# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:07:27 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCCCCCC3
#
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
 ER5  ER5  '4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid'  ligand  73  38  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ER5
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
 ER5  F15  F  F     0  -0.289   0.3831   0.9520  -0.1528
 ER5  C9   C  CR6   0   0.674  -0.0188  -0.3073  -0.3255
 ER5  C10  C  CR6   0  -0.566   0.5537  -1.0308  -1.3585
 ER5  S30  S  S2    0   0.063   1.7323  -0.3251  -2.4554
 ER5  C31  C  CH2   0  -0.545   3.1881  -0.2052  -1.3564
 ER5  C32  C  CH2   0  -0.519   4.3002   0.5209  -2.1085
 ER5  C33  C  CR6   0   0.130   5.5112   0.6455  -1.2282
 ER5  C34  C  CR16  0  -0.290   6.5159  -0.3189  -1.2539
 ER5  C35  C  CR16  0  -0.238   7.6092  -0.2244  -0.4107
 ER5  C36  C  CR6   0  -0.097   7.7203   0.8388   0.4829
 ER5  C39  C  C     0   0.531   8.9086   0.8950   1.3672
 ER5  O40  O  O     0  -0.440   9.7964   0.0754   1.3526
 ER5  O41  O  OH1   0  -0.594   8.9006   1.9387   2.1851
 ER5  C37  C  CR16  0  -0.242   6.7187   1.8084   0.5136
 ER5  C38  C  CR16  0  -0.286   5.6288   1.7075  -0.3347
 ER5  C11  C  CR6   0   0.483   0.0952  -2.3242  -1.5471
 ER5  F14  F  F     0  -0.279   0.5775  -3.0686  -2.5333
 ER5  C12  C  CR6   0   0.510  -0.8645  -2.8614  -0.7155
 ER5  F13  F  F     0  -0.286  -1.2597  -4.1091  -0.9495
 ER5  C8   C  CR6   0   0.111  -0.9930  -0.8028   0.5417
 ER5  C7   C  CR6   0  -0.477  -1.3816  -2.1358   0.3510
 ER5  S37  S  S     0   1.386  -2.5222  -3.0209   1.4210
 ER5  O38  O  OS    0  -0.652  -3.6249  -3.4527   0.5791
 ER5  N40  N  NC2   0  -0.881  -1.6246  -4.3401   1.8096
 ER5  O39  O  OS    0  -0.618  -2.7867  -2.2532   2.6177
 ER5  N16  N  NH1   0  -0.643  -1.5640   0.0313   1.5143
 ER5  C18  C  CH1   0  -0.076  -2.5753   0.9748   1.0059
 ER5  C19  C  CH2   0  -0.484  -3.7814   0.2695   0.3770
 ER5  C20  C  CH2   0  -0.441  -3.7024  -0.0307  -1.1301
 ER5  C21  C  CH2   0  -0.436  -4.8881   0.5072  -1.9375
 ER5  C22  C  CH2   0  -0.439  -5.0230   2.0416  -1.9182
 ER5  C23  C  CH2   0  -0.458  -6.0510   2.5952  -0.9313
 ER5  C24  C  CH2   0  -0.428  -5.9953   4.1157  -0.7749
 ER5  C25  C  CH2   0  -0.432  -6.6312   4.6300   0.5225
 ER5  C26  C  CH2   0  -0.430  -5.7081   4.7734   1.7390
 ER5  C27  C  CH2   0  -0.438  -5.0328   3.5113   2.2918
 ER5  C28  C  CH2   0  -0.463  -3.7201   3.1468   1.6036
 ER5  C29  C  CH2   0  -0.454  -3.0333   1.8824   2.1481
 ER5  H1   H  HCH2  0   0.286   2.9160   0.3456  -0.4571
 ER5  H2   H  HCH2  0   0.292   3.5020  -1.2090  -1.0714
 ER5  H3   H  HCH2  0   0.271   4.5530  -0.0257  -3.0191
 ER5  H4   H  HCH2  0   0.271   3.9519   1.5114  -2.4085
