# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 21:53:41 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  32  19  .  2021-08-06  2022-11-17
;
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  -0.216  -1.5760   2.3473   0.1216
 AV7  C13  C  CR16  0  -0.213   2.3518  -2.4255   0.0854
 AV7  C11  C  CR16  0  -0.364  -0.3454   1.7163   0.1236
 AV7  C12  C  CR16  0  -0.335   1.1283  -1.7761   0.1043
 AV7  N    N  NH1   0  -0.743  -3.8267  -0.5944  -0.0027
 AV7  O    O  O     0  -0.437   4.6772   1.7355  -0.1188
 AV7  C1   C  CR6   0  -0.045   3.4735  -0.3153  -0.0100
 AV7  C14  C  CR16  0  -0.289   3.5332  -1.7055   0.0264
 AV7  C2   C  CR16  0  -0.363   2.2407   0.3288   0.0088
 AV7  C3   C  CR6   0   0.162   1.0422  -0.3810   0.0614
 AV7  C4   C  CR6   0   0.160  -0.2674   0.3216   0.0746
 AV7  C5   C  CR16  0  -0.471  -1.4637  -0.3903   0.0341
 AV7  C6   C  CR6   0   0.434  -2.7078   0.2419   0.0337
 AV7  C7   C  C     0   0.517  -5.1456  -0.2724  -0.0633
 AV7  C8   C  CH3   0  -0.784  -6.0734  -1.4603  -0.0631
 AV7  C9   C  CR16  0  -0.338  -2.7649   1.6346   0.0761
 AV7  O1   O  O     0  -0.472  -5.5662   0.8704  -0.1040
 AV7  O2   O  OH1   0  -0.594   5.8118  -0.1820  -0.0907
 AV7  H8   H  HCR6  0   0.263  -1.6159   3.4280   0.1636
 AV7  H11  H  HCR6  0   0.270   2.3809  -3.5062   0.1132
 AV7  H9   H  HCR6  0   0.257   0.5430   2.3296   0.1591
 AV7  H10  H  HCR6  0   0.266   0.2386  -2.3869   0.1548
 AV7  H3   H  HNH1  0   0.417  -3.6176  -1.5807   0.0008
 AV7  H12  H  HCR6  0   0.271   4.4788  -2.2288   0.0115
 AV7  H1   H  HCR6  0   0.264   2.2365   1.4086  -0.0238
 AV7  H2   H  HCR6  0   0.269  -1.4512  -1.4717  -0.0050
 AV7  H5   H  HCH3  0   0.255  -5.5639  -2.4217  -0.0851
 AV7  H4   H  HCH3  0   0.274  -6.6947  -1.4246   0.8316
 AV7  H6   H  HCH3  0   0.272  -6.7385  -1.3995  -0.9238
 AV7  H7   H  HCR6  0   0.283  -3.7042   2.1603   0.0799
 AV7  H13  H  HOH1  0   0.489   6.5793   0.4079  -0.1317
 AV7  C    C  C     0   0.542   4.6938   0.5286  -0.0754

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  1.385  0.020  1.385
 AV7  C13  C12  aromatic  1.385  0.020  1.385
 AV7  C14  C1   aromatic  1.392  0.020  1.392
 AV7  O    C    double    1.208  0.020  1.208
 AV7  C12  C3   aromatic  1.398  0.020  1.398
 AV7  C1   C    single    1.485  0.020  1.485
 AV7  C1   C2   aromatic  1.391  0.020  1.391
 AV7  C    O2   single    1.325  0.020  1.325
 AV7  C3   C2   aromatic  1.394  0.020  1.394
 AV7  C3   C4   single    1.486  0.020  1.486
 AV7  C4   C11  aromatic  1.398  0.020  1.398
 AV7  C4   C5   aromatic  1.393  0.020  1.393
 AV7  C11  C10  aromatic  1.383  0.020  1.383
 AV7  C5   C6   aromatic  1.396  0.020  1.396
 AV7  C10  C9   aromatic  1.387  0.020  1.387
 AV7  C6   C9   aromatic  1.395  0.020  1.395
 AV7  C6   N    single    1.397  0.020  1.397
 AV7  N    C7   single    1.359  0.020  1.359
 AV7  C8   C7   single    1.507  0.020  1.507
 AV7  C7   O1   double    1.218  0.020  1.218
 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
 AV7  O2   H13  single    0.850  0.020  0.980

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   118.87  3.000
 AV7  H8   C10  C11  119.23  3.000
 AV7  C9   C10  C11  121.89  3.000
 AV7  H11  C13  C14  119.85  3.000
 AV7  H11  C13  C12  119.47  3.000
 AV7  C14  C13  C12  120.69  3.000
 AV7  H9   C11  C4   121.46  3.000
 AV7  H9   C11  C10  118.22  3.000
 AV7  C4   C11  C10  120.33  3.000
 AV7  H10  C12  C3   120.98  3.000
 AV7  H10  C12  C13  117.58  3.000
 AV7  C3   C12  C13  121.44  3.000
 AV7  H3   N    C7   115.67  3.000
 AV7  H3   N    C6   114.78  3.000
 AV7  C7   N    C6   129.53  3.000
 AV7  C2   C1   C14  120.00  3.000
 AV7  C2   C1   C    117.76  3.000
 AV7  C14  C1   C    122.24  3.000
 AV7  H12  C14  C1   121.37  3.000
 AV7  H12  C14  C13  119.69  3.000
 AV7  C1   C14  C13  118.94  3.000
 AV7  H1   C2   C3   120.45  3.000
 AV7  H1   C2   C1   117.76  3.000
 AV7  C3   C2   C1   121.79  3.000
 AV7  C4   C3   C2   121.15  3.000
 AV7  C4   C3   C12  121.71  3.000
 AV7  C2   C3   C12  117.14  3.000
 AV7  C5   C4   C3   121.00  3.000
 AV7  C5   C4   C11  117.59  3.000
 AV7  C3   C4   C11  121.41  3.000
 AV7  H2   C5   C6   117.58  3.000
 AV7  H2   C5   C4   120.13  3.000
 AV7  C6   C5   C4   122.29  3.000
 AV7  C9   C6   C5   119.27  3.000
 AV7  C9   C6   N    124.45  3.000
 AV7  C5   C6   N    116.28  3.000
 AV7  O1   C7   C8   121.78  3.000
 AV7  O1   C7   N    123.97  3.000
 AV7  C8   C7   N    114.24  3.000
 AV7  H6   C8   H4   107.38  3.000
 AV7  H6   C8   H5   108.62  3.000
 AV7  H4   C8   H5   108.21  3.000
 AV7  H6   C8   C7   109.37  3.000
 AV7  H4   C8   C7   108.97  3.000
 AV7  H5   C8   C7   114.08  3.000
 AV7  H7   C9   C6   121.57  3.000
 AV7  H7   C9   C10  119.80  3.000
 AV7  C6   C9   C10  118.63  3.000
 AV7  H13  O2   C    110.02  3.000
 AV7  O2   C    C1   112.90  3.000
 AV7  O2   C    O    123.18  3.000
 AV7  C1   C    O    123.92  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_07  C12  C3   C4   C11  180.00   0.0  0
 AV7  CONST_08  C2   C3   C4   C11    0.00   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_13  C5   C4   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_17  C5   C4   C3   C2   180.00   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  CONST_38  H13  O2   C    C1   180.00   0.0  0
 AV7  Var_01    C14  C1   C    O    179.39  30.0  3
 AV7  Var_02    H5   C8   C7   N     -4.08  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  H13  0.020
 AV7  plan-4  C    0.020

