# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:25:47 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]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]4OCCO[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
 G05  G05  '(4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate'  ligand  80  40  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G05
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
 G05  C2    C  CR6   0   0.404  -1.5104  -2.7390   1.0978
 G05  O39   O  O2    0  -0.459  -0.4877  -3.5900   1.2233
 G05  C40   C  CH3   0  -0.442  -0.3059  -4.5972   0.2444
 G05  C3    C  CR16  0  -0.310  -1.5729  -1.7092   2.0403
 G05  C4    C  CR16  0  -0.231  -2.5622  -0.7518   1.9618
 G05  C5    C  CR6   0  -0.231  -3.5097  -0.8195   0.9450
 G05  C6    C  CR16  0  -0.217  -3.4814  -1.8621   0.0293
 G05  C7    C  CR16  0  -0.369  -2.4887  -2.8243   0.1029
 G05  S8    S  S     0   1.384  -4.6210   0.5223   0.6789
 G05  O9    O  OS    0  -0.657  -5.8997   0.0083   0.2101
 G05  O10   O  OS    0  -0.659  -4.5975   1.3382   1.8869
 G05  N11   N  N     0  -0.596  -3.9415   1.3521  -0.5650
 G05  C12   C  CH2   0  -0.274  -4.6319   1.5733  -1.8315
 G05  C13   C  CH1   0  -0.241  -5.2500   2.9645  -1.9662
 G05  C14   C  CH3   0  -0.657  -5.8103   3.1176  -3.3768
 G05  C15   C  CH3   0  -0.659  -6.3230   3.2264  -0.9175
 G05  C16   C  CH2   0  -0.356  -2.5937   1.8724  -0.3832
 G05  C17   C  CH1   0   0.037  -1.4970   0.9541  -0.9380
 G05  O18   O  OH1   0  -0.659  -1.3825   1.0168  -2.3432
 G05  C19   C  CH1   0  -0.091  -0.1545   1.1749  -0.2322
 G05  N20   N  NH1   0  -0.663   0.7483   0.1091  -0.5876
 G05  C21   C  C     0   0.773   1.4526  -0.5906   0.3237
 G05  O22   O  O     0  -0.511   1.4293  -0.4057   1.5221
 G05  O23   O  O2    0  -0.490   2.1831  -1.5379  -0.2739
 G05  C24   C  CH1   0   0.039   3.0371  -2.3163   0.5690
 G05  C25   C  CH2   0  -0.507   3.5928  -3.4697  -0.2670
 G05  C26   C  CH1   0  -0.001   4.9035  -2.9655  -0.8336
 G05  O27   O  O2    0  -0.483   4.6346  -2.1060  -1.9209
 G05  C28   C  CH2   0  -0.203   5.7760  -1.3617  -2.2867
 G05  C29   C  CH2   0  -0.209   6.2389  -0.5103  -1.1266
 G05  O30   O  O2    0  -0.495   6.5321  -1.3083   0.0010
 G05  C31   C  CH1   0   0.019   5.4878  -2.1886   0.3506
 G05  C41   C  CH2   0  -0.516   4.2732  -1.5233   1.0292
 G05  C32   C  CH2   0  -0.552   0.4658   2.5527  -0.5130
 G05  C33   C  CR16  0  -0.309   2.9718   2.4712  -0.2560
 G05  C34   C  CR16  0  -0.242   4.1235   2.6131   0.5076
 G05  C35   C  CR16  0  -0.269   4.0409   3.0485   1.8229
 G05  C36   C  CR16  0  -0.241   2.7983   3.3449   2.3685
 G05  C37   C  CR16  0  -0.296   1.6512   3.1998   1.6024
 G05  C38   C  CR6   0   0.159   1.7217   2.7607   0.2827
 G05  H40   H  HCH3  0   0.263   0.5859  -5.1468   0.5333
 G05  H40A  H  HCH3  0   0.238  -1.1493  -5.2901   0.2097
 G05  H40B  H  HCH3  0   0.234  -0.1509  -4.1701  -0.7493
 G05  H3    H  HCR6  0   0.275  -0.8224  -1.6511   2.8160
