# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 16:52:53 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-(acetylamino)-4-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc(ccc1F)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
 NZG  NZG  '3-(acetylamino)-4-fluorobenzoic acid'  ligand  22  14  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NZG
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
 NZG  N1  N  NH1   0  -0.733   2.0836  -0.1350   0.3064
 NZG  C4  C  CR16  0  -0.302  -0.3493  -0.4813   0.1631
 NZG  C5  C  CR6   0  -0.089  -1.6222   0.0652   0.0155
 NZG  C6  C  CR16  0  -0.261  -1.7857   1.4398  -0.1313
 NZG  C7  C  CR16  0  -0.396  -0.6746   2.2658  -0.1272
 NZG  C8  C  CR6   0   0.503   0.5753   1.7040   0.0076
 NZG  C2  C  C     0   0.515   2.5724  -1.3327  -0.1208
 NZG  C3  C  CR6   0   0.228   0.7771   0.3317   0.1538
 NZG  F1  F  F     0  -0.302   1.6513   2.5002   0.0062
 NZG  O1  O  O     0  -0.467   1.8846  -2.1804  -0.6576
 NZG  O2  O  O     0  -0.437  -2.6731  -2.0644   0.1543
 NZG  O3  O  OH1   0  -0.594  -3.9407  -0.2478  -0.0944
 NZG  H1  H  HNH1  0   0.417   2.7525   0.5207   0.6784
 NZG  H2  H  HCR6  0   0.289  -0.2426  -1.5462   0.2945
 NZG  H3  H  HCR6  0   0.280  -2.7649   1.8808  -0.2484
 NZG  H4  H  HCR6  0   0.294  -0.7749   3.3372  -0.2367
 NZG  H5  H  HCH3  0   0.255   4.5538  -0.6337   0.4790
 NZG  H6  H  HCH3  0   0.277   4.1683  -2.3045   0.8992
 NZG  H7  H  HCH3  0   0.273   4.5253  -1.8862  -0.7695
 NZG  H8  H  HOH1  0   0.489  -4.6636  -0.8922  -0.0701
 NZG  C9  C  C     0   0.541  -2.7766  -0.8671   0.0340
 NZG  C1  C  CH3   0  -0.782   4.0421  -1.5320   0.1397

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
 NZG  C7  C6  aromatic  1.385  0.020  1.385
 NZG  C7  C8  aromatic  1.377  0.020  1.377
 NZG  F1  C8  single    1.339  0.020  1.339
 NZG  C6  C5  aromatic  1.392  0.020  1.392
 NZG  C8  C3  aromatic  1.395  0.020  1.395
 NZG  O2  C9  double    1.208  0.020  1.208
 NZG  C5  C9  single    1.484  0.020  1.484
 NZG  C5  C4  aromatic  1.393  0.020  1.393
 NZG  C3  C4  aromatic  1.389  0.020  1.389
 NZG  C3  N1  single    1.396  0.020  1.396
 NZG  C9  O3  single    1.325  0.020  1.325
 NZG  N1  C2  single    1.362  0.020  1.362
 NZG  O1  C2  double    1.217  0.020  1.217
 NZG  C2  C1  single    1.506  0.020  1.506
 NZG  N1  H1  single    0.860  0.020  1.020
 NZG  C4  H2  single    0.930  0.020  1.080
 NZG  C6  H3  single    0.930  0.020  1.080
 NZG  C7  H4  single    0.930  0.020  1.080
 NZG  C1  H5  single    0.970  0.020  1.090
 NZG  C1  H6  single    0.970  0.020  1.090
 NZG  C1  H7  single    0.970  0.020  1.090
 NZG  O3  H8  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
