# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:07:44 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1C(=O)c2ccc(C(O)=O)c(c2)[N+]([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
 EO8  EO8  '4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid'  ligand  30  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EO8
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
 EO8  C10   C  CR16   0  -0.250  -4.3596   0.0352  -2.0477
 EO8  C13   C  CR6    0  -0.100  -3.2783   0.2489   0.5145
 EO8  C21   C  C      0   0.416   3.7047   1.5513  -0.5930
 EO8  C01   C  CR16   0  -0.256  -0.0445   0.8380  -0.5023
 EO8  C02   C  CR16   0  -0.292   1.1716   1.4986  -0.5755
 EO8  C03   C  CR6    0  -0.083   2.3749   0.8299  -0.3846
 EO8  C04   C  CR6    0   0.220   2.2909  -0.5298  -0.1075
 EO8  C05   C  CR16   0  -0.286   1.0962  -1.2164  -0.0400
 EO8  C06   C  CR6    0   0.012  -0.0954  -0.5246  -0.2296
 EO8  C07   C  C      0   0.359  -1.3814  -1.2802  -0.1677
 EO8  C08   C  CR6    0  -0.056  -2.6483  -0.5309  -0.4522
 EO8  C09   C  CR16   0  -0.284  -3.1917  -0.6428  -1.7280
 EO8  C11   C  CR16   0  -0.249  -4.9889   0.8198  -1.0898
 EO8  C12   C  CR16   0  -0.290  -4.4488   0.9222   0.1840
 EO8  C14   C  C      0   0.418  -2.6816   0.3164   1.9045
 EO8  O15   O  O      0  -0.575  -1.6793  -0.4123   2.0787
 EO8  O16   O  OC    -1  -0.572  -3.2197   1.0633   2.7357
 EO8  O17   O  O      0  -0.403  -1.3875  -2.4925  -0.0978
 EO8  O19   O  O     -1  -0.381   3.7527  -2.2361  -0.5193
 EO8  O20   O  O      0  -0.376   4.1201  -0.9841   1.1756
 EO8  O22   O  O      0  -0.584   4.6369   0.8361  -0.9968
 EO8  O23   O  OC    -1  -0.577   3.7052   2.7722  -0.3745
 EO8  H101  H  HCR6   0   0.260  -4.7760  -0.0500  -3.0430
 EO8  H011  H  HCR6   0   0.263  -0.9577   1.3947  -0.6668
 EO8  H021  H  HCR6   0   0.268   1.1934   2.5568  -0.7978
 EO8  H051  H  HCR6   0   0.286   1.0789  -2.2760   0.1805
 EO8  H091  H  HCR6   0   0.259  -2.6995  -1.2492  -2.4787
 EO8  H111  H  HCR6   0   0.256  -5.9019   1.3465  -1.3358
 EO8  H121  H  HCR6   0   0.252  -4.9404   1.5273   0.9344
 EO8  N18   N  N      1   0.345   3.4957  -1.2961   0.1934

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
 EO8  O17  C07   double    1.214  0.020  1.214
 EO8  C01  C02   aromatic  1.386  0.020  1.386
 EO8  C01  C06   aromatic  1.391  0.020  1.391
 EO8  C07  C06   single    1.493  0.020  1.493
 EO8  C07  C08   single    1.499  0.020  1.499
 EO8  C02  C03   aromatic  1.390  0.020  1.390
 EO8  O15  C14   deloc     1.251  0.020  1.251
 EO8  C06  C05   aromatic  1.391  0.020  1.391
 EO8  C08  C09   aromatic  1.391  0.020  1.391
 EO8  C08  C13   aromatic  1.393  0.020  1.393
 EO8  C09  C10   aromatic  1.388  0.020  1.388
 EO8  C14  C13   single    1.514  0.020  1.514