 G05  H4    H  HCR6  0   0.288  -2.5789   0.0528   2.6837
 G05  H6    H  HCR6  0   0.286  -4.2119  -1.9237  -0.7669
 G05  H7    H  HCR6  0   0.293  -2.4806  -3.6170  -0.6316
 G05  H12   H  HCH2  0   0.253  -3.9071   1.4134  -2.6315
 G05  H12A  H  HCH2  0   0.257  -5.4038   0.8144  -1.9598
 G05  H13   H  HCH1  0   0.224  -4.4538   3.7076  -1.8388
 G05  H14   H  HCH3  0   0.218  -6.6097   2.3961  -3.5624
 G05  H14A  H  HCH3  0   0.233  -6.2245   4.1153  -3.5269
 G05  H14B  H  HCH3  0   0.228  -5.0398   2.9615  -4.1341
 G05  H15   H  HCH3  0   0.217  -7.1340   2.4990  -0.9959
 G05  H15A  H  HCH3  0   0.223  -5.9257   3.1778   0.0969
 G05  H15B  H  HCH3  0   0.230  -6.7539   4.2201  -1.0482
 G05  H16   H  HCH2  0   0.275  -2.5463   2.8611  -0.8493
 G05  H16A  H  HCH2  0   0.273  -2.4167   2.0549   0.6791
 G05  H17   H  HCH1  0   0.261  -1.7795  -0.0775  -0.7254
 G05  HO18  H  HOH1  0   0.450  -1.2193   1.9277  -2.6103
 G05  H19   H  HCH1  0   0.266  -0.3394   1.0886   0.8401
 G05  HN20  H  HNH1  0   0.389   0.8734  -0.1005  -1.5660
 G05  H24   H  HCH1  0   0.250   2.4528  -2.6884   1.4114
 G05  H25   H  HCH2  0   0.257   3.8050  -4.3099   0.3981
 G05  H25A  H  HCH2  0   0.260   2.8979  -3.8297  -1.0275
 G05  H26   H  HCH1  0   0.229   5.5701  -3.7801  -1.1515
 G05  H28   H  HCH2  0   0.206   6.5883  -2.0253  -2.6175
 G05  H28A  H  HCH2  0   0.240   5.5007  -0.7270  -3.1312
 G05  H29   H  HCH2  0   0.240   7.1527   0.0255  -1.3886
 G05  H29A  H  HCH2  0   0.203   5.4692   0.2394  -0.8970
 G05  H31   H  HCH1  0   0.257   5.9359  -2.9121   1.0374
 G05  H41   H  HCH2  0   0.265   4.1857  -0.4717   0.7494
 G05  H41A  H  HCH2  0   0.252   4.3738  -1.5460   2.1139
 G05  H32   H  HCH2  0   0.249   0.6843   2.6499  -1.5802
 G05  H32A  H  HCH2  0   0.264  -0.2625   3.3314  -0.2679
 G05  H34   H  HCR6  0   0.249   5.0899   2.3905   0.0728
 G05  H35   H  HCR6  0   0.251   4.9390   3.1624   2.4164
 G05  H36   H  HCR6  0   0.250   2.7231   3.6916   3.3916
 G05  H37   H  HCR6  0   0.241   0.6843   3.4304   2.0359
 G05  H33   H  HCR6  0   0.242   3.0482   2.1368  -1.2841

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
 G05  C2   O39   single    1.336  0.020  1.336
 G05  C2   C3    aromatic  1.397  0.020  1.397
 G05  C2   C7    aromatic  1.398  0.020  1.398
 G05  O39  C40   single    1.416  0.020  1.416
 G05  C3   C4    aromatic  1.379  0.020  1.379
 G05  C4   C5    aromatic  1.391  0.020  1.391
 G05  C5   C6    aromatic  1.388  0.020  1.388
 G05  C5   S8    single    1.762  0.020  1.762
 G05  C6   C7    aromatic  1.384  0.020  1.384
 G05  S8   O9    double    1.456  0.020  1.456
 G05  S8   O10   double    1.458  0.020  1.458
 G05  S8   N11   single    1.642  0.020  1.642
 G05  N11  C12   single    1.459  0.020  1.459
 G05  N11  C16   single    1.456  0.020  1.456
 G05  C12  C13   single    1.528  0.020  1.528
 G05  C13  C14   single    1.526  0.020  1.526
 G05  C13  C15   single    1.523  0.020  1.523
 G05  C16  C17   single    1.534  0.020  1.534
