# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 07:05:01 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  22  13  .  2021-08-23  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.445  0.9875  -0.4594  -2.2128
 TYZ  O2    O  OH1   0  -0.596  2.9530  -1.5103  -2.1616
 TYZ  C7    C  C     0   0.527  1.8890  -0.9651  -1.5849
 TYZ  C3    C  CR6   0  -0.098  1.9235  -1.0400  -0.1101
 TYZ  C4    C  CR16  0  -0.244  0.8568  -0.5058   0.6127
 TYZ  C5    C  CR16  0  -0.339  0.8484  -0.5513   1.9892
 TYZ  C6    C  CR6   0   0.391  1.9090  -1.1324   2.6957
 TYZ  C1    C  CR16  0  -0.304  2.9810  -1.6698   1.9772
 TYZ  C2    C  CR16  0  -0.249  2.9770  -1.6186   0.5935
 TYZ  C8    C  C     0   0.510  2.6753  -1.6153   5.0180
 TYZ  N     N  NH1   0  -0.732  1.8095  -1.1289   4.0809
 TYZ  O4    O  O     0  -0.458  3.7201  -2.1736   4.7451
 TYZ  C9    C  CH3   0  -0.787  2.2274  -1.3673   6.4348
 TYZ  H1    H  HOH1  0   0.486  2.8831  -1.4274  -3.1241
 TYZ  H4    H  HCR6  0   0.268  0.0231  -0.0497   0.0964
 TYZ  H5    H  HCR6  0   0.278  0.0097  -0.1307   2.5302
 TYZ  HA    H  HCR6  0   0.288  3.8156  -2.1253   2.4818
 TYZ  H2    H  HCR6  0   0.269  3.8220  -2.0437   0.0697
 TYZ  HN    H  HNH1  0   0.421  0.9742  -0.6919   4.4416
 TYZ  H9C1  H  HCH3  0   0.280  2.4749  -0.3431   6.7206
 TYZ  H9C2  H  HCH3  0   0.270  2.7424  -2.0434   7.1122
 TYZ  H9C3  H  HCH3  0   0.264  1.1525  -1.4928   6.5580

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    double    1.209  0.020  1.209
 TYZ  O2  C7    single    1.327  0.020  1.327
 TYZ  O2  H1    single    0.850  0.020  0.980
 TYZ  C7  C3    single    1.477  0.020  1.477
 TYZ  C3  C4    aromatic  1.395  0.020  1.395
 TYZ  C3  C2    aromatic  1.393  0.020  1.393
 TYZ  C4  C5    aromatic  1.377  0.020  1.377
 TYZ  C4  H4    single    0.930  0.020  1.080
 TYZ  C5  C6    aromatic  1.401  0.020  1.401
 TYZ  C5  H5    single    0.930  0.020  1.080
 TYZ  C6  C1    aromatic  1.398  0.020  1.398
 TYZ  C6  N     single    1.389  0.020  1.389
 TYZ  C1  C2    aromatic  1.385  0.020  1.385
 TYZ  C1  HA    single    0.930  0.020  1.080
 TYZ  C2  H2    single    0.930  0.020  1.080
 TYZ  C8  N     single    1.365  0.020  1.365
 TYZ  C8  O4    double    1.216  0.020  1.216
 TYZ  C8  C9    single    1.506  0.020  1.506
 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  H1    O2  C7    109.80  3.000
 TYZ  C3    C7  O2    113.22  3.000
 TYZ  C3    C7  O1    123.85  3.000
 TYZ  O2    C7  O1    122.93  3.000
 TYZ  C2    C3  C4    118.41  3.000
 TYZ  C2    C3  C7    122.90  3.000
 TYZ  C4    C3  C7    118.69  3.000
 TYZ  H4    C4  C5    119.10  3.000
 TYZ  H4    C4  C3    120.24  3.000
 TYZ  C5    C4  C3    120.66  3.000
 TYZ  H5    C5  C6    119.71  3.000
 TYZ  H5    C5  C4    119.41  3.000
 TYZ  C6    C5  C4    120.88  3.000
 TYZ  N     C6  C1    124.65  3.000
 TYZ  N     C6  C5    116.60  3.000
 TYZ  C1    C6  C5    118.75  3.000
 TYZ  HA    C1  C2    119.10  3.000
 TYZ  HA    C1  C6    121.08  3.000
 TYZ  C2    C1  C6    119.82  3.000
 TYZ  H2    C2  C1    117.86  3.000
 TYZ  H2    C2  C3    120.65  3.000
 TYZ  C1    C2  C3    121.49  3.000
 TYZ  C9    C8  O4    122.84  3.000
 TYZ  C9    C8  N     113.48  3.000
 TYZ  O4    C8  N     123.67  3.000
 TYZ  HN    N   C8    115.70  3.000
 TYZ  HN    N   C6    114.64  3.000
 TYZ  C8    N   C6    129.66  3.000
 TYZ  H9C3  C9  H9C2  108.99  3.000
 TYZ  H9C3  C9  H9C1  107.59  3.000
 TYZ  H9C2  C9  H9C1  108.24  3.000
 TYZ  H9C3  C9  C8    112.38  3.000
 TYZ  H9C2  C9  C8    110.05  3.000
 TYZ  H9C1  C9  C8    109.46  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  CONST_20  H1    O2  C7  C3  180.00   0.0  0
 TYZ  Var_01    C4    C3  C7  O1    0.34  30.0  2
 TYZ  Var_02    H9C1  C9  C8  N   -80.44  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
 TYZ  plan-3  H1  0.020

