# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 02:41:42 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1,2,4-trimethylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(C)c(C)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
 XBZ  XBZ  '1,2,4-trimethylbenzene   '  ligand  21  9  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XBZ
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
 XBZ  C8   C  CH3   0  -0.725   3.0790   0.4003   0.0492
 XBZ  C5   C  CR6   0   0.099   1.6207   0.0448  -0.0003
 XBZ  C4   C  CR16  0  -0.342   0.6438   1.0386   0.0650
 XBZ  C3   C  CR6   0   0.086  -0.7150   0.7480   0.0422
 XBZ  C9   C  CH3   0  -0.736  -1.7283   1.8532   0.1101
 XBZ  C6   C  CR16  0  -0.315   1.1982  -1.2744  -0.0958
 XBZ  C7   C  CR16  0  -0.283  -0.1573  -1.5819  -0.1189
 XBZ  C2   C  CR6   0   0.048  -1.1285  -0.5907  -0.0497
 XBZ  C1   C  CH3   0  -0.734  -2.5875  -0.9434  -0.0720
 XBZ  H1   H  HCH3  0   0.244   3.3653   0.7542   1.0414
 XBZ  H2   H  HCH3  0   0.241   3.7070  -0.4581  -0.1861
 XBZ  H3   H  HCH3  0   0.242   3.3221   1.1966  -0.6556
 XBZ  H4   H  HCR6  0   0.234   0.9551   2.0762   0.1353
 XBZ  H5   H  HCH3  0   0.242  -2.3694   1.8637  -0.7743
 XBZ  H6   H  HCH3  0   0.242  -2.3882   1.7420   0.9731
 XBZ  H7   H  HCH3  0   0.249  -1.2493   2.8286   0.1828
 XBZ  H8   H  HCR6  0   0.241   1.9290  -2.0728  -0.1509
 XBZ  H9   H  HCR6  0   0.240  -0.4635  -2.6190  -0.1954
 XBZ  H10  H  HCH3  0   0.240  -3.0934  -0.6217   0.8413
 XBZ  H11  H  HCH3  0   0.240  -3.1086  -0.4625  -0.9030
 XBZ  H12  H  HCH3  0   0.247  -2.7323  -2.0187  -0.1690

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
 XBZ  C8  C5   single    1.502  0.020  1.502
 XBZ  C6  C5   aromatic  1.389  0.020  1.389
 XBZ  C6  C7   aromatic  1.390  0.020  1.390
 XBZ  C5  C4   aromatic  1.395  0.020  1.395
 XBZ  C7  C2   aromatic  1.389  0.020  1.389
 XBZ  C4  C3   aromatic  1.390  0.020  1.390
 XBZ  C2  C3   aromatic  1.404  0.020  1.404
 XBZ  C2  C1   single    1.501  0.020  1.501
 XBZ  C3  C9   single    1.501  0.020  1.501
 XBZ  C8  H1   single    0.970  0.020  1.090
 XBZ  C8  H2   single    0.970  0.020  1.090
 XBZ  C8  H3   single    0.970  0.020  1.090
 XBZ  C4  H4   single    0.930  0.020  1.080
 XBZ  C9  H5   single    0.970  0.020  1.090
 XBZ  C9  H6   single    0.970  0.020  1.090
 XBZ  C9  H7   single    0.970  0.020  1.090
 XBZ  C6  H8   single    0.930  0.020  1.080
 XBZ  C7  H9   single    0.930  0.020  1.080
 XBZ  C1  H10  single    0.970  0.020  1.090
 XBZ  C1  H11  single    0.970  0.020  1.090
