# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 23:24:35 2021
#   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  81  44  .  2021-08-23  2022-11-17
;
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  -0.445  55.5106  16.0836  -23.1794
 R84  O2    O  O2    0  -0.453  55.0047  17.2873  -22.6270
 R84  C3    C  CR6   0   0.419  55.0220  18.3988  -23.3637
 R84  C4    C  CR16  0  -0.526  55.5925  18.4772  -24.6305
 R84  C5    C  CR6   0   0.503  55.5518  19.6683  -25.3430
 R84  O6    O  O2    0  -0.463  56.0739  19.8194  -26.5612
 R84  C7    C  CH3   0  -0.463  56.8574  18.7733  -27.1086
 R84  C8    C  CR6   0  -0.361  54.9148  20.7824  -24.7826
 R84  C9    C  CR16  0  -0.245  54.3497  20.6955  -23.5188
 R84  C10   C  CR6   0   0.228  54.4069  19.5235  -22.7941
 R84  N11   N  NH1   0  -0.736  53.8388  19.4317  -21.5097
 R84  C12   C  C     0   0.558  54.2442  20.1821  -20.4583
 R84  O13   O  O     0  -0.476  55.1363  21.0078  -20.5384
 R84  C14   C  CH2   0  -0.598  53.4608  19.9421  -19.1853
 R84  C15   C  CH2   0  -0.561  54.3110  20.1861  -17.9454
 R84  C16   C  C     0   0.544  53.5705  20.0949  -16.6384
 R84  O17   O  O     0  -0.449  53.8282  20.7659  -15.6695
 R84  O18   O  OH1   0  -0.589  52.6196  19.1686  -16.6430
 R84  S19   S  S     0   1.378  54.7035  22.2611  -25.7205
 R84  O20   O  OS    0  -0.663  53.9485  23.1776  -24.8763
 R84  O21   O  OS    0  -0.662  55.9707  22.7046  -26.2751
 R84  N22   N  NC1   0  -0.714  53.7380  21.8924  -26.9996
 R84  C23   C  CH2   0  -0.411  52.4410  21.2645  -26.7408
 R84  C24   C  CR6   0   0.073  52.4948  19.7568  -26.7000
 R84  C25   C  CR16  0  -0.291  52.1230  19.0883  -25.5414
 R84  C26   C  CR16  0  -0.248  52.2550  17.7118  -25.4242
 R84  C27   C  CR16  0  -0.256  52.7720  16.9898  -26.4866
 R84  C28   C  CR16  0  -0.313  53.1209  17.6367  -27.6652
 R84  C29   C  CR6   0   0.302  52.9790  19.0173  -27.7925
 R84  N30   N  NT    0  -0.522  53.3296  19.7082  -28.9742
 R84  C31   C  CH2   0  -0.331  54.3256  19.0838  -29.8295
 R84  C32   C  CH2   0  -0.444  54.8659  20.1037  -30.8233
 R84  C33   C  CH1   0  -0.307  53.7649  20.7365  -31.6787
 R84  C34   C  CH2   0  -0.162  53.2962  19.7522  -32.7387
 R84  O35   O  O2    0  -0.459  52.3484  20.4250  -33.5783
 R84  C36   C  C     0   0.612  51.6834  19.7151  -34.4746
 R84  O37   O  O     0  -0.451  51.8338  18.5293  -34.6411
 R84  C38   C  CH2   0  -0.593  50.7208  20.5651  -35.2593
 R84  C39   C  CH2   0  -0.566  49.8440  19.7342  -36.1799
 R84  C40   C  C     0   0.543  50.5795  18.8961  -37.1905
 R84  O41   O  O     0  -0.454  50.1940  17.8270  -37.5953
 R84  O42   O  OH1   0  -0.593  51.6783  19.4884  -37.6440
 R84  C43   C  CH2   0  -0.438  52.6367  21.2246  -30.7666
 R84  C44   C  CH2   0  -0.326  52.1917  20.1601  -29.7769
 R84  H11C  H  HCH3  0   0.270  55.3539  15.3146  -22.4283
