# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 09:20:09 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-(2-methoxycarbonylphenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccccc1c2cccc(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
 Q2R  Q2R  '3-(2-methoxycarbonylphenyl)benzoic acid'  ligand  31  19  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Q2R
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
 Q2R  C    C  C     0   0.512  -2.0566   1.2050   0.5392
 Q2R  O    O  O     0  -0.430  -1.1126   1.7369   1.0668
 Q2R  C1   C  CH3   0  -0.423  -3.2896   3.2069   0.6131
 Q2R  C10  C  CR6   0  -0.064   2.7081   0.0129  -0.1834
 Q2R  C11  C  C     0   0.532   3.9185  -0.4379   0.5479
 Q2R  C12  C  CR16  0  -0.272   2.7513   1.0247  -1.1400
 Q2R  C13  C  CR16  0  -0.229   1.5857   1.4035  -1.7889
 Q2R  C14  C  CR16  0  -0.282   0.3827   0.7877  -1.4843
 Q2R  C2   C  CR6   0  -0.074  -2.1075  -0.2387   0.1793
 Q2R  C3   C  CR16  0  -0.255  -3.2981  -0.9419   0.3549
 Q2R  C4   C  CR16  0  -0.252  -3.3444  -2.3126   0.1575
 Q2R  C5   C  CR16  0  -0.232  -2.1980  -2.9891  -0.2312
 Q2R  C6   C  CR16  0  -0.290  -1.0164  -2.2908  -0.4301
 Q2R  C7   C  CR6   0   0.101  -0.9496  -0.9143  -0.2297
 Q2R  C8   C  CR6   0   0.082   0.3249  -0.2197  -0.5227
 Q2R  C9   C  CR16  0  -0.309   1.4959  -0.6053   0.1149
 Q2R  O1   O  O2    0  -0.449  -3.1839   1.8321   0.2391
 Q2R  O2   O  OH1   0  -0.593   5.0148   0.2145   0.1894
 Q2R  O3   O  O     0  -0.438   3.9120  -1.3084   1.3857
 Q2R  H2   H  HCH3  0   0.241  -2.5368   3.8133   0.1104
 Q2R  H    H  HCH3  0   0.255  -4.2786   3.5250   0.2982
 Q2R  H1   H  HCH3  0   0.242  -3.1937   3.3339   1.6910
 Q2R  H8   H  HCR6  0   0.270   3.6806   1.5184  -1.3873
 Q2R  H9   H  HCR6  0   0.268   1.6165   2.1811  -2.5399
 Q2R  H10  H  HCR6  0   0.264  -0.5165   1.0839  -2.0111
 Q2R  H3   H  HCR6  0   0.270  -4.1915  -0.4245   0.6770
 Q2R  H4   H  HCR6  0   0.268  -4.2714  -2.8483   0.3119
 Q2R  H5   H  HCR6  0   0.269  -2.2232  -4.0591  -0.3896
 Q2R  H6   H  HCR6  0   0.264  -0.1329  -2.8183  -0.7670
 Q2R  H7   H  HCR6  0   0.265   1.4624  -1.3863   0.8635
 Q2R  H11  H  HOH1  0   0.488   5.7731  -0.1111   0.6966

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
 Q2R  C1   O1   single    1.429  0.020  1.429
 Q2R  O1   C    single    1.324  0.020  1.324
 Q2R  C3   C4   aromatic  1.386  0.020  1.386
 Q2R  C3   C2   aromatic  1.394  0.020  1.394
 Q2R  C    C2   single    1.489  0.020  1.489
 Q2R  C    O    double    1.205  0.020  1.205
 Q2R  C4   C5   aromatic  1.387  0.020  1.387
 Q2R  C2   C7   aromatic  1.402  0.020  1.402
 Q2R  O3   C11  double    1.208  0.020  1.208
 Q2R  C5   C6   aromatic  1.387  0.020  1.387
