# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 04:28:59 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: trans-cyclohexane-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CC[C@@H](O)CC1
#
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
 71J  71J  trans-cyclohexane-1,4-diol  ligand  20  8  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_71J
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
 71J  O    O  OH1   0  -0.678   2.8077  -0.1364   0.0765
 71J  C1   C  CH2   0  -0.467  -0.6825   1.2883  -0.1842
 71J  C    C  CH2   0  -0.484   0.7948   1.2370   0.1924
 71J  C2   C  CH1   0   0.082  -1.4171   0.0615   0.3315
 71J  O1   O  OH1   0  -0.678  -2.7692   0.1600  -0.0687
 71J  C3   C  CH2   0  -0.484  -0.7564  -1.2135  -0.1829
 71J  C4   C  CH2   0  -0.467   0.7209  -1.2646   0.1936
 71J  C5   C  CH1   0   0.082   1.4552  -0.0377  -0.3225
 71J  H1   H  HOH1  0   0.446   3.2771   0.6324  -0.2617
 71J  H2   H  HCH2  0   0.239  -1.1382   2.1959   0.2190
 71J  H3   H  HCH2  0   0.219  -0.7862   1.3392  -1.2741
 71J  H4   H  HCH2  0   0.237   1.3090   2.1142  -0.2118
 71J  H5   H  HCH2  0   0.219   0.9048   1.2812   1.2818
 71J  H6   H  HCH1  0   0.185  -1.3415   0.0594   1.4308
 71J  H7   H  HOH1  0   0.446  -3.2393  -0.6081   0.2704
 71J  H8   H  HCH2  0   0.237  -1.2706  -2.0904   0.2221
 71J  H9   H  HCH2  0   0.219  -0.8664  -1.2584  -1.2721
 71J  H10  H  HCH2  0   0.219   0.8250  -1.3149   1.2835
 71J  H11  H  HCH2  0   0.239   1.1769  -2.1721  -0.2096
 71J  H12  H  HCH1  0   0.185   1.3789  -0.0357  -1.4218

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
 71J  O   C5   single  1.413  0.020  1.413
 71J  C4  C5   single  1.520  0.020  1.520
 71J  C4  C3   single  1.525  0.020  1.525
 71J  C5  C    single  1.525  0.020  1.525
 71J  C3  C2   single  1.525  0.020  1.525
 71J  C   C1   single  1.525  0.020  1.525
 71J  C2  C1   single  1.520  0.020  1.520
 71J  C2  O1   single  1.413  0.020  1.413
 71J  O   H1   single  0.850  0.020  0.980
 71J  C1  H2   single  0.970  0.020  1.090
 71J  C1  H3   single  0.970  0.020  1.090
 71J  C   H4   single  0.970  0.020  1.090
 71J  C   H5   single  0.970  0.020  1.090
 71J  C2  H6   single  0.970  0.020  1.090
 71J  O1  H7   single  0.850  0.020  0.980
 71J  C3  H8   single  0.970  0.020  1.090
 71J  C3  H9   single  0.970  0.020  1.090
 71J  C4  H10  single  0.970  0.020  1.090
 71J  C4  H11  single  0.970  0.020  1.090
 71J  C5  H12  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
 71J  H1   O   C5   108.16  3.000
 71J  H3   C1  H2   106.80  3.000
 71J  H3   C1  C2   109.21  3.000
 71J  H2   C1  C2   110.10  3.000
 71J  H3   C1  C    109.80  3.000
 71J  H2   C1  C    109.92  3.000
 71J  C2   C1  C    110.92  3.000
 71J  H5   C   H4   106.73  3.000
 71J  H5   C   C5   109.02  3.000
 71J  H4   C   C5   109.99  3.000
 71J  H5   C   C1   109.96  3.000
 71J  H4   C   C1   109.69  3.000
 71J  C5   C   C1   111.35  3.000
 71J  H6   C2  C3   107.77  3.000
 71J  H6   C2  O1   110.37  3.000
 71J  C3   C2  O1   112.16  3.000
 71J  H6   C2  C1   107.86  3.000
 71J  O1   C2  C1   108.06  3.000
 71J  C3   C2  C1   110.54  3.000
 71J  H7   O1  C2   108.18  3.000
 71J  H9   C3  H8   106.73  3.000
 71J  H9   C3  C4   109.95  3.000
 71J  H8   C3  C4   109.69  3.000
 71J  H9   C3  C2   109.03  3.000
 71J  H8   C3  C2   109.97  3.000
 71J  C4   C3  C2   111.36  3.000
 71J  H11  C4  H10  106.81  3.000
 71J  H11  C4  C5   110.08  3.000
 71J  H10  C4  C5   109.19  3.000
 71J  H11  C4  C3   109.93  3.000
 71J  H10  C4  C3   109.82  3.000
 71J  C5   C4  C3   110.92  3.000
 71J  H12  C5  C4   107.86  3.000
 71J  H12  C5  C    107.78  3.000
 71J  C4   C5  C    110.53  3.000
 71J  H12  C5  O    110.36  3.000
 71J  C    C5  O    112.17  3.000
 71J  C4   C5  O    108.06  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
 71J  Var_01  C5  C4  C3  C2  -56.44  30.0  1
 71J  Var_02  C5  C   C1  C2   56.45  30.0  1

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
 71J  chir_01  C2  C3  C1  O1  negativ
 71J  chir_02  C5  O   C4  C   negativ

