# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 04:41:48 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(hydrogen sulfate)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=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
 IHS  IHS  '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(hydrogen sulfate)'  ligand  42  36  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IHS
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
 IHS  C1   C  CH1    0  -0.073  -1.0373   1.0380   0.5830
 IHS  O1   O  OC2    0  -0.497  -1.9730   2.0357   0.2460
 IHS  S1   S  S      0   1.543  -2.6849   2.8590   1.4671
 IHS  C2   C  CH1    0  -0.110   0.3791   1.5329   0.3155
 IHS  O2   O  OS    -1  -0.847  -1.5940   3.3967   2.2870
 IHS  S2   S  S      0   1.489   0.8909   3.3686  -1.5388
 IHS  C3   C  CH1    0  -0.039   1.3741   0.4366   0.6741
 IHS  O3   O  OS     0  -0.797  -3.4439   3.8606   0.7216
 IHS  C4   C  CH1    0   0.006   1.1120  -0.8392  -0.1226
 IHS  O4   O  OS     0  -0.723  -3.5107   1.8845   2.1856
 IHS  C5   C  CH1    0  -0.043  -0.3240  -1.3158   0.1108
 IHS  C6   C  CH1    0   0.005  -1.3413  -0.2211  -0.2282
 IHS  O12  O  OC2    0  -0.468   0.4939   1.8430  -1.0642
 IHS  O13  O  OC2    0  -0.489   2.6914   0.8568   0.4089
 IHS  O14  O  OC2    0  -0.518   1.9968  -1.8434   0.3262
 IHS  O15  O  OC2    0  -0.552  -0.5733  -2.4414  -0.6990
 IHS  O16  O  OC2    0  -0.506  -2.6307  -0.6790   0.1114
 IHS  O22  O  OS     0  -0.757   0.0765   4.2747  -0.7291
 IHS  O23  O  OS     0  -0.651   2.8752   2.5297   2.2350
 IHS  O24  O  OS     0  -0.752   3.6272  -3.5738   0.1264
 IHS  O25  O  OS     0  -0.628   0.2207  -4.2912   0.7684
 IHS  O26  O  OS     0  -0.629  -4.8993  -1.3145  -0.2698
 IHS  O32  O  OS    -1  -0.799   2.3298   3.5021  -1.3143
 IHS  O33  O  OS    -1  -0.873   3.7090   0.2613   2.5878
 IHS  O34  O  OS     0  -0.715   2.2519  -3.0344  -1.8494
 IHS  O35  O  OS    -1  -0.901  -2.1218  -3.6449   0.8349
 IHS  O36  O  OS     0  -0.792  -3.9240   0.4473  -1.6870
 IHS  O42  O  OS     0  -0.677   0.5074   3.3028  -2.9504
 IHS  O43  O  OS     0  -0.736   4.8437   1.7363   0.9790
 IHS  O44  O  OS    -1  -0.817   3.9917  -1.4873  -1.1188
 IHS  O45  O  OS     0  -0.653  -1.2021  -4.6993  -1.1943
 IHS  O46  O  OS    -1  -0.946  -3.2290  -1.8706  -1.9932
 IHS  H1   H  HCH1   0   0.334  -1.1054   0.7727   1.6473
 IHS  H2   H  HCH1   0   0.319   0.5715   2.4047   0.9439
 IHS  H3   H  HCH1   0   0.313   1.2382   0.1985   1.7392
 IHS  H4   H  HCH1   0   0.312   1.2501  -0.6337  -1.1905
 IHS  H5   H  HCH1   0   0.311  -0.4331  -1.5609   1.1763
 IHS  H6   H  HCH1   0   0.298  -1.2698   0.0120  -1.2969
 IHS  S3   S  S      0   1.483   3.5988   1.3900   1.6585