 R84  H12C  H  HCH3  0   0.235  54.9763  15.8048  -24.0905
 R84  H13C  H  HCH3  0   0.238  56.5787  16.1537  -23.3959
 R84  H4    H  HCR6  0   0.312  56.0503  17.6051  -25.0728
 R84  H71C  H  HCH3  0   0.269  57.2507  19.1478  -28.0496
 R84  H72C  H  HCH3  0   0.254  57.6935  18.5155  -26.4549
 R84  H73C  H  HCH3  0   0.236  56.2630  17.8776  -27.3019
 R84  H9    H  HCR6  0   0.288  53.8379  21.5487  -23.0968
 R84  H11   H  HNH1  0   0.405  53.1581  18.7062  -21.3436
 R84  H141  H  HCH2  0   0.291  52.6113  20.6325  -19.2008
 R84  H142  H  HCH2  0   0.272  53.0400  18.9363  -19.1832
 R84  H151  H  HCH2  0   0.290  55.1234  19.4528  -17.9019
 R84  H152  H  HCH2  0   0.277  54.7840  21.1657  -17.9872
 R84  H18   H  HOH1  0   0.483  52.1874  19.1320  -15.7762
 R84  H22   H  HNC1  0   0.408  54.2314  21.4508  -27.7722
 R84  H231  H  HCH2  0   0.283  52.0471  21.6439  -25.7974
 R84  H232  H  HCH2  0   0.277  51.7538  21.6294  -27.5041
 R84  H25   H  HCR6  0   0.249  51.7459  19.6603  -24.7022
 R84  H26   H  HCR6  0   0.249  51.9741  17.2163  -24.5042
 R84  H27   H  HCR6  0   0.251  52.8958  15.9170  -26.4101
 R84  H28   H  HCR6  0   0.260  53.5011  17.0520  -28.4929
 R84  H311  H  HCH2  0   0.263  55.1442  18.7097  -29.2163
 R84  H312  H  HCH2  0   0.216  53.9172  18.2120  -30.3638
 R84  H441  H  HCH2  0   0.227  51.7311  19.3065  -30.2965
 R84  H442  H  HCH2  0   0.258  51.4154  20.5703  -29.1330
 R84  H321  H  HCH2  0   0.242  55.3795  20.8919  -30.2664
 R84  H322  H  HCH2  0   0.244  55.6180  19.6242  -31.4550
 R84  H33   H  HCH1  0   0.255  54.1926  21.5982  -32.2001
 R84  H341  H  HCH2  0   0.247  54.1450  19.4202  -33.3431
 R84  H342  H  HCH2  0   0.233  52.8339  18.8637  -32.3032
 R84  H431  H  HCH2  0   0.236  52.9910  22.0926  -30.2030
 R84  H432  H  HCH2  0   0.244  51.7758  21.5620  -31.3466
 R84  H381  H  HCH2  0   0.297  50.0911  21.1228  -34.5626
 R84  H382  H  HCH2  0   0.292  51.2865  21.3181  -35.8133
 R84  H391  H  HCH2  0   0.278  49.1903  19.0760  -35.6085
 R84  H392  H  HCH2  0   0.299  49.1880  20.4076  -36.7401
 R84  H42   H  HOH1  0   0.480  52.1049  18.9285  -38.3098

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    1.334  0.020  1.334
 R84  C3   C4    aromatic  1.391  0.020  1.391
 R84  C3   C10   aromatic  1.403  0.020  1.403
 R84  C4   C5    aromatic  1.389  0.020  1.389
 R84  C5   O6    single    1.334  0.020  1.334
 R84  C5   C8    aromatic  1.400  0.020  1.400
 R84  O6   C7    single    1.417  0.020  1.417
 R84  C8   C9    aromatic  1.387  0.020  1.387
 R84  C8   S19   single    1.764  0.020  1.764
 R84  C9   C10   aromatic  1.379  0.020  1.379
 R84  C10  N11   single    1.407  0.020  1.407
 R84  N11  C12   single    1.354  0.020  1.354
 R84  C12  O13   double    1.218  0.020  1.218
 R84  C12  C14   single    1.514  0.020  1.514