 ER5  H5   H  HCR6  0   0.260   6.4465  -1.1509  -1.9440
 ER5  H6   H  HCR6  0   0.266   8.3799  -0.9822  -0.4504
 ER5  H7   H  HOH1  0   0.488   9.6972   1.9325   2.7363
 ER5  H8   H  HCR6  0   0.268   6.7776   2.6478   1.1924
 ER5  H9   H  HCR6  0   0.261   4.8599   2.4699  -0.3023
 ER5  H10  H  HNC2  0   0.425  -2.0955  -5.2172   1.6237
 ER5  H11  H  HNC2  0   0.425  -1.2310  -4.3012   2.7420
 ER5  H12  H  HNH1  0   0.366  -0.8368   0.5570   1.9847
 ER5  H13  H  HCH1  0   0.216  -2.1307   1.6232   0.2342
 ER5  H14  H  HCH2  0   0.245  -4.0090  -0.6317   0.9472
 ER5  H15  H  HCH2  0   0.252  -4.6375   0.9164   0.5539
 ER5  H16  H  HCH2  0   0.217  -2.7875   0.4050  -1.5458
 ER5  H17  H  HCH2  0   0.225  -3.6215  -1.1074  -1.2948
 ER5  H18  H  HCH2  0   0.225  -4.7694   0.1676  -2.9695
 ER5  H19  H  HCH2  0   0.217  -5.8157   0.0469  -1.5803
 ER5  H20  H  HCH2  0   0.212  -4.0433   2.4816  -1.6968
 ER5  H21  H  HCH2  0   0.228  -5.2803   2.4014  -2.9184
 ER5  H22  H  HCH2  0   0.228  -7.0562   2.2996  -1.2485
 ER5  H23  H  HCH2  0   0.225  -5.9208   2.1316   0.0469
 ER5  H24  H  HCH2  0   0.210  -4.9564   4.4584  -0.8255
 ER5  H25  H  HCH2  0   0.225  -6.4924   4.5755  -1.6335
 ER5  H26  H  HCH2  0   0.222  -7.0596   5.6189   0.3377
 ER5  H27  H  HCH2  0   0.211  -7.4811   3.9918   0.7896
 ER5  H28  H  HCH2  0   0.209  -4.9342   5.5160   1.5129
 ER5  H29  H  HCH2  0   0.223  -6.3089   5.2176   2.5376
 ER5  H30  H  HCH2  0   0.225  -4.8304   3.6624   3.3568
 ER5  H31  H  HCH2  0   0.211  -5.7242   2.6627   2.2432
 ER5  H32  H  HCH2  0   0.238  -3.8982   3.0238   0.5341
 ER5  H33  H  HCH2  0   0.232  -3.0349   3.9957   1.6784
 ER5  H34  H  HCH2  0   0.230  -3.7082   1.3183   2.8002
 ER5  H35  H  HCH2  0   0.233  -2.1769   2.1637   2.7675

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
 ER5  C24  C25  single    1.534  0.020  1.534
 ER5  C24  C23  single    1.530  0.020  1.530
 ER5  C25  C26  single    1.534  0.020  1.534
 ER5  C23  C22  single    1.529  0.020  1.529
 ER5  O39  S37  double    1.446  0.020  1.446
 ER5  C26  C27  single    1.534  0.020  1.534
 ER5  O38  S37  double    1.453  0.020  1.453
 ER5  S37  N40  single    1.642  0.020  1.642
 ER5  S37  C7   single    1.797  0.020  1.797
 ER5  C27  C28  single    1.526  0.020  1.526
 ER5  C22  C21  single    1.540  0.020  1.540
 ER5  C20  C21  single    1.532  0.020  1.532
 ER5  C20  C19  single    1.539  0.020  1.539
 ER5  C29  C28  single    1.538  0.020  1.538
 ER5  C29  C18  single    1.529  0.020  1.529
 ER5  C7   C12  aromatic  1.390  0.020  1.390
 ER5  C7   C8   aromatic  1.402  0.020  1.402
 ER5  N16  C18  single    1.474  0.020  1.474
 ER5  N16  C8   single    1.403  0.020  1.403
 ER5  F13  C12  single    1.330  0.020  1.330
