# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 17:02:27 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-{[2-(acetylamino)-5-carboxyphenyl]amino}-2-oxoethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])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
 ST6  ST6  2-{[2-(acetylamino)-5-carboxyphenyl]amino}-2-oxoethanaminium  ligand  32  18  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ST6
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
 ST6  C'    C  C     0   0.553  49.4839  -20.1073  -22.8427
 ST6  O1'   O  O     0  -0.426  49.5643  -20.3428  -24.0213
 ST6  O2'   O  OH1   0  -0.583  50.2312  -19.1408  -22.3229
 ST6  C1    C  CR6   0  -0.118  48.5768  -20.8568  -21.9322
 ST6  C2    C  CR16  0  -0.281  48.0738  -22.0763  -22.3749
 ST6  C3    C  CR6   0   0.303  47.2169  -22.8215  -21.5864
 ST6  N3    N  NH1   0  -0.733  46.6720  -24.0203  -22.0991
 ST6  C3'   C  C     0   0.529  45.4662  -24.0426  -22.6875
 ST6  O3    O  O     0  -0.454  44.7838  -23.0608  -22.9060
 ST6  CM3   C  CH2   0  -0.431  44.9908  -25.4355  -23.0572
 ST6  N3'   N  NT3   1  -0.768  43.8188  -25.3412  -23.9441
 ST6  C4    C  CR6   0   0.360  46.8469  -22.3542  -20.3219
 ST6  N4    N  NH1   0  -0.723  45.9825  -23.0802  -19.4977
 ST6  C4'   C  C     0   0.493  46.2165  -24.3593  -19.0772
 ST6  O4    O  O     0  -0.460  47.1628  -25.0128  -19.4719
 ST6  CM4   C  CH3   0  -0.786  45.2016  -24.8699  -18.0912
 ST6  C5    C  CR16  0  -0.306  47.3202  -21.1178  -19.8952
 ST6  C6    C  CR16  0  -0.278  48.1705  -20.3733  -20.6912
 ST6  HO2'  H  HOH1  0   0.494  50.1916  -19.0991  -21.3594
 ST6  H2    H  HCR6  0   0.282  48.3414  -22.4562  -23.3520
 ST6  HN3   H  HNH1  0   0.423  47.1527  -24.8877  -21.9058
 ST6  HM31  H  HCH2  0   0.338  44.6911  -25.9847  -22.1650
 ST6  HM32  H  HCH2  0   0.335  45.7607  -26.0083  -23.5696
 ST6  HN31  H  HNT3  0   0.474  43.0712  -24.7819  -23.5327
 ST6  HN32  H  HNT3  0   0.487  43.4349  -26.2660  -24.1363
 ST6  HN33  H  HNT3  0   0.478  44.0496  -24.9206  -24.8441
 ST6  HN4   H  HNH1  0   0.420  45.2997  -22.5432  -18.9832
 ST6  HM41  H  HCH3  0   0.270  45.4239  -25.8975  -17.8185
 ST6  HM42  H  HCH3  0   0.274  45.2047  -24.2576  -17.1879
 ST6  HM43  H  HCH3  0   0.273  44.1963  -24.8220  -18.5111
 ST6  H5    H  HCR6  0   0.289  47.0218  -20.7392  -18.9266
 ST6  H6    H  HCR6  0   0.273  48.4911  -19.4087  -20.3178

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
 ST6  C'   O1'   double    1.205  0.020  1.205
 ST6  C'   O2'   single    1.328  0.020  1.328
 ST6  C'   C1    single    1.488  0.020  1.488
 ST6  O2'  HO2'  single    0.850  0.020  0.980
 ST6  C1   C2    aromatic  1.391  0.020  1.391
 ST6  C1   C6    aromatic  1.392  0.020  1.392
 ST6  C2   C3    aromatic  1.382  0.020  1.382
 ST6  C2   H2    single    0.930  0.020  1.080
 ST6  C3   N3    single    1.413  0.020  1.413
 ST6  C3   C4    aromatic  1.398  0.020  1.398
 ST6  N3   C3'   single    1.342  0.020  1.342
 ST6  N3   HN3   single    0.860  0.020  1.020
 ST6  C3'  O3    double    1.215  0.020  1.215
 ST6  C3'  CM3   single    1.517  0.020  1.517
 ST6  CM3  N3'   single    1.473  0.020  1.473
 ST6  CM3  HM31  single    0.970  0.020  1.090
 ST6  CM3  HM32  single    0.970  0.020  1.090
 ST6  N3'  HN31  single    0.890  0.020  1.040
 ST6  N3'  HN32  single    0.890  0.020  1.040
 ST6  N3'  HN33  single    0.890  0.020  1.040
 ST6  C4   N4    single    1.398  0.020  1.398
 ST6  C4   C5    aromatic  1.391  0.020  1.391
 ST6  N4   C4'   single    1.367  0.020  1.367
 ST6  N4   HN4   single    0.860  0.020  1.020
 ST6  C4'  O4    double    1.216  0.020  1.216
 ST6  C4'  CM4   single    1.504  0.020  1.504
 ST6  CM4  HM41  single    0.970  0.020  1.090
 ST6  CM4  HM42  single    0.970  0.020  1.090
 ST6  CM4  HM43  single    0.970  0.020  1.090
 ST6  C5   C6    aromatic  1.382  0.020  1.382
 ST6  C5   H5    single    0.930  0.020  1.080
 ST6  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
 ST6  C1    C'   O2'   118.06  3.000
 ST6  C1    C'   O1'   122.75  3.000
