# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:11:42 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  36  25  .  2022-03-10  2022-03-10
;
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  OC    -1  -0.592   2.4968  -2.0641   1.2788
 794  C30  C  C      0   0.317   2.3248  -1.0010   0.6608
 794  O36  O  O      0  -0.563   2.9028   0.0859   0.7936
 794  C19  C  C      0   0.402   1.2994  -1.0804  -0.4823
 794  O34  O  O      0  -0.498   1.4724  -1.8430  -1.4199
 794  N18  N  NT     0  -0.628   0.2010  -0.2781  -0.4012
 794  C20  C  CR6    0   0.277  -0.7399  -0.2354  -1.4676
 794  C21  C  CR16   0  -0.275  -2.0633  -0.5560  -1.1781
 794  C22  C  CR16   0  -0.273  -3.0312  -0.5335  -2.1700
 794  C23  C  CR16   0  -0.251  -2.6665  -0.2255  -3.4732
 794  C24  C  CR16   0  -0.307  -1.3416   0.0649  -3.7624
 794  C25  C  CR6    0  -0.062  -0.3621   0.0960  -2.7710
 794  C31  C  C      0   0.374   1.0434   0.5301  -3.1609
 794  O32  O  O      0  -0.574   1.6238   1.3087  -2.3842
 794  O33  O  OC    -1  -0.600   1.4644   0.1028  -4.2523
 794  C11  C  CR6    0   0.243  -0.0272   0.5886   0.7005
 794  C12  C  CR16   0  -0.265   0.1117   1.9387   0.5245
 794  C13  C  CR16   0  -0.269  -0.1585   2.8277   1.5788
 794  C14  C  CR16   0  -0.321  -0.5555   2.3532   2.7995
 794  C2   C  CR6    0   0.091  -0.7168   0.9659   3.0113
 794  C1   C  CR6    0   0.114  -0.4618   0.0599   1.9450
 794  C6   C  C1     0  -0.300  -0.6658  -1.3236   2.1668
 794  C5   C  C1     0  -0.263  -1.0981  -1.7810   3.3809
 794  C4   C  C1     0  -0.257  -1.3369  -0.8839   4.4431
 794  C3   C  C1     0  -0.318  -1.1506   0.4575   4.2597
 794  H21  H  HCR6   0   0.255  -2.3384  -0.8281  -0.1663
 794  H22  H  HCR6   0   0.253  -4.0585  -0.7705  -1.9260
 794  H23  H  HCR6   0   0.249  -3.4084  -0.2177  -4.2612
 794  H24  H  HCR6   0   0.247  -1.0564   0.2926  -4.7813
 794  H12  H  HCR6   0   0.266   0.4547   2.3001  -0.4355
 794  H13  H  HCR6   0   0.256  -0.0395   3.8918   1.4209
 794  H14  H  HCR6   0   0.252  -0.7563   3.0363   3.6160
 794  H6   H  H      0   0.253  -0.4939  -2.0282   1.3651
 794  H5   H  H      0   0.257  -1.2572  -2.8407   3.5317
 794  H4   H  H      0   0.256  -1.6740  -1.2620   5.3992
 794  H3   H  H      0   0.253  -1.3392   1.1531   5.0688

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  deloc     1.242  0.020  1.242
 794  C30  O36  deloc     1.238  0.020  1.238
 794  C30  C19  single    1.538  0.020  1.538
 794  C19  O34  double    1.221  0.020  1.221
 794  C19  N18  single    1.363  0.020  1.363
 794  N18  C20  single    1.423  0.020  1.423
 794  N18  C11  single    1.420  0.020  1.420
 794  C20  C21  aromatic  1.392  0.020  1.392
 794  C20  C25  aromatic  1.397  0.020  1.397
 794  C21  C22  aromatic  1.386  0.020  1.386
 794  C21  H21  single    0.930  0.020  1.080
 794  C22  C23  aromatic  1.388  0.020  1.388
 794  C22  H22  single    0.930  0.020  1.080
 794  C23  C24  aromatic  1.387  0.020  1.387
 794  C23  H23  single    0.930  0.020  1.080
 794  C24  C25  aromatic  1.394  0.020  1.394
