# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 12:44:55 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)N[S](=O)(=O)O1
#
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
 AUD  AUD  6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione  ligand  15  10  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AUD
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
 AUD  CAJ  C  CH3   0  -0.742  -1.8736   2.3949  -0.0422
 AUD  CAC  C  C     0   0.416  -1.1780   1.0817  -0.0912
 AUD  OAB  O  OC2   0  -0.558   0.1391   1.1859  -0.4569
 AUD  SAA  S  S     0   1.592   1.1810   0.0471   0.0367
 AUD  OAG  O  OS    0  -0.592   1.3238   0.1820   1.4599
 AUD  OAH  O  OS    0  -0.588   2.3177   0.1368  -0.8307
 AUD  NAF  N  NC1   0  -0.832   0.2918  -1.2813  -0.3603
 AUD  CAE  C  C     0   0.610  -1.0637  -1.3794  -0.0408
 AUD  OAI  O  O     0  -0.420  -1.6053  -2.4592  -0.0067
 AUD  CAD  C  C1    0  -0.505  -1.7415  -0.1063   0.1587
 AUD  HAJ  H  HCH3  0   0.281  -1.2043   3.2135  -0.2950
 AUD  HAK  H  HCH3  0   0.285  -2.7164   2.4055  -0.7320
 AUD  HAL  H  HCH3  0   0.287  -2.2647   2.5687   0.9603
 AUD  HAD  H  H     0   0.305  -2.7837  -0.1415   0.4395
 AUD  HAF  H  HNC1  0   0.461   0.8133  -2.1384  -0.5258

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
 AUD  CAJ  CAC  single  1.487  0.020  1.487
 AUD  CAC  OAB  single  1.371  0.020  1.371
 AUD  CAC  CAD  double  1.338  0.020  1.338
 AUD  OAB  SAA  single  1.621  0.020  1.621
 AUD  SAA  OAG  double  1.437  0.020  1.437
 AUD  SAA  OAH  double  1.433  0.020  1.433
 AUD  SAA  NAF  single  1.647  0.020  1.647
 AUD  NAF  CAE  single  1.396  0.020  1.396
 AUD  CAE  OAI  double  1.208  0.020  1.208
 AUD  CAE  CAD  single  1.456  0.020  1.456
 AUD  CAJ  HAJ  single  0.970  0.020  1.090
 AUD  CAJ  HAK  single  0.970  0.020  1.090
 AUD  CAJ  HAL  single  0.970  0.020  1.090
 AUD  NAF  HAF  single  0.890  0.020  1.040
 AUD  CAD  HAD  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
 AUD  HAL  CAJ  HAK  107.66  3.000
 AUD  HAL  CAJ  HAJ  108.34  3.000
 AUD  HAK  CAJ  HAJ  108.77  3.000
 AUD  HAL  CAJ  CAC  109.81  3.000
 AUD  HAK  CAJ  CAC  110.47  3.000
 AUD  HAJ  CAJ  CAC  111.67  3.000
 AUD  CAD  CAC  OAB  121.45  3.000
 AUD  CAD  CAC  CAJ  125.51  3.000
 AUD  OAB  CAC  CAJ  113.03  3.000
 AUD  SAA  OAB  CAC  118.88  3.000
 AUD  NAF  SAA  OAH  109.45  3.000
 AUD  NAF  SAA  OAG  111.60  3.000
 AUD  OAH  SAA  OAG  121.00  3.000
 AUD  NAF  SAA  OAB   98.41  3.000
 AUD  OAH  SAA  OAB  106.36  3.000
 AUD  OAG  SAA  OAB  107.44  3.000
 AUD  HAF  NAF  CAE  118.42  3.000
 AUD  HAF  NAF  SAA  116.24  3.000
 AUD  CAE  NAF  SAA  121.72  3.000
 AUD  CAD  CAE  OAI  124.66  3.000
 AUD  CAD  CAE  NAF  114.95  3.000
 AUD  OAI  CAE  NAF  120.29  3.000
 AUD  HAD  CAD  CAE  117.15  3.000
 AUD  HAD  CAD  CAC  118.93  3.000
 AUD  CAE  CAD  CAC  123.68  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
 AUD  CONST_03  HAF  NAF  CAE  CAD  180.00   0.0  0
 AUD  Var_01    NAF  SAA  OAB  CAC   47.39  30.0  1
 AUD  Var_02    NAF  CAE  CAD  CAC    7.61  30.0  1
 AUD  Var_03    CAE  CAD  CAC  OAB   -5.46  30.0  1
 AUD  Var_04    CAE  NAF  SAA  OAB  -46.24  30.0  1
 AUD  Var_05    CAD  CAC  OAB  SAA  -27.59  30.0  1
 AUD  Var_06    HAJ  CAJ  CAC  OAB   -0.74  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
 AUD  plan-1  SAA  0.020
 AUD  plan-1  NAF  0.020
 AUD  plan-1  CAE  0.020
 AUD  plan-1  OAI  0.020
 AUD  plan-1  CAD  0.020
 AUD  plan-1  HAF  0.020

