# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:25:27 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: [2-(acetylamino)phenyl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccccc1CC(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
 UQV  UQV  '[2-(acetylamino)phenyl]acetic acid'  ligand  25  14  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UQV
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
 UQV  C4   C  CR16  0  -0.275   -9.5566  24.2190  -21.1640
 UQV  C5   C  CR16  0  -0.237  -10.3459  23.5753  -22.1062
 UQV  C6   C  CR16  0  -0.313  -11.4579  22.8539  -21.6976
 UQV  C7   C  CR6   0   0.130  -11.8058  22.7656  -20.3531
 UQV  C8   C  CH2   0  -0.674  -13.0324  22.0031  -19.9467
 UQV  C    C  CH3   0  -0.796  -12.0171  25.6455  -17.8910
 UQV  O    O  O     0  -0.481  -11.9165  24.1357  -16.0354
 UQV  C1   C  C     0   0.472  -11.7474  24.3182  -17.2303
 UQV  C2   C  CR6   0   0.249  -11.0019  23.4131  -19.4115
 UQV  C3   C  CR16  0  -0.248   -9.8817  24.1283  -19.8194
 UQV  C9   C  C     0   0.564  -12.8042  20.5870  -19.4725
 UQV  O1   O  O     0  -0.446  -13.6789  19.7610  -19.4066
 UQV  O2   O  OH1   0  -0.586  -11.5498  20.3537  -19.1120
 UQV  H5   H  HCR6  0   0.263   -8.6839  24.7799  -21.4713
 UQV  H6   H  HCR6  0   0.262  -10.0970  23.6338  -23.1575
 UQV  H7   H  HCR6  0   0.260  -12.0746  22.3570  -22.4366
 UQV  H9   H  HCH2  0   0.308  -13.5575  22.5184  -19.1355
 UQV  H8   H  HCH2  0   0.306  -13.7420  21.9555  -20.7738
 UQV  H3   H  HNH1  0   0.394  -11.1681  22.4197  -17.5863
 UQV  H1   H  HCH3  0   0.269  -12.5750  26.2810  -17.2080
 UQV  H    H  HCH3  0   0.272  -11.0833  26.1510  -18.1398
 UQV  H2   H  HCH3  0   0.263  -12.5810  25.5364  -18.8174
 UQV  H4   H  HCR6  0   0.270   -9.2592  24.6098  -19.0758
 UQV  H10  H  HOH1  0   0.485  -11.4626  19.4459  -18.7825
 UQV  N    N  NH1   0  -0.711  -11.3112  23.3151  -18.0340

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
 UQV  C   C1   single    1.507  0.020  1.507
 UQV  O   C1   double    1.220  0.020  1.220
 UQV  C1  N    single    1.357  0.020  1.357
 UQV  N   C2   single    1.415  0.020  1.415
 UQV  C2  C3   aromatic  1.390  0.020  1.390
 UQV  C3  C4   aromatic  1.386  0.020  1.386
 UQV  C4  C5   aromatic  1.387  0.020  1.387
 UQV  C5  C6   aromatic  1.387  0.020  1.387
 UQV  C6  C7   aromatic  1.391  0.020  1.391
 UQV  C2  C7   aromatic  1.397  0.020  1.397
 UQV  C7  C8   single    1.500  0.020  1.500
 UQV  C8  C9   single    1.511  0.020  1.511
 UQV  C9  O1   double    1.205  0.020  1.205
 UQV  O2  C9   single    1.326  0.020  1.326
 UQV  C4  H5   single    0.930  0.020  1.080
 UQV  C5  H6   single    0.930  0.020  1.080
 UQV  C6  H7   single    0.930  0.020  1.080
 UQV  C8  H9   single    0.970  0.020  1.090
 UQV  C8  H8   single    0.970  0.020  1.090
 UQV  N   H3   single    0.860  0.020  1.020
 UQV  C   H1   single    0.970  0.020  1.090
 UQV  C   H    single    0.970  0.020  1.090
 UQV  C   H2   single    0.970  0.020  1.090
 UQV  C3  H4   single    0.930  0.020  1.080