 R84  C14  C15   single    1.523  0.020  1.523
 R84  C15  C16   single    1.505  0.020  1.505
 R84  C16  O17   double    1.206  0.020  1.206
 R84  C16  O18   single    1.328  0.020  1.328
 R84  S19  O20   double    1.457  0.020  1.457
 R84  S19  O21   double    1.453  0.020  1.453
 R84  S19  N22   single    1.645  0.020  1.645
 R84  N22  C23   single    1.464  0.020  1.464
 R84  C23  C24   single    1.509  0.020  1.509
 R84  C24  C25   aromatic  1.388  0.020  1.388
 R84  C24  C29   aromatic  1.405  0.020  1.405
 R84  C25  C26   aromatic  1.388  0.020  1.388
 R84  C26  C27   aromatic  1.385  0.020  1.385
 R84  C27  C28   aromatic  1.389  0.020  1.389
 R84  C28  C29   aromatic  1.394  0.020  1.394
 R84  C29  N30   single    1.413  0.020  1.413
 R84  N30  C31   single    1.454  0.020  1.454
 R84  N30  C44   single    1.464  0.020  1.464
 R84  C31  C32   single    1.523  0.020  1.523
 R84  C32  C33   single    1.531  0.020  1.531
 R84  C33  C34   single    1.521  0.020  1.521
 R84  C33  C43   single    1.531  0.020  1.531
 R84  C34  O35   single    1.434  0.020  1.434
 R84  O35  C36   single    1.323  0.020  1.323
 R84  C36  O37   double    1.207  0.020  1.207
 R84  C36  C38   single    1.505  0.020  1.505
 R84  C38  C39   single    1.519  0.020  1.519
 R84  C39  C40   single    1.505  0.020  1.505
 R84  C40  O41   double    1.206  0.020  1.206
 R84  C40  O42   single    1.328  0.020  1.328
 R84  C43  C44   single    1.520  0.020  1.520
 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  O18  H18   single    0.850  0.020  0.980
 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
 R84  O42  H42   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
 R84  H13C  C1   H12C  109.23  3.000
 R84  H13C  C1   H11C  108.88  3.000
 R84  H12C  C1   H11C  109.00  3.000
 R84  H13C  C1   O2    111.82  3.000
 R84  H12C  C1   O2    111.54  3.000
 R84  H11C  C1   O2    106.27  3.000
 R84  C3    O2   C1    119.19  3.000
 R84  C10   C3   C4    120.28  3.000
 R84  C10   C3   O2    115.99  3.000
 R84  C4    C3   O2    123.72  3.000
 R84  H4    C4   C5    119.67  3.000
 R84  H4    C4   C3    120.09  3.000
 R84  C5    C4   C3    120.23  3.000
 R84  C8    C5   O6    116.96  3.000
 R84  C8    C5   C4    119.36  3.000
 R84  O6    C5   C4    123.66  3.000
 R84  C7    O6   C5    119.05  3.000
 R84  H73C  C7   H72C  109.20  3.000
 R84  H73C  C7   H71C  109.04  3.000
 R84  H72C  C7   H71C  108.82  3.000
 R84  H73C  C7   O6    111.90  3.000
 R84  H72C  C7   O6    111.49  3.000
 R84  H71C  C7   O6    106.28  3.000
 R84  S19   C8   C9    119.22  3.000
 R84  S19   C8   C5    120.57  3.000
 R84  C9    C8   C5    120.01  3.000
 R84  H9    C9   C10   119.04  3.000
 R84  H9    C9   C8    119.95  3.000
 R84  C10   C9   C8    121.01  3.000
 R84  N11   C10  C9    121.21  3.000
 R84  N11   C10  C3    119.69  3.000
