# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:19:36 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 4-(acetylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)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
 TYZ  TYZ  '4-(acetylamino)benzoic acid'  ligand  21  13  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TYZ
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
 TYZ  O1    O  O      0  -0.596   0.8856  -0.4720  -2.2220
 TYZ  O2    O  OC    -1  -0.596   2.8776  -1.4707  -2.2497
 TYZ  C7    C  C      0   0.392   1.8787  -0.9927  -1.6771
 TYZ  C3    C  CR6    0  -0.111   1.8705  -1.0498  -0.1582
 TYZ  C4    C  CR16   0  -0.279   0.7916  -0.5635   0.5767
 TYZ  C5    C  CR16   0  -0.339   0.7840  -0.6154   1.9580
 TYZ  C6    C  CR6    0   0.360   1.8647  -1.1562   2.6609
 TYZ  C1    C  CR16   0  -0.307   2.9533  -1.6472   1.9381
 TYZ  C2    C  CR16   0  -0.281   2.9386  -1.5877   0.5513
 TYZ  C8    C  C      0   0.511   2.6380  -1.6272   4.9857
 TYZ  N     N  NH1    0  -0.733   1.7667  -1.1589   4.0555
 TYZ  O4    O  O      0  -0.474   3.6985  -2.1645   4.7166
 TYZ  C9    C  CH3    0  -0.783   2.2008  -1.4021   6.4114
 TYZ  H4    H  HCR6   0   0.245  -0.0585  -0.1371   0.0612
 TYZ  H5    H  HCR6   0   0.262  -0.0700  -0.2299   2.5034
 TYZ  HA    H  HCR6   0   0.273   3.8059  -2.0725   2.4404
 TYZ  H2    H  HCR6   0   0.244   3.7911  -1.9753   0.0092
 TYZ  HN    H  HNH1   0   0.414   0.9218  -0.7415   4.4148
 TYZ  H9C1  H  HCH3   0   0.275   2.7742  -0.5742   6.8313
 TYZ  H9C2  H  HCH3   0   0.268   2.4225  -2.2871   7.0048
 TYZ  H9C3  H  HCH3   0   0.255   1.1434  -1.1669   6.5152

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
 TYZ  O1  C7    deloc     1.247  0.020  1.247
 TYZ  O2  C7    deloc     1.247  0.020  1.247
 TYZ  C7  C3    single    1.520  0.020  1.520
 TYZ  C3  C4    aromatic  1.393  0.020  1.393
 TYZ  C3  C2    aromatic  1.390  0.020  1.390
 TYZ  C4  C5    aromatic  1.382  0.020  1.382
 TYZ  C4  H4    single    0.930  0.020  1.080
 TYZ  C5  C6    aromatic  1.398  0.020  1.398
 TYZ  C5  H5    single    0.930  0.020  1.080
 TYZ  C6  C1    aromatic  1.396  0.020  1.396
 TYZ  C6  N     single    1.398  0.020  1.398
 TYZ  C1  C2    aromatic  1.388  0.020  1.388
 TYZ  C1  HA    single    0.930  0.020  1.080
 TYZ  C2  H2    single    0.930  0.020  1.080
 TYZ  C8  N     single    1.358  0.020  1.358
 TYZ  C8  O4    double    1.219  0.020  1.219
 TYZ  C8  C9    single    1.508  0.020  1.508
 TYZ  N   HN    single    0.860  0.020  1.020
 TYZ  C9  H9C1  single    0.970  0.020  1.090
 TYZ  C9  H9C2  single    0.970  0.020  1.090
 TYZ  C9  H9C3  single    0.970  0.020  1.090

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
 TYZ  C3    C7  O2    116.67  3.000
 TYZ  C3    C7  O1    116.63  3.000
