# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 10:35:43 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  72  38  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.292  -0.3398   0.9400   0.0615
 ER5  C9   C  CR6    0   0.665  -0.6101  -0.3354  -0.2195
 ER5  C10  C  CR6    0  -0.564  -0.0567  -0.8742  -1.3687
 ER5  S30  S  S2     0   0.060   0.9339   0.0757  -2.4670
 ER5  C31  C  CH2    0  -0.543   2.4499   0.2772  -1.4636
 ER5  C32  C  CH2    0  -0.515   3.4679   1.0798  -2.2682
 ER5  C33  C  CR6    0   0.114   4.7200   1.2664  -1.4563
 ER5  C34  C  CR16   0  -0.294   5.7707   0.3563  -1.5395
 ER5  C35  C  CR16   0  -0.274   6.9009   0.5013  -0.7479
 ER5  C36  C  CR6    0  -0.113   7.0153   1.5562   0.1539
 ER5  C39  C  C      0   0.394   8.2513   1.7077   1.0307
 ER5  O40  O  O      0  -0.595   9.1480   0.8546   0.8848
 ER5  O41  O  OC    -1  -0.595   8.2598   2.6694   1.8232
 ER5  C37  C  CR16   0  -0.274   5.9648   2.4673   0.2329
 ER5  C38  C  CR16   0  -0.292   4.8349   2.3254  -0.5588
 ER5  C11  C  CR6    0   0.483  -0.3778  -2.1899  -1.6603
 ER5  F14  F  F      0  -0.279   0.0983  -2.7695  -2.7542
 ER5  C12  C  CR6    0   0.508  -1.1885  -2.9212  -0.8180
 ER5  F13  F  F      0  -0.288  -1.4490  -4.1841  -1.1457
 ER5  C8   C  CR6    0   0.117  -1.4474  -1.0267   0.6560
 ER5  C7   C  CR6    0  -0.471  -1.6897  -2.3744   0.3563
 ER5  S37  S  S      0   1.384  -2.6098  -3.5004   1.4132
 ER5  O38  O  OS     0  -0.651  -3.7300  -3.9757   0.6199
 ER5  N40  N  NC2    0  -0.883  -1.5299  -4.7223   1.5948
 ER5  O39  O  OS     0  -0.620  -2.8426  -2.8967   2.7062
 ER5  N16  N  NH1    0  -0.653  -2.0176  -0.3734   1.7566
 ER5  C18  C  CH1    0  -0.057  -3.1901   0.4912   1.4990
 ER5  C19  C  CH2    0  -0.498  -4.3374  -0.2783   0.8313
 ER5  C20  C  CH2    0  -0.429  -4.3664  -0.3376  -0.7027
 ER5  C21  C  CH2    0  -0.447  -4.6612   1.0097  -1.3834
 ER5  C22  C  CH2    0  -0.456  -3.4338   1.7514  -1.9257
 ER5  C23  C  CH2    0  -0.429  -3.5907   3.2717  -2.0034
 ER5  C24  C  CH2    0  -0.450  -3.6536   3.9386  -0.6169
 ER5  C25  C  CH2    0  -0.454  -5.0532   4.3461  -0.1426
 ER5  C26  C  CH2    0  -0.428  -5.2188   4.3820   1.3782
 ER5  C27  C  CH2    0  -0.453  -5.1634   2.9819   2.0165
 ER5  C28  C  CH2    0  -0.456  -3.8665   2.6303   2.7496
 ER5  C29  C  CH2    0  -0.466  -3.5838   1.1295   2.8477
 ER5  H1   H  HCH2   0   0.283   2.2034   0.7965  -0.5385
 ER5  H2   H  HCH2   0   0.288   2.8421  -0.7098  -1.2184
 ER5  H3   H  HCH2   0   0.263   3.6958   0.5589  -3.2006
 ER5  H4   H  HCH2   0   0.264   3.0428   2.0502  -2.5347
 ER5  H5   H  HCR6   0   0.242   5.7062  -0.4742  -2.2335
 ER5  H6   H  HCR6   0   0.241   7.7066  -0.2161  -0.8319
 ER5  H8   H  HCR6   0   0.241   6.0324   3.2982   0.9226
 ER5  H9   H  HCR6   0   0.242   4.0306   3.0483  -0.4784
 ER5  H10  H  HNC2   0   0.426  -1.1469  -4.7906   2.5294
 ER5  H11  H  HNC2   0   0.424  -1.8430  -5.6130   1.2306