 IHS  S4   S  S      0   1.520   3.0482  -2.5364  -0.7262
 IHS  S5   S  S      0   1.502  -0.9527  -3.8843  -0.0073
 IHS  S6   S  S      0   1.553  -3.7567  -0.8690  -1.0655

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
 IHS  C2   C1   single  1.524  0.020  1.524
 IHS  C6   C1   single  1.528  0.020  1.528
 IHS  C1   O1   single  1.409  0.020  1.409
 IHS  C1   H1   single  0.970  0.020  1.090
 IHS  O1   S1   single  1.636  0.020  1.636
 IHS  O3   S1   deloc   1.461  0.020  1.461
 IHS  O4   S1   deloc   1.466  0.020  1.466
 IHS  S1   O2   deloc   1.467  0.020  1.467
 IHS  C3   C2   single  1.523  0.020  1.523
 IHS  C2   O12  single  1.419  0.020  1.419
 IHS  C2   H2   single  0.970  0.020  1.090
 IHS  O22  S2   deloc   1.463  0.020  1.463
 IHS  O12  S2   single  1.646  0.020  1.646
 IHS  S2   O42  deloc   1.464  0.020  1.464
 IHS  S2   O32  deloc   1.462  0.020  1.462
 IHS  C4   C3   single  1.527  0.020  1.527
 IHS  C3   O13  single  1.408  0.020  1.408
 IHS  C3   H3   single  0.970  0.020  1.090
 IHS  O43  S3   deloc   1.460  0.020  1.460
 IHS  O23  S3   deloc   1.468  0.020  1.468
 IHS  S3   O33  deloc   1.466  0.020  1.466
 IHS  S3   O13  single  1.634  0.020  1.634
 IHS  O14  C4   single  1.412  0.020  1.412
 IHS  C4   C5   single  1.531  0.020  1.531
 IHS  C4   H4   single  0.970  0.020  1.090
 IHS  O34  S4   deloc   1.464  0.020  1.464
 IHS  O24  S4   deloc   1.462  0.020  1.462
 IHS  S4   O44  deloc   1.465  0.020  1.465
 IHS  S4   O14  single  1.641  0.020  1.641
 IHS  O15  C5   single  1.409  0.020  1.409
 IHS  C5   C6   single  1.532  0.020  1.532
 IHS  C5   H5   single  0.970  0.020  1.090
 IHS  O45  S5   deloc   1.461  0.020  1.461
 IHS  O25  S5   deloc   1.464  0.020  1.464
 IHS  S5   O35  deloc   1.461  0.020  1.461
 IHS  S5   O15  single  1.644  0.020  1.644
 IHS  O16  C6   single  1.410  0.020  1.410
 IHS  C6   H6   single  0.970  0.020  1.090
 IHS  O16  S6   single  1.640  0.020  1.640
 IHS  O36  S6   deloc   1.465  0.020  1.465
 IHS  S6   O26  deloc   1.462  0.020  1.462
 IHS  S6   O46  deloc   1.464  0.020  1.464

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
 IHS  H1   C1   C6   107.63  3.000
 IHS  H1   C1   C2   107.82  3.000
 IHS  C6   C1   C2   111.05  3.000
 IHS  H1   C1   O1   111.19  3.000
 IHS  C6   C1   O1   108.92  3.000
 IHS  C2   C1   O1   110.20  3.000
 IHS  S1   O1   C1   117.84  3.000
 IHS  O4   S1   O3   114.41  3.000
 IHS  O4   S1   O2   112.88  3.000
 IHS  O3   S1   O2   114.85  3.000
 IHS  O2   S1   O1   106.15  3.000
 IHS  O4   S1   O1   106.06  3.000
 IHS  O3   S1   O1   100.97  3.000
 IHS  H2   C2   O12  111.78  3.000
 IHS  H2   C2   C3   108.91  3.000
 IHS  O12  C2   C3   109.47  3.000
 IHS  H2   C2   C1   108.79  3.000
 IHS  O12  C2   C1   108.48  3.000
