# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 06:36:28 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-(acetylamino)-3-amino-5-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1c(N)cc(cc1O)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
 ST2  ST2  '4-(acetylamino)-3-amino-5-hydroxybenzoic acid'  ligand  24  15  .  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_ST2
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
 ST2  C'    C  C      0   0.401  -0.0334   0.1631  -3.4602
 ST2  O1'   O  O      0  -0.592   1.0524   0.3448  -4.0432
 ST2  O2'   O  OC    -1  -0.592  -1.1644   0.1392  -3.9820
 ST2  C1    C  C      0  -0.084   0.0261  -0.0524  -1.9485
 ST2  C2    C  C1     0  -0.420   1.2463  -0.0083  -1.2895
 ST2  C3    C  C      0   0.320   1.3235  -0.1923   0.0942
 ST2  N3    N  NH2    0  -0.857   2.5399  -0.1975   0.7368
 ST2  C4    C  C      0   0.111   0.1412  -0.4297   0.8077
 ST2  N4    N  NH1    0  -0.737   0.1715  -0.6053   2.2123
 ST2  C4'   C  C      0   0.488  -0.0142   0.4267   3.0813
 ST2  O4'   O  O      0  -0.466  -0.3095   1.5463   2.7060
 ST2  CM4   C  CH3    0  -0.780   0.1846   0.0811   4.5335
 ST2  C5    C  C      0   0.365  -1.0823  -0.4847   0.1371
 ST2  O5    O  OH1    0  -0.629  -2.2279  -0.7199   0.8053
 ST2  C6    C  C1     0  -0.443  -1.1442  -0.2956  -1.2369
 ST2  H2    H  H      0   0.242   2.1519   0.1771  -1.8529
 ST2  HN31  H  HNH2   0   0.382   3.2811   0.2905   0.2610
 ST2  HN32  H  HNH2   0   0.375   2.5315  -0.0015   1.7242
 ST2  HN4   H  HNH1   0   0.410   0.4797  -1.4933   2.5810
 ST2  HM41  H  HCH3   0   0.269  -0.6278   0.4987   5.1260
 ST2  HM42  H  HCH3   0   0.253   0.2421  -0.9895   4.7199
 ST2  HM43  H  HCH3   0   0.274   1.1118   0.5383   4.8821
 ST2  HO5   H  HOH1   0   0.467  -2.0288  -0.9276   1.7272
 ST2  H6    H  H      0   0.242  -2.0973  -0.3386  -1.7466

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
 ST2  C'   O1'   deloc     1.246  0.020  1.246
 ST2  C'   O2'   deloc     1.246  0.020  1.246
 ST2  C'   C1    single    1.528  0.020  1.528
 ST2  C1   C2    aromatic  1.388  0.020  1.388
 ST2  C1   C6    aromatic  1.391  0.020  1.391
 ST2  C2   C3    aromatic  1.398  0.020  1.398
 ST2  C2   H2    single    0.930  0.020  1.080
 ST2  C3   N3    single    1.376  0.020  1.376
 ST2  C3   C4    aromatic  1.401  0.020  1.401
 ST2  N3   HN31  single    0.890  0.020  1.040
 ST2  N3   HN32  single    0.890  0.020  1.040
 ST2  C4   N4    single    1.416  0.020  1.416
 ST2  C4   C5    aromatic  1.396  0.020  1.396
 ST2  N4   C4'   single    1.362  0.020  1.362
 ST2  N4   HN4   single    0.860  0.020  1.020
 ST2  C4'  O4'   double    1.217  0.020  1.217
 ST2  C4'  CM4   single    1.506  0.020  1.506
 ST2  CM4  HM41  single    0.970  0.020  1.090
 ST2  CM4  HM42  single    0.970  0.020  1.090
 ST2  CM4  HM43  single    0.970  0.020  1.090
 ST2  C5   O5    single    1.347  0.020  1.347
 ST2  C5   C6    aromatic  1.388  0.020  1.388
 ST2  O5   HO5   single    0.850  0.020  0.980
 ST2  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
 ST2  C1    C'   O2'   116.55  3.000
 ST2  C1    C'   O1'   116.71  3.000