 794  C24  H24  single    0.930  0.020  1.080
 794  C25  C31  single    1.522  0.020  1.522
 794  C31  O32  deloc     1.243  0.020  1.243
 794  C31  O33  deloc     1.245  0.020  1.245
 794  C11  C12  aromatic  1.369  0.020  1.369
 794  C11  C1   aromatic  1.420  0.020  1.420
 794  C12  C13  aromatic  1.405  0.020  1.405
 794  C12  H12  single    0.930  0.020  1.080
 794  C13  C14  aromatic  1.369  0.020  1.369
 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  1.416  0.020  1.416
 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  1.411  0.020  1.411
 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  C19  C30  O36  115.87  3.000
 794  C19  C30  O35  114.72  3.000
 794  O36  C30  O35  129.31  3.000
 794  N18  C19  O34  121.85  3.000
 794  N18  C19  C30  117.58  3.000
 794  O34  C19  C30  120.57  3.000
 794  C11  N18  C20  117.19  3.000
 794  C11  N18  C19  122.34  3.000
 794  C20  N18  C19  120.41  3.000
 794  C25  C20  C21  120.38  3.000
 794  C25  C20  N18  121.84  3.000
 794  C21  C20  N18  117.77  3.000
 794  H21  C21  C22  119.68  3.000
 794  H21  C21  C20  119.57  3.000
 794  C22  C21  C20  120.75  3.000
 794  H22  C22  C23  120.65  3.000
 794  H22  C22  C21  119.86  3.000
 794  C23  C22  C21  119.47  3.000
 794  H23  C23  C24  120.10  3.000
 794  H23  C23  C22  120.33  3.000
 794  C24  C23  C22  119.56  3.000
 794  H24  C24  C25  118.66  3.000
 794  H24  C24  C23  119.48  3.000
 794  C25  C24  C23  121.85  3.000
 794  C31  C25  C24  118.24  3.000
 794  C31  C25  C20  123.81  3.000
 794  C24  C25  C20  117.92  3.000
 794  O33  C31  O32  127.19  3.000
 794  O33  C31  C25  116.03  3.000
 794  O32  C31  C25  116.72  3.000
 794  C1   C11  C12  120.73  3.000
 794  C1   C11  N18  120.12  3.000
 794  C12  C11  N18  119.07  3.000
 794  H12  C12  C13  121.03  3.000
 794  H12  C12  C11  118.42  3.000
 794  C13  C12  C11  120.54  3.000
 794  H13  C13  C14  120.19  3.000
 794  H13  C13  C12  119.43  3.000
 794  C14  C13  C12  120.37  3.000
 794  H14  C14  C2   119.02  3.000
 794  H14  C14  C13  120.49  3.000
 794  C2   C14  C13  120.48  3.000
 794  C3   C2   C1   119.16  3.000
 794  C3   C2   C14  121.31  3.000
 794  C1   C2   C14  119.52  3.000
 794  C6   C1   C2   118.63  3.000
 794  C6   C1   C11  123.03  3.000
 794  C2   C1   C11  118.34  3.000
 794  H6   C6   C5   119.38  3.000
 794  H6   C6   C1   119.85  3.000
 794  C5   C6   C1   120.76  3.000
 794  H5   C5   C4   119.54  3.000
 794  H5   C5   C6   119.85  3.000
 794  C4   C5   C6   120.62  3.000
 794  H4   C4   C3   120.26  3.000
 794  H4   C4   C5   119.73  3.000
 794  C3   C4   C5   120.01  3.000
 794  H3   C3   C4   120.41  3.000
 794  H3   C3   C2   118.76  3.000
 794  C4   C3   C2   120.83  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  Var_01    C12  C11  N18  C20  -68.82  30.0  2
 794  Var_02    C11  N18  C20  C21  -60.61  30.0  2
 794  Var_03    O32  C31  C25  C20  -41.22  30.0  2
 794  Var_04    O34  C19  C30  O35  -60.51  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-5  C25  0.020
 794  plan-5  C31  0.020
 794  plan-5  O32  0.020
 794  plan-5  O33  0.020

