# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 08:42:54 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1
#
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
 2JQ  2JQ  '2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid'  ligand  33  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2JQ
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
 2JQ  C13  C  CR16   0  -0.286   2.4458   1.3394   1.0578
 2JQ  C15  C  CR16   0  -0.314   2.5265  -0.4377  -0.5612
 2JQ  C17  C  C      0   0.413   0.5059  -1.8251  -1.1587
 2JQ  C20  C  CT     0   1.052   4.6267   0.7859  -0.0662
 2JQ  O01  O  O      0  -0.436  -1.3981  -0.6195   1.8096
 2JQ  C02  C  C      0   0.499  -1.0146  -0.1025   0.7841
 2JQ  N03  N  NH1    0  -0.701  -1.8031   0.5182  -0.1422
 2JQ  C04  C  CR6    0   0.506  -3.1865   0.5304  -0.2625
 2JQ  C05  C  CR16   0  -0.412  -3.7270   1.1357  -1.4043
 2JQ  C06  C  CR16   0  -0.137  -5.0989   1.1631  -1.5279
 2JQ  C07  C  CR16   0  -0.366  -5.8887   0.5972  -0.5333
 2JQ  C08  C  CR6    0   0.243  -5.2592   0.0182   0.5588
 2JQ  C09  C  CH3    0  -0.715  -6.0411  -0.6263   1.6622
 2JQ  N10  N  N      0  -0.444  -3.9301  -0.0073   0.6852
 2JQ  C11  C  CR6    0  -0.088   0.4535   0.0947   0.5116
 2JQ  C12  C  CR16   0  -0.253   1.0921   1.0980   1.2304
 2JQ  C14  C  CR6    0  -0.175   3.1642   0.5652   0.1575
 2JQ  C16  C  CR6    0  -0.084   1.1721  -0.6894  -0.3913
 2JQ  O18  O  O      0  -0.571  -0.6587  -2.0937  -0.8126
 2JQ  O19  O  OC    -1  -0.577   1.1824  -2.3775  -2.0422
 2JQ  F21  F  F      0  -0.315   4.8866   1.1465  -1.3320
 2JQ  F22  F  F      0  -0.303   5.1330   1.7387   0.7218
 2JQ  F23  F  F      0  -0.314   5.3367  -0.3289   0.1617
 2JQ  H1   H  HCR6   0   0.274   2.9172   2.1287   1.6268
 2JQ  H2   H  HCR6   0   0.267   3.0750  -1.0504  -1.2655
 2JQ  H3   H  HNH1   0   0.418  -1.3117   0.9093  -0.9313
 2JQ  H4   H  HCR6   0   0.274  -3.0876   1.5677  -2.1632
 2JQ  H5   H  HCR6   0   0.272  -5.5547   1.6226  -2.3950
 2JQ  H6   H  HCR6   0   0.260  -6.9675   0.6063  -0.6071
 2JQ  H7   H  HCH3   0   0.252  -5.8751  -1.7051   1.6691
 2JQ  H8   H  HCH3   0   0.249  -5.7243  -0.2469   2.6339
 2JQ  H9   H  HCH3   0   0.242  -7.1099  -0.4509   1.5558
 2JQ  H10  H  HCR6   0   0.271   0.5331   1.7069   1.9299

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
 2JQ  F23  C20  single    1.341  0.020  1.341
 2JQ  F22  C20  single    1.336  0.020  1.336
 2JQ  C20  C14  single    1.496  0.020  1.496
 2JQ  C20  F21  single    1.341  0.020  1.341
 2JQ  O18  C17  deloc     1.244  0.020  1.244
 2JQ  C15  C14  aromatic  1.389  0.020  1.389
 2JQ  C15  C16  aromatic  1.388  0.020  1.388
 2JQ  C17  O19  deloc     1.242  0.020  1.242
 2JQ  C17  C16  single    1.524  0.020  1.524
 2JQ  C14  C13  aromatic  1.388  0.020  1.388
 2JQ  C16  C11  aromatic  1.395  0.020  1.395
 2JQ  C13  C12  aromatic  1.386  0.020  1.386
