# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:08:41 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1CC=C[C@@H](O)[C@@H]1O
#
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
 7LQ  7LQ  (1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol  ligand  22  10  .  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_7LQ
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
 7LQ  O4   O  OH1   0  -0.678   0.2820   2.0660   0.0606
 7LQ  C4   C  CH1   0   0.067   0.3951   0.6980  -0.2574
 7LQ  C3   C  CH1   0  -0.007   1.6468   0.0940   0.3675
 7LQ  O3   O  OH1   0  -0.680   2.7620   0.7095  -0.2549
 7LQ  C2   C  C1    0  -0.274   1.6669  -1.3979   0.1913
 7LQ  C1   C  C1    0  -0.217   0.5770  -2.1046  -0.0878
 7LQ  C7   C  CH2   0  -0.463  -0.7817  -1.4967  -0.2446
 7LQ  C5   C  CH1   0  -0.326  -0.8437  -0.0440   0.2331
 7LQ  C6   C  CH2   0  -0.130  -2.1219   0.6359  -0.2356
 7LQ  O6   O  OH1   0  -0.674  -3.2261  -0.1243   0.2075
 7LQ  H1   H  HOH1  0   0.447   1.0899   2.5020  -0.2305
 7LQ  H2   H  HCH1  0   0.199   0.4669   0.5606  -1.3499
 7LQ  H3   H  HCH1  0   0.219   1.6396   0.3331   1.4419
 7LQ  H4   H  HOH1  0   0.456   3.5352   0.5739   0.3008
 7LQ  H5   H  H     0   0.247   2.6235  -1.8967   0.3148
 7LQ  H6   H  H     0   0.243   0.6540  -3.1792  -0.2149
 7LQ  H7   H  HCH2  0   0.235  -1.0777  -1.5565  -1.3000
 7LQ  H8   H  HCH2  0   0.252  -1.5130  -2.1011   0.2954
 7LQ  H9   H  HCH1  0   0.234  -0.8307  -0.0383   1.3312
 7LQ  H10  H  HCH2  0   0.213  -2.1690   1.6574   0.1552
 7LQ  H11  H  HCH2  0   0.183  -2.1029   0.7102  -1.3332
 7LQ  H12  H  HOH1  0   0.454  -4.0278   0.3346  -0.0577

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
 7LQ  C6  C5   single  1.522  0.020  1.522
 7LQ  C6  O6   single  1.412  0.020  1.412
 7LQ  C5  C7   single  1.531  0.020  1.531
 7LQ  C5  C4   single  1.525  0.020  1.525
 7LQ  C7  C1   single  1.497  0.020  1.497
 7LQ  C1  C2   double  1.329  0.020  1.329
 7LQ  O4  C4   single  1.409  0.020  1.409
 7LQ  C4  C3   single  1.524  0.020  1.524
 7LQ  C2  C3   single  1.502  0.020  1.502
 7LQ  C3  O3   single  1.418  0.020  1.418
 7LQ  O4  H1   single  0.850  0.020  0.980
 7LQ  C4  H2   single  0.970  0.020  1.090
 7LQ  C3  H3   single  0.970  0.020  1.090
 7LQ  O3  H4   single  0.850  0.020  0.980
 7LQ  C2  H5   single  0.930  0.020  1.080
 7LQ  C1  H6   single  0.930  0.020  1.080
 7LQ  C7  H7   single  0.970  0.020  1.090
 7LQ  C7  H8   single  0.970  0.020  1.090
 7LQ  C5  H9   single  0.970  0.020  1.090
 7LQ  C6  H10  single  0.970  0.020  1.090
 7LQ  C6  H11  single  0.970  0.020  1.090
 7LQ  O6  H12  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
 7LQ  H1   O4  C4   107.70  3.000
 7LQ  H2   C4  C5   108.10  3.000
 7LQ  H2   C4  C3   107.65  3.000
 7LQ  C5   C4  C3   110.03  3.000
 7LQ  H2   C4  O4   110.46  3.000
 7LQ  C3   C4  O4   110.99  3.000
 7LQ  C5   C4  O4   109.55  3.000
 7LQ  H3   C3  C2   109.28  3.000
 7LQ  H3   C3  O3   109.84  3.000
 7LQ  C2   C3  O3   111.66  3.000
 7LQ  H3   C3  C4   107.99  3.000
 7LQ  O3   C3  C4   107.10  3.000
 7LQ  C2   C3  C4   110.88  3.000
 7LQ  H4   O3  C3   108.52  3.000
 7LQ  H5   C2  C1   120.15  3.000
 7LQ  H5   C2  C3   117.04  3.000
 7LQ  C1   C2  C3   122.81  3.000
 7LQ  H6   C1  C7   117.03  3.000
 7LQ  H6   C1  C2   119.55  3.000
 7LQ  C7   C1  C2   123.42  3.000
 7LQ  H8   C7  H7   105.36  3.000
 7LQ  H8   C7  C5   110.12  3.000
 7LQ  H7   C7  C5   109.93  3.000
 7LQ  H8   C7  C1   109.36  3.000
 7LQ  H7   C7  C1   108.87  3.000
 7LQ  C5   C7  C1   112.92  3.000
 7LQ  H9   C5  C6   108.40  3.000
 7LQ  H9   C5  C7   108.45  3.000
 7LQ  C6   C5  C7   111.22  3.000
 7LQ  H9   C5  C4   108.02  3.000
 7LQ  C7   C5  C4   109.18  3.000
 7LQ  C6   C5  C4   111.46  3.000
 7LQ  H11  C6  H10  107.08  3.000
 7LQ  H11  C6  O6   111.28  3.000
 7LQ  H10  C6  O6   110.90  3.000
 7LQ  H11  C6  C5   108.84  3.000
 7LQ  H10  C6  C5   110.07  3.000
 7LQ  O6   C6  C5   108.65  3.000
 7LQ  H12  O6  C6   107.98  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
 7LQ  Var_01  C7  C1  C2  C3   -0.53  30.0  1
 7LQ  Var_02  C5  C7  C1  C2  -12.08  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
 7LQ  chir_01  C4  C5  O4  C3  negativ
 7LQ  chir_02  C3  O3  C4  C2  negativ
 7LQ  chir_03  C5  C4  C7  C6  positiv

