# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:16:39 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (1R,2R,4R)-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
 AVH  AVH  (1R,2R,4R)-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_AVH
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
 AVH  C1   C  CH1   0   0.043  -1.5470  -0.5197  -0.2463
 AVH  C2   C  CH2   0  -0.481  -0.6254  -1.6589   0.1691
 AVH  C3   C  CH2   0  -0.426   0.8014  -1.4170  -0.3088
 AVH  C4   C  CH1   0  -0.322   1.3452  -0.0775   0.1977
 AVH  C5   C  CH2   0  -0.452   0.3943   1.0585  -0.1913
 AVH  C6   C  CH1   0   0.058  -1.0256   0.8062   0.2917
 AVH  C7   C  C1    0  -0.117   2.7176   0.1742  -0.3453
 AVH  C8   C  C2    0  -0.549   3.8214   0.2907   0.3829
 AVH  O2   O  OH1   0  -0.679  -1.8256   1.8928  -0.1207
 AVH  H1   H  HCH1  0   0.196  -1.5582  -0.4582  -1.3460
 AVH  H3   H  HCH2  0   0.221  -0.6408  -1.7555   1.2601
 AVH  H4   H  HCH2  0   0.239  -1.0017  -2.6025  -0.2353
 AVH  H5   H  HCH2  0   0.241   1.4493  -2.2302   0.0253
 AVH  H6   H  HCH2  0   0.218   0.8299  -1.4259  -1.4045
 AVH  H7   H  HCH1  0   0.232   1.4067  -0.1211   1.2919
 AVH  H8   H  HCH2  0   0.246   0.7572   2.0030   0.2222
 AVH  H9   H  HCH2  0   0.221   0.3897   1.1710  -1.2819
 AVH  H10  H  HCH1  0   0.189  -1.0121   0.7344   1.3926
 AVH  H11  H  H     0   0.238   2.7875   0.2572  -1.4282
 AVH  H12  H  H     0   0.232   3.8003   0.2161   1.4643
 AVH  H13  H  H     0   0.234   4.7873   0.4636  -0.0739
 AVH  H14  H  HOH1  0   0.444  -2.7360   1.6985   0.1255
 AVH  O1   O  OH1   0  -0.684  -2.8615  -0.6821   0.2514
 AVH  H2   H  HOH1  0   0.453  -3.2771  -1.4143  -0.2136

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
 AVH  O2  C6   single  1.411  0.020  1.411
 AVH  C1  C2   single  1.523  0.020  1.523
 AVH  C1  C6   single  1.523  0.020  1.523
 AVH  C2  C3   single  1.524  0.020  1.524
 AVH  C6  C5   single  1.521  0.020  1.521
 AVH  C3  C4   single  1.532  0.020  1.532
 AVH  C5  C4   single  1.532  0.020  1.532
 AVH  C4  C7   single  1.497  0.020  1.497
 AVH  C7  C8   double  1.328  0.020  1.328
 AVH  C1  H1   single  0.970  0.020  1.090
 AVH  C2  H3   single  0.970  0.020  1.090
 AVH  C2  H4   single  0.970  0.020  1.090
 AVH  C3  H5   single  0.970  0.020  1.090
 AVH  C3  H6   single  0.970  0.020  1.090
 AVH  C4  H7   single  0.970  0.020  1.090
 AVH  C5  H8   single  0.970  0.020  1.090
 AVH  C5  H9   single  0.970  0.020  1.090
 AVH  C6  H10  single  0.970  0.020  1.090
 AVH  C7  H11  single  0.930  0.020  1.080
 AVH  C8  H12  single  0.930  0.020  1.080
 AVH  C8  H13  single  0.930  0.020  1.080
 AVH  O2  H14  single  0.850  0.020  0.980
 AVH  C1  O1   single  1.415  0.020  1.415
 AVH  O1  H2   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
 AVH  O1   C1  H1   110.38  3.000
 AVH  O1   C1  C6   107.08  3.000
 AVH  H1   C1  C6   107.91  3.000
 AVH  O1   C1  C2   112.36  3.000
 AVH  H1   C1  C2   108.67  3.000
 AVH  C6   C1  C2   110.34  3.000
 AVH  H4   C2  H3   106.70  3.000
 AVH  H4   C2  C3   110.07  3.000
 AVH  H3   C2  C3   109.85  3.000
 AVH  H4   C2  C1   109.66  3.000
 AVH  H3   C2  C1   109.21  3.000
 AVH  C3   C2  C1   111.24  3.000
 AVH  H6   C3  H5   106.52  3.000
 AVH  H6   C3  C4   109.17  3.000
 AVH  H5   C3  C4   109.84  3.000
 AVH  H6   C3  C2   109.66  3.000
 AVH  H5   C3  C2   109.96  3.000
 AVH  C4   C3  C2   111.56  3.000
 AVH  H7   C4  C7   108.49  3.000
 AVH  H7   C4  C5   108.52  3.000
 AVH  C7   C4  C5   110.63  3.000
 AVH  H7   C4  C3   108.36  3.000
 AVH  C7   C4  C3   110.64  3.000
 AVH  C5   C4  C3   110.13  3.000
 AVH  H9   C5  H8   106.80  3.000
 AVH  H9   C5  C6   109.21  3.000
 AVH  H8   C5  C6   109.46  3.000
 AVH  H9   C5  C4   109.35  3.000
 AVH  H8   C5  C4   109.80  3.000
 AVH  C6   C5  C4   112.08  3.000
 AVH  H10  C6  O2   110.41  3.000
 AVH  H10  C6  C5   108.44  3.000
 AVH  O2   C6  C5   107.99  3.000
 AVH  H10  C6  C1   107.46  3.000
 AVH  C5   C6  C1   110.60  3.000
 AVH  O2   C6  C1   111.90  3.000
 AVH  H11  C7  C8   119.06  3.000
 AVH  H11  C7  C4   115.63  3.000
 AVH  C8   C7  C4   125.31  3.000
 AVH  H13  C8  H12  116.70  3.000
 AVH  H13  C8  C7   121.63  3.000
 AVH  H12  C8  C7   121.67  3.000
 AVH  H14  O2  C6   107.82  3.000
 AVH  H2   O1  C1   108.59  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
 AVH  Var_01  C4   C3  C2  C1  56.20  30.0  1
 AVH  Var_02  H12  C8  C7  C4  -0.51   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
 AVH  chir_01  C1  C2  C6  O1  positiv
 AVH  chir_02  C4  C7  C5  C3  negativ
 AVH  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
 AVH  plan-1  C4   0.020
 AVH  plan-1  C7   0.020
 AVH  plan-1  C8   0.020
 AVH  plan-1  H11  0.020
 AVH  plan-1  H12  0.020
 AVH  plan-1  H13  0.020