 Q2R  C11  O2   single    1.325  0.020  1.325
 Q2R  C11  C10  single    1.484  0.020  1.484
 Q2R  C7   C6   aromatic  1.393  0.020  1.393
 Q2R  C7   C8   single    1.481  0.020  1.481
 Q2R  C9   C10  aromatic  1.393  0.020  1.393
 Q2R  C9   C8   aromatic  1.388  0.020  1.388
 Q2R  C10  C12  aromatic  1.393  0.020  1.393
 Q2R  C8   C14  aromatic  1.394  0.020  1.394
 Q2R  C12  C13  aromatic  1.387  0.020  1.387
 Q2R  C14  C13  aromatic  1.385  0.020  1.385
 Q2R  C1   H2   single    0.970  0.020  1.090
 Q2R  C1   H    single    0.970  0.020  1.090
 Q2R  C1   H1   single    0.970  0.020  1.090
 Q2R  C12  H8   single    0.930  0.020  1.080
 Q2R  C13  H9   single    0.930  0.020  1.080
 Q2R  C14  H10  single    0.930  0.020  1.080
 Q2R  C3   H3   single    0.930  0.020  1.080
 Q2R  C4   H4   single    0.930  0.020  1.080
 Q2R  C5   H5   single    0.930  0.020  1.080
 Q2R  C6   H6   single    0.930  0.020  1.080
 Q2R  C9   H7   single    0.930  0.020  1.080
 Q2R  O2   H11  single    0.850  0.020  0.980

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
 Q2R  O1   C    C2   112.04  3.000
 Q2R  C2   C    O    124.10  3.000
 Q2R  O1   C    O    123.84  3.000
 Q2R  H1   C1   H    109.45  3.000
 Q2R  H1   C1   H2   109.31  3.000
 Q2R  H    C1   H2   109.42  3.000
 Q2R  H1   C1   O1   111.39  3.000
 Q2R  H    C1   O1   105.88  3.000
 Q2R  H2   C1   O1   111.33  3.000
 Q2R  C9   C10  C12  119.76  3.000
 Q2R  C12  C10  C11  122.25  3.000
 Q2R  C9   C10  C11  117.99  3.000
 Q2R  O3   C11  O2   123.14  3.000
 Q2R  O2   C11  C10  113.07  3.000
 Q2R  O3   C11  C10  123.79  3.000
 Q2R  H8   C12  C13  119.38  3.000
 Q2R  H8   C12  C10  121.03  3.000
 Q2R  C13  C12  C10  119.59  3.000
 Q2R  H9   C13  C14  119.80  3.000
 Q2R  H9   C13  C12  119.84  3.000
 Q2R  C14  C13  C12  120.36  3.000
 Q2R  H10  C14  C8   119.91  3.000
 Q2R  H10  C14  C13  119.49  3.000
 Q2R  C8   C14  C13  120.59  3.000
 Q2R  C7   C2   C3   119.95  3.000
 Q2R  C7   C2   C    120.65  3.000
 Q2R  C3   C2   C    119.20  3.000
 Q2R  H3   C3   C4   119.21  3.000
 Q2R  H3   C3   C2   120.12  3.000
 Q2R  C4   C3   C2   120.64  3.000
 Q2R  H4   C4   C5   120.46  3.000
 Q2R  H4   C4   C3   119.88  3.000
 Q2R  C5   C4   C3   119.66  3.000
 Q2R  H5   C5   C6   119.79  3.000
 Q2R  H5   C5   C4   120.28  3.000
 Q2R  C6   C5   C4   119.93  3.000
 Q2R  H6   C6   C7   119.16  3.000
 Q2R  H6   C6   C5   119.64  3.000
 Q2R  C7   C6   C5   121.19  3.000
 Q2R  C8   C7   C6   118.45  3.000
 Q2R  C8   C7   C2   122.87  3.000
 Q2R  C6   C7   C2   118.61  3.000
 Q2R  C9   C8   C7   120.33  3.000
 Q2R  C9   C8   C14  118.86  3.000
 Q2R  C7   C8   C14  120.74  3.000
 Q2R  H7   C9   C8   119.48  3.000
 Q2R  H7   C9   C10  119.69  3.000
 Q2R  C8   C9   C10  120.83  3.000
