# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 17:00:15 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=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
 JQ7  JQ7  2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide  ligand  29  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JQ7
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
 JQ7  C10   C  CR16  0  -0.293  -2.5073   1.3434  -0.6115
 JQ7  C13   C  CR16  0  -0.250  -1.9719  -1.3650  -0.8522
 JQ7  N01   N  NH2   0  -0.799   3.5974   0.1864  -1.6320
 JQ7  C02   C  C     0   0.511   2.4196   0.3389  -1.0179
 JQ7  O03   O  O     0  -0.474   1.3881   0.6540  -1.5868
 JQ7  C04   C  CH2   0  -0.414   2.4784   0.1158   0.4892
 JQ7  N05   N  N     0  -0.576   1.1967  -0.0632   1.1304
 JQ7  C06   C  CH2   0  -0.382   0.4728   1.0502   1.7278
 JQ7  C07   C  CH1   0   0.006  -0.4305   1.7766   0.7330
 JQ7  O08   O  OH1   0  -0.657  -1.2041   2.7355   1.4124
 JQ7  C09   C  CR6   0   0.160  -1.3641   0.8354   0.0015
 JQ7  C11   C  CR16  0  -0.227  -3.3625   0.5234  -1.3309
 JQ7  C12   C  CR16  0  -0.260  -3.0968  -0.8334  -1.4577
 JQ7  C14   C  CR6   0  -0.225  -1.1210  -0.5303  -0.1382
 JQ7  S15   S  S     0   1.389   0.2367  -1.3153   0.6844
 JQ7  O16   O  OS    0  -0.655  -0.3225  -1.9394   1.8742
 JQ7  O17   O  OS    0  -0.647   0.9921  -2.1548  -0.2328
 JQ7  H101  H  HCR6  0   0.266  -2.7309   2.3982  -0.5287
 JQ7  H131  H  HCR6  0   0.280  -1.7572  -2.4220  -0.9471
 JQ7  H012  H  HNH2  0   0.406   3.6879   0.3657  -2.6187
 JQ7  H011  H  HNH2  0   0.411   4.4273  -0.0882  -1.1349
 JQ7  H042  H  HCH2  0   0.295   3.1418  -0.7183   0.7227
 JQ7  H041  H  HCH2  0   0.311   2.9364   0.9966   0.9444
 JQ7  H061  H  HCH2  0   0.280  -0.1265   0.6833   2.5651
 JQ7  H062  H  HCH2  0   0.288   1.2063   1.7386   2.1492
 JQ7  H071  H  HCH1  0   0.252   0.1977   2.2534  -0.0276
 JQ7  H081  H  HOH1  0   0.464  -0.6722   3.5296   1.5210
 JQ7  H111  H  HCR6  0   0.268  -4.2420   0.9477  -1.7965
 JQ7  H121  H  HCR6  0   0.271  -3.7598  -1.4741  -2.0228

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
 JQ7  C06  C07   single    1.527  0.020  1.527
 JQ7  C06  N05   single    1.456  0.020  1.456
 JQ7  C07  O08   single    1.407  0.020  1.407
 JQ7  C07  C09   single    1.514  0.020  1.514
 JQ7  C04  N05   single    1.444  0.020  1.444
 JQ7  C04  C02   single    1.525  0.020  1.525
 JQ7  N05  S15   single    1.640  0.020  1.640
 JQ7  C09  C10   aromatic  1.393  0.020  1.393
 JQ7  C09  C14   aromatic  1.394  0.020  1.394
 JQ7  C10  C11   aromatic  1.386  0.020  1.386
 JQ7  O17  S15   double    1.455  0.020  1.455
 JQ7  C02  N01   single    1.337  0.020  1.337
 JQ7  C02  O03   double    1.219  0.020  1.219
 JQ7  S15  C14   single    1.771  0.020  1.771
 JQ7  S15  O16   double    1.455  0.020  1.455
 JQ7  C14  C13   aromatic  1.389  0.020  1.389
 JQ7  C11  C12   aromatic  1.388  0.020  1.388
 JQ7  C13  C12   aromatic  1.384  0.020  1.384
 JQ7  C10  H101  single    0.930  0.020  1.080
 JQ7  C13  H131  single    0.930  0.020  1.080
 JQ7  N01  H012  single    0.860  0.020  1.020
 JQ7  N01  H011  single    0.860  0.020  1.020
 JQ7  C04  H042  single    0.970  0.020  1.090
 JQ7  C04  H041  single    0.970  0.020  1.090
 JQ7  C06  H061  single    0.970  0.020  1.090
 JQ7  C06  H062  single    0.970  0.020  1.090
 JQ7  C07  H071  single    0.970  0.020  1.090
 JQ7  O08  H081  single    0.850  0.020  0.980
 JQ7  C11  H111  single    0.930  0.020  1.080
 JQ7  C12  H121  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
 JQ7  H101  C10  C11   119.29  3.000
