# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 21:12:41 2022
#   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  21  13  .  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_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  -0.484   3.1186  -1.0034  -0.0504
 ZZ8  C8    C  C      0   0.493   2.5951   0.1002  -0.0832
 ZZ8  C11   C  CH3    0  -0.788   3.4084   1.3732  -0.1299
 ZZ8  N7    N  NH1    0  -0.751   1.2621   0.3293  -0.0803
 ZZ8  C6    C  C      0   0.343   0.1945  -0.5623  -0.0520
 ZZ8  C1    C  C1     0  -0.325   0.3554  -1.9526  -0.0146
 ZZ8  C2    C  C1     0  -0.251  -0.7509  -2.7860   0.0071
 ZZ8  C3    C  C1     0  -0.264  -2.0345  -2.2606  -0.0068
 ZZ8  C4    C  C1     0  -0.283  -2.1942  -0.8854  -0.0420
 ZZ8  C5    C  C      0  -0.223  -1.1090  -0.0133  -0.0649
 ZZ8  C10   C  C      0   0.464  -1.3992   1.4848  -0.1028
 ZZ8  O12   O  O      0  -0.604  -0.4154   2.2725  -0.1290
 ZZ8  O13   O  OC    -1  -0.562  -2.5874   1.8316  -0.1049
 ZZ8  H111  H  HCH3   0   0.259   4.4701   1.1435  -0.1705
 ZZ8  H112  H  HCH3   0   0.262   3.1456   1.9725  -1.0025
 ZZ8  H113  H  HCH3   0   0.265   3.2177   1.9859   0.7526
 ZZ8  H7    H  HNH1   0   0.426   0.9079   1.3030  -0.1067
 ZZ8  H1    H  H      0   0.274   1.3428  -2.3830  -0.0027
 ZZ8  H2    H  H      0   0.253  -0.6008  -3.8580   0.0343
 ZZ8  H3    H  H      0   0.247  -2.8975  -2.9130   0.0097
 ZZ8  H4    H  H      0   0.248  -3.1896  -0.4628  -0.0526

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    1.222  0.020  1.222
 ZZ8  C8   C11   single    1.511  0.020  1.511
 ZZ8  C8   N7    single    1.353  0.020  1.353
 ZZ8  N7   C6    single    1.391  0.020  1.391
 ZZ8  C6   C1    aromatic  1.400  0.020  1.400
 ZZ8  C6   C5    aromatic  1.414  0.020  1.414
 ZZ8  C1   C2    aromatic  1.385  0.020  1.385
 ZZ8  C2   C3    aromatic  1.387  0.020  1.387
 ZZ8  C3   C4    aromatic  1.385  0.020  1.385
 ZZ8  C4   C5    aromatic  1.392  0.020  1.392
 ZZ8  C5   C10   single    1.526  0.020  1.526
 ZZ8  C10  O12   deloc     1.261  0.020  1.261
 ZZ8  C10  O13   deloc     1.238  0.020  1.238
 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

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   112.82  3.000
 ZZ8  N7    C8   O21   125.11  3.000
 ZZ8  C11   C8   O21   122.08  3.000
 ZZ8  H113  C11  H112  107.24  3.000
 ZZ8  H113  C11  H111  108.64  3.000
 ZZ8  H112  C11  H111  108.76  3.000
 ZZ8  H113  C11  C8    110.73  3.000
 ZZ8  H112  C11  C8    110.97  3.000
 ZZ8  H111  C11  C8    110.41  3.000
 ZZ8  H7    N7   C6    109.90  3.000
 ZZ8  H7    N7   C8    119.72  3.000
 ZZ8  C6    N7   C8    130.38  3.000
 ZZ8  C5    C6   C1    119.45  3.000
 ZZ8  C5    C6   N7    117.28  3.000
 ZZ8  C1    C6   N7    123.28  3.000
 ZZ8  H1    C1   C2    119.44  3.000
 ZZ8  H1    C1   C6    120.16  3.000
 ZZ8  C2    C1   C6    120.40  3.000
 ZZ8  H2    C2   C3    120.23  3.000
 ZZ8  H2    C2   C1    119.04  3.000
 ZZ8  C3    C2   C1    120.73  3.000
 ZZ8  H3    C3   C4    120.47  3.000
 ZZ8  H3    C3   C2    120.64  3.000
 ZZ8  C4    C3   C2    118.89  3.000
 ZZ8  H4    C4   C5    118.19  3.000
 ZZ8  H4    C4   C3    119.63  3.000
 ZZ8  C5    C4   C3    122.18  3.000
 ZZ8  C10   C5   C4    117.84  3.000
 ZZ8  C10   C5   C6    123.81  3.000
 ZZ8  C4    C5   C6    118.36  3.000
 ZZ8  O13   C10  O12   125.03  3.000
 ZZ8  O13   C10  C5    117.23  3.000
 ZZ8  O12   C10  C5    117.74  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_15  C1    C6   N7  C8     0.00   0.0  0
 ZZ8  CONST_16  C5    C6   N7  C8   180.00   0.0  0
 ZZ8  CONST_17  H7    N7   C6  C1   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  Var_01    O12   C10  C5  C6     0.28  30.0  2
 ZZ8  Var_02    H111  C11  C8  O21    2.33  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

