# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 17:45:28 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O
#
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
 R84  R84  '4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid'  ligand  79  44  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R84
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
 R84  C1    C  CH3    0  -0.443  -3.7185   0.3348  -4.6275
 R84  O2    O  O2     0  -0.467  -3.3919  -0.2686  -3.3865
 R84  C3    C  CR6    0   0.393  -3.2103   0.4986  -2.3082
 R84  C4    C  CR16   0  -0.538  -3.2794   1.8847  -2.3302
 R84  C5    C  CR6    0   0.477  -3.0781   2.6253  -1.1672
 R84  O6    O  O2     0  -0.460  -3.1171   3.9590  -1.1331
 R84  C7    C  CH3    0  -0.447  -3.3313   4.6810  -2.3331
 R84  C8    C  CR6    0  -0.363  -2.8117   1.9439   0.0242
 R84  C9    C  CR16   0  -0.275  -2.7638   0.5509   0.0435
 R84  C10   C  CR6    0   0.270  -2.9509  -0.1898  -1.1071
 R84  N11   N  NH1    0  -0.737  -2.9331  -1.5884  -1.1470
 R84  C12   C  C      0   0.557  -2.2540  -2.4291  -0.3247
 R84  O13   O  O      0  -0.477  -1.5938  -2.0442   0.6270
 R84  C14   C  CH2    0  -0.575  -2.3798  -3.8913  -0.6848
 R84  C15   C  CH2    0  -0.582  -2.6895  -4.7565   0.5287
 R84  C16   C  C      0   0.418  -2.7617  -6.2676   0.2401
 R84  O17   O  O      0  -0.607  -2.3604  -6.6676  -0.8700
 R84  O18   O  OC    -1  -0.627  -3.2045  -6.9748   1.1679
 R84  S19   S  S      0   1.383  -2.4782   2.7907   1.5454
 R84  O20   O  OS     0  -0.657  -3.3184   3.9689   1.6616
 R84  O21   O  OS     0  -0.663  -2.5274   1.7838   2.5969
 R84  N22   N  NC1    0  -0.734  -0.9132   3.2893   1.5151
 R84  C23   C  CH2    0  -0.380  -0.4621   4.3462   0.6089
 R84  C24   C  CR6    0   0.093   0.9689   4.6840   0.9427
 R84  C25   C  CR16   0  -0.325   1.3088   5.9870   1.2832
 R84  C26   C  CR16   0  -0.251   2.6079   6.3228   1.6422
 R84  C27   C  CR16   0  -0.265   3.5825   5.3383   1.6714
 R84  C28   C  CR16   0  -0.292   3.2621   4.0328   1.3227
 R84  C29   C  CR6    0   0.297   1.9649   3.6932   0.9486
 R84  N30   N  NT     0  -0.542   1.6028   2.3690   0.5896
 R84  C31   C  CH2    0  -0.311   1.5773   2.1433  -0.8561
 R84  C32   C  CH2    0  -0.459   0.8497   0.8472  -1.1792
 R84  C33   C  CH1    0  -0.311   1.4400  -0.3587  -0.4437
 R84  C34   C  CH2    0  -0.158   2.7467  -0.7822  -1.0953
 R84  O35   O  O2     0  -0.464   3.2089  -1.9666  -0.4389
 R84  C36   C  C      0   0.607   4.3715  -2.4862  -0.8223
 R84  O37   O  O      0  -0.460   5.0440  -2.0107  -1.7044
 R84  C38   C  CH2    0  -0.580   4.7122  -3.7161  -0.0262
 R84  C39   C  CH2    0  -0.582   6.0814  -4.2872  -0.3419
 R84  C40   C  C      0   0.419   6.4303  -5.5736   0.4288
 R84  O41   O  O      0  -0.608   5.5065  -6.1627   1.0238
 R84  O42   O  OC    -1  -0.627   7.6235  -5.9345   0.3698
 R84  C43   C  CH2    0  -0.440   1.5781  -0.0247   1.0431
 R84  C44   C  CH2    0  -0.319   2.3007   1.2937   1.2820
 R84  H11C  H  HCH3   0   0.240  -2.9196   0.9913  -4.9784
 R84  H12C  H  HCH3   0   0.271  -3.8445  -0.4784  -5.3364
