# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:49:50 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: [1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 92U  92U  '[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone'  ligand  42  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_92U
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
 92U  C10  C  C     0   0.381   2.3169   0.5276   0.5541
 92U  C13  C  CR5   0   0.648   4.7579   0.2984   0.2323
 92U  C20  C  CH3   0  -0.662  -2.2794   3.1485  -1.2835
 92U  C21  C  CH2   0  -0.334  -3.6292  -2.4519  -0.1868
 92U  C22  C  CH3   0  -0.659  -3.7093  -3.1325   1.1676
 92U  C01  C  CR16  0  -0.350  -0.1158   0.9315   0.3895
 92U  C02  C  CR6   0  -0.014   0.9461   0.0151   0.3460
 92U  C03  C  CR16  0  -0.314   0.6881  -1.3407   0.1714
 92U  C04  C  CR16  0  -0.307  -0.6110  -1.8159   0.0200
 92U  C05  C  CR56  0   0.406  -1.6468  -0.9035   0.0306
 92U  C06  C  CR56  0   0.407  -1.3953   0.4625   0.2183
 92U  N07  N  NR5   0  -0.745  -2.9939  -1.1408  -0.1388
 92U  S08  S  S     0   1.538  -3.9087   0.2398  -0.0202
 92U  N09  N  NR5   0  -0.750  -2.5764   1.1906   0.2216
 92U  C11  C  CR5   0  -0.347   3.4525  -0.1195  -0.0508
 92U  O12  O  O     0  -0.475   2.4986   1.5360   1.2446
 92U  N14  N  NR5   0  -0.331   5.5875  -0.4469  -0.4921
 92U  N15  N  N     0  -0.285   4.9134  -1.3323  -1.2660
 92U  C16  C  CR15  0  -0.083   3.6470  -1.1423  -1.0118
 92U  C18  C  CH3   0  -0.519   7.0285  -0.3975  -0.5435
 92U  C19  C  CH2   0  -0.335  -2.6637   2.6414   0.0949
 92U  O23  O  OS    0  -0.623  -4.7677   0.2039   1.1473
 92U  O24  O  OS    0  -0.624  -4.5739   0.5490  -1.2715
 92U  H1   H  HCH3  0   0.240  -2.9407   2.7468  -2.0494
 92U  H2   H  HCH3  0   0.248  -2.3557   4.2351  -1.3048
 92U  H3   H  HCH3  0   0.238  -1.2542   2.8832  -1.5406
 92U  H4   H  HCH2  0   0.279  -3.0690  -3.0556  -0.9017
 92U  H5   H  HCH2  0   0.280  -4.6234  -2.3281  -0.6173
 92U  H6   H  HCH3  0   0.248  -4.1822  -4.1075   1.0540
 92U  H7   H  HCH3  0   0.237  -2.7216  -3.2916   1.6001
 92U  H8   H  HCH3  0   0.241  -4.3008  -2.5465   1.8690
 92U  H9   H  HCR6  0   0.284   0.0753   1.9852   0.5434
 92U  H10  H  HCR6  0   0.273   1.4940  -2.0599   0.1915
 92U  H11  H  HCR6  0   0.284  -0.7917  -2.8750  -0.1017
 92U  H13  H  HCR5  0   0.273   2.9029  -1.7233  -1.5344
 92U  H14  H  HCH3  0   0.266   7.3568  -0.1644  -1.5542
 92U  H15  H  HCH3  0   0.265   7.3915   0.3724   0.1301
 92U  H16  H  HCH3  0   0.266   7.4452  -1.3556  -0.2403
 92U  H17  H  HCH2  0   0.279  -2.0241   3.0697   0.8673
 92U  H18  H  HCH2  0   0.281  -3.6803   2.9405   0.3505
 92U  H12  H  HOH1  0   0.491   4.3667   1.6790   1.3874
 92U  O17  O  OH1   0  -0.596   5.1759   1.2436   1.0439

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
