# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:29:49 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-methylbenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(O)c1O
#
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
 MBD  MBD  '3-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_MBD
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
 MBD  CA1   C  CR6   0   0.302   0.1155  -0.0991  -1.2532
 MBD  OA1   O  OH1   0  -0.638  -0.5241  -0.1345  -2.4426
 MBD  CA2   C  CR6   0   0.208  -0.5929  -0.1160  -0.0462
 MBD  OA2   O  OH1   0  -0.644  -1.9456  -0.1526  -0.1612
 MBD  CA3   C  CR6   0   0.001   0.0756  -0.0831   1.1750
 MBD  CB3   C  CH3   0  -0.763  -0.6995  -0.0994   2.4610
 MBD  CA4   C  CR16  0  -0.327   1.4689  -0.0327   1.1700
 MBD  CA5   C  CR16  0  -0.258   2.1756  -0.0111  -0.0217
 MBD  CA6   C  CR16  0  -0.361   1.5013  -0.0433  -1.2348
 MBD  HA1   H  HOH1  0   0.470  -1.4755  -0.2164  -2.3072
 MBD  HA2   H  HOH1  0   0.485  -2.3643  -0.3914   0.6726
 MBD  HB31  H  HCH3  0   0.254  -1.3891   0.7445   2.5354
 MBD  HB32  H  HCH3  0   0.249  -1.2884  -1.0132   2.5768
 MBD  HB33  H  HCH3  0   0.264  -0.0277  -0.0450   3.3157
 MBD  HA4   H  HCR6  0   0.246   1.9978  -0.0065   2.1145
 MBD  HA5   H  HCR6  0   0.250   3.2567   0.0292  -0.0112
 MBD  HA6   H  HCR6  0   0.260   2.0444  -0.0309  -2.1717

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
 MBD  CA1  OA1   single    1.351  0.020  1.351
 MBD  CA1  CA2   aromatic  1.400  0.020  1.400
 MBD  CA1  CA6   aromatic  1.387  0.020  1.387
 MBD  OA1  HA1   single    0.850  0.020  0.980
 MBD  CA2  OA2   single    1.358  0.020  1.358
 MBD  CA2  CA3   aromatic  1.393  0.020  1.393
 MBD  OA2  HA2   single    0.850  0.020  0.980
 MBD  CA3  CB3   single    1.502  0.020  1.502
 MBD  CA3  CA4   aromatic  1.394  0.020  1.394
 MBD  CB3  HB31  single    0.970  0.020  1.090
 MBD  CB3  HB32  single    0.970  0.020  1.090
 MBD  CB3  HB33  single    0.970  0.020  1.090
 MBD  CA4  CA5   aromatic  1.386  0.020  1.386
 MBD  CA4  HA4   single    0.930  0.020  1.080
 MBD  CA5  CA6   aromatic  1.388  0.020  1.388
 MBD  CA5  HA5   single    0.930  0.020  1.080
 MBD  CA6  HA6   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
 MBD  CA6   CA1  CA2   119.65  3.000
 MBD  CA6   CA1  OA1   119.06  3.000
 MBD  CA2   CA1  OA1   121.28  3.000
 MBD  HA1   OA1  CA1   110.22  3.000
 MBD  CA3   CA2  OA2   123.58  3.000
 MBD  CA3   CA2  CA1   120.86  3.000
 MBD  OA2   CA2  CA1   115.56  3.000
 MBD  HA2   OA2  CA2   111.50  3.000
 MBD  CA4   CA3  CB3   121.29  3.000
 MBD  CA4   CA3  CA2   118.52  3.000
 MBD  CB3   CA3  CA2   120.19  3.000
 MBD  HB33  CB3  HB32  106.92  3.000
 MBD  HB33  CB3  HB31  107.31  3.000
 MBD  HB32  CB3  HB31  107.37  3.000
 MBD  HB33  CB3  CA3   110.69  3.000
 MBD  HB32  CB3  CA3   112.20  3.000
 MBD  HB31  CB3  CA3   112.07  3.000
 MBD  HA4   CA4  CA5   120.05  3.000
 MBD  HA4   CA4  CA3   119.07  3.000
 MBD  CA5   CA4  CA3   120.89  3.000
 MBD  HA5   CA5  CA6   119.65  3.000
 MBD  HA5   CA5  CA4   120.13  3.000
 MBD  CA6   CA5  CA4   120.23  3.000
 MBD  HA6   CA6  CA5   120.80  3.000
 MBD  HA6   CA6  CA1   119.34  3.000
 MBD  CA5   CA6  CA1   119.85  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
 MBD  CONST_01  CA4   CA3  CA2  CA1    0.00   0.0  0
 MBD  CONST_02  CA4   CA5  CA6  CA1    0.00   0.0  0
 MBD  CONST_03  CA5   CA6  CA1  CA2    0.00   0.0  0
 MBD  CONST_04  CA5   CA4  CA3  CA2    0.00   0.0  0
 MBD  CONST_05  CA6   CA1  CA2  CA3    0.00   0.0  0
 MBD  CONST_06  CA6   CA5  CA4  CA3    0.00   0.0  0
 MBD  CONST_07  CB3   CA3  CA2  CA1  180.00   0.0  0
 MBD  CONST_08  CA3   CA2  CA1  OA1  180.00   0.0  0
 MBD  CONST_09  CA5   CA6  CA1  OA1  180.00   0.0  0
 MBD  CONST_10  CA6   CA1  CA2  OA2  180.00   0.0  0
 MBD  CONST_11  CA4   CA3  CA2  OA2  180.00   0.0  0
 MBD  CONST_12  CA5   CA4  CA3  CB3  180.00   0.0  0
 MBD  CONST_13  HA5   CA5  CA6  CA1  180.00   0.0  0
 MBD  CONST_14  HA6   CA6  CA1  CA2  180.00   0.0  0
 MBD  CONST_15  HA4   CA4  CA3  CA2  180.00   0.0  0
 MBD  Var_01    HB31  CB3  CA3  CA2  -58.87  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
 MBD  plan-1  CA1  0.020
 MBD  plan-1  OA1  0.020
 MBD  plan-1  CA2  0.020
 MBD  plan-1  OA2  0.020
 MBD  plan-1  CA3  0.020
 MBD  plan-1  CB3  0.020
 MBD  plan-1  CA4  0.020
 MBD  plan-1  CA5  0.020
 MBD  plan-1  CA6  0.020
 MBD  plan-1  HA4  0.020
 MBD  plan-1  HA5  0.020
 MBD  plan-1  HA6  0.020