 R84  H13C  H  HCH3   0   0.240  -4.6507   0.9003  -4.5659
 R84  H4    H  HCR6   0   0.319  -3.4878   2.3931  -3.2603
 R84  H71C  H  HCH3   0   0.237  -2.5436   4.4923  -3.0660
 R84  H72C  H  HCH3   0   0.239  -4.3001   4.4468  -2.7793
 R84  H73C  H  HCH3   0   0.269  -3.3146   5.7321  -2.0595
 R84  H9    H  HCR6   0   0.297  -2.5734   0.0422   0.9738
 R84  H11   H  HNH1   0   0.410  -3.4122  -2.0124  -1.9259
 R84  H141  H  HCH2   0   0.244  -3.1362  -4.0380  -1.4582
 R84  H142  H  HCH2   0   0.263  -1.4277  -4.2001  -1.1249
 R84  H151  H  HCH2   0   0.237  -1.9282  -4.5952   1.2978
 R84  H152  H  HCH2   0   0.230  -3.6343  -4.4408   0.9808
 R84  H22   H  HNC1   0   0.411  -0.2672   2.4988   1.4490
 R84  H231  H  HCH2   0   0.248  -0.5512   4.0512  -0.4417
 R84  H232  H  HCH2   0   0.281  -1.0877   5.2261   0.7466
 R84  H25   H  HCR6   0   0.255   0.5397   6.7499   1.2824
 R84  H26   H  HCR6   0   0.256   2.8505   7.3427   1.9095
 R84  H27   H  HCR6   0   0.258   4.5969   5.5830   1.9587
 R84  H28   H  HCR6   0   0.260   4.0354   3.2758   1.3394
 R84  H311  H  HCH2   0   0.256   1.0728   2.9777  -1.3440
 R84  H312  H  HCH2   0   0.225   2.6017   2.1271  -1.2576
 R84  H441  H  HCH2   0   0.218   3.3495   1.2096   0.9608
 R84  H442  H  HCH2   0   0.257   2.3137   1.5153   2.3506
 R84  H321  H  HCH2   0   0.249  -0.1999   0.9513  -0.8927
 R84  H322  H  HCH2   0   0.241   0.8635   0.6888  -2.2608
 R84  H33   H  HCH1   0   0.262   0.7367  -1.1902  -0.5409
 R84  H341  H  HCH2   0   0.240   2.5791  -0.9891  -2.1561
 R84  H342  H  HCH2   0   0.227   3.5112  -0.0041  -1.0298
 R84  H431  H  HCH2   0   0.233   0.5756   0.0354   1.4758
 R84  H432  H  HCH2   0   0.245   2.0971  -0.8218   1.5783
 R84  H381  H  HCH2   0   0.262   4.6278  -3.4676   1.0354
 R84  H382  H  HCH2   0   0.269   3.9330  -4.4619  -0.2065
 R84  H391  H  HCH2   0   0.235   6.1531  -4.5120  -1.4113
 R84  H392  H  HCH2   0   0.227   6.8570  -3.5407  -0.1522

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
 R84  C1   O2    single    1.418  0.020  1.418
 R84  O2   C3    single    1.336  0.020  1.336
 R84  C3   C4    aromatic  1.388  0.020  1.388
 R84  C3   C10   aromatic  1.408  0.020  1.408
 R84  C4   C5    aromatic  1.393  0.020  1.393
 R84  C5   O6    single    1.335  0.020  1.335
 R84  C5   C8    aromatic  1.398  0.020  1.398
 R84  O6   C7    single    1.417  0.020  1.417
 R84  C8   C9    aromatic  1.394  0.020  1.394
 R84  C8   S19   single    1.773  0.020  1.773
 R84  C9   C10   aromatic  1.381  0.020  1.381
 R84  C10  N11   single    1.399  0.020  1.399
 R84  N11  C12   single    1.358  0.020  1.358
 R84  C12  O13   double    1.220  0.020  1.220
 R84  C12  C14   single    1.511  0.020  1.511
 R84  C14  C15   single    1.522  0.020  1.522
 R84  C15  C16   single    1.540  0.020  1.540
 R84  C16  O17   deloc     1.246  0.020  1.246
 R84  C16  O18   deloc     1.248  0.020  1.248
 R84  S19  O20   double    1.452  0.020  1.452
 R84  S19  O21   double    1.457  0.020  1.457
 R84  S19  N22   single    1.643  0.020  1.643