 TYZ  O2    C7  O1    126.70  3.000
 TYZ  C2    C3  C4    117.44  3.000
 TYZ  C2    C3  C7    121.35  3.000
 TYZ  C4    C3  C7    121.21  3.000
 TYZ  H4    C4  C5    119.12  3.000
 TYZ  H4    C4  C3    119.66  3.000
 TYZ  C5    C4  C3    121.22  3.000
 TYZ  H5    C5  C6    119.57  3.000
 TYZ  H5    C5  C4    119.59  3.000
 TYZ  C6    C5  C4    120.84  3.000
 TYZ  N     C6  C1    124.79  3.000
 TYZ  N     C6  C5    116.62  3.000
 TYZ  C1    C6  C5    118.59  3.000
 TYZ  HA    C1  C2    119.42  3.000
 TYZ  HA    C1  C6    120.98  3.000
 TYZ  C2    C1  C6    119.60  3.000
 TYZ  H2    C2  C1    118.48  3.000
 TYZ  H2    C2  C3    119.22  3.000
 TYZ  C1    C2  C3    122.31  3.000
 TYZ  C9    C8  O4    121.79  3.000
 TYZ  C9    C8  N     114.21  3.000
 TYZ  O4    C8  N     123.99  3.000
 TYZ  HN    N   C8    115.86  3.000
 TYZ  HN    N   C6    114.42  3.000
 TYZ  C8    N   C6    129.72  3.000
 TYZ  H9C3  C9  H9C2  108.76  3.000
 TYZ  H9C3  C9  H9C1  108.05  3.000
 TYZ  H9C2  C9  H9C1  107.47  3.000
 TYZ  H9C3  C9  C8    113.84  3.000
 TYZ  H9C2  C9  C8    109.58  3.000
 TYZ  H9C1  C9  C8    108.95  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
 TYZ  CONST_01  C6    C5  C4  C3     0.00   0.0  0
 TYZ  CONST_02  C6    C1  C2  C3     0.00   0.0  0
 TYZ  CONST_03  C1    C2  C3  C4     0.00   0.0  0
 TYZ  CONST_04  C1    C6  C5  C4     0.00   0.0  0
 TYZ  CONST_05  C2    C3  C4  C5     0.00   0.0  0
 TYZ  CONST_06  C2    C1  C6  C5     0.00   0.0  0
 TYZ  CONST_07  C5    C4  C3  C7   180.00   0.0  0
 TYZ  CONST_08  C1    C2  C3  C7   180.00   0.0  0
 TYZ  CONST_09  N     C6  C5  C4   180.00   0.0  0
 TYZ  CONST_10  N     C6  C1  C2   180.00   0.0  0
 TYZ  CONST_11  H5    C5  C4  C3   180.00   0.0  0
 TYZ  CONST_12  HA    C1  C2  C3   180.00   0.0  0
 TYZ  CONST_13  H2    C2  C3  C4   180.00   0.0  0
 TYZ  CONST_14  H4    C4  C5  C6   180.00   0.0  0
 TYZ  CONST_15  C8    N   C6  C5   180.00   0.0  0
 TYZ  CONST_16  C8    N   C6  C1     0.00   0.0  0
 TYZ  CONST_17  HN    N   C6  C5     0.00   0.0  0
 TYZ  CONST_18  O4    C8  N   C6     0.00   0.0  0
 TYZ  CONST_19  C9    C8  N   C6   180.00   0.0  0
 TYZ  Var_01    C4    C3  C7  O1     1.12  30.0  2
 TYZ  Var_02    H9C1  C9  C8  N   -103.81  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
 TYZ  plan-1  C7  0.020
 TYZ  plan-1  C3  0.020
 TYZ  plan-1  C4  0.020
 TYZ  plan-1  C5  0.020
 TYZ  plan-1  C6  0.020
 TYZ  plan-1  C1  0.020
 TYZ  plan-1  C2  0.020
 TYZ  plan-1  N   0.020
 TYZ  plan-1  H4  0.020
 TYZ  plan-1  H5  0.020
 TYZ  plan-1  HA  0.020
 TYZ  plan-1  H2  0.020
 TYZ  plan-2  C6  0.020
 TYZ  plan-2  C8  0.020
 TYZ  plan-2  N   0.020
 TYZ  plan-2  O4  0.020
 TYZ  plan-2  C9  0.020
 TYZ  plan-2  HN  0.020
 TYZ  plan-3  O1  0.020
 TYZ  plan-3  O2  0.020
 TYZ  plan-3  C7  0.020
 TYZ  plan-3  C3  0.020

