# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 06:35:40 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 3-(2-methylphenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2cccc(c2)C(O)=O
#
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
 TI7  TI7  '3-(2-methylphenyl)benzoic acid'  ligand  28  16  .  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_TI7
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
 TI7  C    C  C     0   0.532   3.2035  -0.8227  -0.4125
 TI7  O    O  OH1   0  -0.593   4.4282  -0.3328  -0.2843
 TI7  C1   C  CR6   0  -0.062   2.1457   0.1615  -0.0713
 TI7  C10  C  CH3   0  -0.747  -1.3444  -1.7106   1.5837
 TI7  C11  C  CR16  0  -0.289   0.0886   1.9258   0.5207
 TI7  C12  C  CR16  0  -0.226   1.4094   2.3315   0.6469
 TI7  C13  C  CR16  0  -0.274   2.4422   1.4554   0.3541
 TI7  C2   C  CR16  0  -0.307   0.8183  -0.2393  -0.1921
 TI7  C3   C  CR6   0   0.062  -0.2239   0.6321   0.1037
 TI7  C4   C  CR6   0   0.046  -1.6375   0.2168  -0.0539
 TI7  C5   C  CR16  0  -0.285  -2.4599   0.9637  -0.8971
 TI7  C6   C  CR16  0  -0.260  -3.7900   0.6241  -1.0901
 TI7  C7   C  CR16  0  -0.250  -4.3145  -0.4746  -0.4257
 TI7  C8   C  CR16  0  -0.293  -3.5057  -1.2139   0.4253
 TI7  C9   C  CR6   0   0.070  -2.1653  -0.8902   0.6279
 TI7  O1   O  O     0  -0.438   2.9786  -1.9542  -0.7707
 TI7  H11  H  HOH1  0   0.488   5.0813  -1.0111  -0.5121
 TI7  H5   H  HCH3  0   0.248  -0.6893  -2.4113   1.0629
 TI7  H6   H  HCH3  0   0.246  -0.7092  -1.0874   2.2126
 TI7  H7   H  HCH3  0   0.253  -1.9894  -2.2972   2.2364
 TI7  H8   H  HCR6  0   0.263  -0.7089   2.6193   0.7583
 TI7  H9   H  HCR6  0   0.268   1.6353   3.3358   0.9792
 TI7  H10  H  HCR6  0   0.269   3.4655   1.7868   0.4602
 TI7  H    H  HCR6  0   0.263   0.5949  -1.2397  -0.5386
 TI7  H1   H  HCR6  0   0.252  -2.0444   1.8163  -1.4208
 TI7  H2   H  HCR6  0   0.256  -4.4086   1.2114  -1.7558
 TI7  H3   H  HCR6  0   0.255  -5.3515  -0.7529  -0.5620
 TI7  H4   H  HCR6  0   0.249  -3.9262  -2.0604   0.9549

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
 TI7  C7   C8   aromatic  1.387  0.020  1.387
 TI7  C7   C6   aromatic  1.387  0.020  1.387
 TI7  C8   C9   aromatic  1.394  0.020  1.394
 TI7  C10  C9   single    1.503  0.020  1.503
 TI7  C6   C5   aromatic  1.386  0.020  1.386
 TI7  C9   C4   aromatic  1.403  0.020  1.403
 TI7  C5   C4   aromatic  1.395  0.020  1.395
 TI7  C4   C3   single    1.482  0.020  1.482
 TI7  O1   C    double    1.208  0.020  1.208
 TI7  C2   C3   aromatic  1.390  0.020  1.390
 TI7  C2   C1   aromatic  1.392  0.020  1.392
 TI7  C3   C11  aromatic  1.395  0.020  1.395
 TI7  C    C1   single    1.485  0.020  1.485
 TI7  C    O    single    1.325  0.020  1.325
 TI7  C1   C13  aromatic  1.394  0.020  1.394
 TI7  C11  C12  aromatic  1.387  0.020  1.387
 TI7  C13  C12  aromatic  1.386  0.020  1.386
 TI7  O    H11  single    0.850  0.020  0.980
 TI7  C10  H5   single    0.970  0.020  1.090
 TI7  C10  H6   single    0.970  0.020  1.090
 TI7  C10  H7   single    0.970  0.020  1.090
 TI7  C11  H8   single    0.930  0.020  1.080
 TI7  C12  H9   single    0.930  0.020  1.080
 TI7  C13  H10  single    0.930  0.020  1.080
 TI7  C2   H    single    0.930  0.020  1.080
 TI7  C5   H1   single    0.930  0.020  1.080
 TI7  C6   H2   single    0.930  0.020  1.080
 TI7  C7   H3   single    0.930  0.020  1.080
 TI7  C8   H4   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
 TI7  O1   C    C1   123.81  3.000
 TI7  C1   C    O    113.03  3.000
 TI7  O1   C    O    123.17  3.000
 TI7  H11  O    C    109.97  3.000
 TI7  C2   C1   C13  119.77  3.000
 TI7  C13  C1   C    122.27  3.000
 TI7  C2   C1   C    117.95  3.000
 TI7  H7   C10  H6   107.90  3.000
 TI7  H7   C10  H5   107.19  3.000
