# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 20:36:59 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-(acetylamino)-3-[(hydroxyacetyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1NC(=O)CO)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
 ST5  ST5  '4-(acetylamino)-3-[(hydroxyacetyl)amino]benzoic acid'  ligand  30  18  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ST5
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
 ST5  C'    C  C     0   0.534   2.3858  -0.3174  -2.9571
 ST5  O1'   O  O     0  -0.441   1.7358  -0.6088  -3.9338
 ST5  O2'   O  OH1   0  -0.595   3.6775  -0.0220  -3.0071
 ST5  C1    C  CR6   0  -0.100   1.8288  -0.2490  -1.5888
 ST5  C2    C  CR16  0  -0.280   0.4728  -0.5091  -1.4126
 ST5  C3    C  CR6   0   0.273  -0.1024  -0.4629  -0.1592
 ST5  N3    N  NH1   0  -0.751  -1.4829  -0.7284  -0.0060
 ST5  C3'   C  C     0   0.475  -2.3867   0.2789   0.1515
 ST5  O3    O  O     0  -0.444  -2.0601   1.4337   0.3171
 ST5  CM3   C  CH2   0  -0.267  -3.8276  -0.1891   0.1167
 ST5  O3'   O  OH1   0  -0.655  -4.6559   0.9018   0.3826
 ST5  C4    C  CR6   0   0.358   0.6789  -0.1578   0.9701
 ST5  N4    N  NH1   0  -0.729   0.0520  -0.1939   2.2056
 ST5  C4'   C  C     0   0.523   0.4710   0.3177   3.3989
 ST5  O4    O  O     0  -0.460   1.5228   0.9094   3.5466
 ST5  CM4   C  CH3   0  -0.786  -0.4971   0.1075   4.5333
 ST5  C5    C  CR16  0  -0.310   2.0351   0.1216   0.7896
 ST5  C6    C  CR16  0  -0.254   2.5964   0.0748  -0.4736
 ST5  HO2'  H  HOH1  0   0.488   3.9924  -0.0751  -3.9216
 ST5  H2    H  HCR6  0   0.274  -0.1523  -0.7443  -2.2642
 ST5  HN3   H  HNH1  0   0.417  -1.8175  -1.6449  -0.2677
 ST5  HM31  H  HCH2  0   0.243  -4.0130  -0.6325  -0.8714
 ST5  HM32  H  HCH2  0   0.241  -3.9447  -1.0009   0.8468
 ST5  HO3   H  HOH1  0   0.464  -5.5663   0.5961   0.3388
 ST5  HN4   H  HNH1  0   0.412  -0.8527  -0.6418   2.2017
 ST5  HM41  H  HCH3  0   0.278  -0.8682   1.0764   4.8687
 ST5  HM42  H  HCH3  0   0.255  -1.3501  -0.5173   4.2768
 ST5  HM43  H  HCH3  0   0.276   0.0257  -0.3493   5.3725
 ST5  H5    H  HCR6  0   0.289   2.6615   0.3586   1.6331
 ST5  H6    H  HCR6  0   0.273   3.6524   0.2847  -0.5703

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
 ST5  C'   O1'   double    1.209  0.020  1.209
 ST5  C'   O2'   single    1.326  0.020  1.326
 ST5  C'   C1    single    1.479  0.020  1.479
 ST5  O2'  HO2'  single    0.850  0.020  0.980
 ST5  C1   C2    aromatic  1.392  0.020  1.392
 ST5  C1   C6    aromatic  1.392  0.020  1.392
 ST5  C2   C3    aromatic  1.380  0.020  1.380
 ST5  C2   H2    single    0.930  0.020  1.080
 ST5  C3   N3    single    1.414  0.020  1.414
 ST5  C3   C4    aromatic  1.407  0.020  1.407
 ST5  N3   C3'   single    1.362  0.020  1.362
 ST5  N3   HN3   single    0.860  0.020  1.020
 ST5  C3'  O3    double    1.212  0.020  1.212
 ST5  C3'  CM3   single    1.515  0.020  1.515
 ST5  CM3  O3'   single    1.395  0.020  1.395
 ST5  CM3  HM31  single    0.970  0.020  1.090
 ST5  CM3  HM32  single    0.970  0.020  1.090
 ST5  O3'  HO3   single    0.850  0.020  0.980
 ST5  C4   N4    single    1.386  0.020  1.386
 ST5  C4   C5    aromatic  1.396  0.020  1.396
 ST5  N4   C4'   single    1.364  0.020  1.364
 ST5  N4   HN4   single    0.860  0.020  1.020
 ST5  C4'  O4    double    1.216  0.020  1.216
 ST5  C4'  CM4   single    1.506  0.020  1.506
 ST5  CM4  HM41  single    0.970  0.020  1.090
 ST5  CM4  HM42  single    0.970  0.020  1.090
 ST5  CM4  HM43  single    0.970  0.020  1.090
 ST5  C5   C6    aromatic  1.383  0.020  1.383
 ST5  C5   H5    single    0.930  0.020  1.080
 ST5  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
 ST5  C1    C'   O2'   113.05  3.000
 ST5  C1    C'   O1'   123.79  3.000
 ST5  O2'   C'   O1'   123.16  3.000
