# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 07:56:44 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-(4-aminocarbonylphenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1)c2cccc(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
 TVZ  TVZ  '3-(4-aminocarbonylphenyl)benzoic acid'  ligand  29  18  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TVZ
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
 TVZ  N    N  NH2   0  -0.812   5.2001  -1.6653  -0.0321
 TVZ  O    O  OH1   0  -0.593  -5.3881  -0.7648  -0.3067
 TVZ  C1   C  CR6   0  -0.061  -3.1757  -0.0163  -0.1039
 TVZ  C10  C  CR16  0  -0.295   1.0653  -0.7970   0.5287
 TVZ  C11  C  CR16  0  -0.298  -1.3305   2.0057   0.3453
 TVZ  C12  C  CR16  0  -0.225  -2.6875   2.2837   0.3833
 TVZ  C13  C  CR16  0  -0.272  -3.6161   1.2791   0.1602
 TVZ  C2   C  CR16  0  -0.326  -1.8119  -0.2899  -0.1406
 TVZ  C3   C  CR6   0   0.112  -0.8732   0.7129   0.0827
 TVZ  C4   C  CR6   0   0.091   0.5716   0.4147   0.0453
 TVZ  C5   C  CR16  0  -0.298   1.4813   1.3411  -0.4672
 TVZ  C6   C  CR16  0  -0.251   2.8372   1.0677  -0.4898
 TVZ  C7   C  CR6   0  -0.050   3.3240  -0.1496  -0.0206
 TVZ  C8   C  C     0   0.487   4.8005  -0.3850  -0.0558
 TVZ  C9   C  CR16  0  -0.266   2.4211  -1.0770   0.4940
 TVZ  O1   O  O     0  -0.480   5.5850   0.5533  -0.0970
 TVZ  O2   O  O     0  -0.437  -3.7673  -2.2670  -0.5975
 TVZ  H3   H  HNH2  0   0.413   4.5647  -2.4344  -0.1538
 TVZ  H4   H  HNH2  0   0.406   6.1837  -1.8778  -0.0754
 TVZ  H10  H  HOH1  0   0.489  -5.9636  -1.5239  -0.4831
 TVZ  H6   H  HCR6  0   0.264   0.3911  -1.5239   0.9637
 TVZ  H7   H  HCR6  0   0.268  -0.6213   2.7998   0.5416
 TVZ  H8   H  HCR6  0   0.270  -3.0235   3.2894   0.5966
 TVZ  H9   H  HCR6  0   0.272  -4.6707   1.5133   0.1969
 TVZ  H    H  HCR6  0   0.267  -1.4799  -1.2948  -0.3672
 TVZ  H1   H  HCR6  0   0.262   1.1291   2.2819  -0.8707
 TVZ  H2   H  HCR6  0   0.264   3.5213   1.8031  -0.8914
 TVZ  H5   H  HCR6  0   0.263   2.7606  -2.0184   0.9066
 TVZ  C    C  C     0   0.536  -4.1176  -1.1355  -0.3614

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
 TVZ  C12  C13  aromatic  1.386  0.020  1.386
 TVZ  C12  C11  aromatic  1.386  0.020  1.386
 TVZ  C13  C1   aromatic  1.394  0.020  1.394
 TVZ  C11  C3   aromatic  1.396  0.020  1.396
 TVZ  O2   C    double    1.208  0.020  1.208
 TVZ  C1   C    single    1.485  0.020  1.485
 TVZ  C1   C2   aromatic  1.391  0.020  1.391
 TVZ  C    O    single    1.325  0.020  1.325
 TVZ  C3   C2   aromatic  1.392  0.020  1.392
 TVZ  C3   C4   single    1.476  0.020  1.476
 TVZ  C4   C5   aromatic  1.396  0.020  1.396