 TI7  H6   C10  H5   107.02  3.000
 TI7  H7   C10  C9   110.58  3.000
 TI7  H6   C10  C9   111.91  3.000
 TI7  H5   C10  C9   112.00  3.000
 TI7  H8   C11  C3   119.63  3.000
 TI7  H8   C11  C12  119.58  3.000
 TI7  C3   C11  C12  120.78  3.000
 TI7  H9   C12  C13  119.75  3.000
 TI7  H9   C12  C11  119.88  3.000
 TI7  C13  C12  C11  120.36  3.000
 TI7  H10  C13  C12  119.41  3.000
 TI7  H10  C13  C1   121.06  3.000
 TI7  C12  C13  C1   119.53  3.000
 TI7  H    C2   C3   119.53  3.000
 TI7  H    C2   C1   119.40  3.000
 TI7  C3   C2   C1   121.06  3.000
 TI7  C4   C3   C2   121.12  3.000
 TI7  C2   C3   C11  118.49  3.000
 TI7  C4   C3   C11  120.37  3.000
 TI7  C9   C4   C5   119.63  3.000
 TI7  C5   C4   C3   118.48  3.000
 TI7  C9   C4   C3   121.89  3.000
 TI7  H1   C5   C6   119.57  3.000
 TI7  H1   C5   C4   119.18  3.000
 TI7  C6   C5   C4   121.25  3.000
 TI7  H2   C6   C7   120.57  3.000
 TI7  H2   C6   C5   120.08  3.000
 TI7  C7   C6   C5   119.35  3.000
 TI7  H3   C7   C8   119.91  3.000
 TI7  H3   C7   C6   120.38  3.000
 TI7  C8   C7   C6   119.70  3.000
 TI7  H4   C8   C9   118.92  3.000
 TI7  H4   C8   C7   119.34  3.000
 TI7  C9   C8   C7   121.74  3.000
 TI7  C8   C9   C4   118.32  3.000
 TI7  C4   C9   C10  122.28  3.000
 TI7  C8   C9   C10  119.39  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
 TI7  CONST_01  C4   C3   C2   C1   180.00   0.0  0
 TI7  CONST_02  C11  C3   C2   C1     0.00   0.0  0
 TI7  CONST_03  C11  C12  C13  C1     0.00   0.0  0
 TI7  CONST_06  C4   C3   C11  C12  180.00   0.0  0
 TI7  CONST_07  C2   C3   C11  C12    0.00   0.0  0
 TI7  CONST_08  C2   C1   C13  C12    0.00   0.0  0
 TI7  CONST_09  C3   C2   C1   C13    0.00   0.0  0
 TI7  CONST_10  C3   C11  C12  C13    0.00   0.0  0
 TI7  CONST_13  C8   C9   C4   C3   180.00   0.0  0
 TI7  CONST_14  C6   C5   C4   C3   180.00   0.0  0
 TI7  CONST_15  C7   C8   C9   C4     0.00   0.0  0
 TI7  CONST_16  C7   C6   C5   C4     0.00   0.0  0
 TI7  CONST_17  C8   C7   C6   C5     0.00   0.0  0
 TI7  CONST_18  C8   C9   C4   C5     0.00   0.0  0
 TI7  CONST_19  C9   C8   C7   C6     0.00   0.0  0
 TI7  CONST_20  C9   C4   C5   C6     0.00   0.0  0
 TI7  CONST_21  C3   C2   C1   C    180.00   0.0  0
 TI7  CONST_22  C12  C13  C1   C    180.00   0.0  0
 TI7  CONST_23  C7   C8   C9   C10  180.00   0.0  0
 TI7  CONST_24  C5   C4   C9   C10  180.00   0.0  0
 TI7  CONST_25  C3   C4   C9   C10    0.00   0.0  0
 TI7  CONST_26  H9   C12  C13  C1   180.00   0.0  0
 TI7  CONST_27  H    C2   C3   C11  180.00   0.0  0
 TI7  CONST_28  H10  C13  C12  C11  180.00   0.0  0
 TI7  CONST_29  H8   C11  C12  C13  180.00   0.0  0
 TI7  CONST_30  H1   C5   C4   C3     0.00   0.0  0
 TI7  CONST_31  H4   C8   C9   C4   180.00   0.0  0
 TI7  CONST_32  H2   C6   C5   C4   180.00   0.0  0
 TI7  CONST_33  H3   C7   C6   C5   180.00   0.0  0
 TI7  CONST_34  H11  O    C    C1   180.00   0.0  0
 TI7  Var_01    C2   C1   C    O    178.95  30.0  2
 TI7  Var_02    H5   C10  C9   C4   -78.88  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
 TI7  plan-1  C    0.020
 TI7  plan-1  C1   0.020
 TI7  plan-1  C11  0.020
 TI7  plan-1  C12  0.020
 TI7  plan-1  C13  0.020
 TI7  plan-1  C2   0.020
 TI7  plan-1  C3   0.020
 TI7  plan-1  C4   0.020
 TI7  plan-1  H8   0.020
 TI7  plan-1  H9   0.020
 TI7  plan-1  H10  0.020
 TI7  plan-1  H    0.020
 TI7  plan-2  C10  0.020
 TI7  plan-2  C3   0.020
 TI7  plan-2  C4   0.020
 TI7  plan-2  C5   0.020
 TI7  plan-2  C6   0.020
 TI7  plan-2  C7   0.020
 TI7  plan-2  C8   0.020
 TI7  plan-2  C9   0.020
 TI7  plan-2  H1   0.020
 TI7  plan-2  H2   0.020
 TI7  plan-2  H3   0.020
 TI7  plan-2  H4   0.020
 TI7  plan-3  C    0.020
 TI7  plan-3  O    0.020
 TI7  plan-3  C1   0.020
 TI7  plan-3  O1   0.020
 TI7  plan-3  H11  0.020