 ST2  O2'   C'   O1'   126.74  3.000
 ST2  C6    C1   C2    120.16  3.000
 ST2  C6    C1   C'    119.86  3.000
 ST2  C2    C1   C'    119.97  3.000
 ST2  H2    C2   C3    119.44  3.000
 ST2  H2    C2   C1    119.60  3.000
 ST2  C3    C2   C1    120.96  3.000
 ST2  C4    C3   N3    120.50  3.000
 ST2  C4    C3   C2    118.67  3.000
 ST2  N3    C3   C2    120.77  3.000
 ST2  HN32  N3   HN31  112.04  3.000
 ST2  HN32  N3   C3    116.75  3.000
 ST2  HN31  N3   C3    115.36  3.000
 ST2  C5    C4   N4    119.36  3.000
 ST2  C5    C4   C3    120.10  3.000
 ST2  N4    C4   C3    120.54  3.000
 ST2  HN4   N4   C4'   118.36  3.000
 ST2  HN4   N4   C4    118.55  3.000
 ST2  C4'   N4   C4    122.42  3.000
 ST2  CM4   C4'  O4'   122.71  3.000
 ST2  CM4   C4'  N4    115.06  3.000
 ST2  O4'   C4'  N4    122.23  3.000
 ST2  HM43  CM4  HM42  108.22  3.000
 ST2  HM43  CM4  HM41  107.43  3.000
 ST2  HM42  CM4  HM41  108.87  3.000
 ST2  HM43  CM4  C4'   108.92  3.000
 ST2  HM42  CM4  C4'   113.45  3.000
 ST2  HM41  CM4  C4'   109.77  3.000
 ST2  C6    C5   O5    118.48  3.000
 ST2  C6    C5   C4    120.60  3.000
 ST2  O5    C5   C4    120.93  3.000
 ST2  HO5   O5   C5    109.61  3.000
 ST2  H6    C6   C5    120.02  3.000
 ST2  H6    C6   C1    120.47  3.000
 ST2  C5    C6   C1    119.51  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
 ST2  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 ST2  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 ST2  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 ST2  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 ST2  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 ST2  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 ST2  CONST_07  C3    C2   C1   C'    180.00   0.0  0
 ST2  CONST_08  C5    C6   C1   C'    180.00   0.0  0
 ST2  CONST_09  N3    C3   C2   C1    180.00   0.0  0
 ST2  CONST_10  O5    C5   C6   C1    180.00   0.0  0
 ST2  CONST_11  N4    C4   C3   C2    180.00   0.0  0
 ST2  CONST_12  O5    C5   C4   C3    180.00   0.0  0
 ST2  CONST_13  C5    C4   C3   N3    180.00   0.0  0
 ST2  CONST_14  C6    C5   C4   N4    180.00   0.0  0
 ST2  CONST_15  H6    C6   C1   C2    180.00   0.0  0
 ST2  CONST_16  H2    C2   C3   C4    180.00   0.0  0
 ST2  CONST_22  O4'   C4'  N4   C4      0.00   0.0  0
 ST2  CONST_23  CM4   C4'  N4   C4    180.00   0.0  0
 ST2  Var_01    C2    C1   C'   O1'     1.50  30.0  2
 ST2  Var_02    HM41  CM4  C4'  N4   -134.39  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
 ST2  plan-1  C'    0.020
 ST2  plan-1  C1    0.020
 ST2  plan-1  C2    0.020
 ST2  plan-1  C3    0.020
 ST2  plan-1  N3    0.020
 ST2  plan-1  C4    0.020
 ST2  plan-1  N4    0.020
 ST2  plan-1  C5    0.020
 ST2  plan-1  O5    0.020
 ST2  plan-1  C6    0.020
 ST2  plan-1  H2    0.020
 ST2  plan-1  H6    0.020
 ST2  plan-2  C4    0.020
 ST2  plan-2  N4    0.020
 ST2  plan-2  C4'   0.020
 ST2  plan-2  O4'   0.020
 ST2  plan-2  CM4   0.020
 ST2  plan-2  HN4   0.020
 ST2  plan-3  C3    0.020
 ST2  plan-3  N3    0.020
 ST2  plan-3  HN31  0.020
 ST2  plan-3  HN32  0.020
 ST2  plan-4  C'    0.020
 ST2  plan-4  O1'   0.020
 ST2  plan-4  O2'   0.020
 ST2  plan-4  C1    0.020