 G05  C17  O18   single    1.411  0.020  1.411
 G05  C17  C19   single    1.533  0.020  1.533
 G05  C19  N20   single    1.441  0.020  1.441
 G05  C19  C32   single    1.537  0.020  1.537
 G05  N20  C21   single    1.348  0.020  1.348
 G05  C21  O22   double    1.213  0.020  1.213
 G05  C21  O23   single    1.337  0.020  1.337
 G05  O23  C24   single    1.430  0.020  1.430
 G05  C24  C25   single    1.529  0.020  1.529
 G05  C24  C41   single    1.539  0.020  1.539
 G05  C25  C26   single    1.514  0.020  1.514
 G05  C26  O27   single    1.412  0.020  1.412
 G05  C26  C31   single    1.532  0.020  1.532
 G05  O27  C28   single    1.411  0.020  1.411
 G05  C28  C29   single    1.512  0.020  1.512
 G05  C29  O30   single    1.412  0.020  1.412
 G05  O30  C31   single    1.410  0.020  1.410
 G05  C31  C41   single    1.542  0.020  1.542
 G05  C32  C38   single    1.501  0.020  1.501
 G05  C33  C34   aromatic  1.389  0.020  1.389
 G05  C33  C38   aromatic  1.392  0.020  1.392
 G05  C34  C35   aromatic  1.388  0.020  1.388
 G05  C35  C36   aromatic  1.389  0.020  1.389
 G05  C36  C37   aromatic  1.387  0.020  1.387
 G05  C37  C38   aromatic  1.393  0.020  1.393
 G05  C40  H40   single    0.970  0.020  1.090
 G05  C40  H40A  single    0.970  0.020  1.090
 G05  C40  H40B  single    0.970  0.020  1.090
 G05  C3   H3    single    0.930  0.020  1.080
 G05  C4   H4    single    0.930  0.020  1.080
 G05  C6   H6    single    0.930  0.020  1.080
 G05  C7   H7    single    0.930  0.020  1.080
 G05  C12  H12   single    0.970  0.020  1.090
 G05  C12  H12A  single    0.970  0.020  1.090
 G05  C13  H13   single    0.970  0.020  1.090
 G05  C14  H14   single    0.970  0.020  1.090
 G05  C14  H14A  single    0.970  0.020  1.090
 G05  C14  H14B  single    0.970  0.020  1.090
 G05  C15  H15   single    0.970  0.020  1.090
 G05  C15  H15A  single    0.970  0.020  1.090
 G05  C15  H15B  single    0.970  0.020  1.090
 G05  C16  H16   single    0.970  0.020  1.090
 G05  C16  H16A  single    0.970  0.020  1.090
 G05  C17  H17   single    0.970  0.020  1.090
 G05  O18  HO18  single    0.850  0.020  0.980
 G05  C19  H19   single    0.970  0.020  1.090
 G05  N20  HN20  single    0.860  0.020  1.020
 G05  C24  H24   single    0.970  0.020  1.090
 G05  C25  H25   single    0.970  0.020  1.090
 G05  C25  H25A  single    0.970  0.020  1.090
 G05  C26  H26   single    0.970  0.020  1.090
 G05  C28  H28   single    0.970  0.020  1.090
 G05  C28  H28A  single    0.970  0.020  1.090
 G05  C29  H29   single    0.970  0.020  1.090
 G05  C29  H29A  single    0.970  0.020  1.090
 G05  C31  H31   single    0.970  0.020  1.090
 G05  C41  H41   single    0.970  0.020  1.090
 G05  C41  H41A  single    0.970  0.020  1.090
 G05  C32  H32   single    0.970  0.020  1.090
 G05  C32  H32A  single    0.970  0.020  1.090
 G05  C33  H33   single    0.930  0.020  1.080
 G05  C34  H34   single    0.930  0.020  1.080
 G05  C35  H35   single    0.930  0.020  1.080