 R84  N22  C23   single    1.463  0.020  1.463
 R84  C23  C24   single    1.508  0.020  1.508
 R84  C24  C25   aromatic  1.389  0.020  1.389
 R84  C24  C29   aromatic  1.405  0.020  1.405
 R84  C25  C26   aromatic  1.389  0.020  1.389
 R84  C26  C27   aromatic  1.386  0.020  1.386
 R84  C27  C28   aromatic  1.389  0.020  1.389
 R84  C28  C29   aromatic  1.392  0.020  1.392
 R84  C29  N30   single    1.419  0.020  1.419
 R84  N30  C31   single    1.463  0.020  1.463
 R84  N30  C44   single    1.457  0.020  1.457
 R84  C31  C32   single    1.521  0.020  1.521
 R84  C32  C33   single    1.531  0.020  1.531
 R84  C33  C34   single    1.520  0.020  1.520
 R84  C33  C43   single    1.530  0.020  1.530
 R84  C34  O35   single    1.431  0.020  1.431
 R84  O35  C36   single    1.330  0.020  1.330
 R84  C36  O37   double    1.207  0.020  1.207
 R84  C36  C38   single    1.504  0.020  1.504
 R84  C38  C39   single    1.517  0.020  1.517
 R84  C39  C40   single    1.540  0.020  1.540
 R84  C40  O41   deloc     1.247  0.020  1.247
 R84  C40  O42   deloc     1.248  0.020  1.248
 R84  C43  C44   single    1.522  0.020  1.522
 R84  C1   H11C  single    0.970  0.020  1.090
 R84  C1   H12C  single    0.970  0.020  1.090
 R84  C1   H13C  single    0.970  0.020  1.090
 R84  C4   H4    single    0.930  0.020  1.080
 R84  C7   H71C  single    0.970  0.020  1.090
 R84  C7   H72C  single    0.970  0.020  1.090
 R84  C7   H73C  single    0.970  0.020  1.090
 R84  C9   H9    single    0.930  0.020  1.080
 R84  N11  H11   single    0.860  0.020  1.020
 R84  C14  H141  single    0.970  0.020  1.090
 R84  C14  H142  single    0.970  0.020  1.090
 R84  C15  H151  single    0.970  0.020  1.090
 R84  C15  H152  single    0.970  0.020  1.090
 R84  N22  H22   single    0.890  0.020  1.040
 R84  C23  H231  single    0.970  0.020  1.090
 R84  C23  H232  single    0.970  0.020  1.090
 R84  C25  H25   single    0.930  0.020  1.080
 R84  C26  H26   single    0.930  0.020  1.080
 R84  C27  H27   single    0.930  0.020  1.080
 R84  C28  H28   single    0.930  0.020  1.080
 R84  C31  H311  single    0.970  0.020  1.090
 R84  C31  H312  single    0.970  0.020  1.090
 R84  C44  H441  single    0.970  0.020  1.090
 R84  C44  H442  single    0.970  0.020  1.090
 R84  C32  H321  single    0.970  0.020  1.090
 R84  C32  H322  single    0.970  0.020  1.090
 R84  C33  H33   single    0.970  0.020  1.090
 R84  C34  H341  single    0.970  0.020  1.090
 R84  C34  H342  single    0.970  0.020  1.090
 R84  C43  H431  single    0.970  0.020  1.090
 R84  C43  H432  single    0.970  0.020  1.090
 R84  C38  H381  single    0.970  0.020  1.090
 R84  C38  H382  single    0.970  0.020  1.090
 R84  C39  H391  single    0.970  0.020  1.090
 R84  C39  H392  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
 R84  H13C  C1   H12C  109.00  3.000
 R84  H13C  C1   H11C  109.35  3.000
 R84  H12C  C1   H11C  108.98  3.000
 R84  H13C  C1   O2    111.57  3.000
 R84  H12C  C1   O2    106.22  3.000
 R84  H11C  C1   O2    111.62  3.000
 R84  C3    O2   C1    119.57  3.000
 R84  C10   C3   C4    120.72  3.000
