# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:21:36 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-[(2-azanyl-2-oxidanylidene-ethyl)amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CNCC[S](O)(=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
 LUQ  LUQ  '2-[(2-azanyl-2-oxidanylidene-ethyl)amino]ethanesulfonic acid'  ligand  20  11  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LUQ
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
 LUQ  C01  C  CH2    0  -0.259   0.1409  -0.3198   0.0120
 LUQ  C02  C  CH2    0  -0.646  -0.9681   0.7120  -0.0957
 LUQ  C08  C  CH2    0  -0.382   2.5183  -0.6216   0.0041
 LUQ  C09  C  C      0   0.492   3.8606   0.0778   0.1215
 LUQ  N07  N  NH1    0  -0.599   1.4359   0.3288  -0.0711
 LUQ  N11  N  NH2    0  -0.800   4.9144  -0.6716  -0.2314
 LUQ  O04  O  OS     0  -0.771  -2.6748  -0.5933   1.4059
 LUQ  O05  O  OS    -1  -0.767  -3.5500   1.1096  -0.1442
 LUQ  O06  O  OS     0  -0.770  -2.6948  -1.0316  -1.0174
 LUQ  O10  O  O      0  -0.490   3.9599   1.2232   0.5357
 LUQ  S03  S  S      0   1.393  -2.6113  -0.0131   0.0487
 LUQ  H1   H  HCH2   0   0.204   0.0208  -0.9011   0.9381
 LUQ  H2   H  HCH2   0   0.229   0.0543  -1.0277  -0.8158
 LUQ  H3   H  HCH2   0   0.259  -0.8809   1.4612   0.6951
 LUQ  H4   H  HCH2   0   0.262  -0.9177   1.2296  -1.0555
 LUQ  H5   H  HCH2   0   0.254   2.5068  -1.2573  -0.8858
 LUQ  H6   H  HCH2   0   0.237   2.4392  -1.3089   0.8643
 LUQ  H7   H  HNH1   0   0.344   1.5294   0.9905   0.6901
 LUQ  H9   H  HNH2   0   0.408   4.8105  -1.6226  -0.5412
 LUQ  H10  H  HNH2   0   0.401   5.8520  -0.3304  -0.0952

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
 LUQ  O10  C09  double  1.222  0.020  1.222
 LUQ  C08  N07  single  1.442  0.020  1.442
 LUQ  C08  C09  single  1.518  0.020  1.518
 LUQ  N07  C01  single  1.451  0.020  1.451
 LUQ  C09  N11  single  1.340  0.020  1.340
 LUQ  C01  C02  single  1.519  0.020  1.519
 LUQ  C02  S03  single  1.802  0.020  1.802
 LUQ  O04  S03  deloc   1.477  0.020  1.477
 LUQ  S03  O06  deloc   1.477  0.020  1.477
 LUQ  S03  O05  deloc   1.476  0.020  1.476
 LUQ  C01  H1   single  0.970  0.020  1.090
 LUQ  C01  H2   single  0.970  0.020  1.090
 LUQ  C02  H3   single  0.970  0.020  1.090
 LUQ  C02  H4   single  0.970  0.020  1.090
 LUQ  C08  H5   single  0.970  0.020  1.090
 LUQ  C08  H6   single  0.970  0.020  1.090
 LUQ  N07  H7   single  0.890  0.020  1.040
 LUQ  N11  H9   single  0.860  0.020  1.020
 LUQ  N11  H10  single  0.860  0.020  1.020

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
 LUQ  H2   C01  H1   106.67  3.000
 LUQ  H2   C01  N07  108.48  3.000
 LUQ  H1   C01  N07  112.46  3.000
 LUQ  H2   C01  C02  109.18  3.000
 LUQ  H1   C01  C02  109.82  3.000
 LUQ  N07  C01  C02  110.13  3.000
 LUQ  H4   C02  H3   107.91  3.000
 LUQ  H4   C02  S03  107.66  3.000
 LUQ  H3   C02  S03  106.90  3.000
 LUQ  H4   C02  C01  110.54  3.000
 LUQ  H3   C02  C01  110.87  3.000
 LUQ  S03  C02  C01  112.76  3.000
 LUQ  H6   C08  H5   105.75  3.000
 LUQ  H6   C08  N07  113.39  3.000
 LUQ  H5   C08  N07  109.43  3.000
 LUQ  H6   C08  C09  106.86  3.000
 LUQ  H5   C08  C09  109.87  3.000
 LUQ  N07  C08  C09  111.35  3.000
 LUQ  O10  C09  N11  123.32  3.000
 LUQ  N11  C09  C08  114.66  3.000
 LUQ  O10  C09  C08  122.00  3.000
 LUQ  H7   N07  C08  108.79  3.000
 LUQ  H7   N07  C01  109.35  3.000
 LUQ  C08  N07  C01  111.86  3.000
 LUQ  H10  N11  H9   117.29  3.000
 LUQ  H10  N11  C09  120.46  3.000
 LUQ  H9   N11  C09  121.91  3.000
 LUQ  O06  S03  O05  113.22  3.000
 LUQ  O05  S03  O04  113.04  3.000
 LUQ  O06  S03  O04  112.95  3.000
 LUQ  O05  S03  C02  105.27  3.000
 LUQ  O06  S03  C02  105.74  3.000
 LUQ  O04  S03  C02  105.72  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
 LUQ  CONST_01  H9   N11  C09  C08     0.00   0.0  0
 LUQ  CONST_02  H10  N11  C09  C08   180.00   0.0  0
 LUQ  Var_01    C09  C08  N07  C01  -171.66  30.0  1
 LUQ  Var_02    O04  S03  C02  C01    62.83  30.0  3
 LUQ  Var_03    C08  N07  C01  C02  -179.00  30.0  1
 LUQ  Var_04    O10  C09  C08  N07    22.12  30.0  3
 LUQ  Var_05    S03  C02  C01  N07  -178.29  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
 LUQ  plan-1  C08  0.020
 LUQ  plan-1  C09  0.020
 LUQ  plan-1  N11  0.020
 LUQ  plan-1  O10  0.020
 LUQ  plan-1  H9   0.020
 LUQ  plan-1  H10  0.020