 ER5  C19  C18  single    1.532  0.020  1.532
 ER5  C12  C11  aromatic  1.379  0.020  1.379
 ER5  C8   C9   aromatic  1.395  0.020  1.395
 ER5  C11  F14  single    1.326  0.020  1.326
 ER5  C11  C10  aromatic  1.385  0.020  1.385
 ER5  C9   C10  aromatic  1.385  0.020  1.385
 ER5  C9   F15  single    1.333  0.020  1.333
 ER5  C10  S30  single    1.758  0.020  1.758
 ER5  C32  C31  single    1.526  0.020  1.526
 ER5  C32  C33  single    1.502  0.020  1.502
 ER5  C31  S30  single    1.828  0.020  1.828
 ER5  C38  C33  aromatic  1.393  0.020  1.393
 ER5  C38  C37  aromatic  1.385  0.020  1.385
 ER5  C33  C34  aromatic  1.393  0.020  1.393
 ER5  C37  C36  aromatic  1.394  0.020  1.394
 ER5  C34  C35  aromatic  1.384  0.020  1.384
 ER5  C36  C35  aromatic  1.393  0.020  1.393
 ER5  C36  C39  single    1.482  0.020  1.482
 ER5  C39  O40  double    1.208  0.020  1.208
 ER5  C39  O41  single    1.326  0.020  1.326
 ER5  C31  H1   single    0.970  0.020  1.090
 ER5  C31  H2   single    0.970  0.020  1.090
 ER5  C32  H3   single    0.970  0.020  1.090
 ER5  C32  H4   single    0.970  0.020  1.090
 ER5  C34  H5   single    0.930  0.020  1.080
 ER5  C35  H6   single    0.930  0.020  1.080
 ER5  O41  H7   single    0.850  0.020  0.980
 ER5  C37  H8   single    0.930  0.020  1.080
 ER5  C38  H9   single    0.930  0.020  1.080
 ER5  N40  H10  single    0.890  0.020  1.040
 ER5  N40  H11  single    0.890  0.020  1.040
 ER5  N16  H12  single    0.890  0.020  1.040
 ER5  C18  H13  single    0.970  0.020  1.090
 ER5  C19  H14  single    0.970  0.020  1.090
 ER5  C19  H15  single    0.970  0.020  1.090
 ER5  C20  H16  single    0.970  0.020  1.090
 ER5  C20  H17  single    0.970  0.020  1.090
 ER5  C21  H18  single    0.970  0.020  1.090
 ER5  C21  H19  single    0.970  0.020  1.090
 ER5  C22  H20  single    0.970  0.020  1.090
 ER5  C22  H21  single    0.970  0.020  1.090
 ER5  C23  H22  single    0.970  0.020  1.090
 ER5  C23  H23  single    0.970  0.020  1.090
 ER5  C24  H24  single    0.970  0.020  1.090
 ER5  C24  H25  single    0.970  0.020  1.090
 ER5  C25  H26  single    0.970  0.020  1.090
 ER5  C25  H27  single    0.970  0.020  1.090
 ER5  C26  H28  single    0.970  0.020  1.090
 ER5  C26  H29  single    0.970  0.020  1.090
 ER5  C27  H30  single    0.970  0.020  1.090
 ER5  C27  H31  single    0.970  0.020  1.090
 ER5  C28  H32  single    0.970  0.020  1.090
 ER5  C28  H33  single    0.970  0.020  1.090
 ER5  C29  H34  single    0.970  0.020  1.090
 ER5  C29  H35  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
 ER5  C8   C9   C10  124.52  3.000
 ER5  C10  C9   F15  117.74  3.000
 ER5  C8   C9   F15  117.74  3.000
 ER5  C11  C10  S30  120.79  3.000
 ER5  S30  C10  C9   122.19  3.000
 ER5  C11  C10  C9   116.91  3.000