 ER5  H12  H  HNH1   0   0.368  -1.3114   0.1797   2.2257
 ER5  H13  H  HCH1   0   0.228  -2.9037   1.3134   0.8299
 ER5  H14  H  HCH2   0   0.239  -4.3706  -1.2877   1.2440
 ER5  H15  H  HCH2   0   0.244  -5.2786   0.1761   1.1486
 ER5  H16  H  HCH2   0   0.213  -3.4411  -0.7586  -1.1064
 ER5  H17  H  HCH2   0   0.232  -5.1459  -1.0546  -0.9710
 ER5  H18  H  HCH2   0   0.231  -5.3591   0.8546  -2.2105
 ER5  H19  H  HCH2   0   0.230  -5.2022   1.6475  -0.6816
 ER5  H20  H  HCH2   0   0.213  -2.5632   1.5386  -1.2998
 ER5  H21  H  HCH2   0   0.225  -3.1836   1.3513  -2.9126
 ER5  H22  H  HCH2   0   0.225  -2.7436   3.6737  -2.5643
 ER5  H23  H  HCH2   0   0.215  -4.4816   3.5284  -2.5869
 ER5  H24  H  HCH2   0   0.227  -3.1950   3.2594   0.1065
 ER5  H25  H  HCH2   0   0.230  -3.0171   4.8274  -0.6030
 ER5  H26  H  HCH2   0   0.224  -5.3006   5.3244  -0.5649
 ER5  H27  H  HCH2   0   0.216  -5.8000   3.6570  -0.5491
 ER5  H28  H  HCH2   0   0.215  -4.4603   5.0347   1.8240
 ER5  H29  H  HCH2   0   0.225  -6.1802   4.8483   1.6066
 ER5  H30  H  HCH2   0   0.231  -5.9932   2.8550   2.7166
 ER5  H31  H  HCH2   0   0.228  -5.3400   2.2442   1.2335
 ER5  H32  H  HCH2   0   0.218  -3.0112   3.1067   2.2600
 ER5  H33  H  HCH2   0   0.231  -3.8979   3.0556   3.7565
 ER5  H34  H  HCH2   0   0.231  -4.4398   0.6005   3.2784
 ER5  H35  H  HCH2   0   0.236  -2.7638   0.9886   3.5566

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    1.533  0.020  1.533
 ER5  C24  C23  single    1.540  0.020  1.540
 ER5  C25  C26  single    1.530  0.020  1.530
 ER5  C23  C22  single    1.530  0.020  1.530
 ER5  O39  S37  double    1.446  0.020  1.446
 ER5  C26  C27  single    1.540  0.020  1.540
 ER5  O38  S37  double    1.453  0.020  1.453
 ER5  S37  N40  single    1.641  0.020  1.641
 ER5  S37  C7   single    1.798  0.020  1.798
 ER5  C27  C28  single    1.531  0.020  1.531
 ER5  C22  C21  single    1.533  0.020  1.533
 ER5  C20  C21  single    1.538  0.020  1.538
 ER5  C20  C19  single    1.535  0.020  1.535
 ER5  C29  C28  single    1.530  0.020  1.530
 ER5  C29  C18  single    1.543  0.020  1.543
 ER5  C7   C12  aromatic  1.389  0.020  1.389
 ER5  C7   C8   aromatic  1.402  0.020  1.402
 ER5  N16  C18  single    1.479  0.020  1.479
 ER5  N16  C8   single    1.401  0.020  1.401
 ER5  F13  C12  single    1.331  0.020  1.331
 ER5  C19  C18  single    1.534  0.020  1.534
 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    1.334  0.020  1.334
 ER5  C10  S30  single    1.758  0.020  1.758
 ER5  C32  C31  single    1.526  0.020  1.526
 ER5  C32  C33  single    1.504  0.020  1.504
 ER5  C31  S30  single    1.829  0.020  1.829
 ER5  C38  C33  aromatic  1.393  0.020  1.393
 ER5  C38  C37  aromatic  1.387  0.020  1.387
 ER5  C33  C34  aromatic  1.392  0.020  1.392
 ER5  C37  C36  aromatic  1.393  0.020  1.393
 ER5  C34  C35  aromatic  1.387  0.020  1.387
 ER5  C36  C35  aromatic  1.393  0.020  1.393
 ER5  C36  C39  single    1.523  0.020  1.523