 XBZ  C1  H12  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
 XBZ  H3   C8  H2   107.90  3.000
 XBZ  H3   C8  H1   106.99  3.000
 XBZ  H2   C8  H1   107.49  3.000
 XBZ  H3   C8  C5   111.58  3.000
 XBZ  H2   C8  C5   111.48  3.000
 XBZ  H1   C8  C5   111.18  3.000
 XBZ  C6   C5  C4   117.84  3.000
 XBZ  C4   C5  C8   120.65  3.000
 XBZ  C6   C5  C8   121.51  3.000
 XBZ  H4   C4  C3   118.77  3.000
 XBZ  H4   C4  C5   118.89  3.000
 XBZ  C3   C4  C5   122.34  3.000
 XBZ  C2   C3  C9   120.41  3.000
 XBZ  C9   C3  C4   120.36  3.000
 XBZ  C2   C3  C4   119.23  3.000
 XBZ  H7   C9  H6   107.71  3.000
 XBZ  H7   C9  H5   107.67  3.000
 XBZ  H6   C9  H5   106.63  3.000
 XBZ  H7   C9  C3   111.44  3.000
 XBZ  H6   C9  C3   111.63  3.000
 XBZ  H5   C9  C3   111.51  3.000
 XBZ  H8   C6  C7   119.59  3.000
 XBZ  H8   C6  C5   119.88  3.000
 XBZ  C7   C6  C5   120.53  3.000
 XBZ  H9   C7  C2   119.25  3.000
 XBZ  H9   C7  C6   119.22  3.000
 XBZ  C2   C7  C6   121.53  3.000
 XBZ  C1   C2  C7   120.73  3.000
 XBZ  C1   C2  C3   120.75  3.000
 XBZ  C7   C2  C3   118.52  3.000
 XBZ  H12  C1  H11  107.66  3.000
 XBZ  H12  C1  H10  107.67  3.000
 XBZ  H11  C1  H10  106.58  3.000
 XBZ  H12  C1  C2   111.26  3.000
 XBZ  H11  C1  C2   111.81  3.000
 XBZ  H10  C1  C2   111.62  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
 XBZ  CONST_01  C2   C7  C6  C5    0.00   0.0  0
 XBZ  CONST_02  C2   C3  C4  C5    0.00   0.0  0
 XBZ  CONST_03  C7   C6  C5  C4    0.00   0.0  0
 XBZ  CONST_04  C7   C2  C3  C4    0.00   0.0  0
 XBZ  CONST_05  C6   C5  C4  C3    0.00   0.0  0
 XBZ  CONST_06  C6   C7  C2  C3    0.00   0.0  0
 XBZ  CONST_07  C7   C6  C5  C8  180.00   0.0  0
 XBZ  CONST_08  C3   C4  C5  C8  180.00   0.0  0
 XBZ  CONST_09  C9   C3  C4  C5  180.00   0.0  0
 XBZ  CONST_10  C1   C2  C3  C4  180.00   0.0  0
 XBZ  CONST_11  C7   C2  C3  C9  180.00   0.0  0
 XBZ  CONST_12  C1   C2  C7  C6  180.00   0.0  0
 XBZ  CONST_13  H9   C7  C6  C5  180.00   0.0  0
 XBZ  CONST_14  H8   C6  C5  C4  180.00   0.0  0
 XBZ  CONST_15  H4   C4  C5  C6  180.00   0.0  0
 XBZ  Var_01    H1   C8  C5  C4   70.03  30.0  2
 XBZ  Var_02    H5   C9  C3  C4  119.86  30.0  2
 XBZ  Var_03    H10  C1  C2  C3  -60.99  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
 XBZ  plan-1  C8  0.020
 XBZ  plan-1  C5  0.020
 XBZ  plan-1  C4  0.020
 XBZ  plan-1  C3  0.020
 XBZ  plan-1  C9  0.020
 XBZ  plan-1  C6  0.020
 XBZ  plan-1  C7  0.020
 XBZ  plan-1  C2  0.020
 XBZ  plan-1  C1  0.020
 XBZ  plan-1  H4  0.020
 XBZ  plan-1  H8  0.020
 XBZ  plan-1  H9  0.020