 TVZ  C4   C10  aromatic  1.395  0.020  1.395
 TVZ  C5   C6   aromatic  1.383  0.020  1.383
 TVZ  C10  C9   aromatic  1.385  0.020  1.385
 TVZ  C6   C7   aromatic  1.392  0.020  1.392
 TVZ  C9   C7   aromatic  1.393  0.020  1.393
 TVZ  C7   C8   single    1.496  0.020  1.496
 TVZ  C8   N    single    1.341  0.020  1.341
 TVZ  C8   O1   double    1.224  0.020  1.224
 TVZ  N    H3   single    0.860  0.020  1.020
 TVZ  N    H4   single    0.860  0.020  1.020
 TVZ  O    H10  single    0.850  0.020  0.980
 TVZ  C10  H6   single    0.930  0.020  1.080
 TVZ  C11  H7   single    0.930  0.020  1.080
 TVZ  C12  H8   single    0.930  0.020  1.080
 TVZ  C13  H9   single    0.930  0.020  1.080
 TVZ  C2   H    single    0.930  0.020  1.080
 TVZ  C5   H1   single    0.930  0.020  1.080
 TVZ  C6   H2   single    0.930  0.020  1.080
 TVZ  C9   H5   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
 TVZ  H4   N    H3   116.80  3.000
 TVZ  H4   N    C8   119.44  3.000
 TVZ  H3   N    C8   122.68  3.000
 TVZ  H10  O    C    110.05  3.000
 TVZ  C2   C1   C13  119.84  3.000
 TVZ  C2   C1   C    117.96  3.000
 TVZ  C13  C1   C    122.21  3.000
 TVZ  H6   C10  C9   118.94  3.000
 TVZ  H6   C10  C4   120.14  3.000
 TVZ  C9   C10  C4   120.90  3.000
 TVZ  H7   C11  C3   119.92  3.000
 TVZ  H7   C11  C12  119.30  3.000
 TVZ  C3   C11  C12  120.77  3.000
 TVZ  H8   C12  C13  119.84  3.000
 TVZ  H8   C12  C11  119.75  3.000
 TVZ  C13  C12  C11  120.41  3.000
 TVZ  H9   C13  C12  119.42  3.000
 TVZ  H9   C13  C1   121.08  3.000
 TVZ  C12  C13  C1   119.51  3.000
 TVZ  H    C2   C3   119.72  3.000
 TVZ  H    C2   C1   119.26  3.000
 TVZ  C3   C2   C1   121.01  3.000
 TVZ  C4   C3   C2   120.71  3.000
 TVZ  C4   C3   C11  120.83  3.000
 TVZ  C2   C3   C11  118.46  3.000
 TVZ  C5   C4   C3   120.88  3.000
 TVZ  C5   C4   C10  118.24  3.000
 TVZ  C3   C4   C10  120.88  3.000
 TVZ  H1   C5   C6   118.98  3.000
 TVZ  H1   C5   C4   120.11  3.000
 TVZ  C6   C5   C4   120.90  3.000
 TVZ  H2   C6   C7   119.89  3.000
 TVZ  H2   C6   C5   119.45  3.000
 TVZ  C7   C6   C5   120.66  3.000
 TVZ  C9   C7   C8   122.94  3.000
 TVZ  C8   C7   C6   118.35  3.000
 TVZ  C9   C7   C6   118.68  3.000
 TVZ  O1   C8   C7   120.86  3.000
 TVZ  O1   C8   N    122.78  3.000
 TVZ  C7   C8   N    116.36  3.000
 TVZ  H5   C9   C7   121.10  3.000
 TVZ  H5   C9   C10  118.26  3.000
 TVZ  C7   C9   C10  120.61  3.000
 TVZ  O2   C    C1   123.77  3.000
 TVZ  C1   C    O    112.96  3.000
 TVZ  O2   C    O    123.26  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
 TVZ  CONST_01  C11  C12  C13  C1      0.00   0.0  0