 92U  C18  N14  single    1.443  0.020  1.443
 92U  N14  N15  aromatic  1.355  0.020  1.355
 92U  N14  C13  aromatic  1.330  0.020  1.330
 92U  N15  C16  aromatic  1.306  0.020  1.306
 92U  C13  O17  single    1.314  0.020  1.314
 92U  C13  C11  aromatic  1.400  0.020  1.400
 92U  C16  C11  aromatic  1.417  0.020  1.417
 92U  C20  C19  single    1.518  0.020  1.518
 92U  C11  C10  single    1.440  0.020  1.440
 92U  C19  N09  single    1.459  0.020  1.459
 92U  O24  S08  double    1.450  0.020  1.450
 92U  C10  C02  single    1.478  0.020  1.478
 92U  C10  O12  double    1.236  0.020  1.236
 92U  C01  C02  aromatic  1.403  0.020  1.403
 92U  C01  C06  aromatic  1.373  0.020  1.373
 92U  N09  C06  single    1.388  0.020  1.388
 92U  N09  S08  single    1.655  0.020  1.655
 92U  C02  C03  aromatic  1.391  0.020  1.391
 92U  C06  C05  aromatic  1.402  0.020  1.402
 92U  S08  N07  single    1.660  0.020  1.660
 92U  S08  O23  double    1.450  0.020  1.450
 92U  C03  C04  aromatic  1.392  0.020  1.392
 92U  C05  N07  single    1.378  0.020  1.378
 92U  C05  C04  aromatic  1.380  0.020  1.380
 92U  N07  C21  single    1.458  0.020  1.458
 92U  C22  C21  single    1.518  0.020  1.518
 92U  C20  H1   single    0.970  0.020  1.090
 92U  C20  H2   single    0.970  0.020  1.090
 92U  C20  H3   single    0.970  0.020  1.090
 92U  C21  H4   single    0.970  0.020  1.090
 92U  C21  H5   single    0.970  0.020  1.090
 92U  C22  H6   single    0.970  0.020  1.090
 92U  C22  H7   single    0.970  0.020  1.090
 92U  C22  H8   single    0.970  0.020  1.090
 92U  C01  H9   single    0.930  0.020  1.080
 92U  C03  H10  single    0.930  0.020  1.080
 92U  C04  H11  single    0.930  0.020  1.080
 92U  C16  H13  single    0.930  0.020  1.080
 92U  C18  H14  single    0.970  0.020  1.090
 92U  C18  H15  single    0.970  0.020  1.090
 92U  C18  H16  single    0.970  0.020  1.090
 92U  C19  H17  single    0.970  0.020  1.090
 92U  C19  H18  single    0.970  0.020  1.090
 92U  O17  H12  single    0.850  0.020  0.980

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
 92U  O12  C10  C11  119.04  3.000
 92U  O12  C10  C02  119.87  3.000
 92U  C11  C10  C02  121.08  3.000
 92U  O17  C13  N14  122.76  3.000
 92U  O17  C13  C11  129.53  3.000
 92U  N14  C13  C11  107.72  3.000
 92U  H3   C20  H2   107.71  3.000
 92U  H3   C20  H1   108.40  3.000
 92U  H2   C20  H1   108.16  3.000
 92U  H3   C20  C19  111.78  3.000
 92U  H2   C20  C19  109.46  3.000
 92U  H1   C20  C19  111.21  3.000
 92U  H5   C21  H4   105.81  3.000
 92U  H5   C21  N07  107.95  3.000
 92U  H4   C21  N07  107.20  3.000
 92U  H5   C21  C22  110.80  3.000
 92U  H4   C21  C22  111.33  3.000
 92U  N07  C21  C22  113.38  3.000
 92U  H8   C22  H7   108.37  3.000
 92U  H8   C22  H6   108.24  3.000
 92U  H7   C22  H6   107.70  3.000