 EO8  C14  O16   deloc     1.240  0.020  1.240
 EO8  O22  C21   deloc     1.242  0.020  1.242
 EO8  C13  C12   aromatic  1.390  0.020  1.390
 EO8  C03  C21   single    1.527  0.020  1.527
 EO8  C03  C04   aromatic  1.390  0.020  1.390
 EO8  C05  C04   aromatic  1.380  0.020  1.380
 EO8  C10  C11   aromatic  1.389  0.020  1.389
 EO8  C21  O23   deloc     1.240  0.020  1.240
 EO8  C12  C11   aromatic  1.387  0.020  1.387
 EO8  C04  N18   single    1.459  0.020  1.459
 EO8  N18  O19   single    1.207  0.020  1.207
 EO8  N18  O20   double    1.205  0.020  1.205
 EO8  C10  H101  single    0.930  0.020  1.080
 EO8  C01  H011  single    0.930  0.020  1.080
 EO8  C02  H021  single    0.930  0.020  1.080
 EO8  C05  H051  single    0.930  0.020  1.080
 EO8  C09  H091  single    0.930  0.020  1.080
 EO8  C11  H111  single    0.930  0.020  1.080
 EO8  C12  H121  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
 EO8  H101  C10  C11  120.29  3.000
 EO8  H101  C10  C09  119.82  3.000
 EO8  C11   C10  C09  119.89  3.000
 EO8  C14   C13  C12  121.90  3.000
 EO8  C12   C13  C08  119.15  3.000
 EO8  C14   C13  C08  118.94  3.000
 EO8  O23   C21  O22  128.58  3.000
 EO8  O23   C21  C03  116.19  3.000
 EO8  O22   C21  C03  115.20  3.000
 EO8  H011  C01  C06  120.20  3.000
 EO8  H011  C01  C02  119.16  3.000
 EO8  C06   C01  C02  120.63  3.000
 EO8  H021  C02  C03  118.79  3.000
 EO8  H021  C02  C01  119.66  3.000
 EO8  C03   C02  C01  121.55  3.000
 EO8  C04   C03  C02  116.46  3.000
 EO8  C04   C03  C21  122.81  3.000
 EO8  C02   C03  C21  120.52  3.000
 EO8  N18   C04  C05  116.33  3.000
 EO8  N18   C04  C03  120.32  3.000
 EO8  C05   C04  C03  123.29  3.000
 EO8  H051  C05  C06  120.07  3.000
 EO8  H051  C05  C04  120.73  3.000
 EO8  C06   C05  C04  119.18  3.000
 EO8  C07   C06  C05  118.72  3.000
 EO8  C05   C06  C01  118.87  3.000
 EO8  C07   C06  C01  122.39  3.000
 EO8  O17   C07  C08  120.37  3.000
 EO8  C08   C07  C06  117.85  3.000
 EO8  O17   C07  C06  120.80  3.000
 EO8  C09   C08  C07  117.64  3.000
 EO8  C09   C08  C13  120.33  3.000
 EO8  C07   C08  C13  122.03  3.000
 EO8  H091  C09  C08  120.20  3.000
 EO8  H091  C09  C10  119.75  3.000
 EO8  C08   C09  C10  120.04  3.000
 EO8  H111  C11  C12  120.08  3.000
 EO8  H111  C11  C10  120.02  3.000
 EO8  C12   C11  C10  119.90  3.000
 EO8  H121  C12  C11  120.08  3.000
 EO8  H121  C12  C13  119.24  3.000
 EO8  C11   C12  C13  120.69  3.000
 EO8  O16   C14  O15  127.22  3.000
 EO8  O16   C14  C13  118.11  3.000
 EO8  O15   C14  C13  114.68  3.000
 EO8  O20   N18  O19  124.92  3.000
 EO8  O20   N18  C04  117.38  3.000
 EO8  O19   N18  C04  117.58  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
 EO8  CONST_01  C13   C08  C09  C10     0.00   0.0  0
 EO8  CONST_02  C13   C12  C11  C10     0.00   0.0  0
