# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 06:45:27 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-methoxy-4-(prop-2-en-1-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CC=C)ccc1O
#
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
 EOL  EOL  2-methoxy-4-(prop-2-en-1-yl)phenol  ligand  24  12  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EOL
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
 EOL  C1    C  CR16  0  -0.436   0.0215  -0.7886  -0.3895
 EOL  O1    O  OH1   0  -0.635   2.7332   1.5717   0.2849
 EOL  C2    C  CR6   0   0.125  -1.0537   0.0861  -0.5538
 EOL  O2    O  O2    0  -0.490   2.3946  -1.0725   0.0666
 EOL  C3    C  CR6   0   0.311   1.2921  -0.3099  -0.1074
 EOL  C4    C  CR16  0  -0.312  -0.8298   1.4488  -0.4299
 EOL  C5    C  CR6   0   0.264   1.5078   1.0721   0.0143
 EOL  C6    C  CR16  0  -0.332   0.4417   1.9384  -0.1515
 EOL  C7    C  CH2   0  -0.585  -2.4410  -0.4468  -0.8159
 EOL  C8    C  C1    0  -0.140  -3.2232  -0.5754   0.4575
 EOL  C9    C  C2    0  -0.535  -4.3322   0.0994   0.7358
 EOL  C10   C  CH3   0  -0.431   2.2758  -2.4749  -0.0610
 EOL  H1    H  HCR6  0   0.275  -0.1508  -1.8535  -0.4880
 EOL  HO1   H  HOH1  0   0.470   3.3708   0.8532   0.3727
 EOL  H4    H  HCR6  0   0.245  -1.6506   2.1455  -0.5500
 EOL  H6    H  HCR6  0   0.261   0.6101   3.0049  -0.0624
 EOL  H7    H  HCH2  0   0.254  -2.9721   0.2119  -1.5069
 EOL  H7A   H  HCH2  0   0.257  -2.3697  -1.4257  -1.2993
 EOL  H8    H  H     0   0.245  -2.8198  -1.2654   1.1935
 EOL  H9    H  H     0   0.236  -4.8485  -0.0230   1.6791
 EOL  H9A   H  H     0   0.232  -4.7625   0.8019   0.0313
 EOL  H10   H  HCH3  0   0.262   3.2671  -2.8869   0.1098
 EOL  H10A  H  HCH3  0   0.230   1.5884  -2.8934   0.6784
 EOL  H10B  H  HCH3  0   0.230   1.9390  -2.7635  -1.0597

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
 EOL  C1   C2    aromatic  1.396  0.020  1.396
 EOL  C1   C3    aromatic  1.387  0.020  1.387
 EOL  O1   C5    single    1.351  0.020  1.351
 EOL  C2   C4    aromatic  1.386  0.020  1.386
 EOL  C2   C7    single    1.509  0.020  1.509
 EOL  O2   C3    single    1.352  0.020  1.352
 EOL  O2   C10   single    1.413  0.020  1.413
 EOL  C3   C5    aromatic  1.404  0.020  1.404
 EOL  C4   C6    aromatic  1.391  0.020  1.391
 EOL  C5   C6    aromatic  1.384  0.020  1.384
 EOL  C7   C8    single    1.500  0.020  1.500
 EOL  C8   C9    double    1.328  0.020  1.328
 EOL  C1   H1    single    0.930  0.020  1.080
 EOL  O1   HO1   single    0.850  0.020  0.980
 EOL  C4   H4    single    0.930  0.020  1.080
 EOL  C6   H6    single    0.930  0.020  1.080
 EOL  C7   H7    single    0.970  0.020  1.090
 EOL  C7   H7A   single    0.970  0.020  1.090
 EOL  C8   H8    single    0.930  0.020  1.080
 EOL  C9   H9    single    0.930  0.020  1.080
 EOL  C9   H9A   single    0.930  0.020  1.080
 EOL  C10  H10   single    0.970  0.020  1.090
 EOL  C10  H10A  single    0.970  0.020  1.090
 EOL  C10  H10B  single    0.970  0.020  1.090

