# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 13:41:40 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-(acetylamino)-3-aminobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1N)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
 ST3  ST3  '4-(acetylamino)-3-aminobenzoic acid'  ligand  24  14  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ST3
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
 ST3  C'    C  C     0   0.530   0.1535   0.0423  -3.3234
 ST3  O1'   O  O     0  -0.442  -0.8289   0.1569  -4.0186
 ST3  O2'   O  OH1   0  -0.595   1.3839  -0.0057  -3.8169
 ST3  C1    C  CR6   0  -0.085   0.1156  -0.0581  -1.8458
 ST3  C2    C  CR16  0  -0.339  -1.1258   0.0001  -1.2201
 ST3  C3    C  CR6   0   0.266  -1.2424  -0.0843   0.1629
 ST3  N3    N  NH2   0  -0.858  -2.4773  -0.0722   0.7881
 ST3  C4    C  CR6   0   0.313  -0.0702  -0.2483   0.9260
 ST3  N4    N  NH1   0  -0.731  -0.2136  -0.4011   2.3110
 ST3  C4'   C  C     0   0.503   0.5617   0.1719   3.2723
 ST3  O4'   O  O     0  -0.468   1.5112   0.8892   3.0192
 ST3  CM4   C  CH3   0  -0.787   0.1126  -0.1266   4.6790
 ST3  C5    C  CR16  0  -0.279   1.1678  -0.2970   0.2976
 ST3  C6    C  CR16  0  -0.293   1.2698  -0.1985  -1.0798
 ST3  HO2'  H  HOH1  0   0.486   1.3523   0.0591  -4.7827
 ST3  H2    H  HCR6  0   0.268  -2.0225   0.1292  -1.8137
 ST3  HN31  H  HNH2  0   0.386  -3.2411   0.1888   0.1832
 ST3  HN32  H  HNH2  0   0.378  -2.5161   0.4603   1.6453
 ST3  HN4   H  HNH1  0   0.409  -1.0096  -0.9411   2.6193
 ST3  HM41  H  HCH3  0   0.268   0.9571  -0.0657   5.3607
 ST3  HM42  H  HCH3  0   0.277  -0.6237   0.6177   4.9885
 ST3  HM43  H  HCH3  0   0.258  -0.3502  -1.1078   4.7725
 ST3  H5    H  HCR6  0   0.272   2.0622  -0.4392   0.8858
 ST3  H6    H  HCR6  0   0.262   2.2471  -0.2484  -1.5380

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
 ST3  C'   O1'   double    1.209  0.020  1.209
 ST3  C'   O2'   single    1.327  0.020  1.327
 ST3  C'   C1    single    1.482  0.020  1.482
 ST3  O2'  HO2'  single    0.850  0.020  0.980
 ST3  C1   C2    aromatic  1.391  0.020  1.391
 ST3  C1   C6    aromatic  1.392  0.020  1.392
 ST3  C2   C3    aromatic  1.390  0.020  1.390
 ST3  C2   H2    single    0.930  0.020  1.080
 ST3  C3   N3    single    1.384  0.020  1.384
 ST3  C3   C4    aromatic  1.408  0.020  1.408
 ST3  N3   HN31  single    0.890  0.020  1.040
 ST3  N3   HN32  single    0.890  0.020  1.040
 ST3  C4   N4    single    1.401  0.020  1.401
 ST3  C4   C5    aromatic  1.389  0.020  1.389
 ST3  N4   C4'   single    1.361  0.020  1.361
 ST3  N4   HN4   single    0.860  0.020  1.020
 ST3  C4'  O4'   double    1.217  0.020  1.217
 ST3  C4'  CM4   single    1.507  0.020  1.507
 ST3  CM4  HM41  single    0.970  0.020  1.090
 ST3  CM4  HM42  single    0.970  0.020  1.090
 ST3  CM4  HM43  single    0.970  0.020  1.090
 ST3  C5   C6    aromatic  1.385  0.020  1.385
 ST3  C5   H5    single    0.930  0.020  1.080
 ST3  C6   H6    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
 ST3  C1    C'   O2'   113.10  3.000
 ST3  C1    C'   O1'   124.00  3.000
 ST3  O2'   C'   O1'   122.90  3.000
 ST3  HO2'  O2'  C'    109.78  3.000
