# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 23:54:43 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-[(carboxycarbonyl)(naphthalen-1-yl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)N(c1ccccc1C(O)=O)c2cccc3ccccc23
#
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
 794  794  '2-[(carboxycarbonyl)(naphthalen-1-yl)amino]benzoic acid'  ligand  38  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_794
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
 794  O35  O  OH1   0  -0.570   2.5787  -1.9210   1.1720
 794  C30  C  C     0   0.434   2.3155  -0.7652   0.6024
 794  O36  O  O     0  -0.392   2.8653   0.2774   0.8235
 794  C19  C  C     0   0.453   1.2744  -0.9337  -0.5013
 794  O34  O  O     0  -0.431   1.5051  -1.7035  -1.4087
 794  N18  N  NT    0  -0.635   0.1766  -0.1479  -0.4178
 794  C20  C  CR6   0   0.318  -0.7746  -0.1481  -1.4750
 794  C21  C  CR16  0  -0.262  -2.0892  -0.4752  -1.1748
 794  C22  C  CR16  0  -0.250  -3.0513  -0.4982  -2.1723
 794  C23  C  CR16  0  -0.239  -2.6969  -0.2211  -3.4837
 794  C24  C  CR16  0  -0.273  -1.3815   0.0899  -3.7892
 794  C25  C  CR6   0  -0.049  -0.4110   0.1494  -2.7914
 794  C31  C  C     0   0.497   0.9644   0.6018  -3.1345
 794  O32  O  O     0  -0.426   1.6458   1.2988  -2.4244
 794  O33  O  OH1   0  -0.583   1.3432   0.1818  -4.3312
 794  C11  C  CR6   0   0.207  -0.0852   0.6760   0.7166
 794  C12  C  CR16  0  -0.256  -0.0037   2.0346   0.5816
 794  C13  C  CR16  0  -0.268  -0.2694   2.8728   1.6781
 794  C14  C  CR16  0  -0.307  -0.5955   2.3342   2.8925
 794  C2   C  CR66  0   0.093  -0.6956   0.9348   3.0584
 794  C1   C  CR66  0   0.134  -0.4569   0.0780   1.9493
 794  C6   C  CR16  0  -0.329  -0.6086  -1.3189   2.1233
 794  C5   C  CR16  0  -0.249  -0.9588  -1.8353   3.3407
 794  C4   C  CR16  0  -0.252  -1.1728  -0.9876   4.4466
 794  C3   C  CR16  0  -0.311  -1.0483   0.3661   4.3050
 794  H35  H  HOH1  0   0.496   3.2929  -1.8272   1.8230
 794  H21  H  HCR6  0   0.276  -2.3640  -0.7187  -0.1567
 794  H22  H  HCR6  0   0.275  -4.0738  -0.7460  -1.9216
 794  H23  H  HCR6  0   0.272  -3.4397  -0.2464  -4.2689
 794  H24  H  HCR6  0   0.277  -1.1160   0.3126  -4.8133
 794  H33  H  HOH1  0   0.490   2.2159   0.5435  -4.5498
 794  H12  H  HCR6  0   0.272   0.2866   2.4593  -0.3700
 794  H13  H  HCR6  0   0.268  -0.1987   3.9451   1.5562
 794  H14  H  HCR6  0   0.264  -0.7862   2.9768   3.7431
 794  H6   H  HCR6  0   0.265  -0.4710  -1.9931   1.2881
 794  H5   H  HCR6  0   0.266  -1.0764  -2.9045   3.4558
 794  H4   H  HCR6  0   0.264  -1.4459  -1.4128   5.4031
 794  H3   H  HCR6  0   0.262  -1.2240   1.0250   5.1466

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
 794  O35  C30  single    1.315  0.020  1.315
 794  O35  H35  single    0.850  0.020  0.980
 794  C30  O36  double    1.199  0.020  1.199
 794  C30  C19  single    1.526  0.020  1.526
 794  C19  O34  double    1.212  0.020  1.212
 794  C19  N18  single    1.353  0.020  1.353
 794  N18  C20  single    1.422  0.020  1.422
 794  N18  C11  single    1.426  0.020  1.426
 794  C20  C21  aromatic  1.388  0.020  1.388
 794  C20  C25  aromatic  1.398  0.020  1.398
 794  C21  C22  aromatic  1.386  0.020  1.386
 794  C21  H21  single    0.930  0.020  1.080
 794  C22  C23  aromatic  1.386  0.020  1.386
 794  C22  H22  single    0.930  0.020  1.080
 794  C23  C24  aromatic  1.386  0.020  1.386
 794  C23  H23  single    0.930  0.020  1.080
 794  C24  C25  aromatic  1.393  0.020  1.393
 794  C24  H24  single    0.930  0.020  1.080
 794  C25  C31  single    1.488  0.020  1.488