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
 EOL  H1    C1   C3    120.24  3.000
 EOL  H1    C1   C2    118.87  3.000
 EOL  C3    C1   C2    120.89  3.000
 EOL  HO1   O1   C5    110.02  3.000
 EOL  C7    C2   C4    120.73  3.000
 EOL  C7    C2   C1    120.48  3.000
 EOL  C4    C2   C1    118.75  3.000
 EOL  C10   O2   C3    118.67  3.000
 EOL  C5    C3   O2    114.76  3.000
 EOL  C5    C3   C1    119.88  3.000
 EOL  O2    C3   C1    125.36  3.000
 EOL  H4    C4   C6    119.24  3.000
 EOL  H4    C4   C2    119.99  3.000
 EOL  C6    C4   C2    120.77  3.000
 EOL  C6    C5   C3    119.18  3.000
 EOL  C6    C5   O1    119.43  3.000
 EOL  C3    C5   O1    121.39  3.000
 EOL  H6    C6   C5    119.13  3.000
 EOL  H6    C6   C4    120.34  3.000
 EOL  C5    C6   C4    120.53  3.000
 EOL  H7A   C7   H7    106.96  3.000
 EOL  H7A   C7   C8    109.41  3.000
 EOL  H7    C7   C8    109.58  3.000
 EOL  H7A   C7   C2    109.44  3.000
 EOL  H7    C7   C2    110.11  3.000
 EOL  C8    C7   C2    111.23  3.000
 EOL  H8    C8   C9    119.40  3.000
 EOL  H8    C8   C7    115.84  3.000
 EOL  C9    C8   C7    124.74  3.000
 EOL  H9A   C9   H9    116.77  3.000
 EOL  H9A   C9   C8    121.65  3.000
 EOL  H9    C9   C8    121.58  3.000
 EOL  H10B  C10  H10A  108.86  3.000
 EOL  H10B  C10  H10   108.94  3.000
 EOL  H10A  C10  H10   108.80  3.000
 EOL  H10B  C10  O2    111.74  3.000
 EOL  H10A  C10  O2    111.83  3.000
 EOL  H10   C10  O2    106.57  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
 EOL  CONST_01  C6   C4   C2  C1     0.00   0.0  0
 EOL  CONST_02  C6   C5   C3  C1     0.00   0.0  0
 EOL  CONST_03  C5   C3   C1  C2     0.00   0.0  0
 EOL  CONST_04  C5   C6   C4  C2     0.00   0.0  0
 EOL  CONST_05  C4   C2   C1  C3     0.00   0.0  0
 EOL  CONST_06  C4   C6   C5  C3     0.00   0.0  0
 EOL  CONST_07  O1   C5   C3  C1   180.00   0.0  0
 EOL  CONST_08  C4   C6   C5  O1   180.00   0.0  0
 EOL  CONST_09  O2   C3   C1  C2   180.00   0.0  0
 EOL  CONST_10  C6   C5   C3  O2   180.00   0.0  0
 EOL  CONST_11  C7   C2   C1  C3   180.00   0.0  0
 EOL  CONST_12  C7   C2   C4  C6   180.00   0.0  0
 EOL  CONST_13  H4   C4   C2  C1   180.00   0.0  0
 EOL  CONST_14  H6   C6   C4  C2   180.00   0.0  0
 EOL  CONST_15  H1   C1   C2  C4   180.00   0.0  0
 EOL  Var_01    C8   C7   C2  C1    94.59  30.0  2
 EOL  Var_02    C9   C8   C7  C2   116.82  30.0  3
 EOL  Var_03    H10  C10  O2  C3   179.69  30.0  3
 EOL  Var_04    H9   C9   C8  C7  -179.08   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
 EOL  plan-1  C1   0.020
 EOL  plan-1  O1   0.020
 EOL  plan-1  C2   0.020
 EOL  plan-1  O2   0.020
 EOL  plan-1  C3   0.020
 EOL  plan-1  C4   0.020
 EOL  plan-1  C5   0.020
 EOL  plan-1  C6   0.020
 EOL  plan-1  C7   0.020
 EOL  plan-1  H1   0.020
 EOL  plan-1  H4   0.020
 EOL  plan-1  H6   0.020
 EOL  plan-2  C7   0.020
 EOL  plan-2  C8   0.020
 EOL  plan-2  C9   0.020
 EOL  plan-2  H8   0.020
 EOL  plan-2  H9   0.020
 EOL  plan-2  H9A  0.020

