# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:57:49 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N[S](=O)(=O)Nc2nc[nH]c12
#
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
 203  203  '1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide'  ligand  16  12  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_203
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
 203  O19  O  O     0  -0.428  -0.6784  -2.7503  -0.0186
 203  C18  C  C     0   0.548  -0.3601  -1.5836  -0.0897
 203  N17  N  NC1   0  -0.837   0.9633  -1.1960  -0.3251
 203  C13  C  CR5   0   0.108  -1.2346  -0.4488  -0.0283
 203  C14  C  CR5   0   0.416  -0.8803   0.8571  -0.2780
 203  N15  N  NC1   0  -0.820   0.4129   1.2368  -0.5830
 203  S16  S  S     0   1.510   1.5987   0.2906   0.0966
 203  O20  O  OS    0  -0.607   1.6105   0.4309   1.5341
 203  O21  O  OS    0  -0.615   2.8223   0.4826  -0.6392
 203  N10  N  N     0  -0.449  -1.9390   1.6772  -0.2206
 203  C11  C  CR15  0   0.135  -2.9558   0.8783   0.0620
 203  N12  N  NR15  0  -0.610  -2.5876  -0.3960   0.1895
 203  H17  H  HNC1  0   0.456   1.6562  -1.9358  -0.4046
 203  H15  H  HNC1  0   0.449   0.6244   2.2295  -0.6250
 203  H11  H  HCR5  0   0.306  -3.9779   1.1983   0.1859
 203  H12  H  HNR5  0   0.439  -3.1932  -1.1726   0.4101

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
 203  O19  C18  double    1.211  0.020  1.211
 203  C18  N17  single    1.399  0.020  1.399
 203  C18  C13  single    1.434  0.020  1.434
 203  N17  S16  single    1.671  0.020  1.671
 203  N17  H17  single    0.890  0.020  1.040
 203  C13  C14  aromatic  1.376  0.020  1.376
 203  C13  N12  aromatic  1.371  0.020  1.371
 203  C14  N15  single    1.382  0.020  1.382
 203  C14  N10  aromatic  1.340  0.020  1.340
 203  N15  S16  single    1.662  0.020  1.662
 203  N15  H15  single    0.890  0.020  1.040
 203  S16  O20  double    1.444  0.020  1.444
 203  S16  O21  double    1.441  0.020  1.441
 203  N10  C11  aromatic  1.324  0.020  1.324
 203  C11  N12  aromatic  1.332  0.020  1.332
 203  C11  H11  single    0.930  0.020  1.080
 203  N12  H12  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
 203  C13  C18  N17  111.39  3.000
 203  C13  C18  O19  126.83  3.000
 203  N17  C18  O19  121.69  3.000
 203  H17  N17  S16  114.08  3.000
 203  H17  N17  C18  117.15  3.000
 203  S16  N17  C18  124.33  3.000
 203  N12  C13  C14  104.26  3.000
 203  N12  C13  C18  129.71  3.000
 203  C14  C13  C18  125.89  3.000
 203  N10  C14  N15  125.49  3.000
 203  N10  C14  C13  111.68  3.000
 203  N15  C14  C13  122.81  3.000
 203  H15  N15  S16  115.12  3.000
 203  H15  N15  C14  118.20  3.000
 203  S16  N15  C14  114.89  3.000
 203  O21  S16  O20  119.24  3.000
 203  O21  S16  N15  108.73  3.000
 203  O20  S16  N15  110.94  3.000
 203  O21  S16  N17  108.22  3.000
 203  O20  S16  N17  109.92  3.000
 203  N15  S16  N17   97.58  3.000
 203  C11  N10  C14  104.28  3.000
 203  H11  C11  N12  122.34  3.000
 203  H11  C11  N10  125.00  3.000
 203  N12  C11  N10  112.66  3.000
 203  H12  N12  C11  126.23  3.000
 203  H12  N12  C13  126.66  3.000
 203  C11  N12  C13  107.11  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
 203  CONST_01  C11  N10  C14  C13    0.00   0.0  0
 203  CONST_02  N10  C11  N12  C13    0.00   0.0  0
 203  CONST_03  C11  N12  C13  C14    0.00   0.0  0
 203  CONST_04  N12  C11  N10  C14    0.00   0.0  0
 203  CONST_05  N12  C13  C14  N10    0.00   0.0  0
 203  CONST_08  H12  N12  C13  C18    0.00   0.0  0
 203  CONST_09  H11  C11  N12  C13  180.00   0.0  0
 203  CONST_10  H17  N17  C18  C13  180.00   0.0  0
 203  Var_01    N15  S16  N17  C18  -50.32  30.0  1
 203  Var_02    C14  C13  C18  N17    5.35  30.0  1
 203  Var_03    C14  N15  S16  N17   48.12  30.0  1
 203  Var_04    S16  N15  C14  C13  -30.22  30.0  1

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
 203  plan-1  O19  0.020
 203  plan-1  C18  0.020
 203  plan-1  N17  0.020
 203  plan-1  C13  0.020
 203  plan-1  S16  0.020
 203  plan-1  H17  0.020
 203  plan-2  C18  0.020
 203  plan-2  C13  0.020
 203  plan-2  C14  0.020
 203  plan-2  N15  0.020
 203  plan-2  N10  0.020
 203  plan-2  C11  0.020
 203  plan-2  N12  0.020
 203  plan-2  H11  0.020
 203  plan-2  H12  0.020
 203  plan-3  C14  0.020
 203  plan-3  N15  0.020
 203  plan-3  S16  0.020
 203  plan-3  H15  0.020