 794  C31  O32  double    1.206  0.020  1.206
 794  C31  O33  single    1.324  0.020  1.324
 794  O33  H33  single    0.850  0.020  0.980
 794  C11  C12  aromatic  1.368  0.020  1.368
 794  C11  C1   aromatic  1.420  0.020  1.420
 794  C12  C13  aromatic  1.406  0.020  1.406
 794  C12  H12  single    0.930  0.020  1.080
 794  C13  C14  aromatic  1.368  0.020  1.368
 794  C13  H13  single    0.930  0.020  1.080
 794  C14  C2   aromatic  1.413  0.020  1.413
 794  C14  H14  single    0.930  0.020  1.080
 794  C2   C1   aromatic  1.422  0.020  1.422
 794  C2   C3   aromatic  1.415  0.020  1.415
 794  C1   C6   aromatic  1.416  0.020  1.416
 794  C6   C5   aromatic  1.368  0.020  1.368
 794  C6   H6   single    0.930  0.020  1.080
 794  C5   C4   aromatic  1.410  0.020  1.410
 794  C5   H5   single    0.930  0.020  1.080
 794  C4   C3   aromatic  1.367  0.020  1.367
 794  C4   H4   single    0.930  0.020  1.080
 794  C3   H3   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
 794  H35  O35  C30  110.65  3.000
 794  C19  C30  O36  122.81  3.000
 794  C19  C30  O35  110.65  3.000
 794  O36  C30  O35  126.33  3.000
 794  N18  C19  O34  124.72  3.000
 794  N18  C19  C30  116.41  3.000
 794  O34  C19  C30  118.79  3.000
 794  C11  N18  C20  117.94  3.000
 794  C11  N18  C19  122.25  3.000
 794  C20  N18  C19  119.80  3.000
 794  C25  C20  C21  120.02  3.000
 794  C25  C20  N18  121.75  3.000
 794  C21  C20  N18  118.22  3.000
 794  H21  C21  C22  119.80  3.000
 794  H21  C21  C20  119.81  3.000
 794  C22  C21  C20  120.39  3.000
 794  H22  C22  C23  120.45  3.000
 794  H22  C22  C21  119.55  3.000
 794  C23  C22  C21  120.00  3.000
 794  H23  C23  C24  119.82  3.000
 794  H23  C23  C22  120.44  3.000
 794  C24  C23  C22  119.74  3.000
 794  H24  C24  C25  119.90  3.000
 794  H24  C24  C23  119.22  3.000
 794  C25  C24  C23  120.86  3.000
 794  C31  C25  C24  119.46  3.000
 794  C31  C25  C20  121.49  3.000
 794  C24  C25  C20  118.96  3.000
 794  O33  C31  O32  123.64  3.000
 794  O33  C31  C25  112.12  3.000
 794  O32  C31  C25  124.21  3.000
 794  H33  O33  C31  110.06  3.000
 794  C1   C11  C12  121.32  3.000
 794  C1   C11  N18  119.70  3.000
 794  C12  C11  N18  118.96  3.000
 794  H12  C12  C13  120.19  3.000
 794  H12  C12  C11  119.53  3.000
 794  C13  C12  C11  120.27  3.000
 794  H13  C13  C14  120.40  3.000
 794  H13  C13  C12  119.41  3.000
 794  C14  C13  C12  120.19  3.000
 794  H14  C14  C2   118.89  3.000
 794  H14  C14  C13  120.37  3.000
 794  C2   C14  C13  120.74  3.000
 794  C3   C2   C1   119.14  3.000
 794  C3   C2   C14  121.28  3.000
 794  C1   C2   C14  119.57  3.000
 794  C6   C1   C2   118.73  3.000
 794  C6   C1   C11  123.39  3.000
 794  C2   C1   C11  117.87  3.000
 794  H6   C6   C5   118.96  3.000
 794  H6   C6   C1   120.41  3.000
 794  C5   C6   C1   120.61  3.000
 794  H5   C5   C4   119.63  3.000
 794  H5   C5   C6   119.71  3.000
 794  C4   C5   C6   120.66  3.000
 794  H4   C4   C3   120.26  3.000
 794  H4   C4   C5   119.71  3.000
 794  C3   C4   C5   120.03  3.000
 794  H3   C3   C4   120.48  3.000
 794  H3   C3   C2   118.72  3.000
 794  C4   C3   C2   120.80  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
 794  CONST_01  C23  C22  C21  C20    0.00   0.0  0
 794  CONST_02  C23  C24  C25  C20    0.00   0.0  0
 794  CONST_03  C24  C25  C20  C21    0.00   0.0  0
 794  CONST_04  C24  C23  C22  C21    0.00   0.0  0
 794  CONST_05  C25  C20  C21  C22    0.00   0.0  0
 794  CONST_06  C25  C24  C23  C22    0.00   0.0  0