 G05  C36  H36   single    0.930  0.020  1.080
 G05  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
 G05  C7    C2   C3    119.59  3.000
 G05  C7    C2   O39   124.30  3.000
 G05  C3    C2   O39   116.11  3.000
 G05  C40   O39  C2    119.09  3.000
 G05  H40B  C40  H40A  109.19  3.000
 G05  H40B  C40  H40   108.85  3.000
 G05  H40A  C40  H40   108.74  3.000
 G05  H40B  C40  O39   111.65  3.000
 G05  H40A  C40  O39   111.97  3.000
 G05  H40   C40  O39   106.34  3.000
 G05  H3    C3   C4    120.11  3.000
 G05  H3    C3   C2    119.52  3.000
 G05  C4    C3   C2    120.35  3.000
 G05  H4    C4   C5    120.90  3.000
 G05  H4    C4   C3    119.33  3.000
 G05  C5    C4   C3    119.76  3.000
 G05  S8    C5   C6    119.02  3.000
 G05  S8    C5   C4    120.18  3.000
 G05  C6    C5   C4    120.31  3.000
 G05  H6    C6   C7    118.91  3.000
 G05  H6    C6   C5    120.95  3.000
 G05  C7    C6   C5    120.11  3.000
 G05  H7    C7   C6    118.62  3.000
 G05  H7    C7   C2    121.55  3.000
 G05  C6    C7   C2    119.81  3.000
 G05  N11   S8   O10   109.76  3.000
 G05  N11   S8   O9    107.33  3.000
 G05  O10   S8   O9    118.59  3.000
 G05  N11   S8   C5    103.78  3.000
 G05  O10   S8   C5    106.90  3.000
 G05  O9    S8   C5    109.50  3.000
 G05  C16   N11  C12   119.48  3.000
 G05  C16   N11  S8    117.97  3.000
 G05  C12   N11  S8    122.56  3.000
 G05  H12A  C12  H12   106.38  3.000
 G05  H12A  C12  C13   109.70  3.000
 G05  H12   C12  C13   109.72  3.000
 G05  H12A  C12  N11   109.37  3.000
 G05  H12   C12  N11   107.44  3.000
 G05  C13   C12  N11   113.94  3.000
 G05  H13   C13  C15   108.36  3.000
 G05  H13   C13  C14   107.82  3.000
 G05  C15   C13  C14   111.14  3.000
 G05  H13   C13  C12   108.24  3.000
 G05  C15   C13  C12   112.38  3.000
 G05  C14   C13  C12   108.75  3.000
 G05  H14B  C14  H14A  107.66  3.000
 G05  H14B  C14  H14   107.70  3.000
 G05  H14A  C14  H14   107.63  3.000
 G05  H14B  C14  C13   111.58  3.000
 G05  H14A  C14  C13   111.01  3.000
 G05  H14   C14  C13   111.07  3.000
 G05  H15B  C15  H15A  107.22  3.000
 G05  H15B  C15  H15   107.74  3.000
 G05  H15A  C15  H15   107.92  3.000
 G05  H15B  C15  C13   110.64  3.000
 G05  H15A  C15  C13   112.09  3.000
 G05  H15   C15  C13   111.04  3.000
 G05  H16A  C16  H16   104.85  3.000
 G05  H16A  C16  C17   109.62  3.000
 G05  H16   C16  C17   110.85  3.000
 G05  H16A  C16  N11   109.34  3.000
 G05  H16   C16  N11   108.05  3.000
 G05  C17   C16  N11   113.74  3.000
 G05  H17   C17  C19   105.87  3.000
 G05  H17   C17  O18   104.90  3.000
 G05  C19   C17  O18   112.40  3.000
 G05  H17   C17  C16   108.09  3.000
 G05  C19   C17  C16   111.92  3.000
 G05  O18   C17  C16   113.05  3.000
 G05  HO18  O18  C17   109.38  3.000
 G05  H19   C19  C32   108.58  3.000
 G05  H19   C19  N20   106.85  3.000
 G05  C32   C19  N20   111.41  3.000
 G05  H19   C19  C17   107.01  3.000
 G05  C32   C19  C17   113.49  3.000
 G05  N20   C19  C17   109.18  3.000
 G05  HN20  N20  C21   118.91  3.000