 ER5  C31  S30  C10  100.67  3.000
 ER5  H2   C31  H1   108.78  3.000
 ER5  H2   C31  C32  110.93  3.000
 ER5  H1   C31  C32  110.38  3.000
 ER5  H2   C31  S30  109.04  3.000
 ER5  H1   C31  S30  109.31  3.000
 ER5  C32  C31  S30  108.38  3.000
 ER5  H4   C32  H3   107.39  3.000
 ER5  H4   C32  C33  110.06  3.000
 ER5  H3   C32  C33  110.10  3.000
 ER5  H4   C32  C31  109.54  3.000
 ER5  H3   C32  C31  109.96  3.000
 ER5  C33  C32  C31  109.76  3.000
 ER5  C38  C33  C34  118.61  3.000
 ER5  C34  C33  C32  120.88  3.000
 ER5  C38  C33  C32  120.48  3.000
 ER5  H5   C34  C35  119.43  3.000
 ER5  H5   C34  C33  119.82  3.000
 ER5  C35  C34  C33  120.75  3.000
 ER5  H6   C35  C36  120.09  3.000
 ER5  H6   C35  C34  119.52  3.000
 ER5  C36  C35  C34  120.39  3.000
 ER5  C37  C36  C39  122.43  3.000
 ER5  C39  C36  C35  118.39  3.000
 ER5  C37  C36  C35  119.17  3.000
 ER5  O41  C39  O40  123.08  3.000
 ER5  O41  C39  C36  113.14  3.000
 ER5  O40  C39  C36  123.78  3.000
 ER5  H7   O41  C39  109.93  3.000
 ER5  H8   C37  C38  118.95  3.000
 ER5  H8   C37  C36  120.97  3.000
 ER5  C38  C37  C36  120.08  3.000
 ER5  H9   C38  C37  119.28  3.000
 ER5  H9   C38  C33  119.72  3.000
 ER5  C37  C38  C33  121.00  3.000
 ER5  C12  C11  F14  118.87  3.000
 ER5  F14  C11  C10  120.33  3.000
 ER5  C12  C11  C10  120.80  3.000
 ER5  C7   C12  F13  120.95  3.000
 ER5  F13  C12  C11  117.80  3.000
 ER5  C7   C12  C11  121.23  3.000
 ER5  N16  C8   C7   123.16  3.000
 ER5  N16  C8   C9   120.27  3.000
 ER5  C7   C8   C9   116.54  3.000
 ER5  S37  C7   C8   124.29  3.000
 ER5  C8   C7   C12  119.85  3.000
 ER5  S37  C7   C12  115.85  3.000
 ER5  O39  S37  N40  109.30  3.000
 ER5  N40  S37  O38  108.25  3.000
 ER5  O39  S37  O38  119.89  3.000
 ER5  N40  S37  C7   100.93  3.000
 ER5  O38  S37  C7   106.44  3.000
 ER5  O39  S37  C7   110.33  3.000
 ER5  H11  N40  H10  112.51  3.000
 ER5  H11  N40  S37  113.54  3.000
 ER5  H10  N40  S37  113.46  3.000
 ER5  H12  N16  C18  108.70  3.000
 ER5  H12  N16  C8   109.77  3.000
 ER5  C18  N16  C8   114.89  3.000
 ER5  H13  C18  C29  107.15  3.000
 ER5  H13  C18  C19  107.52  3.000
 ER5  C29  C18  C19  110.13  3.000
 ER5  H13  C18  N16  109.97  3.000
 ER5  C19  C18  N16  112.77  3.000
 ER5  C29  C18  N16  109.14  3.000
 ER5  H15  C19  H14  104.01  3.000
 ER5  H15  C19  C20  108.41  3.000
 ER5  H14  C19  C20  111.20  3.000
 ER5  H15  C19  C18  106.20  3.000
 ER5  H14  C19  C18  109.28  3.000
 ER5  C20  C19  C18  116.84  3.000
 ER5  H17  C20  H16  105.84  3.000
 ER5  H17  C20  C21  108.90  3.000
 ER5  H16  C20  C21  107.87  3.000
 ER5  H17  C20  C19  110.11  3.000
 ER5  H16  C20  C19  109.70  3.000
 ER5  C21  C20  C19  114.08  3.000
 ER5  H19  C21  H18  105.62  3.000