 794  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 794  CONST_08  C14  C2   C1   C11    0.00   0.0  0
 794  CONST_09  C3   C2   C1   C11  180.00   0.0  0
 794  CONST_10  C5   C6   C1   C11  180.00   0.0  0
 794  CONST_11  C2   C1   C11  C12    0.00   0.0  0
 794  CONST_12  C6   C1   C11  C12  180.00   0.0  0
 794  CONST_13  C2   C14  C13  C12    0.00   0.0  0
 794  CONST_14  C1   C11  C12  C13    0.00   0.0  0
 794  CONST_15  C1   C2   C14  C13    0.00   0.0  0
 794  CONST_16  C3   C2   C14  C13  180.00   0.0  0
 794  CONST_17  C6   C1   C2   C14  180.00   0.0  0
 794  CONST_18  C4   C3   C2   C14  180.00   0.0  0
 794  CONST_19  C5   C6   C1   C2     0.00   0.0  0
 794  CONST_20  C5   C4   C3   C2     0.00   0.0  0
 794  CONST_21  C4   C3   C2   C1     0.00   0.0  0
 794  CONST_22  C4   C5   C6   C1     0.00   0.0  0
 794  CONST_23  C3   C2   C1   C6     0.00   0.0  0
 794  CONST_24  C3   C4   C5   C6     0.00   0.0  0
 794  CONST_25  C22  C21  C20  N18  180.00   0.0  0
 794  CONST_26  C24  C25  C20  N18  180.00   0.0  0
 794  CONST_27  C13  C12  C11  N18  180.00   0.0  0
 794  CONST_28  C2   C1   C11  N18  180.00   0.0  0
 794  CONST_29  C6   C1   C11  N18    0.00   0.0  0
 794  CONST_30  C31  C25  C20  C21  180.00   0.0  0
 794  CONST_31  C31  C25  C24  C23  180.00   0.0  0
 794  CONST_32  H22  C22  C21  C20  180.00   0.0  0
 794  CONST_33  H24  C24  C25  C20  180.00   0.0  0
 794  CONST_34  H23  C23  C22  C21  180.00   0.0  0
 794  CONST_35  H21  C21  C22  C23  180.00   0.0  0
 794  CONST_36  H13  C13  C12  C11  180.00   0.0  0
 794  CONST_37  H6   C6   C1   C11    0.00   0.0  0
 794  CONST_38  H14  C14  C13  C12  180.00   0.0  0
 794  CONST_39  H12  C12  C13  C14  180.00   0.0  0
 794  CONST_40  H3   C3   C2   C14    0.00   0.0  0
 794  CONST_41  H4   C4   C3   C2   180.00   0.0  0
 794  CONST_42  H5   C5   C6   C1   180.00   0.0  0
 794  CONST_43  C20  N18  C19  C30  180.00   0.0  0
 794  CONST_44  C11  N18  C19  C30    0.00   0.0  0
 794  CONST_45  C20  N18  C19  O34    0.00   0.0  0
 794  CONST_46  C11  N18  C19  O34  180.00   0.0  0
 794  CONST_47  H33  O33  C31  C25  180.00   0.0  0
 794  CONST_48  H35  O35  C30  O36    0.00   0.0  0
 794  Var_01    C12  C11  N18  C20  -70.32  30.0  2
 794  Var_02    C11  N18  C20  C21  -56.34  30.0  2
 794  Var_03    O32  C31  C25  C20  -34.92  30.0  2
 794  Var_04    O34  C19  C30  O35  -57.41  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
 794  plan-1  N18  0.020
 794  plan-1  C20  0.020
 794  plan-1  C21  0.020
 794  plan-1  C22  0.020
 794  plan-1  C23  0.020
 794  plan-1  C24  0.020
 794  plan-1  C25  0.020
 794  plan-1  C31  0.020
 794  plan-1  H21  0.020
 794  plan-1  H22  0.020
 794  plan-1  H23  0.020
 794  plan-1  H24  0.020
 794  plan-2  N18  0.020
 794  plan-2  C11  0.020
 794  plan-2  C12  0.020
 794  plan-2  C13  0.020
 794  plan-2  C14  0.020
 794  plan-2  C2   0.020
 794  plan-2  C1   0.020
 794  plan-2  C6   0.020
 794  plan-2  C5   0.020
 794  plan-2  C4   0.020
 794  plan-2  C3   0.020
 794  plan-2  H12  0.020
 794  plan-2  H13  0.020
 794  plan-2  H14  0.020
 794  plan-2  H6   0.020
 794  plan-2  H5   0.020
 794  plan-2  H4   0.020
 794  plan-2  H3   0.020
 794  plan-3  C30  0.020
 794  plan-3  C19  0.020
 794  plan-3  O34  0.020
 794  plan-3  N18  0.020
 794  plan-3  C20  0.020
 794  plan-3  C11  0.020
 794  plan-4  O35  0.020
 794  plan-4  C30  0.020
 794  plan-4  O36  0.020
 794  plan-4  C19  0.020
 794  plan-4  H35  0.020
 794  plan-5  C25  0.020
 794  plan-5  C31  0.020
 794  plan-5  O32  0.020
 794  plan-5  O33  0.020
 794  plan-5  H33  0.020