 EO8  CONST_03  C04   C03  C02  C01     0.00   0.0  0
 EO8  CONST_04  C04   C05  C06  C01     0.00   0.0  0
 EO8  CONST_05  C05   C06  C01  C02     0.00   0.0  0
 EO8  CONST_06  C05   C04  C03  C02     0.00   0.0  0
 EO8  CONST_07  C06   C01  C02  C03     0.00   0.0  0
 EO8  CONST_08  C06   C05  C04  C03     0.00   0.0  0
 EO8  CONST_09  C11   C10  C09  C08     0.00   0.0  0
 EO8  CONST_10  C11   C12  C13  C08     0.00   0.0  0
 EO8  CONST_11  C12   C13  C08  C09     0.00   0.0  0
 EO8  CONST_12  C12   C11  C10  C09     0.00   0.0  0
 EO8  CONST_13  C07   C08  C09  C10   180.00   0.0  0
 EO8  CONST_14  C01   C02  C03  C21   180.00   0.0  0
 EO8  CONST_15  C05   C04  C03  C21   180.00   0.0  0
 EO8  CONST_16  C07   C06  C01  C02   180.00   0.0  0
 EO8  CONST_17  N18   C04  C03  C02   180.00   0.0  0
 EO8  CONST_18  C07   C06  C05  C04   180.00   0.0  0
 EO8  CONST_19  N18   C04  C05  C06   180.00   0.0  0
 EO8  CONST_20  C12   C13  C08  C07   180.00   0.0  0
 EO8  CONST_21  C14   C13  C08  C09   180.00   0.0  0
 EO8  CONST_22  C14   C13  C12  C11   180.00   0.0  0
 EO8  CONST_23  H121  C12  C11  C10   180.00   0.0  0
 EO8  CONST_24  H091  C09  C08  C13   180.00   0.0  0
 EO8  CONST_25  H111  C11  C12  C13   180.00   0.0  0
 EO8  CONST_26  H051  C05  C06  C01   180.00   0.0  0
 EO8  CONST_27  H011  C01  C02  C03   180.00   0.0  0
 EO8  CONST_28  H021  C02  C03  C04   180.00   0.0  0
 EO8  CONST_29  H101  C10  C09  C08   180.00   0.0  0
 EO8  Var_01    C06   C07  C08  C13   -81.35  30.0  2
 EO8  Var_02    C08   C07  C06  C01     1.80  30.0  3
 EO8  Var_03    O22   C21  C03  C02  -148.66  30.0  2
 EO8  Var_04    O15   C14  C13  C08    -3.44  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
 EO8  plan-1  C21   0.020
 EO8  plan-1  C01   0.020
 EO8  plan-1  C02   0.020
 EO8  plan-1  C03   0.020
 EO8  plan-1  C04   0.020
 EO8  plan-1  C05   0.020
 EO8  plan-1  C06   0.020
 EO8  plan-1  C07   0.020
 EO8  plan-1  H011  0.020
 EO8  plan-1  H021  0.020
 EO8  plan-1  H051  0.020
 EO8  plan-1  N18   0.020
 EO8  plan-2  C10   0.020
 EO8  plan-2  C13   0.020
 EO8  plan-2  C07   0.020
 EO8  plan-2  C08   0.020
 EO8  plan-2  C09   0.020
 EO8  plan-2  C11   0.020
 EO8  plan-2  C12   0.020
 EO8  plan-2  C14   0.020
 EO8  plan-2  H101  0.020
 EO8  plan-2  H091  0.020
 EO8  plan-2  H111  0.020
 EO8  plan-2  H121  0.020
 EO8  plan-3  C04   0.020
 EO8  plan-3  O19   0.020
 EO8  plan-3  O20   0.020
 EO8  plan-3  N18   0.020
 EO8  plan-4  C06   0.020
 EO8  plan-4  C07   0.020
 EO8  plan-4  C08   0.020
 EO8  plan-4  O17   0.020
 EO8  plan-5  C21   0.020
 EO8  plan-5  C03   0.020
 EO8  plan-5  O22   0.020
 EO8  plan-5  O23   0.020
 EO8  plan-6  C13   0.020
 EO8  plan-6  C14   0.020
 EO8  plan-6  O15   0.020
 EO8  plan-6  O16   0.020