 ER5  C39  O40  deloc     1.246  0.020  1.246
 ER5  C39  O41  deloc     1.246  0.020  1.246
 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  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  124.62  3.000
 ER5  C10  C9   F15  117.77  3.000
 ER5  C8   C9   F15  117.61  3.000
 ER5  C11  C10  S30  120.82  3.000
 ER5  S30  C10  C9   122.25  3.000
 ER5  C11  C10  C9   116.84  3.000
 ER5  C31  S30  C10  100.59  3.000
 ER5  H2   C31  H1   108.79  3.000
 ER5  H2   C31  C32  110.79  3.000
 ER5  H1   C31  C32  110.38  3.000
 ER5  H2   C31  S30  108.77  3.000
 ER5  H1   C31  S30  109.32  3.000
 ER5  C32  C31  S30  108.76  3.000
 ER5  H4   C32  H3   107.25  3.000
 ER5  H4   C32  C33  110.21  3.000
 ER5  H3   C32  C33  110.27  3.000
 ER5  H4   C32  C31  109.65  3.000
 ER5  H3   C32  C31  109.79  3.000
 ER5  C33  C32  C31  109.64  3.000
 ER5  C38  C33  C34  118.24  3.000
 ER5  C34  C33  C32  120.99  3.000
 ER5  C38  C33  C32  120.72  3.000
 ER5  H5   C34  C35  119.58  3.000
 ER5  H5   C34  C33  119.60  3.000
 ER5  C35  C34  C33  120.82  3.000
 ER5  H6   C35  C36  119.43  3.000
 ER5  H6   C35  C34  119.54  3.000
 ER5  C36  C35  C34  121.03  3.000
 ER5  C37  C36  C39  120.96  3.000
 ER5  C39  C36  C35  120.99  3.000
 ER5  C37  C36  C35  118.06  3.000
 ER5  O41  C39  O40  126.71  3.000
 ER5  O41  C39  C36  116.64  3.000
 ER5  O40  C39  C36  116.65  3.000
 ER5  H8   C37  C38  119.56  3.000
 ER5  H8   C37  C36  119.43  3.000
 ER5  C38  C37  C36  121.01  3.000
 ER5  H9   C38  C37  119.58  3.000
 ER5  H9   C38  C33  119.57  3.000
 ER5  C37  C38  C33  120.85  3.000
 ER5  C12  C11  F14  118.89  3.000
 ER5  F14  C11  C10  120.36  3.000
 ER5  C12  C11  C10  120.75  3.000
 ER5  C7   C12  F13  120.75  3.000
 ER5  F13  C12  C11  117.91  3.000
 ER5  C7   C12  C11  121.32  3.000
 ER5  N16  C8   C7   123.09  3.000
 ER5  N16  C8   C9   120.42  3.000
 ER5  C7   C8   C9   116.49  3.000
 ER5  S37  C7   C8   124.40  3.000
 ER5  C8   C7   C12  119.80  3.000
 ER5  S37  C7   C12  115.80  3.000
 ER5  O39  S37  N40  108.54  3.000
 ER5  N40  S37  O38  108.92  3.000
 ER5  O39  S37  O38  120.05  3.000
 ER5  N40  S37  C7   101.23  3.000
 ER5  O38  S37  C7   106.18  3.000
 ER5  O39  S37  C7   110.29  3.000
 ER5  H11  N40  H10  112.95  3.000
 ER5  H11  N40  S37  114.34  3.000
 ER5  H10  N40  S37  113.67  3.000
 ER5  H12  N16  C18  108.32  3.000
 ER5  H12  N16  C8   109.56  3.000
 ER5  C18  N16  C8   117.28  3.000
 ER5  H13  C18  C29  106.82  3.000
 ER5  H13  C18  C19  107.78  3.000
 ER5  C29  C18  C19  113.39  3.000
 ER5  H13  C18  N16  109.70  3.000
 ER5  C19  C18  N16  112.04  3.000
 ER5  C29  C18  N16  106.97  3.000
 ER5  H15  C19  H14  104.40  3.000
 ER5  H15  C19  C20  106.86  3.000
 ER5  H14  C19  C20  109.98  3.000
 ER5  H15  C19  C18  108.02  3.000
 ER5  H14  C19  C18  108.79  3.000
 ER5  C20  C19  C18  117.92  3.000
 ER5  H17  C20  H16  105.09  3.000
 ER5  H17  C20  C21  109.23  3.000
 ER5  H16  C20  C21  109.63  3.000
 ER5  H17  C20  C19  106.51  3.000
