# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 12:31:32 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (1R,2R,4S)-4-ethenylcyclohexane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CC[C@@H](C[C@H]1O)C=C
#
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
 BVH  BVH  (1R,2R,4S)-4-ethenylcyclohexane-1,2-diol  ligand  24  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BVH
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
 BVH  C1   C  CH1   0   0.009   1.8460  -0.2117   0.1223
 BVH  C2   C  CH2   0  -0.479   0.9999  -0.8702   1.2062
 BVH  C3   C  CH2   0  -0.411  -0.3973  -1.2313   0.7124
 BVH  C4   C  CH1   0  -0.315  -1.1242  -0.0073   0.1459
 BVH  C5   C  CH2   0  -0.435  -0.2710   0.6530  -0.9454
 BVH  C6   C  CH1   0   0.020   1.1310   1.0057  -0.4716
 BVH  C7   C  C1    0  -0.117  -2.4623  -0.3878  -0.4054
 BVH  C8   C  C2    0  -0.552  -3.6313   0.0748   0.0226
 BVH  O1   O  OH1   0  -0.676   2.1121  -1.0876  -0.9552
 BVH  O2   O  OH1   0  -0.675   1.0159   2.0299   0.4956
 BVH  H1   H  HCH1  0   0.213   2.7924   0.1302   0.5720
 BVH  H2   H  HCH2  0   0.237   1.5150  -1.7600   1.5819
 BVH  H3   H  HCH2  0   0.225   0.9254  -0.1834   2.0536
 BVH  H4   H  HCH2  0   0.213  -0.3326  -2.0044  -0.0603
 BVH  H5   H  HCH2  0   0.234  -0.9806  -1.6599   1.5307
 BVH  H6   H  HCH1  0   0.229  -1.2737   0.7133   0.9575
 BVH  H7   H  HCH2  0   0.227  -0.1911  -0.0228  -1.8016
 BVH  H8   H  HCH2  0   0.239  -0.7654   1.5566  -1.3127
 BVH  H9   H  HCH1  0   0.218   1.7149   1.3591  -1.3343
 BVH  H10  H  H     0   0.235  -2.4452  -1.1023  -1.2265
 BVH  H11  H  H     0   0.233  -4.5660  -0.2393  -0.4239
 BVH  H12  H  H     0   0.231  -3.6977   0.7882   0.8365
 BVH  H13  H  HOH1  0   0.450   2.4980  -1.8944  -0.6001
 BVH  H14  H  HOH1  0   0.448   1.9010   2.2867   0.7731

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
 BVH  O2  C6   single  1.413  0.020  1.413
 BVH  C6  C5   single  1.521  0.020  1.521
 BVH  C6  C1   single  1.532  0.020  1.532
 BVH  C5  C4   single  1.535  0.020  1.535
 BVH  O1  C1   single  1.414  0.020  1.414
 BVH  C1  C2   single  1.525  0.020  1.525
 BVH  C4  C7   single  1.496  0.020  1.496
 BVH  C4  C3   single  1.532  0.020  1.532
 BVH  C7  C8   double  1.328  0.020  1.328
 BVH  C2  C3   single  1.525  0.020  1.525
 BVH  C1  H1   single  0.970  0.020  1.090
 BVH  C2  H2   single  0.970  0.020  1.090
 BVH  C2  H3   single  0.970  0.020  1.090
 BVH  C3  H4   single  0.970  0.020  1.090
 BVH  C3  H5   single  0.970  0.020  1.090
 BVH  C4  H6   single  0.970  0.020  1.090
 BVH  C5  H7   single  0.970  0.020  1.090
 BVH  C5  H8   single  0.970  0.020  1.090
 BVH  C6  H9   single  0.970  0.020  1.090
 BVH  C7  H10  single  0.930  0.020  1.080
 BVH  C8  H11  single  0.930  0.020  1.080
 BVH  C8  H12  single  0.930  0.020  1.080
 BVH  O1  H13  single  0.850  0.020  0.980
 BVH  O2  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
 BVH  H1   C1  O1   109.97  3.000
 BVH  H1   C1  C6   108.21  3.000
 BVH  O1   C1  C6   106.55  3.000
 BVH  H1   C1  C2   108.69  3.000
 BVH  O1   C1  C2   112.26  3.000
 BVH  C6   C1  C2   111.09  3.000
 BVH  H3   C2  H2   106.07  3.000
 BVH  H3   C2  C3   109.71  3.000
 BVH  H2   C2  C3   110.47  3.000
 BVH  H3   C2  C1   108.51  3.000
 BVH  H2   C2  C1   109.51  3.000
 BVH  C3   C2  C1   112.36  3.000
 BVH  H5   C3  H4   106.45  3.000
 BVH  H5   C3  C4   109.70  3.000
 BVH  H4   C3  C4   109.34  3.000
 BVH  H5   C3  C2   109.84  3.000
 BVH  H4   C3  C2   109.97  3.000
 BVH  C4   C3  C2   111.42  3.000
 BVH  H6   C4  C7   108.55  3.000
 BVH  H6   C4  C5   108.64  3.000
 BVH  C7   C4  C5   110.16  3.000
 BVH  H6   C4  C3   108.44  3.000
 BVH  C7   C4  C3   110.94  3.000
 BVH  C5   C4  C3   110.05  3.000
 BVH  H8   C5  H7   106.30  3.000
 BVH  H8   C5  C6   109.25  3.000
 BVH  H7   C5  C6   108.65  3.000
 BVH  H8   C5  C4   110.06  3.000
 BVH  H7   C5  C4   109.36  3.000
 BVH  C6   C5  C4   113.00  3.000
 BVH  H9   C6  O2   110.31  3.000
 BVH  H9   C6  C5   108.63  3.000
 BVH  O2   C6  C5   107.82  3.000
 BVH  H9   C6  C1   108.16  3.000
 BVH  C5   C6  C1   111.51  3.000
 BVH  O2   C6  C1   110.41  3.000
 BVH  H10  C7  C8   119.05  3.000
 BVH  H10  C7  C4   115.51  3.000
 BVH  C8   C7  C4   125.44  3.000
 BVH  H12  C8  H11  116.59  3.000
 BVH  H12  C8  C7   121.67  3.000
 BVH  H11  C8  C7   121.74  3.000
 BVH  H13  O1  C1   108.28  3.000
 BVH  H14  O2  C6   108.41  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
 BVH  Var_01  C4   C3  C2  C1  -55.83  30.0  1
 BVH  Var_02  H11  C8  C7  C4  179.75   0.0  2

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
 BVH  chir_01  C1  C6  O1  C2  positiv
 BVH  chir_02  C4  C5  C7  C3  negativ
 BVH  chir_03  C6  O2  C5  C1  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BVH  plan-1  C4   0.020
 BVH  plan-1  C7   0.020
 BVH  plan-1  C8   0.020
 BVH  plan-1  H10  0.020
 BVH  plan-1  H11  0.020
 BVH  plan-1  H12  0.020

