# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:51:44 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-methyl-5-(prop-1-en-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)c1ccc(C)c(O)c1
#
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
 0WV  0WV  2-methyl-5-(prop-1-en-2-yl)phenol  ligand  23  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0WV
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
 0WV  C4   C  CR16  0  -0.331   0.4747   1.3196  -0.1024
 0WV  C5   C  CR6   0   0.103   0.9916   0.0285   0.0068
 0WV  C6   C  CR16  0  -0.406   0.0903  -1.0299   0.1269
 0WV  C8   C  C     0   0.105   2.4535  -0.2103  -0.0107
 0WV  C9   C  C2    0  -0.585   2.9998  -1.2824   0.5682
 0WV  C10  C  CH3   0  -0.736   3.3139   0.8140  -0.6949
 0WV  C3   C  CR16  0  -0.277  -0.8956   1.5316  -0.0638
 0WV  C1   C  CR6   0   0.337  -1.2798  -0.8092   0.1623
 0WV  O1   O  OH1   0  -0.631  -2.0711  -1.8985   0.2788
 0WV  C2   C  CR6   0  -0.024  -1.8019   0.4873   0.0697
 0WV  H1   H  HCR6  0   0.247   1.1331   2.1716  -0.2037
 0WV  H2   H  HCR6  0   0.252   0.4481  -2.0516   0.1754
 0WV  H3   H  HCH3  0   0.252  -3.8032   0.2349  -0.7201
 0WV  H4   H  HCH3  0   0.253  -3.7381   0.3806   1.0340
 0WV  H5   H  HCH3  0   0.266  -3.4994   1.7941   0.0211
 0WV  H6   H  H     0   0.239   2.4157  -2.0183   1.1051
 0WV  H7   H  H     0   0.241   4.0683  -1.4513   0.5328
 0WV  H8   H  HCH3  0   0.243   3.3026   1.7677  -0.1629
 0WV  H9   H  HCH3  0   0.249   4.3493   0.4813  -0.7473
 0WV  H10  H  HCH3  0   0.242   2.9655   1.0138  -1.7097
 0WV  H11  H  HCR6  0   0.251  -1.2747   2.5438  -0.1415
 0WV  H12  H  HOH1  0   0.481  -3.0026  -1.6547   0.2674
 0WV  C7   C  CH3   0  -0.770  -3.2827   0.7307   0.1038

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
 0WV  C7   C2   single    1.501  0.020  1.501
 0WV  C3   C2   aromatic  1.389  0.020  1.389
 0WV  C3   C4   aromatic  1.387  0.020  1.387
 0WV  C2   C1   aromatic  1.401  0.020  1.401
 0WV  C4   C5   aromatic  1.395  0.020  1.395
 0WV  C1   O1   single    1.351  0.020  1.351
 0WV  C1   C6   aromatic  1.388  0.020  1.388
 0WV  C5   C6   aromatic  1.395  0.020  1.395
 0WV  C5   C8   single    1.481  0.020  1.481
 0WV  C10  C8   single    1.503  0.020  1.503
 0WV  C8   C9   double    1.335  0.020  1.335
 0WV  C4   H1   single    0.930  0.020  1.080
 0WV  C6   H2   single    0.930  0.020  1.080
 0WV  C7   H3   single    0.970  0.020  1.090
 0WV  C7   H4   single    0.970  0.020  1.090
 0WV  C7   H5   single    0.970  0.020  1.090
 0WV  C9   H6   single    0.930  0.020  1.080
 0WV  C9   H7   single    0.930  0.020  1.080
 0WV  C10  H8   single    0.970  0.020  1.090
 0WV  C10  H9   single    0.970  0.020  1.090
 0WV  C10  H10  single    0.970  0.020  1.090
 0WV  C3   H11  single    0.930  0.020  1.080