 Q2R  C1   O1   C    117.35  3.000
 Q2R  H11  O2   C11  109.91  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
 Q2R  CONST_01  C7   C8   C9   C10  180.00   0.0  0
 Q2R  CONST_02  C14  C8   C9   C10    0.00   0.0  0
 Q2R  CONST_03  C14  C13  C12  C10    0.00   0.0  0
 Q2R  CONST_04  C8   C9   C10  C12    0.00   0.0  0
 Q2R  CONST_05  C8   C14  C13  C12    0.00   0.0  0
 Q2R  CONST_06  C9   C10  C12  C13    0.00   0.0  0
 Q2R  CONST_07  C7   C8   C14  C13  180.00   0.0  0
 Q2R  CONST_08  C9   C8   C14  C13    0.00   0.0  0
 Q2R  CONST_11  C5   C4   C3   C2     0.00   0.0  0
 Q2R  CONST_12  C5   C6   C7   C2     0.00   0.0  0
 Q2R  CONST_14  C6   C5   C4   C3     0.00   0.0  0
 Q2R  CONST_15  C6   C7   C2   C3     0.00   0.0  0
 Q2R  CONST_16  C8   C7   C2   C3   180.00   0.0  0
 Q2R  CONST_17  C7   C2   C3   C4     0.00   0.0  0
 Q2R  CONST_18  C7   C6   C5   C4     0.00   0.0  0
 Q2R  CONST_19  C8   C7   C6   C5   180.00   0.0  0
 Q2R  CONST_21  C4   C3   C2   C    180.00   0.0  0
 Q2R  CONST_22  C6   C7   C2   C    180.00   0.0  0
 Q2R  CONST_23  C8   C7   C2   C      0.00   0.0  0
 Q2R  CONST_24  C8   C9   C10  C11  180.00   0.0  0
 Q2R  CONST_25  C13  C12  C10  C11  180.00   0.0  0
 Q2R  CONST_26  H9   C13  C12  C10  180.00   0.0  0
 Q2R  CONST_27  H7   C9   C10  C12  180.00   0.0  0
 Q2R  CONST_28  H10  C14  C13  C12  180.00   0.0  0
 Q2R  CONST_29  H8   C12  C13  C14  180.00   0.0  0
 Q2R  CONST_30  H4   C4   C3   C2   180.00   0.0  0
 Q2R  CONST_31  H6   C6   C7   C2   180.00   0.0  0
 Q2R  CONST_32  H5   C5   C4   C3   180.00   0.0  0
 Q2R  CONST_33  H3   C3   C4   C5   180.00   0.0  0
 Q2R  CONST_34  H11  O2   C11  C10  180.00   0.0  0
 Q2R  Var_01    C3   C2   C    O    141.16  30.0  2
 Q2R  Var_02    O3   C11  C10  C12  179.71  30.0  2
 Q2R  Var_03    C2   C    O1   C1   176.21  30.0  3
 Q2R  Var_04    H2   C1   O1   C     62.11  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
 Q2R  plan-1  C    0.020
 Q2R  plan-1  C2   0.020
 Q2R  plan-1  C3   0.020
 Q2R  plan-1  C4   0.020
 Q2R  plan-1  C5   0.020
 Q2R  plan-1  C6   0.020
 Q2R  plan-1  C7   0.020
 Q2R  plan-1  C8   0.020
 Q2R  plan-1  H3   0.020
 Q2R  plan-1  H4   0.020
 Q2R  plan-1  H5   0.020
 Q2R  plan-1  H6   0.020
 Q2R  plan-2  C10  0.020
 Q2R  plan-2  C11  0.020
 Q2R  plan-2  C12  0.020
 Q2R  plan-2  C13  0.020
 Q2R  plan-2  C14  0.020
 Q2R  plan-2  C7   0.020
 Q2R  plan-2  C8   0.020
 Q2R  plan-2  C9   0.020
 Q2R  plan-2  H8   0.020
 Q2R  plan-2  H9   0.020
 Q2R  plan-2  H10  0.020
 Q2R  plan-2  H7   0.020
 Q2R  plan-3  C10  0.020
 Q2R  plan-3  C11  0.020
 Q2R  plan-3  O2   0.020
 Q2R  plan-3  O3   0.020
 Q2R  plan-3  H11  0.020
 Q2R  plan-4  C    0.020
 Q2R  plan-4  O    0.020
 Q2R  plan-4  C2   0.020
 Q2R  plan-4  O1   0.020