 G05  HN20  N20  C19   118.07  3.000
 G05  C21   N20  C19   123.00  3.000
 G05  O23   C21  O22   124.06  3.000
 G05  O23   C21  N20   110.56  3.000
 G05  O22   C21  N20   125.38  3.000
 G05  C24   O23  C21   116.64  3.000
 G05  H24   C24  C41   112.03  3.000
 G05  H24   C24  C25   111.08  3.000
 G05  C41   C24  C25   105.09  3.000
 G05  H24   C24  O23   108.72  3.000
 G05  C41   C24  O23   112.05  3.000
 G05  C25   C24  O23   107.77  3.000
 G05  H25A  C25  H25   107.11  3.000
 G05  H25A  C25  C26   113.60  3.000
 G05  H25   C25  C26   108.41  3.000
 G05  H25A  C25  C24   113.48  3.000
 G05  H25   C25  C24   108.53  3.000
 G05  C26   C25  C24   105.54  3.000
 G05  H26   C26  C31   111.58  3.000
 G05  H26   C26  O27   110.11  3.000
 G05  C31   C26  O27   111.05  3.000
 G05  H26   C26  C25   112.72  3.000
 G05  C31   C26  C25   102.11  3.000
 G05  O27   C26  C25   109.03  3.000
 G05  C28   O27  C26   111.52  3.000
 G05  H28A  C28  H28   107.72  3.000
 G05  H28A  C28  C29   110.09  3.000
 G05  H28   C28  C29   110.15  3.000
 G05  H28A  C28  O27   107.65  3.000
 G05  H28   C28  O27   110.93  3.000
 G05  C29   C28  O27   110.24  3.000
 G05  H29A  C29  H29   107.56  3.000
 G05  H29A  C29  O30   111.36  3.000
 G05  H29   C29  O30   107.18  3.000
 G05  H29A  C29  C28   109.27  3.000
 G05  H29   C29  C28   110.41  3.000
 G05  O30   C29  C28   110.99  3.000
 G05  C31   O30  C29   113.40  3.000
 G05  H31   C31  C41   109.38  3.000
 G05  H31   C31  O30   105.39  3.000
 G05  C41   C31  O30   115.03  3.000
 G05  H31   C31  C26   107.83  3.000
 G05  C41   C31  C26   104.98  3.000
 G05  O30   C31  C26   114.05  3.000
 G05  H41A  C41  H41   106.43  3.000
 G05  H41A  C41  C31   110.87  3.000
 G05  H41   C41  C31   111.46  3.000
 G05  H41A  C41  C24   111.17  3.000
 G05  H41   C41  C24   110.81  3.000
 G05  C31   C41  C24   106.18  3.000
 G05  H32A  C32  H32   106.76  3.000
 G05  H32A  C32  C38   109.85  3.000
 G05  H32   C32  C38   109.74  3.000
 G05  H32A  C32  C19   109.18  3.000
 G05  H32   C32  C19   109.79  3.000
 G05  C38   C32  C19   111.41  3.000
 G05  H33   C33  C38   119.65  3.000
 G05  H33   C33  C34   119.64  3.000
 G05  C38   C33  C34   120.71  3.000
 G05  H34   C34  C35   119.88  3.000
 G05  H34   C34  C33   119.88  3.000
 G05  C35   C34  C33   120.24  3.000
 G05  H35   C35  C36   120.29  3.000
 G05  H35   C35  C34   120.21  3.000
 G05  C36   C35  C34   119.50  3.000
 G05  H36   C36  C37   119.86  3.000
 G05  H36   C36  C35   120.10  3.000
 G05  C37   C36  C35   120.03  3.000
 G05  H37   C37  C38   119.40  3.000
 G05  H37   C37  C36   119.63  3.000
 G05  C38   C37  C36   120.97  3.000
 G05  C37   C38  C33   118.55  3.000
 G05  C37   C38  C32   120.24  3.000
 G05  C33   C38  C32   121.16  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
