# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:19:38 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-(hydroxymethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cccc(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
 3HY  3HY  '3-(hydroxymethyl)phenol  '  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_3HY
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
 3HY  C4  C  CR16  0  -0.328   0.4434   1.5396   0.2675
 3HY  C5  C  CR16  0  -0.230  -0.8880   1.9035   0.1180
 3HY  C6  C  CR16  0  -0.352  -1.8595   0.9532  -0.1532
 3HY  C7  C  CR6   0   0.376  -1.4882  -0.3838  -0.2730
 3HY  C8  C  CR16  0  -0.428  -0.1551  -0.7554  -0.1178
 3HY  O1  O  OH1   0  -0.666   2.5539  -1.3426  -0.3800
 3HY  C3  C  CR6   0   0.062   0.8151   0.2033   0.1537
 3HY  O2  O  OH1   0  -0.635  -2.4580  -1.2828  -0.5420
 3HY  H1  H  HCR6  0   0.246   1.1928   2.2961   0.4661
 3HY  H2  H  HCR6  0   0.255  -1.1735   2.9441   0.2050
 3HY  H3  H  HCR6  0   0.260  -2.8965   1.2398  -0.2769
 3HY  H4  H  HCR6  0   0.265   0.1236  -1.7988  -0.2124
 3HY  H5  H  HCH2  0   0.222   2.4046  -0.3655   1.4428
 3HY  H6  H  HCH2  0   0.213   2.8965   0.6532   0.0982
 3HY  H7  H  HOH1  0   0.460   3.4190  -1.6586  -0.1044
 3HY  H8  H  HOH1  0   0.473  -2.0879  -2.1716  -0.5838
 3HY  C2  C  CH2   0  -0.192   2.2507  -0.1916   0.3694

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
 3HY  O1  C2  single    1.407  0.020  1.407
 3HY  C2  C3  single    1.504  0.020  1.504
 3HY  C8  C3  aromatic  1.391  0.020  1.391
 3HY  C8  C7  aromatic  1.393  0.020  1.393
 3HY  C3  C4  aromatic  1.392  0.020  1.392
 3HY  O2  C7  single    1.349  0.020  1.349
 3HY  C7  C6  aromatic  1.393  0.020  1.393
 3HY  C4  C5  aromatic  1.388  0.020  1.388
 3HY  C6  C5  aromatic  1.386  0.020  1.386
 3HY  C4  H1  single    0.930  0.020  1.080
 3HY  C5  H2  single    0.930  0.020  1.080
 3HY  C6  H3  single    0.930  0.020  1.080
 3HY  C8  H4  single    0.930  0.020  1.080
 3HY  C2  H5  single    0.970  0.020  1.090
 3HY  C2  H6  single    0.970  0.020  1.090
 3HY  O1  H7  single    0.850  0.020  0.980
 3HY  O2  H8  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
 3HY  H1  C4  C3  120.06  3.000
 3HY  H1  C4  C5  120.01  3.000
 3HY  C3  C4  C5  119.94  3.000
 3HY  H2  C5  C6  119.34  3.000
 3HY  H2  C5  C4  119.75  3.000
 3HY  C6  C5  C4  120.90  3.000
 3HY  H3  C6  C7  119.97  3.000
 3HY  H3  C6  C5  120.80  3.000
 3HY  C7  C6  C5  119.23  3.000
 3HY  O2  C7  C8  122.17  3.000
 3HY  O2  C7  C6  117.71  3.000
 3HY  C8  C7  C6  120.12  3.000
 3HY  H4  C8  C3  120.08  3.000
 3HY  H4  C8  C7  119.55  3.000
 3HY  C3  C8  C7  120.37  3.000
 3HY  H7  O1  C2  108.08  3.000
 3HY  C2  C3  C8  120.85  3.000
 3HY  C8  C3  C4  119.44  3.000
 3HY  C2  C3  C4  119.68  3.000
 3HY  H8  O2  C7  110.31  3.000
 3HY  H6  C2  H5  106.32  3.000
 3HY  H6  C2  C3  108.91  3.000
 3HY  H5  C2  C3  108.39  3.000
 3HY  H6  C2  O1  111.80  3.000
 3HY  H5  C2  O1  111.16  3.000
 3HY  C3  C2  O1  110.13  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
 3HY  CONST_01  C7  C8  C3  C4     0.00   0.0  0
 3HY  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 3HY  CONST_03  C8  C3  C4  C5     0.00   0.0  0
 3HY  CONST_04  C8  C7  C6  C5     0.00   0.0  0
 3HY  CONST_05  C3  C8  C7  C6     0.00   0.0  0
 3HY  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 3HY  CONST_07  C2  C3  C4  C5   180.00   0.0  0
 3HY  CONST_08  O2  C7  C6  C5   180.00   0.0  0
 3HY  CONST_09  C2  C3  C8  C7   180.00   0.0  0
 3HY  CONST_10  O2  C7  C8  C3   180.00   0.0  0
 3HY  CONST_11  H4  C8  C3  C4   180.00   0.0  0
 3HY  CONST_12  H3  C6  C5  C4   180.00   0.0  0
 3HY  CONST_13  H1  C4  C5  C6   180.00   0.0  0
 3HY  CONST_14  H2  C5  C6  C7   180.00   0.0  0
 3HY  Var_01    O1  C2  C3  C4  -151.45  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
 3HY  plan-1  C4  0.020
 3HY  plan-1  C5  0.020
 3HY  plan-1  C6  0.020
 3HY  plan-1  C7  0.020
 3HY  plan-1  C8  0.020
 3HY  plan-1  C3  0.020
 3HY  plan-1  O2  0.020
 3HY  plan-1  H1  0.020
 3HY  plan-1  H2  0.020
 3HY  plan-1  H3  0.020
 3HY  plan-1  H4  0.020
 3HY  plan-1  C2  0.020