 ER5  H19  C21  C22  109.89  3.000
 ER5  H18  C21  C22  109.32  3.000
 ER5  H19  C21  C20  109.64  3.000
 ER5  H18  C21  C20  107.73  3.000
 ER5  C22  C21  C20  114.26  3.000
 ER5  H21  C22  H20  105.23  3.000
 ER5  H21  C22  C23  108.24  3.000
 ER5  H20  C22  C23  108.98  3.000
 ER5  H21  C22  C21  109.68  3.000
 ER5  H20  C22  C21  108.90  3.000
 ER5  C23  C22  C21  115.32  3.000
 ER5  H23  C23  H22  104.76  3.000
 ER5  H23  C23  C24  109.06  3.000
 ER5  H22  C23  C24  109.36  3.000
 ER5  H23  C23  C22  110.17  3.000
 ER5  H22  C23  C22  109.43  3.000
 ER5  C24  C23  C22  113.67  3.000
 ER5  H25  C24  H24  105.27  3.000
 ER5  H25  C24  C25  109.56  3.000
 ER5  H24  C24  C25  109.12  3.000
 ER5  H25  C24  C23  108.73  3.000
 ER5  H24  C24  C23  109.93  3.000
 ER5  C25  C24  C23  113.88  3.000
 ER5  H27  C25  H26  105.31  3.000
 ER5  H27  C25  C26  109.14  3.000
 ER5  H26  C25  C26  106.57  3.000
 ER5  H27  C25  C24  109.42  3.000
 ER5  H26  C25  C24  108.83  3.000
 ER5  C26  C25  C24  116.92  3.000
 ER5  H29  C26  H28  105.27  3.000
 ER5  H29  C26  C27  108.23  3.000
 ER5  H28  C26  C27  108.71  3.000
 ER5  H29  C26  C25  106.66  3.000
 ER5  H28  C26  C25  108.95  3.000
 ER5  C27  C26  C25  118.27  3.000
 ER5  H31  C27  H30  105.47  3.000
 ER5  H31  C27  C28  109.74  3.000
 ER5  H30  C27  C28  108.21  3.000
 ER5  H31  C27  C26  110.08  3.000
 ER5  H30  C27  C26  108.56  3.000
 ER5  C28  C27  C26  114.36  3.000
 ER5  H33  C28  H32  104.88  3.000
 ER5  H33  C28  C29  109.52  3.000
 ER5  H32  C28  C29  109.09  3.000
 ER5  H33  C28  C27  108.83  3.000
 ER5  H32  C28  C27  109.17  3.000
 ER5  C29  C28  C27  114.88  3.000
 ER5  H35  C29  H34  106.13  3.000
 ER5  H35  C29  C28  109.79  3.000
 ER5  H34  C29  C28  111.03  3.000
 ER5  H35  C29  C18  109.95  3.000
 ER5  H34  C29  C18  108.89  3.000
 ER5  C28  C29  C18  110.93  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
 ER5  CONST_01  C12  C7   C8   C9      0.00   0.0  0
 ER5  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 ER5  CONST_03  C7   C12  C11  C10     0.00   0.0  0
 ER5  CONST_04  C7   C8   C9   C10     0.00   0.0  0
 ER5  CONST_05  C36  C37  C38  C33     0.00   0.0  0
 ER5  CONST_06  C36  C35  C34  C33     0.00   0.0  0
 ER5  CONST_07  C37  C38  C33  C34     0.00   0.0  0
 ER5  CONST_08  C37  C36  C35  C34     0.00   0.0  0
 ER5  CONST_09  C38  C33  C34  C35     0.00   0.0  0
 ER5  CONST_10  C38  C37  C36  C35     0.00   0.0  0
 ER5  CONST_11  C8   C7   C12  C11     0.00   0.0  0
 ER5  CONST_12  C8   C9   C10  C11     0.00   0.0  0
 ER5  CONST_13  C7   C8   C9   F15   180.00   0.0  0
 ER5  CONST_14  C11  C10  C9   F15   180.00   0.0  0
 ER5  CONST_15  S37  C7   C8   C9    180.00   0.0  0
 ER5  CONST_16  F14  C11  C10  C9    180.00   0.0  0