 2JQ  C11  C12  aromatic  1.390  0.020  1.390
 2JQ  C11  C02  single    1.506  0.020  1.506
 2JQ  C02  N03  single    1.366  0.020  1.366
 2JQ  C02  O01  double    1.211  0.020  1.211
 2JQ  N03  C04  single    1.389  0.020  1.389
 2JQ  C04  N10  aromatic  1.319  0.020  1.319
 2JQ  C04  C05  aromatic  1.401  0.020  1.401
 2JQ  N10  C08  aromatic  1.335  0.020  1.335
 2JQ  C05  C06  aromatic  1.378  0.020  1.378
 2JQ  C08  C09  single    1.498  0.020  1.498
 2JQ  C08  C07  aromatic  1.387  0.020  1.387
 2JQ  C06  C07  aromatic  1.390  0.020  1.390
 2JQ  C13  H1   single    0.930  0.020  1.080
 2JQ  C15  H2   single    0.930  0.020  1.080
 2JQ  N03  H3   single    0.860  0.020  1.020
 2JQ  C05  H4   single    0.930  0.020  1.080
 2JQ  C06  H5   single    0.930  0.020  1.080
 2JQ  C07  H6   single    0.930  0.020  1.080
 2JQ  C09  H7   single    0.970  0.020  1.090
 2JQ  C09  H8   single    0.970  0.020  1.090
 2JQ  C09  H9   single    0.970  0.020  1.090
 2JQ  C12  H10  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
 2JQ  H1   C13  C14  121.53  3.000
 2JQ  H1   C13  C12  119.17  3.000
 2JQ  C14  C13  C12  119.29  3.000
 2JQ  H2   C15  C16  118.12  3.000
 2JQ  H2   C15  C14  120.84  3.000
 2JQ  C16  C15  C14  121.04  3.000
 2JQ  O19  C17  O18  127.70  3.000
 2JQ  O19  C17  C16  116.84  3.000
 2JQ  O18  C17  C16  115.46  3.000
 2JQ  F23  C20  F22  106.97  3.000
 2JQ  F22  C20  F21  106.95  3.000
 2JQ  F23  C20  F21  106.33  3.000
 2JQ  F21  C20  C14  111.72  3.000
 2JQ  F22  C20  C14  112.80  3.000
 2JQ  F23  C20  C14  111.68  3.000
 2JQ  C11  C02  N03  112.37  3.000
 2JQ  N03  C02  O01  125.85  3.000
 2JQ  C11  C02  O01  121.19  3.000
 2JQ  H3   N03  C04  114.48  3.000
 2JQ  H3   N03  C02  115.19  3.000
 2JQ  C04  N03  C02  129.63  3.000
 2JQ  N10  C04  C05  122.97  3.000
 2JQ  C05  C04  N03  117.31  3.000
 2JQ  N10  C04  N03  119.72  3.000
 2JQ  H4   C05  C06  121.16  3.000
 2JQ  H4   C05  C04  121.07  3.000
 2JQ  C06  C05  C04  117.77  3.000
 2JQ  H5   C06  C07  120.46  3.000
 2JQ  H5   C06  C05  119.99  3.000
 2JQ  C07  C06  C05  119.56  3.000
 2JQ  H6   C07  C08  120.66  3.000
 2JQ  H6   C07  C06  120.96  3.000
 2JQ  C08  C07  C06  118.38  3.000
 2JQ  N10  C08  C09  116.20  3.000
 2JQ  C09  C08  C07  121.51  3.000
 2JQ  N10  C08  C07  122.29  3.000
 2JQ  H9   C09  H8   108.45  3.000
 2JQ  H9   C09  H7   108.01  3.000
 2JQ  H8   C09  H7   107.11  3.000
 2JQ  H9   C09  C08  111.79  3.000
 2JQ  H8   C09  C08  110.80  3.000
 2JQ  H7   C09  C08  110.52  3.000
 2JQ  C08  N10  C04  119.03  3.000
 2JQ  C16  C11  C12  120.25  3.000
 2JQ  C12  C11  C02  116.67  3.000
 2JQ  C16  C11  C02  123.06  3.000
 2JQ  H10  C12  C11  120.19  3.000
 2JQ  H10  C12  C13  119.13  3.000
 2JQ  C11  C12  C13  120.68  3.000
 2JQ  C20  C14  C15  118.56  3.000
 2JQ  C15  C14  C13  120.06  3.000
 2JQ  C20  C14  C13  121.38  3.000
 2JQ  C11  C16  C17  121.31  3.000
 2JQ  C11  C16  C15  118.68  3.000
