# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:42:57 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-(3-acetamidophenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc(c1)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
 AV7  AV7  '3-(3-acetamidophenyl)benzoic acid'  ligand  31  19  .  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_AV7
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
 AV7  C10  C  CR16   0  -0.231  -1.5518   2.2699   0.7383
 AV7  C13  C  CR16   0  -0.230   2.4344  -2.3494   0.6728
 AV7  C11  C  CR16   0  -0.330  -0.3178   1.6459   0.6759
 AV7  C12  C  CR16   0  -0.320   1.2030  -1.7142   0.7395
 AV7  N    N  NH1    0  -0.741  -3.7800  -0.5742  -0.1161
 AV7  O    O  O      0  -0.592   4.4332   1.5302  -1.2632
 AV7  C1   C  CR6    0  -0.080   3.4220  -0.3787  -0.3078
 AV7  C14  C  CR16   0  -0.303   3.5376  -1.6879   0.1521
 AV7  C2   C  CR16   0  -0.359   2.1825   0.2474  -0.2327
 AV7  C3   C  CR6    0   0.105   1.0624  -0.4023   0.2850
 AV7  C4   C  CR6    0   0.110  -0.2420   0.2896   0.3540
 AV7  C5   C  CR16   0  -0.426  -1.4211  -0.4012   0.0973
 AV7  C6   C  CR6    0   0.402  -2.6671   0.2260   0.1596
 AV7  C7   C  C      0   0.516  -5.0892  -0.2278  -0.2215
 AV7  C8   C  CH3    0  -0.784  -6.0087  -1.3752  -0.5560
 AV7  C9   C  CR16   0  -0.329  -2.7307   1.5812   0.4860
 AV7  O1   O  O      0  -0.474  -5.5084   0.9059  -0.0656
 AV7  O2   O  OC    -1  -0.593   5.6957  -0.2766  -0.9368
 AV7  H8   H  HCR6   0   0.259  -1.6072   3.3195   0.9969
 AV7  H11  H  HCR6   0   0.251   2.5345  -3.3638   1.0378
 AV7  H9   H  HCR6   0   0.253   0.5817   2.2047   0.8991
 AV7  H10  H  HCR6   0   0.251   0.3552  -2.2347   1.1681
 AV7  H3   H  HNH1   0   0.415  -3.5685  -1.5456  -0.2846
 AV7  H12  H  HCR6   0   0.245   4.4957  -2.1884   0.1055
 AV7  H1   H  HCR6   0   0.241   2.0898   1.2599  -0.6049
 AV7  H2   H  HCR6   0   0.266  -1.3735  -1.4494  -0.1768
 AV7  H5   H  HCH3   0   0.254  -5.5050  -2.3364  -0.6368
 AV7  H4   H  HCH3   0   0.272  -6.7804  -1.4528   0.2094
 AV7  H6   H  HCH3   0   0.273  -6.5090  -1.1687  -1.5022
 AV7  H7   H  HCR6   0   0.280  -3.6736   2.0975   0.5498
 AV7  C    C  C      0   0.399   4.6248   0.3575  -0.8886

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
 AV7  C13  C14  aromatic  1.388  0.020  1.388
 AV7  C13  C12  aromatic  1.387  0.020  1.387
 AV7  C14  C1   aromatic  1.392  0.020  1.392
 AV7  O    C    deloc     1.246  0.020  1.246
 AV7  C12  C3   aromatic  1.396  0.020  1.396
 AV7  C1   C    single    1.525  0.020  1.525
 AV7  C1   C2   aromatic  1.391  0.020  1.391
 AV7  C    O2   deloc     1.245  0.020  1.245
 AV7  C3   C2   aromatic  1.395  0.020  1.395
 AV7  C3   C4   single    1.478  0.020  1.478
 AV7  C4   C11  aromatic  1.396  0.020  1.396
