# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:34:43 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1
#
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
 Q77  Q77  5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione  ligand  25  15  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q77
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
 Q77  C14   C  CH3   0  -0.722   3.9685   1.4273  -0.2210
 Q77  C15   C  CH3   0  -0.760   1.6904  -3.0332   0.1835
 Q77  C01   C  CR6   0   0.110   2.6987   0.6414  -0.0871
 Q77  C02   C  CR16  0  -0.328   2.7324  -0.7523   0.0097
 Q77  C03   C  CR6   0   0.078   1.5967  -1.5386   0.1160
 Q77  C04   C  CR66  0   0.419   0.3509  -0.8957   0.1442
 Q77  C05   C  CR66  0  -0.244   0.3161   0.4906   0.0744
 Q77  C06   C  CR16  0  -0.333   1.4631   1.2632  -0.0527
 Q77  C08   C  CR6   0   0.670  -2.0637  -1.2425  -0.1835
 Q77  N07   N  NR16  0  -0.759  -0.8212  -1.6375   0.2195
 Q77  N09   N  NR16  0  -0.798  -2.1663   0.1050  -0.4917
 Q77  O11   O  O     0  -0.455  -2.9949  -2.0059  -0.3026
 Q77  O13   O  OS    0  -0.622  -1.5651   1.2858   1.6978
 Q77  S10   S  S     0   1.386  -1.2371   1.2591   0.2854
 Q77  H141  H  HCH3  0   0.253   4.5960   1.3156   0.6643
 Q77  H143  H  HCH3  0   0.252   4.5535   1.0849  -1.0752
 Q77  H142  H  HCH3  0   0.250   3.7684   2.4891  -0.3550
 Q77  H153  H  HCH3  0   0.261   1.2843  -3.4248   1.1189
 Q77  H152  H  HCH3  0   0.261   1.1470  -3.5086  -0.6356
 Q77  H151  H  HCH3  0   0.272   2.7273  -3.3563   0.1200
 Q77  H021  H  HCR6  0   0.261   3.6950  -1.2512  -0.0161
 Q77  H061  H  HCR6  0   0.282   1.3889   2.3413  -0.1195
 Q77  H071  H  HNR6  0   0.439  -0.7408  -2.6243   0.4180
 Q77  H1    H  HNR6  0   0.454  -3.0825   0.4209  -0.7971
 Q77  O12   O  OS    0  -0.630  -1.3479   2.4849  -0.4779

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
 Q77  C15  C03   single    1.499  0.020  1.499
 Q77  C03  C02   aromatic  1.385  0.020  1.385
 Q77  C03  C04   aromatic  1.402  0.020  1.402
 Q77  O11  C08   double    1.210  0.020  1.210
 Q77  N07  C04   single    1.389  0.020  1.389
 Q77  N07  C08   single    1.365  0.020  1.365
 Q77  C02  C01   aromatic  1.398  0.020  1.398
 Q77  C04  C05   aromatic  1.389  0.020  1.389
 Q77  C08  N09   single    1.386  0.020  1.386
 Q77  C01  C14   single    1.499  0.020  1.499
 Q77  C01  C06   aromatic  1.384  0.020  1.384
 Q77  N09  S10   single    1.673  0.020  1.673
 Q77  C05  C06   aromatic  1.389  0.020  1.389
 Q77  C05  S10   single    1.746  0.020  1.746
 Q77  O12  S10   double    1.448  0.020  1.448
 Q77  S10  O13   double    1.450  0.020  1.450
 Q77  C14  H141  single    0.970  0.020  1.090
 Q77  C14  H143  single    0.970  0.020  1.090
 Q77  C14  H142  single    0.970  0.020  1.090
 Q77  C15  H153  single    0.970  0.020  1.090
 Q77  C15  H152  single    0.970  0.020  1.090
 Q77  C15  H151  single    0.970  0.020  1.090
 Q77  C02  H021  single    0.930  0.020  1.080
 Q77  C06  H061  single    0.930  0.020  1.080
 Q77  N07  H071  single    0.860  0.020  1.020
 Q77  N09  H1    single    0.890  0.020  1.040

