# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 03:24:42 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2~{S},5~{R})-hexane-2,5-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CC[C@@H](C)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
 H95  H95  (2~{S},5~{R})-hexane-2,5-diol  ligand  22  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H95
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
 H95  C01   C  CH3   0  -0.686   3.0446  -1.0134   0.0922
 H95  C02   C  CH1   0   0.047   1.9467  -0.0372  -0.3056
 H95  C03   C  CH2   0  -0.428   0.5922  -0.4680   0.2358
 H95  C04   C  CH2   0  -0.428  -0.5606   0.4241  -0.2097
 H95  C05   C  CH1   0   0.047  -1.9153  -0.0098   0.3293
 H95  C06   C  CH3   0  -0.685  -3.0127   0.9709  -0.0587
 H95  O07   O  OH1   0  -0.677  -2.1873  -1.3094  -0.1672
 H95  O08   O  OH1   0  -0.677   2.2174   1.2665   0.1806
 H95  H012  H  HCH3  0   0.230   4.0131  -0.7039  -0.3062
 H95  H011  H  HCH3  0   0.221   3.1321  -1.0839   1.1783
 H95  H013  H  HCH3  0   0.223   2.8363  -2.0114  -0.2958
 H95  H021  H  HCH1  0   0.189   1.8828  -0.0230  -1.4043
 H95  H032  H  HCH2  0   0.226   0.4146  -1.4947  -0.0916
 H95  H031  H  HCH2  0   0.210   0.6383  -0.4974   1.3311
 H95  H042  H  HCH2  0   0.226  -0.3847   1.4505   0.1193
 H95  H041  H  HCH2  0   0.210  -0.6058   0.4550  -1.3048
 H95  H051  H  HCH1  0   0.189  -1.8512  -0.0337   1.4278
 H95  H063  H  HCH3  0   0.230  -3.9809   0.6583   0.3379
 H95  H062  H  HCH3  0   0.223  -2.8026   1.9650   0.3384
 H95  H061  H  HCH3  0   0.221  -3.1016   1.0519  -1.1439
 H95  H071  H  HOH1  0   0.447  -3.0074  -1.6173   0.2302
 H95  H081  H  HOH1  0   0.447   3.0434   1.5671  -0.2102

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
 H95  C01  C02   single  1.522  0.020  1.522
 H95  C02  O08   single  1.418  0.020  1.418
 H95  C02  C03   single  1.521  0.020  1.521
 H95  C06  C05   single  1.522  0.020  1.522
 H95  C05  C04   single  1.521  0.020  1.521
 H95  C05  O07   single  1.417  0.020  1.417
 H95  C03  C04   single  1.524  0.020  1.524
 H95  C01  H012  single  0.970  0.020  1.090
 H95  C01  H011  single  0.970  0.020  1.090
 H95  C01  H013  single  0.970  0.020  1.090
 H95  C02  H021  single  0.970  0.020  1.090
 H95  C03  H032  single  0.970  0.020  1.090
 H95  C03  H031  single  0.970  0.020  1.090
 H95  C04  H042  single  0.970  0.020  1.090
 H95  C04  H041  single  0.970  0.020  1.090
 H95  C05  H051  single  0.970  0.020  1.090
 H95  C06  H063  single  0.970  0.020  1.090
 H95  C06  H062  single  0.970  0.020  1.090
 H95  C06  H061  single  0.970  0.020  1.090
 H95  O07  H071  single  0.850  0.020  0.980
 H95  O08  H081  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
 H95  H013  C01  H011  108.06  3.000
 H95  H013  C01  H012  107.39  3.000
 H95  H011  C01  H012  108.07  3.000
 H95  H013  C01  C02   110.86  3.000
 H95  H011  C01  C02   111.06  3.000
 H95  H012  C01  C02   111.26  3.000
 H95  H021  C02  O08   109.98  3.000
 H95  H021  C02  C03   107.89  3.000
 H95  O08   C02  C03   107.97  3.000
 H95  H021  C02  C01   108.12  3.000
 H95  C03   C02  C01   111.57  3.000
 H95  O08   C02  C01   111.25  3.000
 H95  H031  C03  H032  106.33  3.000
 H95  H031  C03  C04   109.84  3.000
 H95  H032  C03  C04   109.85  3.000
 H95  H031  C03  C02   109.01  3.000
 H95  H032  C03  C02   107.72  3.000
 H95  C04   C03  C02   113.81  3.000
 H95  H041  C04  H042  106.32  3.000
 H95  H041  C04  C05   108.98  3.000
 H95  H042  C04  C05   107.74  3.000
 H95  H041  C04  C03   109.85  3.000
 H95  H042  C04  C03   109.89  3.000
 H95  C05   C04  C03   113.77  3.000
 H95  H051  C05  O07   109.93  3.000
 H95  H051  C05  C06   108.08  3.000
 H95  O07   C05  C06   111.29  3.000
 H95  H051  C05  C04   107.93  3.000
 H95  O07   C05  C04   107.95  3.000
 H95  C06   C05  C04   111.59  3.000
 H95  H061  C06  H062  108.05  3.000
 H95  H061  C06  H063  108.06  3.000
 H95  H062  C06  H063  107.43  3.000
 H95  H061  C06  C05   111.09  3.000
 H95  H062  C06  C05   110.82  3.000
 H95  H063  C06  C05   111.24  3.000
 H95  H071  O07  C05   108.20  3.000
 H95  H081  O08  C02   108.18  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
 H95  Var_01  C05  C04  C03  C02  179.84  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
 H95  chir_01  C02  C01  O08  C03  positiv
 H95  chir_02  C05  O07  C04  C06  negativ

