# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 18:32:52 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-ethenylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(C=C)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
 4VP  4VP  '4-ethenylphenol          '  ligand  17  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4VP
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
 4VP  C2   C  C2    0  -0.556   3.4076  -0.5367  -0.0152
 4VP  C3   C  C1    0  -0.224   2.4742   0.4143  -0.0401
 4VP  C1'  C  CR6   0   0.104   1.0215   0.2352   0.0279
 4VP  C6'  C  CR16  0  -0.299   0.1935   1.3601   0.0276
 4VP  C5'  C  CR16  0  -0.325  -1.1851   1.2536   0.0965
 4VP  C4'  C  CR6   0   0.345  -1.7791  -0.0035   0.1668
 4VP  O4'  O  OH1   0  -0.629  -3.1223  -0.0674   0.2334
 4VP  C3'  C  CR16  0  -0.362  -0.9711  -1.1409   0.1643
 4VP  C2'  C  CR16  0  -0.304   0.4044  -1.0167   0.0960
 4VP  H1   H  H     0   0.239   3.1762  -1.5916   0.0617
 4VP  H2   H  H     0   0.246   4.4566  -0.2811  -0.0711
 4VP  H3   H  H     0   0.246   2.8016   1.4472  -0.1169
 4VP  H4   H  HCR6  0   0.255   0.6376   2.3474  -0.0272
 4VP  H5   H  HCR6  0   0.264  -1.8037   2.1423   0.0970
 4VP  H6   H  HOH1  0   0.475  -3.4132  -0.9847   0.2877
 4VP  H7   H  HCR6  0   0.272  -1.4185  -2.1273   0.2171
 4VP  H8   H  HCR6  0   0.252   1.0017  -1.9202   0.0946

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
 4VP  O4'  C4'  single    1.346  0.020  1.346
 4VP  C4'  C3'  aromatic  1.395  0.020  1.395
 4VP  C4'  C5'  aromatic  1.392  0.020  1.392
 4VP  C3'  C2'  aromatic  1.383  0.020  1.383
 4VP  C5'  C6'  aromatic  1.384  0.020  1.384
 4VP  C2'  C1'  aromatic  1.397  0.020  1.397
 4VP  C6'  C1'  aromatic  1.397  0.020  1.397
 4VP  C1'  C3   single    1.465  0.020  1.465
 4VP  C3   C2   double    1.333  0.020  1.333
 4VP  C2   H1   single    0.930  0.020  1.080
 4VP  C2   H2   single    0.930  0.020  1.080
 4VP  C3   H3   single    0.930  0.020  1.080
 4VP  C6'  H4   single    0.930  0.020  1.080
 4VP  C5'  H5   single    0.930  0.020  1.080
 4VP  O4'  H6   single    0.850  0.020  0.980
 4VP  C3'  H7   single    0.930  0.020  1.080
 4VP  C2'  H8   single    0.930  0.020  1.080

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
 4VP  H2   C2   H1   116.19  3.000
 4VP  H2   C2   C3   120.65  3.000
 4VP  H1   C2   C3   123.15  3.000
 4VP  H3   C3   C1'  114.73  3.000
 4VP  H3   C3   C2   117.95  3.000
 4VP  C1'  C3   C2   127.32  3.000
 4VP  C2'  C1'  C6'  117.37  3.000
 4VP  C6'  C1'  C3   119.29  3.000
 4VP  C2'  C1'  C3   123.34  3.000
 4VP  H4   C6'  C5'  118.72  3.000
 4VP  H4   C6'  C1'  119.39  3.000
 4VP  C5'  C6'  C1'  121.89  3.000
 4VP  H5   C5'  C4'  119.82  3.000
 4VP  H5   C5'  C6'  120.38  3.000
 4VP  C4'  C5'  C6'  119.80  3.000
 4VP  C3'  C4'  O4'  122.62  3.000
 4VP  C3'  C4'  C5'  119.27  3.000
 4VP  O4'  C4'  C5'  118.11  3.000
 4VP  H6   O4'  C4'  110.43  3.000
 4VP  H7   C3'  C2'  119.64  3.000
 4VP  H7   C3'  C4'  120.17  3.000
 4VP  C2'  C3'  C4'  120.19  3.000
 4VP  H8   C2'  C3'  118.27  3.000
 4VP  H8   C2'  C1'  120.25  3.000
 4VP  C3'  C2'  C1'  121.48  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
 4VP  CONST_01  C4'  C3'  C2'  C1'    0.00   0.0  0
 4VP  CONST_02  C4'  C5'  C6'  C1'    0.00   0.0  0
 4VP  CONST_03  C3'  C4'  C5'  C6'    0.00   0.0  0
 4VP  CONST_04  C3'  C2'  C1'  C6'    0.00   0.0  0
 4VP  CONST_05  C2'  C3'  C4'  C5'    0.00   0.0  0
 4VP  CONST_06  C2'  C1'  C6'  C5'    0.00   0.0  0
 4VP  CONST_07  C3'  C2'  C1'  C3   180.00   0.0  0
 4VP  CONST_08  C5'  C6'  C1'  C3   180.00   0.0  0
 4VP  CONST_09  O4'  C4'  C5'  C6'  180.00   0.0  0
 4VP  CONST_10  C2'  C3'  C4'  O4'  180.00   0.0  0
 4VP  CONST_11  H7   C3'  C2'  C1'  180.00   0.0  0
 4VP  CONST_12  H5   C5'  C6'  C1'  180.00   0.0  0
 4VP  CONST_13  H8   C2'  C1'  C6'  180.00   0.0  0
 4VP  CONST_14  H4   C6'  C5'  C4'  180.00   0.0  0
 4VP  Var_01    C2'  C1'  C3   C2    -1.79  30.0  2
 4VP  Var_02    H1   C2   C3   C1'    0.00   0.0  2

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
 4VP  plan-1  C3   0.020
 4VP  plan-1  C1'  0.020
 4VP  plan-1  C6'  0.020
 4VP  plan-1  C5'  0.020
 4VP  plan-1  C4'  0.020
 4VP  plan-1  O4'  0.020
 4VP  plan-1  C3'  0.020
 4VP  plan-1  C2'  0.020
 4VP  plan-1  H4   0.020
 4VP  plan-1  H5   0.020
 4VP  plan-1  H7   0.020
 4VP  plan-1  H8   0.020
 4VP  plan-2  C2   0.020
 4VP  plan-2  C3   0.020
 4VP  plan-2  C1'  0.020
 4VP  plan-2  H1   0.020
 4VP  plan-2  H2   0.020
 4VP  plan-2  H3   0.020