 R84  C10   C3   O2    115.64  3.000
 R84  C4    C3   O2    123.64  3.000
 R84  H4    C4   C5    119.76  3.000
 R84  H4    C4   C3    119.55  3.000
 R84  C5    C4   C3    120.69  3.000
 R84  C8    C5   O6    118.09  3.000
 R84  C8    C5   C4    118.67  3.000
 R84  O6    C5   C4    123.24  3.000
 R84  C7    O6   C5    119.47  3.000
 R84  H73C  C7   H72C  108.91  3.000
 R84  H73C  C7   H71C  108.97  3.000
 R84  H72C  C7   H71C  109.18  3.000
 R84  H73C  C7   O6    106.11  3.000
 R84  H72C  C7   O6    111.77  3.000
 R84  H71C  C7   O6    111.79  3.000
 R84  S19   C8   C9    117.32  3.000
 R84  S19   C8   C5    122.30  3.000
 R84  C9    C8   C5    120.36  3.000
 R84  H9    C9   C10   119.35  3.000
 R84  H9    C9   C8    119.34  3.000
 R84  C10   C9   C8    121.31  3.000
 R84  N11   C10  C9    123.92  3.000
 R84  N11   C10  C3    117.81  3.000
 R84  C9    C10  C3    118.25  3.000
 R84  H11   N11  C12   116.44  3.000
 R84  H11   N11  C10   115.88  3.000
 R84  C12   N11  C10   127.43  3.000
 R84  C14   C12  O13   122.41  3.000
 R84  C14   C12  N11   114.39  3.000
 R84  O13   C12  N11   123.20  3.000
 R84  H142  C14  H141  106.28  3.000
 R84  H142  C14  C15   109.72  3.000
 R84  H141  C14  C15   110.33  3.000
 R84  H142  C14  C12   107.26  3.000
 R84  H141  C14  C12   110.89  3.000
 R84  C15   C14  C12   112.14  3.000
 R84  H152  C15  H151  105.53  3.000
 R84  H152  C15  C16   108.67  3.000
 R84  H151  C15  C16   108.00  3.000
 R84  H152  C15  C14   109.94  3.000
 R84  H151  C15  C14   109.58  3.000
 R84  C16   C15  C14   114.70  3.000
 R84  O18   C16  O17   126.49  3.000
 R84  O18   C16  C15   115.68  3.000
 R84  O17   C16  C15   117.82  3.000
 R84  N22   S19  O21   104.79  3.000
 R84  N22   S19  O20   107.85  3.000
 R84  O21   S19  O20   118.92  3.000
 R84  N22   S19  C8    107.96  3.000
 R84  O21   S19  C8    106.43  3.000
 R84  O20   S19  C8    110.34  3.000
 R84  H22   N22  C23   108.87  3.000
 R84  H22   N22  S19   111.60  3.000
 R84  C23   N22  S19   121.62  3.000
 R84  H232  C23  H231  107.00  3.000
 R84  H232  C23  C24   109.66  3.000
 R84  H231  C23  C24   110.49  3.000
 R84  H232  C23  N22   109.17  3.000
 R84  H231  C23  N22   111.99  3.000
 R84  C24   C23  N22   108.50  3.000
 R84  C29   C24  C25   119.15  3.000
 R84  C29   C24  C23   121.05  3.000
 R84  C25   C24  C23   119.78  3.000
 R84  H25   C25  C26   119.61  3.000
 R84  H25   C25  C24   119.12  3.000
 R84  C26   C25  C24   121.27  3.000
 R84  H26   C26  C27   120.45  3.000
 R84  H26   C26  C25   120.09  3.000
 R84  C27   C26  C25   119.45  3.000
 R84  H27   C27  C28   119.70  3.000
 R84  H27   C27  C26   120.28  3.000
 R84  C28   C27  C26   120.02  3.000
 R84  H28   C28  C29   119.95  3.000
 R84  H28   C28  C27   119.26  3.000
 R84  C29   C28  C27   120.79  3.000
 R84  N30   C29  C28   122.24  3.000
 R84  N30   C29  C24   118.43  3.000
 R84  C28   C29  C24   119.32  3.000
 R84  C44   N30  C31   111.35  3.000
 R84  C44   N30  C29   116.50  3.000
 R84  C31   N30  C29   113.48  3.000
 R84  H312  C31  H311  106.18  3.000
 R84  H312  C31  C32   110.81  3.000
