# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 12:31:07 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  25  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   0.539  -0.0829   0.0522  -3.3762
 ST2  O1'   O  O     0  -0.438   0.8756   0.2403  -4.0865
 ST2  O2'   O  OH1   0  -0.593  -1.3208  -0.0367  -3.8408
 ST2  C1    C  CR6   0  -0.067  -0.0013  -0.1023  -1.8995
 ST2  C2    C  CR16  0  -0.385   1.2498   0.0001  -1.3124
 ST2  C3    C  CR6   0   0.321   1.3912  -0.1304   0.0730
 ST2  N3    N  NH2   0  -0.852   2.6278  -0.0753   0.6588
 ST2  C4    C  CR6   0   0.176   0.2494  -0.3731   0.8492
 ST2  N4    N  NH1   0  -0.715   0.3754  -0.5166   2.2451
 ST2  C4'   C  C     0   0.496  -0.0550   0.4253   3.1236
 ST2  O4'   O  O     0  -0.474  -0.5353   1.4831   2.7604
 ST2  CM4   C  CH3   0  -0.787   0.1319   0.0493   4.5714
 ST2  C5    C  CR6   0   0.369  -1.0036  -0.4819   0.2436
 ST2  O5    O  OH1   0  -0.615  -2.0496  -0.7299   1.0470
 ST2  C6    C  CR16  0  -0.454  -1.1387  -0.3434  -1.1329
 ST2  HO2'  H  HOH1  0   0.488  -1.3197   0.0668  -4.8040
 ST2  H2    H  HCR6  0   0.265   2.1256   0.1877  -1.9198
 ST2  HN31  H  HNH2  0   0.388   3.3470   0.3926   0.1324
 ST2  HN32  H  HNH2  0   0.381   2.6540   0.1466   1.6407
 ST2  HN4   H  HNH1  0   0.408   0.7688  -1.3736   2.6058
 ST2  HM41  H  HCH3  0   0.263  -0.2418   0.8380   5.2187
 ST2  HM42  H  HCH3  0   0.267  -0.3944  -0.8771   4.8043
 ST2  HM43  H  HCH3  0   0.268   1.1880  -0.1134   4.7917
 ST2  HO5   H  HOH1  0   0.478  -2.8609  -0.7804   0.5291
 ST2  H6    H  HCR6  0   0.275  -2.1172  -0.4312  -1.5871

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'   double    1.208  0.020  1.208
 ST2  C'   O2'   single    1.325  0.020  1.325
 ST2  C'   C1    single    1.487  0.020  1.487
 ST2  O2'  HO2'  single    0.850  0.020  0.980
 ST2  C1   C2    aromatic  1.386  0.020  1.386
 ST2  C1   C6    aromatic  1.393  0.020  1.393
 ST2  C2   C3    aromatic  1.399  0.020  1.399
 ST2  C2   H2    single    0.930  0.020  1.080
 ST2  C3   N3    single    1.369  0.020  1.369
 ST2  C3   C4    aromatic  1.402  0.020  1.402
 ST2  N3   HN31  single    0.890  0.020  1.040
 ST2  N3   HN32  single    0.890  0.020  1.040
 ST2  C4   N4    single    1.409  0.020  1.409
 ST2  C4   C5    aromatic  1.396  0.020  1.396
 ST2  N4   C4'   single    1.358  0.020  1.358
 ST2  N4   HN4   single    0.860  0.020  1.020
 ST2  C4'  O4'   double    1.217  0.020  1.217
 ST2  C4'  CM4   single    1.507  0.020  1.507
 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    1.342  0.020  1.342
 ST2  C5   C6    aromatic  1.390  0.020  1.390
 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'   113.11  3.000
 ST2  C1    C'   O1'   123.83  3.000
 ST2  O2'   C'   O1'   123.06  3.000
 ST2  HO2'  O2'  C'    109.90  3.000
 ST2  C6    C1   C2    121.12  3.000
 ST2  C6    C1   C'    121.32  3.000
 ST2  C2    C1   C'    117.55  3.000
 ST2  H2    C2   C3    119.36  3.000
 ST2  H2    C2   C1    120.37  3.000
 ST2  C3    C2   C1    120.27  3.000
 ST2  C4    C3   N3    120.37  3.000
 ST2  C4    C3   C2    118.83  3.000
 ST2  N3    C3   C2    120.75  3.000
 ST2  HN32  N3   HN31  112.88  3.000
 ST2  HN32  N3   C3    116.71  3.000
 ST2  HN31  N3   C3    116.11  3.000
 ST2  C5    C4   N4    120.14  3.000
 ST2  C5    C4   C3    120.29  3.000
 ST2  N4    C4   C3    119.56  3.000
 ST2  HN4   N4   C4'   118.76  3.000
 ST2  HN4   N4   C4    118.38  3.000
 ST2  C4'   N4   C4    122.82  3.000
 ST2  CM4   C4'  O4'   123.53  3.000
 ST2  CM4   C4'  N4    114.14  3.000
 ST2  O4'   C4'  N4    122.33  3.000
 ST2  HM43  CM4  HM42  107.30  3.000
 ST2  HM43  CM4  HM41  108.72  3.000
 ST2  HM42  CM4  HM41  108.86  3.000
 ST2  HM43  CM4  C4'   110.56  3.000
 ST2  HM42  CM4  C4'   110.93  3.000
 ST2  HM41  CM4  C4'   110.39  3.000
 ST2  C6    C5   O5    122.38  3.000
 ST2  C6    C5   C4    120.60  3.000
 ST2  O5    C5   C4    117.02  3.000
 ST2  HO5   O5   C5    110.13  3.000
 ST2  H6    C6   C5    119.69  3.000
 ST2  H6    C6   C1    121.42  3.000
 ST2  C5    C6   C1    118.88  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  CONST_24  HO2'  O2'  C'   C1    180.00   0.0  0
 ST2  Var_01    C2    C1   C'   O1'     1.15  30.0  2
 ST2  Var_02    HM41  CM4  C4'  N4   -179.36  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
 ST2  plan-4  HO2'  0.020

