12  N11   109.02  3.000
 A61  H12   C12  N11   106.81  3.000
 A61  C13   C12  N11   115.56  3.000
 A61  H13   C13  C15   107.21  3.000
 A61  H13   C13  C14   107.12  3.000
 A61  C15   C13  C14   110.55  3.000
 A61  H13   C13  C12   104.55  3.000
 A61  C15   C13  C12   113.45  3.000
 A61  C14   C13  C12   113.40  3.000
 A61  H14A  C14  H14   105.29  3.000
 A61  H14A  C14  C20   108.20  3.000
 A61  H14   C14  C20   110.52  3.000
 A61  H14A  C14  C13   108.03  3.000
 A61  H14   C14  C13   110.10  3.000
 A61  C20   C14  C13   114.26  3.000
 A61  H15A  C15  H15   105.18  3.000
 A61  H15A  C15  C18   110.96  3.000
 A61  H15   C15  C18   108.02  3.000
 A61  H15A  C15  C13   109.67  3.000
 A61  H15   C15  C13   108.05  3.000
 A61  C18   C15  C13   114.49  3.000
 A61  H16A  C16  H16   104.28  3.000
 A61  H16A  C16  C17   109.86  3.000
 A61  H16   C16  C17   110.26  3.000
 A61  H16A  C16  N11   108.42  3.000
 A61  H16   C16  N11   109.21  3.000
 A61  C17   C16  N11   114.32  3.000
 A61  H17   C17  C19   106.48  3.000
 A61  H17   C17  O18   104.94  3.000
 A61  C19   C17  O18   112.00  3.000
 A61  H17   C17  C16   108.49  3.000
 A61  C19   C17  C16   111.46  3.000
 A61  O18   C17  C16   112.97  3.000
 A61  H18B  C18  H18A  107.37  3.000
 A61  H18B  C18  H18   106.77  3.000
 A61  H18A  C18  H18   107.72  3.000
 A61  H18B  C18  C15   112.85  3.000
 A61  H18A  C18  C15   111.21  3.000
 A61  H18   C18  C15   110.66  3.000
 A61  HO18  O18  C17   109.67  3.000
 A61  H19   C19  C32   108.28  3.000
 A61  H19   C19  N20   107.03  3.000
 A61  C32   C19  N20   111.21  3.000
 A61  H19   C19  C17   107.17  3.000
 A61  C32   C19  C17   113.55  3.000
 A61  N20   C19  C17   109.31  3.000
 A61  H20B  C20  H20A  107.81  3.000
 A61  H20B  C20  H20   107.26  3.000
 A61  H20A  C20  H20   107.46  3.000
 A61  H20B  C20  C14   112.40  3.000
 A61  H20A  C20  C14   110.71  3.000
 A61  H20   C20  C14   110.99  3.000
 A61  HN20  N20  C21   118.40  3.000
 A61  HN20  N20  C19   117.70  3.000
 A61  C21   N20  C19   122.64  3.000
 A61  O23   C21  O22   123.87  3.000
 A61  O23   C21  N20   110.07  3.000
 A61  O22   C21  N20   126.06  3.000
 A61  C24   O23  C21   117.35  3.000
 A61  H24   C24  C31   110.16  3.000
 A61  H24   C24  C25   109.87  3.000
 A61  C31   C24  C25   101.77  3.000
 A61  H24   C24  O23   110.04  3.000
 A61  C31   C24  O23   109.72  3.000
 A61  C25   C24  O23   114.97  3.000
 A61  H25A  C25  H25   108.17  3.000
 A61  H25A  C25  O26   112.24  3.000
 A61  H25   C25  O26   108.50  3.000
 A61  H25A  C25  C24   110.69  3.000
 A61  H25   C25  C24   113.70  3.000
 A61  O26   C25  C24   103.56  3.000
 A61  C27   O26  C25   110.14  3.000
 A61  H27   C27  C31   114.30  3.000
 A61  H27   C27  O28   109.43  3.000
 A61  C31   C27  O28   107.53  3.000