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
 Q77  H142  C14  H143  107.96  3.000
 Q77  H142  C14  H141  107.79  3.000
 Q77  H143  C14  H141  107.16  3.000
 Q77  H142  C14  C01   111.50  3.000
 Q77  H143  C14  C01   111.08  3.000
 Q77  H141  C14  C01   111.16  3.000
 Q77  H151  C15  H152  107.53  3.000
 Q77  H151  C15  H153  107.33  3.000
 Q77  H152  C15  H153  107.54  3.000
 Q77  H151  C15  C03   110.67  3.000
 Q77  H152  C15  C03   111.66  3.000
 Q77  H153  C15  C03   111.88  3.000
 Q77  C06   C01  C02   117.90  3.000
 Q77  C06   C01  C14   121.53  3.000
 Q77  C02   C01  C14   120.56  3.000
 Q77  H021  C02  C03   117.93  3.000
 Q77  H021  C02  C01   118.59  3.000
 Q77  C03   C02  C01   123.47  3.000
 Q77  C04   C03  C02   118.01  3.000
 Q77  C04   C03  C15   120.78  3.000
 Q77  C02   C03  C15   121.20  3.000
 Q77  N07   C04  C05   120.97  3.000
 Q77  C05   C04  C03   118.62  3.000
 Q77  N07   C04  C03   120.39  3.000
 Q77  S10   C05  C06   120.06  3.000
 Q77  S10   C05  C04   117.12  3.000
 Q77  C06   C05  C04   122.64  3.000
 Q77  H061  C06  C05   120.20  3.000
 Q77  H061  C06  C01   120.47  3.000
 Q77  C05   C06  C01   119.33  3.000
 Q77  O11   C08  N09   122.31  3.000
 Q77  N09   C08  N07   114.49  3.000
 Q77  O11   C08  N07   123.17  3.000
 Q77  H071  N07  C08   114.42  3.000
 Q77  H071  N07  C04   117.73  3.000
 Q77  C08   N07  C04   126.70  3.000
 Q77  H1    N09  S10   115.21  3.000
 Q77  H1    N09  C08   115.83  3.000
 Q77  S10   N09  C08   121.75  3.000
 Q77  O13   S10  O12   118.72  3.000
 Q77  O13   S10  N09   109.84  3.000
 Q77  O12   S10  N09   107.25  3.000
 Q77  O13   S10  C05   109.09  3.000
 Q77  O12   S10  C05   112.15  3.000
 Q77  N09   S10  C05    97.72  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
 Q77  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 Q77  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 Q77  CONST_03  C05   C04  C03  C02     0.00   0.0  0
 Q77  CONST_04  C05   C06  C01  C02     0.00   0.0  0
 Q77  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 Q77  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 Q77  CONST_07  N09   C08  N07  C04     0.00   0.0  0
 Q77  CONST_09  C03   C02  C01  C14   180.00   0.0  0
 Q77  CONST_10  C05   C06  C01  C14   180.00   0.0  0
 Q77  CONST_11  C01   C02  C03  C15   180.00   0.0  0
 Q77  CONST_12  N07   C04  C03  C15     0.00   0.0  0
 Q77  CONST_13  C05   C04  C03  C15   180.00   0.0  0
 Q77  CONST_14  O11   C08  N07  C04   180.00   0.0  0
 Q77  CONST_16  H061  C06  C01  C02   180.00   0.0  0
 Q77  CONST_17  H021  C02  C03  C04   180.00   0.0  0
 Q77  CONST_18  H1    N09  C08  N07   180.00   0.0  0
 Q77  CONST_19  H071  N07  C08  N09   180.00   0.0  0
 Q77  Var_01    O12   S10  C05  C04  -148.32  30.0  1
 Q77  Var_02    H153  C15  C03  C02   118.67  30.0  2
 Q77  Var_03    H141  C14  C01  C02   -63.70  30.0  2

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
 Q77  plan-1  C14   0.020
 Q77  plan-1  C15   0.020
 Q77  plan-1  C01   0.020
 Q77  plan-1  C02   0.020
 Q77  plan-1  C03   0.020
 Q77  plan-1  C04   0.020
 Q77  plan-1  C05   0.020
 Q77  plan-1  C06   0.020
 Q77  plan-1  C08   0.020
 Q77  plan-1  N07   0.020
 Q77  plan-1  N09   0.020
 Q77  plan-1  O11   0.020
 Q77  plan-1  S10   0.020
 Q77  plan-1  H021  0.020
 Q77  plan-1  H061  0.020
 Q77  plan-1  H071  0.020
 Q77  plan-1  H1    0.020