 ER5  CONST_17  F13  C12  C11  C10   180.00   0.0  0
 ER5  CONST_18  N16  C8   C9   C10   180.00   0.0  0
 ER5  CONST_19  C12  C11  C10  S30   180.00   0.0  0
 ER5  CONST_20  C8   C9   C10  S30   180.00   0.0  0
 ER5  CONST_21  C37  C38  C33  C32   180.00   0.0  0
 ER5  CONST_22  C35  C34  C33  C32   180.00   0.0  0
 ER5  CONST_23  C39  C36  C35  C34   180.00   0.0  0
 ER5  CONST_24  C38  C37  C36  C39   180.00   0.0  0
 ER5  CONST_25  S37  C7   C12  C11   180.00   0.0  0
 ER5  CONST_26  C7   C12  C11  F14   180.00   0.0  0
 ER5  CONST_27  N16  C8   C7   C12   180.00   0.0  0
 ER5  CONST_28  C8   C7   C12  F13   180.00   0.0  0
 ER5  CONST_31  H8   C37  C38  C33   180.00   0.0  0
 ER5  CONST_32  H6   C35  C34  C33   180.00   0.0  0
 ER5  CONST_33  H9   C38  C33  C34   180.00   0.0  0
 ER5  CONST_34  H5   C34  C35  C36   180.00   0.0  0
 ER5  CONST_36  H7   O41  C39  C36   180.00   0.0  0
 ER5  Var_01    C27  C28  C29  C18   133.74  30.0  1
 ER5  Var_02    C21  C20  C19  C18  -126.08  30.0  1
 ER5  Var_03    C22  C21  C20  C19    62.93  30.0  1
 ER5  Var_04    C23  C22  C21  C20   -99.19  30.0  1
 ER5  Var_05    C24  C23  C22  C21   170.52  30.0  1
 ER5  Var_06    C25  C24  C23  C22  -159.38  30.0  1
 ER5  Var_07    C26  C25  C24  C23    90.89  30.0  1
 ER5  Var_08    C27  C26  C25  C24   -62.05  30.0  1
 ER5  Var_09    C28  C27  C26  C25    85.87  30.0  1
 ER5  Var_10    C29  C28  C27  C26  -179.96  30.0  1
 ER5  Var_11    C38  C33  C32  C31   -85.53  30.0  2
 ER5  Var_12    C11  C10  S30  C31  -111.69  30.0  2
 ER5  Var_13    O40  C39  C36  C35     0.59  30.0  2
 ER5  Var_14    O39  S37  C7   C12   169.14  30.0  3
 ER5  Var_15    C32  C31  S30  C10  -174.67  30.0  2
 ER5  Var_16    C33  C32  C31  S30   179.60  30.0  1
 ER5  Var_17    H10  N40  S37  C7   -126.59  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
 ER5  chir_01  C18  C29  N16  C19  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
 ER5  plan-1  C32  0.020
 ER5  plan-1  C33  0.020
 ER5  plan-1  C34  0.020
 ER5  plan-1  C35  0.020
 ER5  plan-1  C36  0.020
 ER5  plan-1  C39  0.020
 ER5  plan-1  C37  0.020
 ER5  plan-1  C38  0.020
 ER5  plan-1  H5   0.020
 ER5  plan-1  H6   0.020
 ER5  plan-1  H8   0.020
 ER5  plan-1  H9   0.020
 ER5  plan-2  F15  0.020
 ER5  plan-2  C9   0.020
 ER5  plan-2  C10  0.020
 ER5  plan-2  S30  0.020
 ER5  plan-2  C11  0.020
 ER5  plan-2  F14  0.020
 ER5  plan-2  C12  0.020
 ER5  plan-2  F13  0.020
 ER5  plan-2  C8   0.020
 ER5  plan-2  C7   0.020
 ER5  plan-2  S37  0.020
 ER5  plan-2  N16  0.020
 ER5  plan-3  C8   0.020
 ER5  plan-3  N16  0.020
 ER5  plan-3  C18  0.020
 ER5  plan-3  H12  0.020
 ER5  plan-4  C36  0.020
 ER5  plan-4  C39  0.020
 ER5  plan-4  O40  0.020
 ER5  plan-4  O41  0.020
 ER5  plan-4  H7   0.020