 A61  H27   C27  O26   107.41  3.000
 A61  C31   C27  O26   107.26  3.000
 A61  O28   C27  O26   110.90  3.000
 A61  C29   O28  C27   110.20  3.000
 A61  H29A  C29  H29   107.94  3.000
 A61  H29A  C29  C30   113.35  3.000
 A61  H29   C29  C30   111.05  3.000
 A61  H29A  C29  O28   108.76  3.000
 A61  H29   C29  O28   110.45  3.000
 A61  C30   C29  O28   105.26  3.000
 A61  H30A  C30  H30   107.82  3.000
 A61  H30A  C30  C31   111.67  3.000
 A61  H30   C30  C31   112.89  3.000
 A61  H30A  C30  C29   110.12  3.000
 A61  H30   C30  C29   112.39  3.000
 A61  C31   C30  C29   101.94  3.000
 A61  H31   C31  C30   111.07  3.000
 A61  H31   C31  C27   111.54  3.000
 A61  C30   C31  C27   103.24  3.000
 A61  H31   C31  C24   112.44  3.000
 A61  C30   C31  C24   115.28  3.000
 A61  C27   C31  C24   102.55  3.000
 A61  H32A  C32  H32   106.71  3.000
 A61  H32A  C32  C38   109.75  3.000
 A61  H32   C32  C38   109.74  3.000
 A61  H32A  C32  C19   109.27  3.000
 A61  H32   C32  C19   110.17  3.000
 A61  C38   C32  C19   111.11  3.000
 A61  H33   C33  C38   119.65  3.000
 A61  H33   C33  C34   119.60  3.000
 A61  C38   C33  C34   120.75  3.000
 A61  H34   C34  C35   120.07  3.000
 A61  H34   C34  C33   119.82  3.000
 A61  C35   C34  C33   120.11  3.000
 A61  H35   C35  C36   120.17  3.000
 A61  H35   C35  C34   120.25  3.000
 A61  C36   C35  C34   119.58  3.000
 A61  H36   C36  C37   119.86  3.000
 A61  H36   C36  C35   120.07  3.000
 A61  C37   C36  C35   120.07  3.000
 A61  H37   C37  C38   119.56  3.000
 A61  H37   C37  C36   119.58  3.000
 A61  C38   C37  C36   120.86  3.000
 A61  C37   C38  C33   118.63  3.000
 A61  C37   C38  C32   120.21  3.000
 A61  C33   C38  C32   121.08  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
 A61  CONST_01  C3   C2   N1   C1      0.00   0.0  0
 A61  CONST_02  C7   C2   N1   C1    180.00   0.0  0
 A61  CONST_03  C2   C3   S1   C1      0.00   0.0  0
 A61  CONST_04  C4   C3   S1   C1    180.00   0.0  0
 A61  CONST_05  C3   S1   C1   N1      0.00   0.0  0
 A61  CONST_06  S1   C3   C2   N1      0.00   0.0  0
 A61  CONST_07  C4   C3   C2   N1    180.00   0.0  0
 A61  CONST_08  C6   C7   C2   N1    180.00   0.0  0
 A61  CONST_09  C2   N1   C1   S1      0.00   0.0  0
 A61  CONST_10  C7   C2   C3   S1    180.00   0.0  0
 A61  CONST_11  C5   C4   C3   S1    180.00   0.0  0
 A61  CONST_12  C5   C4   C3   C2      0.00   0.0  0
 A61  CONST_13  C5   C6   C7   C2      0.00   0.0  0
 A61  CONST_14  C6   C7   C2   C3      0.00   0.0  0
 A61  CONST_15  C6   C5   C4   C3      0.00   0.0  0
 A61  CONST_16  C7   C2   C3   C4      0.00   0.0  0
 A61  CONST_17  C7   C6   C5   C4      0.00   0.0  0
 A61  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 A61  CONST_19  C36  C37  C38  C33     0.00   0.0  0