 R84  C9    C10  C3    119.09  3.000
 R84  H11   N11  C12   118.22  3.000
 R84  H11   N11  C10   118.01  3.000
 R84  C12   N11  C10   123.49  3.000
 R84  C14   C12  O13   122.80  3.000
 R84  C14   C12  N11   114.22  3.000
 R84  O13   C12  N11   122.95  3.000
 R84  H142  C14  H141  106.40  3.000
 R84  H142  C14  C15   111.21  3.000
 R84  H141  C14  C15   110.10  3.000
 R84  H142  C14  C12   110.34  3.000
 R84  H141  C14  C12   106.83  3.000
 R84  C15   C14  C12   111.73  3.000
 R84  H152  C15  H151  106.36  3.000
 R84  H152  C15  C16   107.56  3.000
 R84  H151  C15  C16   106.85  3.000
 R84  H152  C15  C14   110.82  3.000
 R84  H151  C15  C14   109.82  3.000
 R84  C16   C15  C14   115.00  3.000
 R84  O18   C16  O17   122.95  3.000
 R84  O18   C16  C15   113.06  3.000
 R84  O17   C16  C15   123.96  3.000
 R84  H18   O18  C16   110.04  3.000
 R84  N22   S19  O21   106.48  3.000
 R84  N22   S19  O20   106.71  3.000
 R84  O21   S19  O20   118.77  3.000
 R84  N22   S19  C8    107.21  3.000
 R84  O21   S19  C8    110.76  3.000
 R84  O20   S19  C8    106.34  3.000
 R84  H22   N22  C23   112.19  3.000
 R84  H22   N22  S19   113.78  3.000
 R84  C23   N22  S19   118.61  3.000
 R84  H232  C23  H231  105.17  3.000
 R84  H232  C23  C24   112.08  3.000
 R84  H231  C23  C24   109.70  3.000
 R84  H232  C23  N22   106.92  3.000
 R84  H231  C23  N22   108.89  3.000
 R84  C24   C23  N22   113.68  3.000
 R84  C29   C24  C25   119.19  3.000
 R84  C29   C24  C23   121.13  3.000
 R84  C25   C24  C23   119.60  3.000
 R84  H25   C25  C26   119.44  3.000
 R84  H25   C25  C24   119.04  3.000
 R84  C26   C25  C24   121.50  3.000
 R84  H26   C26  C27   120.70  3.000
 R84  H26   C26  C25   120.09  3.000
 R84  C27   C26  C25   119.21  3.000
 R84  H27   C27  C28   119.52  3.000
 R84  H27   C27  C26   120.35  3.000
 R84  C28   C27  C26   120.13  3.000
 R84  H28   C28  C29   120.06  3.000
 R84  H28   C28  C27   119.05  3.000
 R84  C29   C28  C27   120.88  3.000
 R84  N30   C29  C28   122.38  3.000
 R84  N30   C29  C24   118.58  3.000
 R84  C28   C29  C24   119.03  3.000
 R84  C44   N30  C31   110.03  3.000
 R84  C44   N30  C29   114.62  3.000
 R84  C31   N30  C29   116.87  3.000
 R84  H312  C31  H311  106.26  3.000
 R84  H312  C31  C32   110.19  3.000
 R84  H311  C31  C32   109.31  3.000
 R84  H312  C31  N30   111.81  3.000
 R84  H311  C31  N30   109.35  3.000
 R84  C32   C31  N30   109.84  3.000
 R84  H322  C32  H321  106.71  3.000
 R84  H322  C32  C33   110.68  3.000
 R84  H321  C32  C33   108.93  3.000
 R84  H322  C32  C31   109.11  3.000
 R84  H321  C32  C31   108.49  3.000
 R84  C33   C32  C31   112.72  3.000
 R84  H33   C33  C43   108.72  3.000
 R84  H33   C33  C34   107.34  3.000
 R84  C43   C33  C34   113.24  3.000
 R84  H33   C33  C32   108.10  3.000
 R84  C43   C33  C32   109.20  3.000
 R84  C34   C33  C32   110.09  3.000
