# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:43:21 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-methylbenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)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
 MCT  MCT  '4-methylbenzene-1,2-diol '  ligand  17  9  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MCT
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
 MCT  C1   C  CR6   0   0.013  -0.0514  -0.0413   1.6641
 MCT  C2   C  CR16  0  -0.249  -1.0965  -0.0159   0.7398
 MCT  C3   C  CR6   0   0.220  -0.8603  -0.0485  -0.6241
 MCT  O3   O  OH1   0  -0.696  -1.9066   0.0434  -1.4882
 MCT  C4   C  CR6   0   0.306   0.4548  -0.1383  -1.0997
 MCT  O4   O  OH1   0  -0.668   0.6198  -0.1938  -2.4404
 MCT  C5   C  CR16  0  -0.329   1.4989  -0.1829  -0.1889
 MCT  C6   C  CR16  0  -0.304   1.2458  -0.1322   1.1778
 MCT  C    C  CH3   0  -0.737  -0.3371   0.0149   3.1379
 MCT  H2   H  HCR6  0   0.272  -2.1262   0.0178   1.0823
 MCT  HO3  H  HOH1  0   0.458  -1.7511  -0.5136  -2.2598
 MCT  HO4  H  HOH1  0   0.451   1.5474  -0.3444  -2.6542
 MCT  H5   H  HCR6  0   0.268   2.5215  -0.2427  -0.5453
 MCT  H6   H  HCR6  0   0.256   2.0796  -0.1625   1.8683
 MCT  H1   H  HCH3  0   0.232  -0.7140   0.9962   3.4317
 MCT  H2A  H  HCH3  0   0.251  -1.0918  -0.7168   3.4295
 MCT  H3   H  HCH3  0   0.257   0.5604  -0.1793   3.7242

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
 MCT  C1  C2   aromatic  1.395  0.020  1.395
 MCT  C1  C6   aromatic  1.388  0.020  1.388
 MCT  C1  C    single    1.502  0.020  1.502
 MCT  C2  C3   aromatic  1.385  0.020  1.385
 MCT  C2  H2   single    0.930  0.020  1.080
 MCT  C3  O3   single    1.360  0.020  1.360
 MCT  C3  C4   aromatic  1.401  0.020  1.401
 MCT  O3  HO3  single    0.850  0.020  0.980
 MCT  C4  O4   single    1.352  0.020  1.352
 MCT  C4  C5   aromatic  1.386  0.020  1.386
 MCT  O4  HO4  single    0.850  0.020  0.980
 MCT  C5  C6   aromatic  1.391  0.020  1.391
 MCT  C5  H5   single    0.930  0.020  1.080
 MCT  C6  H6   single    0.930  0.020  1.080
 MCT  C   H1   single    0.970  0.020  1.090
 MCT  C   H2A  single    0.970  0.020  1.090
 MCT  C   H3   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
 MCT  C    C1  C6   121.59  3.000
 MCT  C    C1  C2   120.45  3.000
 MCT  C6   C1  C2   117.97  3.000
 MCT  H2   C2  C3   118.24  3.000
 MCT  H2   C2  C1   120.13  3.000
 MCT  C3   C2  C1   121.62  3.000
 MCT  C4   C3  O3   120.71  3.000
 MCT  C4   C3  C2   119.73  3.000
 MCT  O3   C3  C2   119.54  3.000
 MCT  HO3  O3  C3   110.20  3.000
 MCT  C5   C4  O4   123.94  3.000
 MCT  C5   C4  C3   119.07  3.000
 MCT  O4   C4  C3   116.98  3.000
 MCT  HO4  O4  C4   110.11  3.000
 MCT  H5   C5  C6   119.77  3.000
 MCT  H5   C5  C4   119.74  3.000
 MCT  C6   C5  C4   120.49  3.000
 MCT  H6   C6  C5   119.03  3.000
 MCT  H6   C6  C1   119.86  3.000
 MCT  C5   C6  C1   121.10  3.000
 MCT  H3   C   H2A  107.85  3.000
 MCT  H3   C   H1   107.45  3.000
 MCT  H2A  C   H1   107.00  3.000
 MCT  H3   C   C1   111.38  3.000
 MCT  H2A  C   C1   111.64  3.000
 MCT  H1   C   C1   111.31  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
 MCT  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 MCT  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 MCT  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 MCT  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 MCT  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 MCT  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 MCT  CONST_07  O3  C3  C2  C1  180.00   0.0  0
 MCT  CONST_08  O4  C4  C3  C2  180.00   0.0  0
 MCT  CONST_09  C   C1  C2  C3  180.00   0.0  0
 MCT  CONST_10  C5  C4  C3  O3  180.00   0.0  0
 MCT  CONST_11  C6  C5  C4  O4  180.00   0.0  0
 MCT  CONST_12  C   C1  C6  C5  180.00   0.0  0
 MCT  CONST_13  H5  C5  C6  C1  180.00   0.0  0
 MCT  CONST_14  H6  C6  C1  C2  180.00   0.0  0
 MCT  CONST_15  H2  C2  C3  C4  180.00   0.0  0
 MCT  Var_01    H1  C   C1  C2  -69.54  30.0  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
 MCT  plan-1  C1  0.020
 MCT  plan-1  C2  0.020
 MCT  plan-1  C3  0.020
 MCT  plan-1  O3  0.020
 MCT  plan-1  C4  0.020
 MCT  plan-1  O4  0.020
 MCT  plan-1  C5  0.020
 MCT  plan-1  C6  0.020
 MCT  plan-1  C   0.020
 MCT  plan-1  H2  0.020
 MCT  plan-1  H5  0.020
 MCT  plan-1  H6  0.020