 TVZ  CONST_02  C11  C3   C2   C1      0.00   0.0  0
 TVZ  CONST_03  C4   C3   C2   C1    180.00   0.0  0
 TVZ  CONST_06  C6   C5   C4   C10     0.00   0.0  0
 TVZ  CONST_07  C6   C7   C9   C10     0.00   0.0  0
 TVZ  CONST_09  C2   C1   C13  C12     0.00   0.0  0
 TVZ  CONST_10  C2   C3   C11  C12     0.00   0.0  0
 TVZ  CONST_11  C4   C3   C11  C12   180.00   0.0  0
 TVZ  CONST_12  C3   C11  C12  C13     0.00   0.0  0
 TVZ  CONST_13  C3   C2   C1   C13     0.00   0.0  0
 TVZ  CONST_15  C6   C5   C4   C3    180.00   0.0  0
 TVZ  CONST_16  C9   C10  C4   C3    180.00   0.0  0
 TVZ  CONST_17  C7   C6   C5   C4      0.00   0.0  0
 TVZ  CONST_18  C7   C9   C10  C4      0.00   0.0  0
 TVZ  CONST_19  C9   C10  C4   C5      0.00   0.0  0
 TVZ  CONST_20  C9   C7   C6   C5      0.00   0.0  0
 TVZ  CONST_21  C12  C13  C1   C     180.00   0.0  0
 TVZ  CONST_22  C3   C2   C1   C     180.00   0.0  0
 TVZ  CONST_23  C8   C7   C9   C10   180.00   0.0  0
 TVZ  CONST_24  C8   C7   C6   C5    180.00   0.0  0
 TVZ  CONST_25  H8   C12  C13  C1    180.00   0.0  0
 TVZ  CONST_26  H1   C5   C4   C10   180.00   0.0  0
 TVZ  CONST_27  H9   C13  C12  C11   180.00   0.0  0
 TVZ  CONST_28  H    C2   C3   C11   180.00   0.0  0
 TVZ  CONST_29  H7   C11  C12  C13   180.00   0.0  0
 TVZ  CONST_30  H6   C10  C4   C3      0.00   0.0  0
 TVZ  CONST_31  H2   C6   C5   C4    180.00   0.0  0
 TVZ  CONST_32  H5   C9   C10  C4    180.00   0.0  0
 TVZ  CONST_33  H3   N    C8   C7      0.00   0.0  0
 TVZ  CONST_34  H4   N    C8   C7    180.00   0.0  0
 TVZ  CONST_35  H10  O    C    C1    180.00   0.0  0
 TVZ  Var_01    C6   C7   C8   N    -158.49  30.0  2
 TVZ  Var_02    C13  C1   C    O      -0.21  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
 TVZ  plan-1  C1   0.020
 TVZ  plan-1  C11  0.020
 TVZ  plan-1  C12  0.020
 TVZ  plan-1  C13  0.020
 TVZ  plan-1  C2   0.020
 TVZ  plan-1  C3   0.020
 TVZ  plan-1  C4   0.020
 TVZ  plan-1  H7   0.020
 TVZ  plan-1  H8   0.020
 TVZ  plan-1  H9   0.020
 TVZ  plan-1  H    0.020
 TVZ  plan-1  C    0.020
 TVZ  plan-2  C10  0.020
 TVZ  plan-2  C3   0.020
 TVZ  plan-2  C4   0.020
 TVZ  plan-2  C5   0.020
 TVZ  plan-2  C6   0.020
 TVZ  plan-2  C7   0.020
 TVZ  plan-2  C8   0.020
 TVZ  plan-2  C9   0.020
 TVZ  plan-2  H6   0.020
 TVZ  plan-2  H1   0.020
 TVZ  plan-2  H2   0.020
 TVZ  plan-2  H5   0.020
 TVZ  plan-3  N    0.020
 TVZ  plan-3  C7   0.020
 TVZ  plan-3  C8   0.020
 TVZ  plan-3  O1   0.020
 TVZ  plan-3  H3   0.020
 TVZ  plan-3  H4   0.020
 TVZ  plan-4  O    0.020
 TVZ  plan-4  C1   0.020
 TVZ  plan-4  O2   0.020
 TVZ  plan-4  H10  0.020
 TVZ  plan-4  C    0.020

