# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 15:31:00 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-(acetylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccccc1C(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
 ZZ8  ZZ8  '2-(acetylamino)benzoic acid'  ligand  22  13  .  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_ZZ8
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
 ZZ8  O21   O  O     0  -0.472  18.9220  33.5665  116.1607
 ZZ8  C8    C  C     0   0.513  19.4451  34.6075  115.8045
 ZZ8  C11   C  CH3   0  -0.779  20.7848  34.6476  115.1221
 ZZ8  N7    N  NH1   0  -0.734  18.8512  35.8192  115.9680
 ZZ8  C6    C  CR6   0   0.361  17.6370  36.0330  116.6329
 ZZ8  C1    C  CR16  0  -0.309  17.5844  37.0601  117.5726
 ZZ8  C2    C  CR16  0  -0.248  16.4268  37.3075  118.2902
 ZZ8  C3    C  CR16  0  -0.252  15.3103  36.5030  118.1085
 ZZ8  C4    C  CR16  0  -0.275  15.3574  35.4779  117.1798
 ZZ8  C5    C  CR6   0  -0.060  16.4981  35.2503  116.4112
 ZZ8  C10   C  C     0   0.503  16.3867  34.2092  115.3547
 ZZ8  O12   O  O     0  -0.439  15.7524  33.1917  115.4900
 ZZ8  O13   O  OH1   0  -0.588  16.9644  34.5656  114.2172
 ZZ8  H111  H  HCH3  0   0.275  20.6673  34.2890  114.0981
 ZZ8  H112  H  HCH3  0   0.255  21.2249  35.6421  115.0807
 ZZ8  H113  H  HCH3  0   0.270  21.4753  33.9746  115.6268
 ZZ8  H7    H  HNH1  0   0.414  19.4092  36.6391  115.7859
 ZZ8  H1    H  HCR6  0   0.277  18.4684  37.6604  117.7489
 ZZ8  H2    H  HCR6  0   0.270  16.4070  38.1169  119.0077
 ZZ8  H3    H  HCR6  0   0.265  14.4087  36.6760  118.6801
 ZZ8  H4    H  HCR6  0   0.271  14.4839  34.8590  117.0225
 ZZ8  H13   H  HOH1  0   0.484  16.8550  33.8623  113.5594

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
 ZZ8  O21  C8    double    1.218  0.020  1.218
 ZZ8  C8   C11   single    1.504  0.020  1.504
 ZZ8  C8   N7    single    1.359  0.020  1.359
 ZZ8  N7   C6    single    1.401  0.020  1.401
 ZZ8  C6   C1    aromatic  1.393  0.020  1.393
 ZZ8  C6   C5    aromatic  1.400  0.020  1.400
 ZZ8  C1   C2    aromatic  1.384  0.020  1.384
 ZZ8  C2   C3    aromatic  1.388  0.020  1.388
 ZZ8  C3   C4    aromatic  1.384  0.020  1.384
 ZZ8  C4   C5    aromatic  1.394  0.020  1.394
 ZZ8  C5   C10   single    1.487  0.020  1.487
 ZZ8  C10  O12   double    1.207  0.020  1.207
 ZZ8  C10  O13   single    1.325  0.020  1.325
 ZZ8  C11  H111  single    0.970  0.020  1.090
 ZZ8  C11  H112  single    0.970  0.020  1.090
 ZZ8  C11  H113  single    0.970  0.020  1.090
 ZZ8  N7   H7    single    0.860  0.020  1.020
 ZZ8  C1   H1    single    0.930  0.020  1.080
 ZZ8  C2   H2    single    0.930  0.020  1.080
 ZZ8  C3   H3    single    0.930  0.020  1.080
 ZZ8  C4   H4    single    0.930  0.020  1.080
 ZZ8  O13  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
 ZZ8  N7    C8   C11   114.83  3.000
 ZZ8  N7    C8   O21   122.61  3.000
