# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:04:36 2022
#   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  24  14  .  2022-03-29  2022-03-29
;
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  -0.277   -9.6867  24.2678  -21.1652
 UQV  C5  C  CR16   0  -0.249  -10.3024  23.3931  -22.0476
 UQV  C6  C  CR16   0  -0.313  -11.3244  22.5706  -21.5933
 UQV  C7  C  CR6    0   0.097  -11.7632  22.6079  -20.2727
 UQV  C8  C  CH2    0  -0.657  -12.8991  21.7255  -19.8327
 UQV  C   C  CH3    0  -0.800  -11.7810  25.9157  -17.7895
 UQV  O   O  O      0  -0.490  -12.0885  24.3214  -16.0464
 UQV  C1  C  C      0   0.463  -11.8069  24.5173  -17.2215
 UQV  C2  C  CR6    0   0.253  -11.1293  23.4952  -19.3886
 UQV  C3  C  CR16   0  -0.269  -10.0892  24.3044  -19.8385
 UQV  C9  C  C      0   0.447  -12.4746  20.5208  -18.9556
 UQV  O1  O  O      0  -0.572  -12.8407  19.3958  -19.3159
 UQV  O2  O  OC    -1  -0.596  -11.8030  20.7911  -17.9266
 UQV  H5  H  HCR6   0   0.251   -8.8810  24.9085  -21.4992
 UQV  H6  H  HCR6   0   0.248   -9.9900  23.3483  -23.0829
 UQV  H7  H  HCR6   0   0.246  -11.8089  21.8910  -22.2848
 UQV  H9  H  HCH2   0   0.250  -13.6143  22.3216  -19.2542
 UQV  H8  H  HCH2   0   0.238  -13.4313  21.3655  -20.7132
 UQV  H3  H  HNH1   0   0.405  -11.6722  22.5175  -17.6935
 UQV  H1  H  HCH3   0   0.265  -12.4752  26.5349  -17.2251
 UQV  H   H  HCH3   0   0.267  -10.7874  26.3520  -17.6753
 UQV  H2  H  HCH3   0   0.256  -12.0411  25.9619  -18.8452
 UQV  H4  H  HCR6   0   0.261   -9.5757  24.9557  -19.1434
 UQV  N   N  NH1    0  -0.722  -11.5226  23.4805  -18.0421

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    1.510  0.020  1.510
 UQV  O   C1  double    1.224  0.020  1.224
 UQV  C1  N   single    1.352  0.020  1.352
 UQV  N   C2  single    1.403  0.020  1.403
 UQV  C2  C3  aromatic  1.392  0.020  1.392
 UQV  C3  C4  aromatic  1.387  0.020  1.387
 UQV  C4  C5  aromatic  1.387  0.020  1.387
 UQV  C5  C6  aromatic  1.388  0.020  1.388
 UQV  C6  C7  aromatic  1.392  0.020  1.392
 UQV  C2  C7  aromatic  1.404  0.020  1.404
 UQV  C7  C8  single    1.504  0.020  1.504
 UQV  C8  C9  single    1.549  0.020  1.549
 UQV  C9  O1  deloc     1.237  0.020  1.237
 UQV  O2  C9  deloc     1.258  0.020  1.258
 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

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  119.71  3.000
 UQV  H5  C4  C5  120.50  3.000
 UQV  C3  C4  C5  119.77  3.000
 UQV  H6  C5  C6  120.06  3.000
 UQV  H6  C5  C4  120.44  3.000
 UQV  C6  C5  C4  119.49  3.000
 UQV  H7  C6  C7  118.76  3.000
 UQV  H7  C6  C5  119.45  3.000
 UQV  C7  C6  C5  121.78  3.000
 UQV  C2  C7  C8  121.84  3.000
 UQV  C8  C7  C6  119.99  3.000
 UQV  C2  C7  C6  118.17  3.000
 UQV  H8  C8  H9  106.70  3.000
 UQV  H8  C8  C9  109.53  3.000
 UQV  H9  C8  C9  107.63  3.000
 UQV  H8  C8  C7  109.04  3.000
 UQV  H9  C8  C7  109.15  3.000
 UQV  C9  C8  C7  114.51  3.000
 UQV  H2  C   H   107.59  3.000
 UQV  H2  C   H1  109.06  3.000
 UQV  H   C   H1  107.40  3.000
 UQV  H2  C   C1  113.59  3.000
 UQV  H   C   C1  110.29  3.000
 UQV  H1  C   C1  108.72  3.000
 UQV  O   C1  C   120.89  3.000
 UQV  O   C1  N   120.54  3.000
 UQV  C   C1  N   118.57  3.000
 UQV  C3  C2  N   121.71  3.000
 UQV  C3  C2  C7  120.07  3.000
 UQV  N   C2  C7  118.12  3.000
 UQV  H4  C3  C2  119.78  3.000
 UQV  H4  C3  C4  119.51  3.000
 UQV  C2  C3  C4  120.70  3.000
 UQV  O2  C9  O1  126.28  3.000
 UQV  O2  C9  C8  116.24  3.000
 UQV  O1  C9  C8  117.47  3.000
 UQV  H3  N   C2  111.93  3.000
 UQV  H3  N   C1  118.59  3.000
 UQV  C2  N   C1  129.30  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  Var_01    C9  C8  C7  C6   106.40  30.0  2
 UQV  Var_02    O1  C9  C8  C7  -126.54  30.0  3
 UQV  Var_03    H1  C   C1  N    151.60  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