 ST5  HO2'  O2'  C'    109.88  3.000
 ST5  C6    C1   C2    118.63  3.000
 ST5  C6    C1   C'    122.98  3.000
 ST5  C2    C1   C'    118.39  3.000
 ST5  H2    C2   C3    118.77  3.000
 ST5  H2    C2   C1    120.24  3.000
 ST5  C3    C2   C1    120.99  3.000
 ST5  C4    C3   N3    119.73  3.000
 ST5  C4    C3   C2    120.33  3.000
 ST5  N3    C3   C2    119.94  3.000
 ST5  HN3   N3   C3'   118.74  3.000
 ST5  HN3   N3   C3    117.75  3.000
 ST5  C3'   N3   C3    121.42  3.000
 ST5  CM3   C3'  O3    123.63  3.000
 ST5  CM3   C3'  N3    113.57  3.000
 ST5  O3    C3'  N3    122.80  3.000
 ST5  HM32  CM3  HM31  106.35  3.000
 ST5  HM32  CM3  O3'   112.83  3.000
 ST5  HM31  CM3  O3'   112.75  3.000
 ST5  HM32  CM3  C3'   108.33  3.000
 ST5  HM31  CM3  C3'   107.80  3.000
 ST5  O3'   CM3  C3'   108.58  3.000
 ST5  HO3   O3'  CM3   107.75  3.000
 ST5  C5    C4   N4    124.04  3.000
 ST5  C5    C4   C3    118.62  3.000
 ST5  N4    C4   C3    117.31  3.000
 ST5  HN4   N4   C4'   116.43  3.000
 ST5  HN4   N4   C4    114.42  3.000
 ST5  C4'   N4   C4    129.13  3.000
 ST5  CM4   C4'  O4    122.17  3.000
 ST5  CM4   C4'  N4    114.15  3.000
 ST5  O4    C4'  N4    123.67  3.000
 ST5  HM43  CM4  HM42  108.49  3.000
 ST5  HM43  CM4  HM41  107.40  3.000
 ST5  HM42  CM4  HM41  108.42  3.000
 ST5  HM43  CM4  C4'   109.29  3.000
 ST5  HM42  CM4  C4'   113.98  3.000
 ST5  HM41  CM4  C4'   109.06  3.000
 ST5  H5    C5   C6    119.12  3.000
 ST5  H5    C5   C4    120.51  3.000
 ST5  C6    C5   C4    120.36  3.000
 ST5  H6    C6   C5    118.14  3.000
 ST5  H6    C6   C1    120.81  3.000
 ST5  C5    C6   C1    121.05  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
 ST5  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 ST5  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 ST5  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 ST5  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 ST5  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 ST5  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 ST5  CONST_07  C3    C2   C1   C'    180.00   0.0  0
 ST5  CONST_08  C5    C6   C1   C'    180.00   0.0  0
 ST5  CONST_09  N3    C3   C2   C1    180.00   0.0  0
 ST5  CONST_10  N4    C4   C3   C2    180.00   0.0  0
 ST5  CONST_11  C5    C4   C3   N3    180.00   0.0  0
 ST5  CONST_12  C6    C5   C4   N4    180.00   0.0  0
 ST5  CONST_13  H5    C5   C6   C1    180.00   0.0  0
 ST5  CONST_14  H6    C6   C1   C2    180.00   0.0  0
 ST5  CONST_15  H2    C2   C3   C4    180.00   0.0  0
 ST5  CONST_21  HN4   N4   C4   C3      0.00   0.0  0
 ST5  CONST_22  O3    C3'  N3   C3      0.00   0.0  0
 ST5  CONST_23  CM3   C3'  N3   C3    180.00   0.0  0
 ST5  CONST_24  O4    C4'  N4   C4      0.00   0.0  0
 ST5  CONST_25  CM4   C4'  N4   C4    180.00   0.0  0
 ST5  CONST_26  HO2'  O2'  C'   C1    180.00   0.0  0
 ST5  Var_01    C2    C1   C'   O1'    -1.28  30.0  2
 ST5  Var_02    O3'   CM3  C3'  N3    175.77  30.0  3
 ST5  Var_03    HM41  CM4  C4'  N4   -114.97  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
 ST5  plan-1  C'    0.020
 ST5  plan-1  C1    0.020
 ST5  plan-1  C2    0.020
 ST5  plan-1  C3    0.020
 ST5  plan-1  N3    0.020
 ST5  plan-1  C4    0.020
 ST5  plan-1  N4    0.020
 ST5  plan-1  C5    0.020
 ST5  plan-1  C6    0.020
 ST5  plan-1  H2    0.020
 ST5  plan-1  H5    0.020
 ST5  plan-1  H6    0.020
 ST5  plan-2  C3    0.020
 ST5  plan-2  N3    0.020
 ST5  plan-2  C3'   0.020
 ST5  plan-2  O3    0.020
 ST5  plan-2  CM3   0.020
 ST5  plan-2  HN3   0.020
 ST5  plan-3  C4    0.020
 ST5  plan-3  N4    0.020
 ST5  plan-3  C4'   0.020
 ST5  plan-3  O4    0.020
 ST5  plan-3  CM4   0.020
 ST5  plan-3  HN4   0.020
 ST5  plan-4  C'    0.020
 ST5  plan-4  O1'   0.020
 ST5  plan-4  O2'   0.020
 ST5  plan-4  C1    0.020
 ST5  plan-4  HO2'  0.020