 JQ7  H101  C10  C09   119.45  3.000
 JQ7  C11   C10  C09   121.26  3.000
 JQ7  H131  C13  C14   120.67  3.000
 JQ7  H131  C13  C12   119.86  3.000
 JQ7  C14   C13  C12   119.47  3.000
 JQ7  H011  N01  H012  117.31  3.000
 JQ7  H011  N01  C02   122.08  3.000
 JQ7  H012  N01  C02   120.60  3.000
 JQ7  C04   C02  O03   122.11  3.000
 JQ7  O03   C02  N01   124.08  3.000
 JQ7  C04   C02  N01   113.79  3.000
 JQ7  H041  C04  H042  105.80  3.000
 JQ7  H041  C04  N05   106.68  3.000
 JQ7  H042  C04  N05   110.47  3.000
 JQ7  H041  C04  C02   108.07  3.000
 JQ7  H042  C04  C02   110.29  3.000
 JQ7  N05   C04  C02   115.01  3.000
 JQ7  S15   N05  C06   113.86  3.000
 JQ7  S15   N05  C04   119.57  3.000
 JQ7  C06   N05  C04   121.90  3.000
 JQ7  H062  C06  H061  106.53  3.000
 JQ7  H062  C06  C07   110.44  3.000
 JQ7  H061  C06  C07   109.53  3.000
 JQ7  H062  C06  N05   107.87  3.000
 JQ7  H061  C06  N05   109.28  3.000
 JQ7  C07   C06  N05   112.98  3.000
 JQ7  H071  C07  C09   106.78  3.000
 JQ7  H071  C07  O08   110.72  3.000
 JQ7  C09   C07  O08   108.54  3.000
 JQ7  H071  C07  C06   108.66  3.000
 JQ7  C09   C07  C06   112.56  3.000
 JQ7  O08   C07  C06   109.56  3.000
 JQ7  H081  O08  C07   108.25  3.000
 JQ7  C14   C09  C07   123.36  3.000
 JQ7  C14   C09  C10   117.14  3.000
 JQ7  C07   C09  C10   119.46  3.000
 JQ7  H111  C11  C12   119.98  3.000
 JQ7  H111  C11  C10   119.53  3.000
 JQ7  C12   C11  C10   120.49  3.000
 JQ7  H121  C12  C11   120.62  3.000
 JQ7  H121  C12  C13   119.96  3.000
 JQ7  C11   C12  C13   119.41  3.000
 JQ7  S15   C14  C09   121.42  3.000
 JQ7  S15   C14  C13   116.23  3.000
 JQ7  C09   C14  C13   122.22  3.000
 JQ7  O17   S15  O16   117.87  3.000
 JQ7  O16   S15  C14   105.97  3.000
 JQ7  O17   S15  C14   111.16  3.000
 JQ7  O16   S15  N05   109.27  3.000
 JQ7  C14   S15  N05   103.70  3.000
 JQ7  O17   S15  N05   107.95  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
 JQ7  CONST_01  C13   C14  C09  C10     0.00   0.0  0
 JQ7  CONST_02  C13   C12  C11  C10     0.00   0.0  0
 JQ7  CONST_03  C12   C11  C10  C09     0.00   0.0  0
 JQ7  CONST_04  C12   C13  C14  C09     0.00   0.0  0
 JQ7  CONST_05  C14   C09  C10  C11     0.00   0.0  0
 JQ7  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 JQ7  CONST_07  H121  C12  C11  C10   180.00   0.0  0
 JQ7  CONST_08  H111  C11  C12  C13   180.00   0.0  0
 JQ7  CONST_09  H101  C10  C09  C07     0.00   0.0  0
 JQ7  CONST_10  H131  C13  C14  C09   180.00   0.0  0
 JQ7  CONST_11  H012  N01  C02  O03     0.00   0.0  0
 JQ7  CONST_12  H011  N01  C02  O03   180.00   0.0  0
 JQ7  Var_01    N05   S15  C14  C13   168.00  30.0  1
 JQ7  Var_02    C14   S15  N05  C06    45.28  30.0  1
 JQ7  Var_03    S15   N05  C06  C07   -67.80  30.0  1
 JQ7  Var_04    C06   N05  C04  C02   -93.80  30.0  3
 JQ7  Var_05    N05   C04  C02  N01  -165.00  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JQ7  chir_01  C07  C06  O08  C09  positiv

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
 JQ7  plan-1  N01   0.020
 JQ7  plan-1  C02   0.020
 JQ7  plan-1  O03   0.020
 JQ7  plan-1  C04   0.020
 JQ7  plan-1  H012  0.020
 JQ7  plan-1  H011  0.020
 JQ7  plan-2  C10   0.020
 JQ7  plan-2  C13   0.020
 JQ7  plan-2  C07   0.020
 JQ7  plan-2  C09   0.020
 JQ7  plan-2  C11   0.020
 JQ7  plan-2  C12   0.020
 JQ7  plan-2  C14   0.020
 JQ7  plan-2  S15   0.020
 JQ7  plan-2  H101  0.020
 JQ7  plan-2  H131  0.020
 JQ7  plan-2  H111  0.020
 JQ7  plan-2  H121  0.020
 JQ7  plan-3  C04   0.020
 JQ7  plan-3  N05   0.020
 JQ7  plan-3  C06   0.020
 JQ7  plan-3  S15   0.020