 ST6  O2'   C'   O1'   119.19  3.000
 ST6  HO2'  O2'  C'    113.52  3.000
 ST6  C6    C1   C2    118.84  3.000
 ST6  C6    C1   C'    123.25  3.000
 ST6  C2    C1   C'    117.85  3.000
 ST6  H2    C2   C3    118.63  3.000
 ST6  H2    C2   C1    120.37  3.000
 ST6  C3    C2   C1    121.00  3.000
 ST6  C4    C3   N3    120.64  3.000
 ST6  C4    C3   C2    119.99  3.000
 ST6  N3    C3   C2    119.30  3.000
 ST6  HN3   N3   C3'   119.81  3.000
 ST6  HN3   N3   C3    118.39  3.000
 ST6  C3'   N3   C3    121.31  3.000
 ST6  CM3   C3'  O3    121.45  3.000
 ST6  CM3   C3'  N3    113.81  3.000
 ST6  O3    C3'  N3    124.74  3.000
 ST6  HM32  CM3  HM31  108.36  3.000
 ST6  HM32  CM3  N3'   108.26  3.000
 ST6  HM31  CM3  N3'   107.84  3.000
 ST6  HM32  CM3  C3'   112.11  3.000
 ST6  HM31  CM3  C3'   110.44  3.000
 ST6  N3'   CM3  C3'   109.71  3.000
 ST6  HN33  N3'  HN32  107.03  3.000
 ST6  HN33  N3'  HN31  107.19  3.000
 ST6  HN32  N3'  HN31  107.30  3.000
 ST6  HN33  N3'  CM3   112.19  3.000
 ST6  HN32  N3'  CM3   110.80  3.000
 ST6  HN31  N3'  CM3   112.05  3.000
 ST6  C5    C4   N4    119.43  3.000
 ST6  C5    C4   C3    118.98  3.000
 ST6  N4    C4   C3    121.56  3.000
 ST6  HN4   N4   C4'   117.18  3.000
 ST6  HN4   N4   C4    116.27  3.000
 ST6  C4'   N4   C4    124.17  3.000
 ST6  CM4   C4'  O4    123.74  3.000
 ST6  CM4   C4'  N4    113.82  3.000
 ST6  O4    C4'  N4    122.44  3.000
 ST6  HM43  CM4  HM42  107.26  3.000
 ST6  HM43  CM4  HM41  109.08  3.000
 ST6  HM42  CM4  HM41  108.81  3.000
 ST6  HM43  CM4  C4'   110.77  3.000
 ST6  HM42  CM4  C4'   110.50  3.000
 ST6  HM41  CM4  C4'   110.34  3.000
 ST6  H5    C5   C6    119.78  3.000
 ST6  H5    C5   C4    119.46  3.000
 ST6  C6    C5   C4    120.76  3.000
 ST6  H6    C6   C5    117.60  3.000
 ST6  H6    C6   C1    122.02  3.000
 ST6  C5    C6   C1    120.37  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
 ST6  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 ST6  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 ST6  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 ST6  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 ST6  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 ST6  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 ST6  CONST_07  C3    C2   C1   C'    180.00   0.0  0
 ST6  CONST_08  C5    C6   C1   C'    180.00   0.0  0
 ST6  CONST_09  N3    C3   C2   C1    180.00   0.0  0
 ST6  CONST_10  N4    C4   C3   C2    180.00   0.0  0
 ST6  CONST_11  C5    C4   C3   N3    180.00   0.0  0
 ST6  CONST_12  C6    C5   C4   N4    180.00   0.0  0
 ST6  CONST_13  H5    C5   C6   C1    180.00   0.0  0
 ST6  CONST_14  H6    C6   C1   C2    180.00   0.0  0
 ST6  CONST_15  H2    C2   C3   C4    180.00   0.0  0
 ST6  CONST_22  O3    C3'  N3   C3      0.00   0.0  0
 ST6  CONST_23  CM3   C3'  N3   C3    180.00   0.0  0
 ST6  CONST_24  O4    C4'  N4   C4      0.00   0.0  0
 ST6  CONST_25  CM4   C4'  N4   C4    180.00   0.0  0
 ST6  CONST_26  HO2'  O2'  C'   C1      0.00   0.0  0
 ST6  Var_01    C2    C1   C'   O1'    16.97  30.0  2
 ST6  Var_02    N3'   CM3  C3'  N3   -167.82  30.0  3
 ST6  Var_03    HN31  N3'  CM3  C3'   -55.16  30.0  3
 ST6  Var_04    HM41  CM4  C4'  N4    178.31  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
 ST6  plan-1  C'    0.020
 ST6  plan-1  C1    0.020
 ST6  plan-1  C2    0.020
 ST6  plan-1  C3    0.020
 ST6  plan-1  N3    0.020
 ST6  plan-1  C4    0.020
 ST6  plan-1  N4    0.020
 ST6  plan-1  C5    0.020
 ST6  plan-1  C6    0.020
 ST6  plan-1  H2    0.020
 ST6  plan-1  H5    0.020
 ST6  plan-1  H6    0.020
 ST6  plan-2  C3    0.020
 ST6  plan-2  N3    0.020
 ST6  plan-2  C3'   0.020
 ST6  plan-2  O3    0.020
 ST6  plan-2  CM3   0.020
 ST6  plan-2  HN3   0.020
 ST6  plan-3  C4    0.020
 ST6  plan-3  N4    0.020
 ST6  plan-3  C4'   0.020
 ST6  plan-3  O4    0.020
 ST6  plan-3  CM4   0.020
 ST6  plan-3  HN4   0.020
 ST6  plan-4  C'    0.020
 ST6  plan-4  O1'   0.020
 ST6  plan-4  O2'   0.020
 ST6  plan-4  C1    0.020
 ST6  plan-4  HO2'  0.020