 G05  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 G05  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 G05  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 G05  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 G05  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 G05  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 G05  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 G05  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 G05  CONST_09  C37  C38  C33  C34     0.00   0.0  0
 G05  CONST_10  C37  C36  C35  C34     0.00   0.0  0
 G05  CONST_11  C38  C33  C34  C35     0.00   0.0  0
 G05  CONST_12  C38  C37  C36  C35     0.00   0.0  0
 G05  CONST_13  C4   C3   C2   O39   180.00   0.0  0
 G05  CONST_14  C6   C7   C2   O39   180.00   0.0  0
 G05  CONST_15  S8   C5   C4   C3    180.00   0.0  0
 G05  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 G05  CONST_17  C34  C33  C38  C32   180.00   0.0  0
 G05  CONST_18  C36  C37  C38  C32   180.00   0.0  0
 G05  CONST_19  H4   C4   C3   C2    180.00   0.0  0
 G05  CONST_20  H6   C6   C7   C2    180.00   0.0  0
 G05  CONST_21  H7   C7   C2   C3    180.00   0.0  0
 G05  CONST_22  H3   C3   C4   C5    180.00   0.0  0
 G05  CONST_23  H35  C35  C34  C33   180.00   0.0  0
 G05  CONST_24  H37  C37  C38  C33   180.00   0.0  0
 G05  CONST_25  H36  C36  C35  C34   180.00   0.0  0
 G05  CONST_26  H33  C33  C34  C35   180.00   0.0  0
 G05  CONST_27  H34  C34  C35  C36   180.00   0.0  0
 G05  Var_01    C29  C28  O27  C26   -60.23  30.0  1
 G05  Var_02    O30  C29  C28  O27    58.25  30.0  1
 G05  Var_03    C3   C2   O39  C40  -175.32  30.0  2
 G05  Var_04    O9   S8   C5   C4   -146.93  30.0  2
 G05  Var_05    C33  C38  C32  C19    94.16  30.0  2
 G05  Var_06    C12  N11  S8   C5    120.60  30.0  3
 G05  Var_07    H40  C40  O39  C2    178.67  30.0  3
 G05  Var_08    C13  C12  N11  S8    100.54  30.0  3
 G05  Var_09    C17  C16  N11  S8     95.56  30.0  3
 G05  Var_10    C14  C13  C12  N11   174.21  30.0  3
 G05  Var_11    O22  C21  N20  C19    -0.97  30.0  2
 G05  Var_12    H14  C14  C13  C12    62.66  30.0  3
 G05  Var_13    H15  C15  C13  C12   -59.62  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
 G05  chir_01  C17  C16  O18  C19  negativ
 G05  chir_02  C19  N20  C32  C17  negativ
 G05  chir_03  C24  O23  C41  C25  positiv
 G05  chir_04  C26  O27  C31  C25  negativ
 G05  chir_05  C31  O30  C41  C26  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
 G05  plan-1  C2   0.020
 G05  plan-1  O39  0.020
 G05  plan-1  C3   0.020
 G05  plan-1  C4   0.020
 G05  plan-1  C5   0.020
 G05  plan-1  C6   0.020
 G05  plan-1  C7   0.020
 G05  plan-1  S8   0.020
 G05  plan-1  H3   0.020
 G05  plan-1  H4   0.020
 G05  plan-1  H6   0.020
 G05  plan-1  H7   0.020
 G05  plan-2  C32  0.020
 G05  plan-2  C33  0.020
 G05  plan-2  C34  0.020
 G05  plan-2  C35  0.020
 G05  plan-2  C36  0.020
 G05  plan-2  C37  0.020
 G05  plan-2  C38  0.020
 G05  plan-2  H34  0.020
 G05  plan-2  H35  0.020
 G05  plan-2  H36  0.020
 G05  plan-2  H37  0.020
 G05  plan-2  H33  0.020
 G05  plan-3  N20  0.020
 G05  plan-3  C21  0.020
 G05  plan-3  O22  0.020
 G05  plan-3  O23  0.020