 AV7  C4   C5   aromatic  1.390  0.020  1.390
 AV7  C11  C10  aromatic  1.384  0.020  1.384
 AV7  C5   C6   aromatic  1.396  0.020  1.396
 AV7  C10  C9   aromatic  1.388  0.020  1.388
 AV7  C6   C9   aromatic  1.395  0.020  1.395
 AV7  C6   N    single    1.398  0.020  1.398
 AV7  N    C7   single    1.358  0.020  1.358
 AV7  C8   C7   single    1.508  0.020  1.508
 AV7  C7   O1   double    1.219  0.020  1.219
 AV7  C10  H8   single    0.930  0.020  1.080
 AV7  C13  H11  single    0.930  0.020  1.080
 AV7  C11  H9   single    0.930  0.020  1.080
 AV7  C12  H10  single    0.930  0.020  1.080
 AV7  N    H3   single    0.860  0.020  1.020
 AV7  C14  H12  single    0.930  0.020  1.080
 AV7  C2   H1   single    0.930  0.020  1.080
 AV7  C5   H2   single    0.930  0.020  1.080
 AV7  C8   H5   single    0.970  0.020  1.090
 AV7  C8   H4   single    0.970  0.020  1.090
 AV7  C8   H6   single    0.970  0.020  1.090
 AV7  C9   H7   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
 AV7  H8   C10  C9   118.74  3.000
 AV7  H8   C10  C11  119.58  3.000
 AV7  C9   C10  C11  121.68  3.000
 AV7  H11  C13  C14  119.97  3.000
 AV7  H11  C13  C12  119.66  3.000
 AV7  C14  C13  C12  120.36  3.000
 AV7  H9   C11  C4   120.27  3.000
 AV7  H9   C11  C10  119.93  3.000
 AV7  C4   C11  C10  119.78  3.000
 AV7  H10  C12  C3   120.11  3.000
 AV7  H10  C12  C13  119.59  3.000
 AV7  C3   C12  C13  120.29  3.000
 AV7  H3   N    C7   115.77  3.000
 AV7  H3   N    C6   114.67  3.000
 AV7  C7   N    C6   129.53  3.000
 AV7  C2   C1   C14  118.65  3.000
 AV7  C2   C1   C    120.41  3.000
 AV7  C14  C1   C    120.94  3.000
 AV7  H12  C14  C1   119.62  3.000
 AV7  H12  C14  C13  119.97  3.000
 AV7  C1   C14  C13  120.41  3.000
 AV7  H1   C2   C3   119.64  3.000
 AV7  H1   C2   C1   118.61  3.000
 AV7  C3   C2   C1   121.75  3.000
 AV7  C4   C3   C2   120.53  3.000
 AV7  C4   C3   C12  120.92  3.000
 AV7  C2   C3   C12  118.55  3.000
 AV7  C5   C4   C3   120.47  3.000
 AV7  C5   C4   C11  118.63  3.000
 AV7  C3   C4   C11  120.89  3.000
 AV7  H2   C5   C6   118.98  3.000
 AV7  H2   C5   C4   119.32  3.000
 AV7  C6   C5   C4   121.69  3.000
 AV7  C9   C6   C5   119.16  3.000
 AV7  C9   C6   N    124.45  3.000
 AV7  C5   C6   N    116.39  3.000
 AV7  O1   C7   C8   121.77  3.000
 AV7  O1   C7   N    123.97  3.000
 AV7  C8   C7   N    114.26  3.000
 AV7  H6   C8   H4   107.35  3.000
 AV7  H6   C8   H5   108.38  3.000
 AV7  H4   C8   H5   108.48  3.000
 AV7  H6   C8   C7   109.16  3.000
 AV7  H4   C8   C7   109.28  3.000
 AV7  H5   C8   C7   113.97  3.000
 AV7  H7   C9   C6   121.29  3.000
 AV7  H7   C9   C10  119.66  3.000
 AV7  C6   C9   C10  119.05  3.000
 AV7  O2   C    C1   116.56  3.000
 AV7  O2   C    O    126.86  3.000
 AV7  C1   C    O    116.59  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
