# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:10:31 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 5-(hydroxymethyl)-2-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CO)cc1O
#
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
 2A9  2A9  5-(hydroxymethyl)-2-methoxyphenol  ligand  21  11  .  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_2A9
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
 2A9  O7    O  OH1   0  -0.669   3.5800   0.0508  -0.8459
 2A9  C11   C  CH2   0  -0.231   3.0487   0.2061   0.4566
 2A9  C6    C  CR6   0   0.076   1.5516   0.1937   0.3632
 2A9  C1    C  CR16  0  -0.371   0.8682  -1.0197   0.2685
 2A9  C2    C  CR6   0   0.289  -0.5079  -1.0556   0.1421
 2A9  C3    C  CR6   0   0.288  -1.2324   0.1488   0.0993
 2A9  O8    O  OH1   0  -0.633  -1.1320  -2.2492   0.0628
 2A9  C5    C  CR16  0  -0.311   0.8276   1.3737   0.3182
 2A9  C4    C  CR16  0  -0.368  -0.5594   1.3561   0.1879
 2A9  O6    O  O2    0  -0.488  -2.5691   0.0007  -0.0234
 2A9  C10   C  CH3   0  -0.431  -3.3729   1.1612  -0.0958
 2A9  H7    H  HOH1  0   0.454   4.5386   0.0181  -0.7693
 2A9  H111  H  HCH2  0   0.206   3.3828  -0.6023   1.1183
 2A9  H112  H  HCH2  0   0.207   3.3761   1.1483   0.9124
 2A9  H1    H  HCR6  0   0.258   1.4140  -1.9560   0.3054
 2A9  H5    H  HCR6  0   0.250   1.3383   2.3261   0.3912
 2A9  H8    H  HOH1  0   0.471  -2.0858  -2.1206  -0.0067
 2A9  H4    H  HCR6  0   0.281  -1.1005   2.2928   0.1578
 2A9  H101  H  HCH3  0   0.231  -3.2858   1.7717   0.8065
 2A9  H102  H  HCH3  0   0.231  -3.1192   1.7748  -0.9637
 2A9  H103  H  HCH3  0   0.262  -4.4006   0.8212  -0.1925

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
 2A9  O7   C11   single    1.415  0.020  1.415
 2A9  C11  C6    single    1.500  0.020  1.500
 2A9  C6   C1    aromatic  1.396  0.020  1.396
 2A9  C6   C5    aromatic  1.385  0.020  1.385
 2A9  C1   C2    aromatic  1.382  0.020  1.382
 2A9  C2   C3    aromatic  1.406  0.020  1.406
 2A9  C2   O8    single    1.349  0.020  1.349
 2A9  C3   C4    aromatic  1.385  0.020  1.385
 2A9  C3   O6    single    1.350  0.020  1.350
 2A9  C5   C4    aromatic  1.393  0.020  1.393
 2A9  O6   C10   single    1.413  0.020  1.413
 2A9  O7   H7    single    0.850  0.020  0.980
 2A9  C11  H111  single    0.970  0.020  1.090
 2A9  C11  H112  single    0.970  0.020  1.090
 2A9  C1   H1    single    0.930  0.020  1.080
 2A9  C5   H5    single    0.930  0.020  1.080
 2A9  O8   H8    single    0.850  0.020  0.980
 2A9  C4   H4    single    0.930  0.020  1.080
 2A9  C10  H101  single    0.970  0.020  1.090
 2A9  C10  H102  single    0.970  0.020  1.090
 2A9  C10  H103  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
 2A9  H7    O7   C11   107.72  3.000
 2A9  H112  C11  H111  106.95  3.000
 2A9  H112  C11  C6    109.32  3.000
 2A9  H111  C11  C6    109.60  3.000
 2A9  H112  C11  O7    111.39  3.000
 2A9  H111  C11  O7    111.10  3.000
 2A9  C6    C11  O7    108.45  3.000
 2A9  C5    C6   C1    118.85  3.000
 2A9  C5    C6   C11   121.10  3.000
 2A9  C1    C6   C11   120.00  3.000
 2A9  H1    C1   C2    118.80  3.000
 2A9  H1    C1   C6    120.12  3.000
 2A9  C2    C1   C6    121.07  3.000
 2A9  O8    C2   C3    121.17  3.000
 2A9  O8    C2   C1    119.26  3.000
 2A9  C3    C2   C1    119.57  3.000
 2A9  O6    C3   C4    125.61  3.000
 2A9  O6    C3   C2    114.76  3.000
 2A9  C4    C3   C2    119.62  3.000
 2A9  H8    O8   C2    110.09  3.000
 2A9  H5    C5   C4    119.13  3.000
 2A9  H5    C5   C6    120.03  3.000
 2A9  C4    C5   C6    120.84  3.000
 2A9  H4    C4   C5    119.30  3.000
 2A9  H4    C4   C3    120.65  3.000
 2A9  C5    C4   C3    120.05  3.000
 2A9  C10   O6   C3    118.52  3.000
 2A9  H103  C10  H102  108.93  3.000
 2A9  H103  C10  H101  108.88  3.000
 2A9  H102  C10  H101  108.88  3.000
 2A9  H103  C10  O6    106.59  3.000
 2A9  H102  C10  O6    111.69  3.000
 2A9  H101  C10  O6    111.78  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
 2A9  CONST_01  C3    C2   C1   C6     0.00   0.0  0
 2A9  CONST_02  C3    C4   C5   C6     0.00   0.0  0
 2A9  CONST_03  C4    C5   C6   C1     0.00   0.0  0
 2A9  CONST_04  C4    C3   C2   C1     0.00   0.0  0
 2A9  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 2A9  CONST_06  C5    C4   C3   C2     0.00   0.0  0
 2A9  CONST_07  C2    C1   C6   C11  180.00   0.0  0
 2A9  CONST_08  C4    C5   C6   C11  180.00   0.0  0
 2A9  CONST_09  O8    C2   C1   C6   180.00   0.0  0
 2A9  CONST_10  O6    C3   C2   C1   180.00   0.0  0
 2A9  CONST_11  C4    C3   C2   O8   180.00   0.0  0
 2A9  CONST_12  O6    C3   C4   C5   180.00   0.0  0
 2A9  CONST_13  H4    C4   C5   C6   180.00   0.0  0
 2A9  CONST_14  H5    C5   C6   C1   180.00   0.0  0
 2A9  CONST_15  H1    C1   C2   C3   180.00   0.0  0
 2A9  Var_01    C1    C6   C11  O7    80.73  30.0  2
 2A9  Var_02    H101  C10  O6   C3   -61.26  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
 2A9  plan-1  C11  0.020
 2A9  plan-1  C6   0.020
 2A9  plan-1  C1   0.020
 2A9  plan-1  C2   0.020
 2A9  plan-1  C3   0.020
 2A9  plan-1  O8   0.020
 2A9  plan-1  C5   0.020
 2A9  plan-1  C4   0.020
 2A9  plan-1  O6   0.020
 2A9  plan-1  H1   0.020
 2A9  plan-1  H5   0.020
 2A9  plan-1  H4   0.020

