# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:21:21 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: [(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](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
 945  945  '[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate'  ligand  30  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_945
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
 945  C5   C  CH1    0  -0.308  -0.7947  -1.1160   0.5190
 945  C4   C  CH1    0   0.066  -1.7409  -0.7272  -0.6157
 945  C2   C  CH1    0   0.013  -1.2526   1.7048  -0.2287
 945  C6   C  CH1    0  -0.029   0.2816  -0.0442   0.7108
 945  C1   C  CH1    0   0.010  -0.3008   1.3548   0.9080
 945  C3   C  CH1    0  -0.018  -2.3469   0.6526  -0.3615
 945  C7   C  CH2    0  -0.134  -0.1364  -2.4818   0.3390
 945  O7   O  OH1    0  -0.669  -1.0370  -3.5047   0.7032
 945  O6   O  OC2    0  -0.623   1.1222  -0.0344  -0.4426
 945  O2   O  OH1    0  -0.679  -1.7806   2.9837   0.0436
 945  O3   O  OH1    0  -0.687  -3.1949   0.9916  -1.4490
 945  O4   O  OH1    0  -0.667  -2.7559  -1.6955  -0.7326
 945  S13  S  S      0   1.573   2.7514   0.0510  -0.2264
 945  O14  O  OS    -1  -0.736   3.1156  -1.1584   0.5161
 945  O15  O  OS     0  -0.732   3.2034   0.0747  -1.6147
 945  O16  O  OS     0  -0.736   2.9949   1.2882   0.5204
 945  H1   H  HCH1   0   0.248  -1.3642  -1.1424   1.4558
 945  H2   H  HCH1   0   0.197  -1.1597  -0.6787  -1.5511
 945  H3   H  HCH1   0   0.212  -0.6717   1.7192  -1.1624
 945  H4   H  HCH1   0   0.261   0.8579  -0.3061   1.6056
 945  H5   H  HCH1   0   0.237   0.5283   2.0749   0.9060
 945  H7   H  HCH1   0   0.224  -2.9256   0.6133   0.5703
 945  H8   H  HCH2   0   0.191   0.2056  -2.5957  -0.6979
 945  H9   H  HCH2   0   0.204   0.7611  -2.5188   0.9692
 945  H10  H  HOH1   0   0.449  -0.5663  -4.3402   0.6377
 945  H11  H  HOH1   0   0.449  -2.4539   3.1764  -0.6177
 945  H12  H  HOH1   0   0.463  -4.0780   1.1707  -1.1172
 945  H13  H  HOH1   0   0.440  -3.3514  -1.3927  -1.4268
 945  O1   O  OH1    0  -0.675  -0.9532   1.3542   2.1579
 945  H14  H  HOH1   0   0.452  -1.4529   2.1743   2.2334

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
 945  O3   C3   single  1.420  0.020  1.420
 945  O4   C4   single  1.408  0.020  1.408
 945  C3   C4   single  1.528  0.020  1.528
 945  C3   C2   single  1.524  0.020  1.524
 945  C4   C5   single  1.528  0.020  1.528
 945  O2   C2   single  1.410  0.020  1.410
 945  C2   C1   single  1.523  0.020  1.523
 945  C5   C7   single  1.527  0.020  1.527
 945  C5   C6   single  1.531  0.020  1.531
 945  C7   O7   single  1.411  0.020  1.411
 945  O6   C6   single  1.427  0.020  1.427
 945  O6   S13  single  1.646  0.020  1.646
 945  O16  S13  deloc   1.466  0.020  1.466
 945  C1   C6   single  1.528  0.020  1.528
 945  S13  O15  deloc   1.460  0.020  1.460
 945  S13  O14  deloc   1.465  0.020  1.465
 945  C5   H1   single  0.970  0.020  1.090
 945  C4   H2   single  0.970  0.020  1.090
 945  C2   H3   single  0.970  0.020  1.090
 945  C6   H4   single  0.970  0.020  1.090
 945  C1   H5   single  0.970  0.020  1.090
 945  C3   H7   single  0.970  0.020  1.090
 945  C7   H8   single  0.970  0.020  1.090
 945  C7   H9   single  0.970  0.020  1.090
 945  O7   H10  single  0.850  0.020  0.980
 945  O2   H11  single  0.850  0.020  0.980
 945  O3   H12  single  0.850  0.020  0.980
 945  O4   H13  single  0.850  0.020  0.980
 945  C1   O1   single  1.410  0.020  1.410
 945  O1   H14  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
 945  H1   C5   C7   107.64  3.000
 945  H1   C5   C6   105.96  3.000
 945  C7   C5   C6   109.75  3.000
 945  H1   C5   C4   108.60  3.000
 945  C6   C5   C4   110.51  3.000
 945  C7   C5   C4   114.02  3.000
 945  H2   C4   O4   109.88  3.000
 945  H2   C4   C3   108.08  3.000
 945  O4   C4   C3   110.42  3.000
 945  H2   C4   C5   108.35  3.000
 945  C3   C4   C5   110.60  3.000
 945  O4   C4   C5   109.47  3.000
 945  H3   C2   O2   110.48  3.000
 945  H3   C2   C3   108.32  3.000
 945  O2   C2   C3   111.97  3.000
 945  H3   C2   C1   107.85  3.000
 945  O2   C2   C1   107.35  3.000
 945  C3   C2   C1   110.79  3.000
 945  H4   C6   O6   110.59  3.000
 945  H4   C6   C1   108.29  3.000
 945  O6   C6   C1   108.81  3.000
 945  H4   C6   C5   107.74  3.000
 945  C1   C6   C5   112.90  3.000
 945  O6   C6   C5   108.52  3.000
 945  O1   C1   H5   110.56  3.000
 945  O1   C1   C6   106.88  3.000
 945  H5   C1   C6   108.20  3.000
 945  O1   C1   C2   111.87  3.000
 945  H5   C1   C2   108.64  3.000
 945  C6   C1   C2   110.62  3.000
 945  H7   C3   O3   110.11  3.000
 945  H7   C3   C2   109.23  3.000
 945  O3   C3   C2   109.31  3.000
 945  H7   C3   C4   108.54  3.000
 945  C2   C3   C4   110.68  3.000
 945  O3   C3   C4   108.96  3.000
 945  H9   C7   H8   106.51  3.000
 945  H9   C7   O7   110.45  3.000
 945  H8   C7   O7   111.57  3.000
 945  H9   C7   C5   108.37  3.000
 945  H8   C7   C5   109.78  3.000
 945  O7   C7   C5   110.05  3.000
 945  H10  O7   C7   107.46  3.000
 945  S13  O6   C6   118.50  3.000
 945  H11  O2   C2   108.09  3.000
 945  H12  O3   C3   109.22  3.000
 945  H13  O4   C4   106.82  3.000
 945  O16  S13  O15  114.79  3.000
 945  O15  S13  O14  114.72  3.000
 945  O16  S13  O14  113.41  3.000
 945  O14  S13  O6   105.66  3.000
 945  O15  S13  O6   100.51  3.000
 945  O16  S13  O6   105.98  3.000
 945  H14  O1   C1   108.01  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
 945  Var_01  O16  S13  O6  C6  -58.65  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
 945  chir_01  C5  C4  C7  C6  negativ
 945  chir_02  C4  O4  C5  C3  positiv
 945  chir_03  C2  O2  C3  C1  positiv
 945  chir_04  C6  O6  C1  C5  negativ
 945  chir_05  C1  O1  C6  C2  negativ
 945  chir_06  C3  O3  C2  C4  positiv