 AV7  CONST_01  C3   C4   C11  C10   180.00   0.0  0
 AV7  CONST_02  C5   C4   C11  C10     0.00   0.0  0
 AV7  CONST_03  C5   C6   C9   C10     0.00   0.0  0
 AV7  CONST_04  C2   C1   C14  C13     0.00   0.0  0
 AV7  CONST_05  C2   C3   C12  C13     0.00   0.0  0
 AV7  CONST_06  C4   C3   C12  C13   180.00   0.0  0
 AV7  CONST_09  C6   C5   C4   C11     0.00   0.0  0
 AV7  CONST_10  C6   C9   C10  C11     0.00   0.0  0
 AV7  CONST_11  C1   C14  C13  C12     0.00   0.0  0
 AV7  CONST_12  C1   C2   C3   C12     0.00   0.0  0
 AV7  CONST_14  C4   C3   C2   C1    180.00   0.0  0
 AV7  CONST_15  C3   C12  C13  C14     0.00   0.0  0
 AV7  CONST_16  C3   C2   C1   C14     0.00   0.0  0
 AV7  CONST_18  C6   C5   C4   C3    180.00   0.0  0
 AV7  CONST_19  C9   C10  C11  C4      0.00   0.0  0
 AV7  CONST_20  C9   C6   C5   C4      0.00   0.0  0
 AV7  CONST_21  N    C6   C9   C10   180.00   0.0  0
 AV7  CONST_22  C    C1   C14  C13   180.00   0.0  0
 AV7  CONST_23  C4   C5   C6   N     180.00   0.0  0
 AV7  CONST_24  C3   C2   C1   C     180.00   0.0  0
 AV7  CONST_25  H2   C5   C4   C11   180.00   0.0  0
 AV7  CONST_26  H7   C9   C10  C11   180.00   0.0  0
 AV7  CONST_27  H12  C14  C13  C12   180.00   0.0  0
 AV7  CONST_28  H1   C2   C3   C12   180.00   0.0  0
 AV7  CONST_29  H11  C13  C14  C1    180.00   0.0  0
 AV7  CONST_30  H10  C12  C13  C14   180.00   0.0  0
 AV7  CONST_31  H9   C11  C4   C3      0.00   0.0  0
 AV7  CONST_32  H8   C10  C11  C4    180.00   0.0  0
 AV7  CONST_33  C7   N    C6   C5    180.00   0.0  0
 AV7  CONST_34  C9   C6   N    C7      0.00   0.0  0
 AV7  CONST_35  H3   N    C6   C5      0.00   0.0  0
 AV7  CONST_36  C8   C7   N    C6    180.00   0.0  0
 AV7  CONST_37  O1   C7   N    C6      0.00   0.0  0
 AV7  Var_01    C14  C1   C    O    -179.30  30.0  2
 AV7  Var_02    H5   C8   C7   N       1.90  30.0  3

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
 AV7  plan-1  C13  0.020
 AV7  plan-1  C12  0.020
 AV7  plan-1  C1   0.020
 AV7  plan-1  C14  0.020
 AV7  plan-1  C2   0.020
 AV7  plan-1  C3   0.020
 AV7  plan-1  C4   0.020
 AV7  plan-1  H11  0.020
 AV7  plan-1  H10  0.020
 AV7  plan-1  H12  0.020
 AV7  plan-1  H1   0.020
 AV7  plan-1  C    0.020
 AV7  plan-2  C10  0.020
 AV7  plan-2  C11  0.020
 AV7  plan-2  N    0.020
 AV7  plan-2  C3   0.020
 AV7  plan-2  C4   0.020
 AV7  plan-2  C5   0.020
 AV7  plan-2  C6   0.020
 AV7  plan-2  C9   0.020
 AV7  plan-2  H8   0.020
 AV7  plan-2  H9   0.020
 AV7  plan-2  H2   0.020
 AV7  plan-2  H7   0.020
 AV7  plan-3  N    0.020
 AV7  plan-3  C6   0.020
 AV7  plan-3  C7   0.020
 AV7  plan-3  C8   0.020
 AV7  plan-3  O1   0.020
 AV7  plan-3  H3   0.020
 AV7  plan-4  O    0.020
 AV7  plan-4  C1   0.020
 AV7  plan-4  O2   0.020
 AV7  plan-4  C    0.020