 R84  H311  C31  C32   109.62  3.000
 R84  H312  C31  N30   110.27  3.000
 R84  H311  C31  N30   109.39  3.000
 R84  C32   C31  N30   110.47  3.000
 R84  H322  C32  H321  106.58  3.000
 R84  H322  C32  C33   110.87  3.000
 R84  H321  C32  C33   108.63  3.000
 R84  H322  C32  C31   109.12  3.000
 R84  H321  C32  C31   108.82  3.000
 R84  C33   C32  C31   112.62  3.000
 R84  H33   C33  C43   108.09  3.000
 R84  H33   C33  C34   107.64  3.000
 R84  C43   C33  C34   113.56  3.000
 R84  H33   C33  C32   107.96  3.000
 R84  C43   C33  C32   109.25  3.000
 R84  C34   C33  C32   110.18  3.000
 R84  H342  C34  H341  107.46  3.000
 R84  H342  C34  O35   109.63  3.000
 R84  H341  C34  O35   109.75  3.000
 R84  H342  C34  C33   112.16  3.000
 R84  H341  C34  C33   109.67  3.000
 R84  O35   C34  C33   108.15  3.000
 R84  C36   O35  C34   118.26  3.000
 R84  C38   C36  O37   125.65  3.000
 R84  C38   C36  O35   111.40  3.000
 R84  O37   C36  O35   122.96  3.000
 R84  H382  C38  H381  105.07  3.000
 R84  H382  C38  C39   110.61  3.000
 R84  H381  C38  C39   110.94  3.000
 R84  H382  C38  C36   108.00  3.000
 R84  H381  C38  C36   108.09  3.000
 R84  C39   C38  C36   113.71  3.000
 R84  H392  C39  H391  105.26  3.000
 R84  H392  C39  C40   108.84  3.000
 R84  H391  C39  C40   107.61  3.000
 R84  H392  C39  C38   110.32  3.000
 R84  H391  C39  C38   109.86  3.000
 R84  C40   C39  C38   114.51  3.000
 R84  O42   C40  O41   126.47  3.000
 R84  O42   C40  C39   115.76  3.000
 R84  O41   C40  C39   117.76  3.000
 R84  H432  C43  H431  106.38  3.000
 R84  H432  C43  C44   109.26  3.000
 R84  H431  C43  C44   108.99  3.000
 R84  H432  C43  C33   111.10  3.000
 R84  H431  C43  C33   108.28  3.000
 R84  C44   C43  C33   112.61  3.000
 R84  H442  C44  H441  106.86  3.000
 R84  H442  C44  C43   109.58  3.000
 R84  H441  C44  C43   109.91  3.000
 R84  H442  C44  N30   108.74  3.000
 R84  H441  C44  N30   111.98  3.000
 R84  C43   C44  N30   109.71  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
 R84  CONST_01  C8    C5   C4   C3      0.00   0.0  0
 R84  CONST_02  C8    C9   C10  C3      0.00   0.0  0
 R84  CONST_03  C9    C10  C3   C4      0.00   0.0  0
 R84  CONST_04  C9    C8   C5   C4      0.00   0.0  0
 R84  CONST_05  C10   C3   C4   C5      0.00   0.0  0
 R84  CONST_06  C10   C9   C8   C5      0.00   0.0  0
 R84  CONST_07  C27   C26  C25  C24     0.00   0.0  0
 R84  CONST_08  C27   C28  C29  C24     0.00   0.0  0
 R84  CONST_09  C28   C29  C24  C25     0.00   0.0  0
 R84  CONST_10  C28   C27  C26  C25     0.00   0.0  0
 R84  CONST_11  C29   C24  C25  C26     0.00   0.0  0
 R84  CONST_12  C29   C28  C27  C26     0.00   0.0  0
 R84  CONST_13  N30   C29  C24  C25   180.00   0.0  0
 R84  CONST_14  N30   C29  C28  C27   180.00   0.0  0
 R84  CONST_15  C5    C4   C3   O2    180.00   0.0  0
 R84  CONST_16  C9    C10  C3   O2    180.00   0.0  0
 R84  CONST_17  O6    C5   C4   C3    180.00   0.0  0
 R84  CONST_18  N11   C10  C3   C4    180.00   0.0  0
 R84  CONST_19  S19   C8   C5   C4    180.00   0.0  0