 IHS  C3   C2   C1   109.39  3.000
 IHS  O42  S2   O32  114.19  3.000
 IHS  O32  S2   O22  113.97  3.000
 IHS  O42  S2   O22  114.56  3.000
 IHS  O32  S2   O12  106.12  3.000
 IHS  O42  S2   O12   99.97  3.000
 IHS  O22  S2   O12  106.27  3.000
 IHS  H3   C3   O13  111.26  3.000
 IHS  H3   C3   C4   107.65  3.000
 IHS  O13  C3   C4   108.16  3.000
 IHS  H3   C3   C2   107.64  3.000
 IHS  O13  C3   C2   110.61  3.000
 IHS  C4   C3   C2   111.49  3.000
 IHS  H4   C4   O14  111.35  3.000
 IHS  H4   C4   C5   108.97  3.000
 IHS  O14  C4   C5   108.54  3.000
 IHS  H4   C4   C3   109.27  3.000
 IHS  C5   C4   C3   109.98  3.000
 IHS  O14  C4   C3   108.72  3.000
 IHS  H5   C5   O15  111.20  3.000
 IHS  H5   C5   C6   107.94  3.000
 IHS  O15  C5   C6   109.04  3.000
 IHS  H5   C5   C4   108.08  3.000
 IHS  C6   C5   C4   111.51  3.000
 IHS  O15  C5   C4   109.09  3.000
 IHS  H6   C6   O16  111.32  3.000
 IHS  H6   C6   C5   108.92  3.000
 IHS  O16  C6   C5   108.77  3.000
 IHS  H6   C6   C1   109.23  3.000
 IHS  O16  C6   C1   108.76  3.000
 IHS  C5   C6   C1   109.82  3.000
 IHS  S2   O12  C2   120.16  3.000
 IHS  S3   O13  C3   118.23  3.000
 IHS  S4   O14  C4   119.87  3.000
 IHS  S5   O15  C5   120.00  3.000
 IHS  S6   O16  C6   119.52  3.000
 IHS  O43  S3   O33  114.42  3.000
 IHS  O33  S3   O23  112.69  3.000
 IHS  O43  S3   O23  114.77  3.000
 IHS  O33  S3   O13  105.98  3.000
 IHS  O23  S3   O13  106.26  3.000
 IHS  O43  S3   O13  101.25  3.000
 IHS  O44  S4   O34  112.85  3.000
 IHS  O44  S4   O24  114.17  3.000
 IHS  O34  S4   O24  114.92  3.000
 IHS  O44  S4   O14  106.39  3.000
 IHS  O24  S4   O14  100.33  3.000
 IHS  O34  S4   O14  106.69  3.000
 IHS  O45  S5   O35  115.04  3.000
 IHS  O35  S5   O25  112.42  3.000
 IHS  O45  S5   O25  114.33  3.000
 IHS  O35  S5   O15  106.46  3.000
 IHS  O25  S5   O15  106.37  3.000
 IHS  O45  S5   O15  100.78  3.000
 IHS  O46  S6   O36  112.77  3.000
 IHS  O46  S6   O26  114.73  3.000
 IHS  O36  S6   O26  114.55  3.000
 IHS  O46  S6   O16  106.65  3.000
 IHS  O26  S6   O16  100.45  3.000
 IHS  O36  S6   O16  106.18  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
 IHS  Var_01  O3   S1  O1   C1   174.22  30.0  3
 IHS  Var_02  O22  S2  O12  C2   -44.82  30.0  3
 IHS  Var_03  O43  S3  O13  C3  -179.18  30.0  1
 IHS  Var_04  O34  S4  O14  C4   -54.20  30.0  3
 IHS  Var_05  O45  S5  O15  C5   176.52  30.0  3
 IHS  Var_06  O36  S6  O16  C6   -59.28  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
 IHS  chir_01  C1  C2   C6  O1  positiv
 IHS  chir_02  C2  O12  C3  C1  positiv
 IHS  chir_03  C3  O13  C4  C2  positiv
 IHS  chir_04  C4  O14  C5  C3  negativ
 IHS  chir_05  C5  O15  C6  C4  positiv
 IHS  chir_06  C6  O16  C1  C5  negativ