 NZG  H1  N1  C3  116.37  3.000
 NZG  H1  N1  C2  116.71  3.000
 NZG  C3  N1  C2  126.55  3.000
 NZG  H2  C4  C3  119.90  3.000
 NZG  H2  C4  C5  119.40  3.000
 NZG  C3  C4  C5  120.70  3.000
 NZG  C9  C5  C6  122.03  3.000
 NZG  C9  C5  C4  117.58  3.000
 NZG  C6  C5  C4  120.39  3.000
 NZG  H3  C6  C7  118.96  3.000
 NZG  H3  C6  C5  121.40  3.000
 NZG  C7  C6  C5  119.64  3.000
 NZG  H4  C7  C8  119.89  3.000
 NZG  H4  C7  C6  121.08  3.000
 NZG  C8  C7  C6  119.03  3.000
 NZG  F1  C8  C3  117.98  3.000
 NZG  C3  C8  C7  122.89  3.000
 NZG  F1  C8  C7  119.13  3.000
 NZG  O1  C2  C1  122.40  3.000
 NZG  C1  C2  N1  114.35  3.000
 NZG  O1  C2  N1  123.24  3.000
 NZG  C8  C3  C4  117.33  3.000
 NZG  C4  C3  N1  124.24  3.000
 NZG  C8  C3  N1  118.42  3.000
 NZG  H8  O3  C9  110.01  3.000
 NZG  O3  C9  O2  123.26  3.000
 NZG  O3  C9  C5  112.87  3.000
 NZG  O2  C9  C5  123.87  3.000
 NZG  H7  C1  H6  107.44  3.000
 NZG  H7  C1  H5  108.68  3.000
 NZG  H6  C1  H5  108.24  3.000
 NZG  H7  C1  C2  109.38  3.000
 NZG  H6  C1  C2  109.10  3.000
 NZG  H5  C1  C2  113.81  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
 NZG  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 NZG  CONST_02  C7  C8  C3  C4    0.00   0.0  0
 NZG  CONST_03  C8  C7  C6  C5    0.00   0.0  0
 NZG  CONST_04  C8  C3  C4  C5    0.00   0.0  0
 NZG  CONST_05  C3  C8  C7  C6    0.00   0.0  0
 NZG  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 NZG  CONST_07  C7  C8  C3  N1  180.00   0.0  0
 NZG  CONST_08  C5  C4  C3  N1  180.00   0.0  0
 NZG  CONST_09  F1  C8  C3  C4  180.00   0.0  0
 NZG  CONST_10  F1  C8  C7  C6  180.00   0.0  0
 NZG  CONST_11  C9  C5  C6  C7  180.00   0.0  0
 NZG  CONST_12  C9  C5  C4  C3  180.00   0.0  0
 NZG  CONST_13  H3  C6  C5  C4  180.00   0.0  0
 NZG  CONST_14  H4  C7  C6  C5  180.00   0.0  0
 NZG  CONST_15  H2  C4  C5  C6  180.00   0.0  0
 NZG  CONST_19  C3  N1  C2  C1  180.00   0.0  0
 NZG  CONST_20  O1  C2  N1  C3    0.00   0.0  0
 NZG  CONST_21  H8  O3  C9  C5  180.00   0.0  0
 NZG  Var_01    O2  C9  C5  C4   -0.84  30.0  2
 NZG  Var_02    H5  C1  C2  N1   -9.82  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
 NZG  plan-1  N1  0.020
 NZG  plan-1  C4  0.020
 NZG  plan-1  C5  0.020
 NZG  plan-1  C6  0.020
 NZG  plan-1  C7  0.020
 NZG  plan-1  C8  0.020
 NZG  plan-1  C3  0.020
 NZG  plan-1  F1  0.020
 NZG  plan-1  H2  0.020
 NZG  plan-1  H3  0.020
 NZG  plan-1  H4  0.020
 NZG  plan-1  C9  0.020
 NZG  plan-2  N1  0.020
 NZG  plan-2  C2  0.020
 NZG  plan-2  C3  0.020
 NZG  plan-2  O1  0.020
 NZG  plan-2  H1  0.020
 NZG  plan-2  C1  0.020
 NZG  plan-3  C5  0.020
 NZG  plan-3  O2  0.020
 NZG  plan-3  O3  0.020
 NZG  plan-3  H8  0.020
 NZG  plan-3  C9  0.020