 A61  CONST_20  C37  C38  C33  C34     0.00   0.0  0
 A61  CONST_21  C37  C36  C35  C34     0.00   0.0  0
 A61  CONST_22  C38  C33  C34  C35     0.00   0.0  0
 A61  CONST_23  C38  C37  C36  C35     0.00   0.0  0
 A61  CONST_24  S8   C5   C4   C3    180.00   0.0  0
 A61  CONST_25  S8   C5   C6   C7    180.00   0.0  0
 A61  CONST_26  C34  C33  C38  C32   180.00   0.0  0
 A61  CONST_27  C36  C37  C38  C32   180.00   0.0  0
 A61  CONST_28  H7   C7   C2   N1      0.00   0.0  0
 A61  CONST_29  H4   C4   C3   S1      0.00   0.0  0
 A61  CONST_30  H1   C1   N1   C2    180.00   0.0  0
 A61  CONST_31  H6   C6   C7   C2    180.00   0.0  0
 A61  CONST_32  H35  C35  C34  C33   180.00   0.0  0
 A61  CONST_33  H37  C37  C38  C33   180.00   0.0  0
 A61  CONST_34  H36  C36  C35  C34   180.00   0.0  0
 A61  CONST_35  H33  C33  C34  C35   180.00   0.0  0
 A61  CONST_36  H34  C34  C35  C36   180.00   0.0  0
 A61  Var_01    C30  C29  O28  C27   -28.08  30.0  1
 A61  Var_02    C31  C30  C29  O28    34.60  30.0  1
 A61  Var_03    H25  C25  O26  C27  -152.54  30.0  1
 A61  Var_04    O9   S8   C5   C4   -140.44  30.0  2
 A61  Var_05    C33  C38  C32  C19    94.25  30.0  2
 A61  Var_06    C12  N11  S8   C5    122.41  30.0  3
 A61  Var_07    C13  C12  N11  S8     93.60  30.0  3
 A61  Var_08    C17  C16  N11  S8    100.80  30.0  3
 A61  Var_09    C14  C13  C12  N11   -68.97  30.0  3
 A61  Var_10    C20  C14  C13  C12   -70.31  30.0  3
 A61  Var_11    C18  C15  C13  C12    64.79  30.0  3
 A61  Var_12    O22  C21  N20  C19     8.87  30.0  2
 A61  Var_13    H20  C20  C14  C13   179.82  30.0  3
 A61  Var_14    H18  C18  C15  C13    63.69  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
 A61  chir_01  C17  C16  O18  C19  negativ
 A61  chir_02  C19  N20  C32  C17  negativ
 A61  chir_03  C24  O23  C31  C25  positiv
 A61  chir_04  C27  O26  O28  C31  negativ
 A61  chir_05  C31  C30  C27  C24  positiv

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
 A61  plan-1  C32  0.020
 A61  plan-1  C33  0.020
 A61  plan-1  C34  0.020
 A61  plan-1  C35  0.020
 A61  plan-1  C36  0.020
 A61  plan-1  C37  0.020
 A61  plan-1  C38  0.020
 A61  plan-1  H34  0.020
 A61  plan-1  H35  0.020
 A61  plan-1  H36  0.020
 A61  plan-1  H37  0.020
 A61  plan-1  H33  0.020
 A61  plan-2  C1   0.020
 A61  plan-2  N1   0.020
 A61  plan-2  S1   0.020
 A61  plan-2  C2   0.020
 A61  plan-2  C3   0.020
 A61  plan-2  C4   0.020
 A61  plan-2  C5   0.020
 A61  plan-2  C6   0.020
 A61  plan-2  C7   0.020
 A61  plan-2  S8   0.020
 A61  plan-2  H1   0.020
 A61  plan-2  H4   0.020
 A61  plan-2  H6   0.020
 A61  plan-2  H7   0.020
 A61  plan-3  N20  0.020
 A61  plan-3  C21  0.020
 A61  plan-3  O22  0.020
 A61  plan-3  O23  0.020