 ST3  C6    C1   C2    119.77  3.000
 ST3  C6    C1   C'    122.30  3.000
 ST3  C2    C1   C'    117.93  3.000
 ST3  H2    C2   C3    118.88  3.000
 ST3  H2    C2   C1    119.82  3.000
 ST3  C3    C2   C1    121.30  3.000
 ST3  C4    C3   N3    119.93  3.000
 ST3  C4    C3   C2    118.44  3.000
 ST3  N3    C3   C2    121.57  3.000
 ST3  HN32  N3   HN31  110.09  3.000
 ST3  HN32  N3   C3    114.98  3.000
 ST3  HN31  N3   C3    114.02  3.000
 ST3  C5    C4   N4    122.32  3.000
 ST3  C5    C4   C3    120.05  3.000
 ST3  N4    C4   C3    117.60  3.000
 ST3  HN4   N4   C4'   117.27  3.000
 ST3  HN4   N4   C4    116.15  3.000
 ST3  C4'   N4   C4    126.44  3.000
 ST3  CM4   C4'  O4'   122.93  3.000
 ST3  CM4   C4'  N4    113.97  3.000
 ST3  O4'   C4'  N4    123.07  3.000
 ST3  HM43  CM4  HM42  107.66  3.000
 ST3  HM43  CM4  HM41  109.08  3.000
 ST3  HM42  CM4  HM41  107.93  3.000
 ST3  HM43  CM4  C4'   112.67  3.000
 ST3  HM42  CM4  C4'   109.31  3.000
 ST3  HM41  CM4  C4'   110.05  3.000
 ST3  H5    C5   C6    119.35  3.000
 ST3  H5    C5   C4    119.76  3.000
 ST3  C6    C5   C4    120.87  3.000
 ST3  H6    C6   C5    119.02  3.000
 ST3  H6    C6   C1    121.41  3.000
 ST3  C5    C6   C1    119.56  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
 ST3  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 ST3  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 ST3  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 ST3  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 ST3  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 ST3  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 ST3  CONST_07  C3    C2   C1   C'   180.00   0.0  0
 ST3  CONST_08  C5    C6   C1   C'   180.00   0.0  0
 ST3  CONST_09  N3    C3   C2   C1   180.00   0.0  0
 ST3  CONST_10  N4    C4   C3   C2   180.00   0.0  0
 ST3  CONST_11  C5    C4   C3   N3   180.00   0.0  0
 ST3  CONST_12  C6    C5   C4   N4   180.00   0.0  0
 ST3  CONST_13  H5    C5   C6   C1   180.00   0.0  0
 ST3  CONST_14  H6    C6   C1   C2   180.00   0.0  0
 ST3  CONST_15  H2    C2   C3   C4   180.00   0.0  0
 ST3  CONST_18  HN31  N3   C3   C2     0.00   0.0  0
 ST3  CONST_21  O4'   C4'  N4   C4     0.00   0.0  0
 ST3  CONST_22  CM4   C4'  N4   C4   180.00   0.0  0
 ST3  CONST_23  HO2'  O2'  C'   C1   180.00   0.0  0
 ST3  Var_01    C2    C1   C'   O1'   -0.84  30.0  2
 ST3  Var_02    HM41  CM4  C4'  N4   153.70  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
 ST3  plan-1  C'    0.020
 ST3  plan-1  C1    0.020
 ST3  plan-1  C2    0.020
 ST3  plan-1  C3    0.020
 ST3  plan-1  N3    0.020
 ST3  plan-1  C4    0.020
 ST3  plan-1  N4    0.020
 ST3  plan-1  C5    0.020
 ST3  plan-1  C6    0.020
 ST3  plan-1  H2    0.020
 ST3  plan-1  H5    0.020
 ST3  plan-1  H6    0.020
 ST3  plan-2  C4    0.020
 ST3  plan-2  N4    0.020
 ST3  plan-2  C4'   0.020
 ST3  plan-2  O4'   0.020
 ST3  plan-2  CM4   0.020
 ST3  plan-2  HN4   0.020
 ST3  plan-3  C3    0.020
 ST3  plan-3  N3    0.020
 ST3  plan-3  HN31  0.020
 ST3  plan-3  HN32  0.020
 ST3  plan-4  C'    0.020
 ST3  plan-4  O1'   0.020
 ST3  plan-4  O2'   0.020
 ST3  plan-4  C1    0.020
 ST3  plan-4  HO2'  0.020