 0WV  O1   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
 0WV  H1   C4   C3  118.92  3.000
 0WV  H1   C4   C5  120.72  3.000
 0WV  C3   C4   C5  120.35  3.000
 0WV  C8   C5   C6  121.08  3.000
 0WV  C8   C5   C4  120.92  3.000
 0WV  C6   C5   C4  117.99  3.000
 0WV  H2   C6   C1  118.33  3.000
 0WV  H2   C6   C5  120.38  3.000
 0WV  C1   C6   C5  121.28  3.000
 0WV  C10  C8   C9  120.69  3.000
 0WV  C9   C8   C5  121.87  3.000
 0WV  C10  C8   C5  117.43  3.000
 0WV  H7   C9   H6  116.29  3.000
 0WV  H7   C9   C8  121.00  3.000
 0WV  H6   C9   C8  122.70  3.000
 0WV  H10  C10  H9  108.34  3.000
 0WV  H10  C10  H8  106.84  3.000
 0WV  H9   C10  H8  107.47  3.000
 0WV  H10  C10  C8  111.43  3.000
 0WV  H9   C10  C8  110.99  3.000
 0WV  H8   C10  C8  111.56  3.000
 0WV  H11  C3   C2  118.74  3.000
 0WV  H11  C3   C4  119.10  3.000
 0WV  C2   C3   C4  122.16  3.000
 0WV  C2   C1   O1  122.24  3.000
 0WV  O1   C1   C6  116.87  3.000
 0WV  C2   C1   C6  120.89  3.000
 0WV  H12  O1   C1  111.19  3.000
 0WV  C1   C2   C3  117.32  3.000
 0WV  C1   C2   C7  121.09  3.000
 0WV  C3   C2   C7  121.59  3.000
 0WV  H5   C7   H4  107.13  3.000
 0WV  H5   C7   H3  106.92  3.000
 0WV  H4   C7   H3  107.31  3.000
 0WV  H5   C7   C2  110.68  3.000
 0WV  H4   C7   C2  112.23  3.000
 0WV  H3   C7   C2  112.27  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
 0WV  CONST_01  C1   C2   C3  C4    0.00   0.0  0
 0WV  CONST_02  C1   C6   C5  C4    0.00   0.0  0
 0WV  CONST_03  C2   C3   C4  C5    0.00   0.0  0
 0WV  CONST_04  C2   C1   C6  C5    0.00   0.0  0
 0WV  CONST_05  C3   C2   C1  C6    0.00   0.0  0
 0WV  CONST_06  C3   C4   C5  C6    0.00   0.0  0
 0WV  CONST_07  C7   C2   C3  C4  180.00   0.0  0
 0WV  CONST_08  O1   C1   C6  C5  180.00   0.0  0
 0WV  CONST_09  C7   C2   C1  C6  180.00   0.0  0
 0WV  CONST_10  C3   C4   C5  C8  180.00   0.0  0
 0WV  CONST_11  C1   C6   C5  C8  180.00   0.0  0
 0WV  CONST_12  O1   C1   C2  C3  180.00   0.0  0
 0WV  CONST_13  H2   C6   C5  C4  180.00   0.0  0
 0WV  CONST_14  H11  C3   C4  C5  180.00   0.0  0
 0WV  CONST_15  H1   C4   C5  C6  180.00   0.0  0
 0WV  Var_01    C10  C8   C5  C4  -24.82  30.0  2
 0WV  Var_02    H3   C7   C2  C3  118.86  30.0  2
 0WV  Var_03    H6   C9   C8  C5   -1.88   0.0  2
 0WV  Var_04    H8   C10  C8  C5   66.74  30.0  3

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
 0WV  plan-1  C4   0.020
 0WV  plan-1  C5   0.020
 0WV  plan-1  C6   0.020
 0WV  plan-1  C8   0.020
 0WV  plan-1  C3   0.020
 0WV  plan-1  C1   0.020
 0WV  plan-1  O1   0.020
 0WV  plan-1  C2   0.020
 0WV  plan-1  H1   0.020
 0WV  plan-1  H2   0.020
 0WV  plan-1  H11  0.020
 0WV  plan-1  C7   0.020
 0WV  plan-2  C5   0.020
 0WV  plan-2  C8   0.020
 0WV  plan-2  C9   0.020
 0WV  plan-2  C10  0.020
 0WV  plan-2  H6   0.020
 0WV  plan-2  H7   0.020