 R84  CONST_20  C9    C8   C5   O6    180.00   0.0  0
 R84  CONST_21  N11   C10  C9   C8    180.00   0.0  0
 R84  CONST_22  S19   C8   C9   C10   180.00   0.0  0
 R84  CONST_23  C26   C25  C24  C23   180.00   0.0  0
 R84  CONST_24  C28   C29  C24  C23   180.00   0.0  0
 R84  CONST_25  N30   C29  C24  C23     0.00   0.0  0
 R84  CONST_26  H9    C9   C10  C3    180.00   0.0  0
 R84  CONST_27  H4    C4   C5   C8    180.00   0.0  0
 R84  CONST_28  H26   C26  C25  C24   180.00   0.0  0
 R84  CONST_29  H28   C28  C29  C24   180.00   0.0  0
 R84  CONST_30  H27   C27  C26  C25   180.00   0.0  0
 R84  CONST_31  H25   C25  C26  C27   180.00   0.0  0
 R84  CONST_35  O13   C12  N11  C10     0.00   0.0  0
 R84  CONST_36  C14   C12  N11  C10   180.00   0.0  0
 R84  Var_01    C31   N30  C29  C24    83.06  30.0  2
 R84  Var_02    C32   C31  N30  C29  -165.43  30.0  1
 R84  Var_03    C43   C44  N30  C29   166.31  30.0  1
 R84  Var_04    C33   C32  C31  N30   -55.14  30.0  1
 R84  Var_05    C33   C43  C44  N30    56.98  30.0  1
 R84  Var_06    C4    C3   O2   C1     -2.20  30.0  2
 R84  Var_07    O20   S19  C8   C5     38.15  30.0  2
 R84  Var_08    C8    C5   O6   C7    177.48  30.0  1
 R84  Var_09    C25   C24  C23  N22  -122.60  30.0  2
 R84  Var_10    C23   N22  S19  C8     69.02  30.0  3
 R84  Var_11    C24   C23  N22  S19   173.12  30.0  3
 R84  Var_12    H11C  C1   O2   C3     63.00  30.0  3
 R84  Var_13    H71C  C7   O6   C5    -60.87  30.0  3
 R84  Var_14    C15   C14  C12  N11  -133.18  30.0  3
 R84  Var_15    C16   C15  C14  C12  -177.13  30.0  3
 R84  Var_16    O17   C16  C15  C14    11.22  30.0  3
 R84  Var_17    O37   C36  O35  C34    -0.71  30.0  3
 R84  Var_18    C39   C38  C36  O35  -175.27  30.0  3
 R84  Var_19    C40   C39  C38  C36  -178.07  30.0  3
 R84  Var_20    O41   C40  C39  C38    13.30  30.0  3
 R84  Var_21    H341  C34  O35  C36    62.75  30.0  1

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
 R84  chir_01  C33  C32  C34  C43  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
 R84  plan-1  O2   0.020
 R84  plan-1  C3   0.020
 R84  plan-1  C4   0.020
 R84  plan-1  C5   0.020
 R84  plan-1  O6   0.020
 R84  plan-1  C8   0.020
 R84  plan-1  C9   0.020
 R84  plan-1  C10  0.020
 R84  plan-1  N11  0.020
 R84  plan-1  S19  0.020
 R84  plan-1  H4   0.020
 R84  plan-1  H9   0.020
 R84  plan-2  O35  0.020
 R84  plan-2  C36  0.020
 R84  plan-2  O37  0.020
 R84  plan-2  C38  0.020
 R84  plan-3  C23  0.020
 R84  plan-3  C24  0.020
 R84  plan-3  C25  0.020
 R84  plan-3  C26  0.020
 R84  plan-3  C27  0.020
 R84  plan-3  C28  0.020
 R84  plan-3  C29  0.020
 R84  plan-3  N30  0.020
 R84  plan-3  H25  0.020
 R84  plan-3  H26  0.020
 R84  plan-3  H27  0.020
 R84  plan-3  H28  0.020
 R84  plan-4  C10  0.020
 R84  plan-4  N11  0.020
 R84  plan-4  C12  0.020
 R84  plan-4  O13  0.020
 R84  plan-4  C14  0.020
 R84  plan-4  H11  0.020
 R84  plan-5  C15  0.020
 R84  plan-5  C16  0.020
 R84  plan-5  O17  0.020
 R84  plan-5  O18  0.020
 R84  plan-6  C39  0.020
 R84  plan-6  C40  0.020
 R84  plan-6  O41  0.020
 R84  plan-6  O42  0.020