 ZZ8  C11   C8   O21   122.54  3.000
 ZZ8  H113  C11  H112  109.03  3.000
 ZZ8  H113  C11  H111  107.48  3.000
 ZZ8  H112  C11  H111  107.95  3.000
 ZZ8  H113  C11  C8    109.77  3.000
 ZZ8  H112  C11  C8    113.69  3.000
 ZZ8  H111  C11  C8    108.72  3.000
 ZZ8  H7    N7   C6    116.19  3.000
 ZZ8  H7    N7   C8    117.47  3.000
 ZZ8  C6    N7   C8    124.88  3.000
 ZZ8  C5    C6   C1    119.23  3.000
 ZZ8  C5    C6   N7    123.02  3.000
 ZZ8  C1    C6   N7    117.74  3.000
 ZZ8  H1    C1   C2    119.94  3.000
 ZZ8  H1    C1   C6    119.18  3.000
 ZZ8  C2    C1   C6    120.87  3.000
 ZZ8  H2    C2   C3    120.38  3.000
 ZZ8  H2    C2   C1    119.53  3.000
 ZZ8  C3    C2   C1    120.08  3.000
 ZZ8  H3    C3   C4    120.10  3.000
 ZZ8  H3    C3   C2    120.58  3.000
 ZZ8  C4    C3   C2    119.33  3.000
 ZZ8  H4    C4   C5    119.15  3.000
 ZZ8  H4    C4   C3    119.58  3.000
 ZZ8  C5    C4   C3    121.24  3.000
 ZZ8  C10   C5   C4    116.39  3.000
 ZZ8  C10   C5   C6    124.39  3.000
 ZZ8  C4    C5   C6    119.16  3.000
 ZZ8  O13   C10  O12   123.53  3.000
 ZZ8  O13   C10  C5    112.89  3.000
 ZZ8  O12   C10  C5    123.36  3.000
 ZZ8  H13   O13  C10   109.78  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
 ZZ8  CONST_01  C3    C2   C1   C6     0.00   0.0  0
 ZZ8  CONST_02  C3    C4   C5   C6     0.00   0.0  0
 ZZ8  CONST_03  C4    C5   C6   C1     0.00   0.0  0
 ZZ8  CONST_04  C4    C3   C2   C1     0.00   0.0  0
 ZZ8  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 ZZ8  CONST_06  C5    C4   C3   C2     0.00   0.0  0
 ZZ8  CONST_07  C2    C1   C6   N7   180.00   0.0  0
 ZZ8  CONST_08  C4    C5   C6   N7   180.00   0.0  0
 ZZ8  CONST_09  C10   C5   C6   C1   180.00   0.0  0
 ZZ8  CONST_10  C10   C5   C4   C3   180.00   0.0  0
 ZZ8  CONST_11  H2    C2   C1   C6   180.00   0.0  0
 ZZ8  CONST_12  H4    C4   C5   C6   180.00   0.0  0
 ZZ8  CONST_13  H3    C3   C2   C1   180.00   0.0  0
 ZZ8  CONST_14  H1    C1   C2   C3   180.00   0.0  0
 ZZ8  CONST_18  C6    N7   C8   O21    0.00   0.0  0
 ZZ8  CONST_19  C6    N7   C8   C11  180.00   0.0  0
 ZZ8  CONST_20  H13   O13  C10  C5   180.00   0.0  0
 ZZ8  Var_01    O12   C10  C5   C6   145.94  30.0  2
 ZZ8  Var_02    H111  C11  C8   O21   73.61  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
 ZZ8  plan-1  N7   0.020
 ZZ8  plan-1  C6   0.020
 ZZ8  plan-1  C1   0.020
 ZZ8  plan-1  C2   0.020
 ZZ8  plan-1  C3   0.020
 ZZ8  plan-1  C4   0.020
 ZZ8  plan-1  C5   0.020
 ZZ8  plan-1  C10  0.020
 ZZ8  plan-1  H1   0.020
 ZZ8  plan-1  H2   0.020
 ZZ8  plan-1  H3   0.020
 ZZ8  plan-1  H4   0.020
 ZZ8  plan-2  O21  0.020
 ZZ8  plan-2  C8   0.020
 ZZ8  plan-2  C11  0.020
 ZZ8  plan-2  N7   0.020
 ZZ8  plan-2  C6   0.020
 ZZ8  plan-2  H7   0.020
 ZZ8  plan-3  C5   0.020
 ZZ8  plan-3  C10  0.020
 ZZ8  plan-3  O12  0.020
 ZZ8  plan-3  O13  0.020
 ZZ8  plan-3  H13  0.020