 UQV  O2  H10  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
 UQV  H5   C4  C3  119.90  3.000
 UQV  H5   C4  C5  120.43  3.000
 UQV  C3   C4  C5  119.66  3.000
 UQV  H6   C5  C6  119.92  3.000
 UQV  H6   C5  C4  120.26  3.000
 UQV  C6   C5  C4  119.82  3.000
 UQV  H7   C6  C7  119.19  3.000
 UQV  H7   C6  C5  119.60  3.000
 UQV  C7   C6  C5  121.20  3.000
 UQV  C2   C7  C8  121.55  3.000
 UQV  C8   C7  C6  119.89  3.000
 UQV  C2   C7  C6  118.55  3.000
 UQV  H8   C8  H9  105.69  3.000
 UQV  H8   C8  C9  107.18  3.000
 UQV  H9   C8  C9  106.32  3.000
 UQV  H8   C8  C7  110.40  3.000
 UQV  H9   C8  C7  110.70  3.000
 UQV  C9   C8  C7  115.97  3.000
 UQV  H2   C   H   107.18  3.000
 UQV  H2   C   H1  109.10  3.000
 UQV  H    C   H1  108.17  3.000
 UQV  H2   C   C1  112.15  3.000
 UQV  H    C   C1  110.79  3.000
 UQV  H1   C   C1  109.35  3.000
 UQV  O    C1  C   122.42  3.000
 UQV  O    C1  N   120.91  3.000
 UQV  C    C1  N   116.67  3.000
 UQV  C3   C2  N   119.82  3.000
 UQV  C3   C2  C7  120.28  3.000
 UQV  N    C2  C7  119.88  3.000
 UQV  H4   C3  C2  119.38  3.000
 UQV  H4   C3  C4  120.14  3.000
 UQV  C2   C3  C4  120.48  3.000
 UQV  O2   C9  O1  123.46  3.000
 UQV  O2   C9  C8  113.15  3.000
 UQV  O1   C9  C8  123.37  3.000
 UQV  H10  O2  C9  110.01  3.000
 UQV  H3   N   C2  117.47  3.000
 UQV  H3   N   C1  115.96  3.000
 UQV  C2   N   C1  126.54  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
 UQV  CONST_01  C7   C2  C3  C4     0.00   0.0  0
 UQV  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 UQV  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 UQV  CONST_04  C2   C7  C6  C5     0.00   0.0  0
 UQV  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 UQV  CONST_06  C3   C2  C7  C6     0.00   0.0  0
 UQV  CONST_07  N    C2  C3  C4   180.00   0.0  0
 UQV  CONST_08  C8   C7  C6  C5   180.00   0.0  0
 UQV  CONST_09  N    C2  C7  C6   180.00   0.0  0
 UQV  CONST_10  C3   C2  C7  C8   180.00   0.0  0
 UQV  CONST_11  H7   C6  C5  C4   180.00   0.0  0
 UQV  CONST_12  H4   C3  C4  C5   180.00   0.0  0
 UQV  CONST_13  H5   C4  C5  C6   180.00   0.0  0
 UQV  CONST_14  H6   C5  C6  C7   180.00   0.0  0
 UQV  CONST_18  C2   N   C1  C      0.00   0.0  0
 UQV  CONST_19  C2   N   C1  O    180.00   0.0  0
 UQV  CONST_20  H10  O2  C9  C8   180.00   0.0  0
 UQV  Var_01    C9   C8  C7  C6    97.87  30.0  2
 UQV  Var_02    O1   C9  C8  C7  -162.45  30.0  3
 UQV  Var_03    H1   C   C1  N    166.64  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
 UQV  plan-1  C4   0.020
 UQV  plan-1  C5   0.020
 UQV  plan-1  C6   0.020
 UQV  plan-1  C7   0.020
 UQV  plan-1  C8   0.020
 UQV  plan-1  C2   0.020
 UQV  plan-1  C3   0.020
 UQV  plan-1  H5   0.020
 UQV  plan-1  H6   0.020
 UQV  plan-1  H7   0.020
 UQV  plan-1  H4   0.020
 UQV  plan-1  N    0.020
 UQV  plan-2  C    0.020
 UQV  plan-2  O    0.020
 UQV  plan-2  C1   0.020
 UQV  plan-2  C2   0.020
 UQV  plan-2  H3   0.020
 UQV  plan-2  N    0.020
 UQV  plan-3  C8   0.020
 UQV  plan-3  C9   0.020
 UQV  plan-3  O1   0.020
 UQV  plan-3  O2   0.020
 UQV  plan-3  H10  0.020