 R84  H342  C34  H341  107.57  3.000
 R84  H342  C34  O35   109.59  3.000
 R84  H341  C34  O35   109.38  3.000
 R84  H342  C34  C33   112.28  3.000
 R84  H341  C34  C33   110.04  3.000
 R84  O35   C34  C33   107.95  3.000
 R84  C36   O35  C34   118.51  3.000
 R84  C38   C36  O37   124.24  3.000
 R84  C38   C36  O35   111.83  3.000
 R84  O37   C36  O35   123.93  3.000
 R84  H382  C38  H381  105.67  3.000
 R84  H382  C38  C39   111.63  3.000
 R84  H381  C38  C39   109.46  3.000
 R84  H382  C38  C36   108.80  3.000
 R84  H381  C38  C36   108.94  3.000
 R84  C39   C38  C36   112.10  3.000
 R84  H392  C39  H391  106.29  3.000
 R84  H392  C39  C40   106.97  3.000
 R84  H391  C39  C40   107.99  3.000
 R84  H392  C39  C38   108.65  3.000
 R84  H391  C39  C38   111.04  3.000
 R84  C40   C39  C38   115.44  3.000
 R84  O42   C40  O41   123.02  3.000
 R84  O42   C40  C39   112.66  3.000
 R84  O41   C40  C39   124.25  3.000
 R84  H42   O42  C40   109.95  3.000
 R84  H432  C43  H431  106.49  3.000
 R84  H432  C43  C44   109.37  3.000
 R84  H431  C43  C44   108.36  3.000
 R84  H432  C43  C33   111.30  3.000
 R84  H431  C43  C33   108.74  3.000
 R84  C44   C43  C33   112.36  3.000
 R84  H442  C44  H441  105.84  3.000
 R84  H442  C44  C43   109.26  3.000
 R84  H441  C44  C43   110.99  3.000
 R84  H442  C44  N30   110.26  3.000
 R84  H441  C44  N30   110.17  3.000
 R84  C43   C44  N30   110.22  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  CONST_37  H18   O18  C16  C15   180.00   0.0  0
 R84  CONST_38  H42   O42  C40  C39   180.00   0.0  0
 R84  Var_01    C31   N30  C29  C24   153.86  30.0  2
 R84  Var_02    C32   C31  N30  C29  -164.28  30.0  1
 R84  Var_03    C43   C44  N30  C29   162.94  30.0  1
 R84  Var_04    C33   C32  C31  N30   -57.00  30.0  1
 R84  Var_05    C33   C43  C44  N30    56.73  30.0  1
 R84  Var_06    C4    C3   O2   C1     -4.38  30.0  2
 R84  Var_07    O20   S19  C8   C5    176.88  30.0  2
 R84  Var_08    C8    C5   O6   C7    172.96  30.0  1
 R84  Var_09    C25   C24  C23  N22   119.56  30.0  2
 R84  Var_10    C23   N22  S19  C8     54.32  30.0  3
 R84  Var_11    C24   C23  N22  S19   -89.27  30.0  3
 R84  Var_12    H11C  C1   O2   C3   -177.46  30.0  3
 R84  Var_13    H71C  C7   O6   C5   -174.71  30.0  3
 R84  Var_14    C15   C14  C12  N11   150.36  30.0  3
 R84  Var_15    C16   C15  C14  C12   174.50  30.0  3
 R84  Var_16    O17   C16  C15  C14  -146.40  30.0  3
 R84  Var_17    O37   C36  O35  C34    -0.74  30.0  3
 R84  Var_18    C39   C38  C36  O35  -173.59  30.0  3
 R84  Var_19    C40   C39  C38  C36   -58.38  30.0  3
 R84  Var_20    O41   C40  C39  C38   147.70  30.0  3
 R84  Var_21    H341  C34  O35  C36    68.36  30.0  2

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-5  H18  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
 R84  plan-6  H42  0.020