 ER5  H16  C20  C19  111.57  3.000
 ER5  C21  C20  C19  114.33  3.000
 ER5  H19  C21  H18  104.65  3.000
 ER5  H19  C21  C22  109.96  3.000
 ER5  H18  C21  C22  108.18  3.000
 ER5  H19  C21  C20  108.80  3.000
 ER5  H18  C21  C20  109.45  3.000
 ER5  C22  C21  C20  115.26  3.000
 ER5  H21  C22  H20  105.26  3.000
 ER5  H21  C22  C23  109.94  3.000
 ER5  H20  C22  C23  107.71  3.000
 ER5  H21  C22  C21  108.98  3.000
 ER5  H20  C22  C21  109.93  3.000
 ER5  C23  C22  C21  114.61  3.000
 ER5  H23  C23  H22  105.71  3.000
 ER5  H23  C23  C24  110.17  3.000
 ER5  H22  C23  C24  109.54  3.000
 ER5  H23  C23  C22  110.08  3.000
 ER5  H22  C23  C22  108.18  3.000
 ER5  C24  C23  C22  112.88  3.000
 ER5  H25  C24  H24  104.62  3.000
 ER5  H25  C24  C25  108.15  3.000
 ER5  H24  C24  C25  110.09  3.000
 ER5  H25  C24  C23  109.87  3.000
 ER5  H24  C24  C23  108.04  3.000
 ER5  C25  C24  C23  115.53  3.000
 ER5  H27  C25  H26  105.39  3.000
 ER5  H27  C25  C26  108.06  3.000
 ER5  H26  C25  C26  109.76  3.000
 ER5  H27  C25  C24  109.92  3.000
 ER5  H26  C25  C24  108.96  3.000
 ER5  C26  C25  C24  114.37  3.000
 ER5  H29  C26  H28  105.66  3.000
 ER5  H29  C26  C27  109.46  3.000
 ER5  H28  C26  C27  110.38  3.000
 ER5  H29  C26  C25  108.24  3.000
 ER5  H28  C26  C25  110.09  3.000
 ER5  C27  C26  C25  112.75  3.000
 ER5  H31  C27  H30  104.98  3.000
 ER5  H31  C27  C28  109.02  3.000
 ER5  H30  C27  C28  108.05  3.000
 ER5  H31  C27  C26  108.16  3.000
 ER5  H30  C27  C26  110.11  3.000
 ER5  C28  C27  C26  115.97  3.000
 ER5  H33  C28  H32  105.37  3.000
 ER5  H33  C28  C29  109.13  3.000
 ER5  H32  C28  C29  108.13  3.000
 ER5  H33  C28  C27  109.11  3.000
 ER5  H32  C28  C27  110.35  3.000
 ER5  C29  C28  C27  114.36  3.000
 ER5  H35  C29  H34  105.62  3.000
 ER5  H35  C29  C28  107.85  3.000
 ER5  H34  C29  C28  110.78  3.000
 ER5  H35  C29  C18  108.79  3.000
 ER5  H34  C29  C18  110.09  3.000
 ER5  C28  C29  C18  113.38  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  Var_01    C27  C28  C29  C18    71.09  30.0  1
 ER5  Var_02    C21  C20  C19  C18   -68.41  30.0  1
 ER5  Var_03    C22  C21  C20  C19   100.04  30.0  1
 ER5  Var_04    C23  C22  C21  C20  -153.32  30.0  1
 ER5  Var_05    C24  C23  C22  C21    68.76  30.0  1
 ER5  Var_06    C25  C24  C23  C22  -102.11  30.0  1
 ER5  Var_07    C26  C25  C24  C23   152.88  30.0  1
 ER5  Var_08    C27  C26  C25  C24   -68.64  30.0  1
 ER5  Var_09    C28  C27  C26  C25   104.64  30.0  1
 ER5  Var_10    C29  C28  C27  C26  -155.35  30.0  1
 ER5  Var_11    C38  C33  C32  C31   -86.00  30.0  2
 ER5  Var_12    C11  C10  S30  C31  -112.13  30.0  1
 ER5  Var_13    O40  C39  C36  C35     0.84  30.0  2
 ER5  Var_14    O39  S37  C7   C12   168.54  30.0  1
 ER5  Var_15    C32  C31  S30  C10   179.25  30.0  2
 ER5  Var_16    C33  C32  C31  S30   179.57  30.0  1
 ER5  Var_17    H10  N40  S37  C7    110.41  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