 2JQ  C17  C16  C15  120.00  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
 2JQ  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 2JQ  CONST_02  C16  C11  C12  C13    0.00   0.0  0
 2JQ  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 2JQ  CONST_04  C12  C11  C16  C15    0.00   0.0  0
 2JQ  CONST_05  C07  C08  N10  C04    0.00   0.0  0
 2JQ  CONST_06  C07  C06  C05  C04    0.00   0.0  0
 2JQ  CONST_07  C08  N10  C04  C05    0.00   0.0  0
 2JQ  CONST_08  C08  C07  C06  C05    0.00   0.0  0
 2JQ  CONST_09  N10  C04  C05  C06    0.00   0.0  0
 2JQ  CONST_10  N10  C08  C07  C06    0.00   0.0  0
 2JQ  CONST_11  C14  C15  C16  C11    0.00   0.0  0
 2JQ  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 2JQ  CONST_13  C02  C11  C12  C13  180.00   0.0  0
 2JQ  CONST_14  C02  C11  C16  C15  180.00   0.0  0
 2JQ  CONST_15  C14  C15  C16  C17  180.00   0.0  0
 2JQ  CONST_16  C12  C11  C16  C17  180.00   0.0  0
 2JQ  CONST_17  C16  C15  C14  C20  180.00   0.0  0
 2JQ  CONST_18  C12  C13  C14  C20  180.00   0.0  0
 2JQ  CONST_19  C08  N10  C04  N03  180.00   0.0  0
 2JQ  CONST_20  C06  C05  C04  N03  180.00   0.0  0
 2JQ  CONST_21  C09  C08  N10  C04  180.00   0.0  0
 2JQ  CONST_22  C09  C08  C07  C06  180.00   0.0  0
 2JQ  CONST_23  H2   C15  C14  C13  180.00   0.0  0
 2JQ  CONST_24  H1   C13  C14  C15  180.00   0.0  0
 2JQ  CONST_25  H5   C06  C05  C04  180.00   0.0  0
 2JQ  CONST_26  H6   C07  C06  C05  180.00   0.0  0
 2JQ  CONST_27  H4   C05  C06  C07  180.00   0.0  0
 2JQ  CONST_28  H10  C12  C13  C14  180.00   0.0  0
 2JQ  CONST_29  C11  C02  N03  C04  180.00   0.0  0
 2JQ  CONST_30  N10  C04  N03  C02    0.00   0.0  0
 2JQ  CONST_31  C05  C04  N03  C02  180.00   0.0  0
 2JQ  CONST_32  H3   N03  C04  C05    0.00   0.0  0
 2JQ  CONST_33  C04  N03  C02  O01    0.00   0.0  0
 2JQ  Var_01    F23  C20  C14  C13  123.26  30.0  3
 2JQ  Var_02    O18  C17  C16  C15  170.66  30.0  2
 2JQ  Var_03    C16  C11  C02  O01  105.26  30.0  3
 2JQ  Var_04    H7   C09  C08  C07  112.32  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
 2JQ  plan-1  C13  0.020
 2JQ  plan-1  C15  0.020
 2JQ  plan-1  C17  0.020
 2JQ  plan-1  C20  0.020
 2JQ  plan-1  C02  0.020
 2JQ  plan-1  C11  0.020
 2JQ  plan-1  C12  0.020
 2JQ  plan-1  C14  0.020
 2JQ  plan-1  C16  0.020
 2JQ  plan-1  H1   0.020
 2JQ  plan-1  H2   0.020
 2JQ  plan-1  H10  0.020
 2JQ  plan-2  N03  0.020
 2JQ  plan-2  C04  0.020
 2JQ  plan-2  C05  0.020
 2JQ  plan-2  C06  0.020
 2JQ  plan-2  C07  0.020
 2JQ  plan-2  C08  0.020
 2JQ  plan-2  C09  0.020
 2JQ  plan-2  N10  0.020
 2JQ  plan-2  H4   0.020
 2JQ  plan-2  H5   0.020
 2JQ  plan-2  H6   0.020
 2JQ  plan-3  O01  0.020
 2JQ  plan-3  C02  0.020
 2JQ  plan-3  N03  0.020
 2JQ  plan-3  C04  0.020
 2JQ  plan-3  C11  0.020
 2JQ  plan-3  H3   0.020
 2JQ  plan-4  C17  0.020
 2JQ  plan-4  C16  0.020
 2JQ  plan-4  O18  0.020
 2JQ  plan-4  O19  0.020