 92U  H8   C22  C21  111.23  3.000
 92U  H7   C22  C21  111.83  3.000
 92U  H6   C22  C21  109.34  3.000
 92U  H9   C01  C06  120.99  3.000
 92U  H9   C01  C02  120.44  3.000
 92U  C06  C01  C02  118.56  3.000
 92U  C03  C02  C01  120.00  3.000
 92U  C03  C02  C10  121.84  3.000
 92U  C01  C02  C10  118.10  3.000
 92U  H10  C03  C04  118.11  3.000
 92U  H10  C03  C02  120.54  3.000
 92U  C04  C03  C02  121.30  3.000
 92U  H11  C04  C05  121.53  3.000
 92U  H11  C04  C03  120.18  3.000
 92U  C05  C04  C03  118.29  3.000
 92U  N07  C05  C06  111.08  3.000
 92U  N07  C05  C04  128.22  3.000
 92U  C06  C05  C04  120.70  3.000
 92U  N09  C06  C05  111.04  3.000
 92U  C05  C06  C01  121.11  3.000
 92U  N09  C06  C01  127.84  3.000
 92U  S08  N07  C05  112.74  3.000
 92U  C05  N07  C21  125.79  3.000
 92U  S08  N07  C21  120.67  3.000
 92U  O24  S08  O23  115.36  3.000
 92U  O23  S08  N09  111.93  3.000
 92U  O24  S08  N09  111.89  3.000
 92U  O23  S08  N07  111.30  3.000
 92U  N09  S08  N07   92.56  3.000
 92U  O24  S08  N07  111.62  3.000
 92U  C19  N09  S08  120.70  3.000
 92U  S08  N09  C06  112.55  3.000
 92U  C19  N09  C06  124.93  3.000
 92U  C16  C11  C13  102.98  3.000
 92U  C16  C11  C10  135.85  3.000
 92U  C13  C11  C10  121.08  3.000
 92U  C18  N14  N15  119.91  3.000
 92U  N15  N14  C13  111.52  3.000
 92U  C18  N14  C13  128.56  3.000
 92U  C16  N15  N14  106.03  3.000
 92U  H13  C16  N15  119.76  3.000
 92U  H13  C16  C11  128.49  3.000
 92U  N15  C16  C11  111.74  3.000
 92U  H16  C18  H15  108.88  3.000
 92U  H16  C18  H14  109.40  3.000
 92U  H15  C18  H14  108.88  3.000
 92U  H16  C18  N14  110.03  3.000
 92U  H15  C18  N14  109.64  3.000
 92U  H14  C18  N14  109.99  3.000
 92U  H18  C19  H17  105.85  3.000
 92U  H18  C19  N09  107.96  3.000
 92U  H17  C19  N09  107.09  3.000
 92U  H18  C19  C20  110.94  3.000
 92U  H17  C19  C20  111.31  3.000
 92U  N09  C19  C20  113.32  3.000
 92U  H12  O17  C13  105.85  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
 92U  CONST_01  C16  N15  N14  C13     0.00   0.0  0
 92U  CONST_02  N15  C16  C11  C13     0.00   0.0  0
 92U  CONST_03  C04  C03  C02  C01     0.00   0.0  0
 92U  CONST_04  C04  C05  C06  C01     0.00   0.0  0
 92U  CONST_05  C05  C06  C01  C02     0.00   0.0  0
 92U  CONST_06  C05  C04  C03  C02     0.00   0.0  0
 92U  CONST_07  C06  C01  C02  C03     0.00   0.0  0
 92U  CONST_08  C06  C05  C04  C03     0.00   0.0  0
 92U  CONST_09  N15  N14  C13  C11     0.00   0.0  0
 92U  CONST_10  N14  N15  C16  C11     0.00   0.0  0
 92U  CONST_11  C16  C11  C13  N14     0.00   0.0  0
 92U  CONST_12  N14  C13  C11  C10   180.00   0.0  0
 92U  CONST_13  N15  C16  C11  C10   180.00   0.0  0
 92U  CONST_14  C06  C01  C02  C10   180.00   0.0  0
 92U  CONST_15  C04  C03  C02  C10   180.00   0.0  0
 92U  CONST_16  C18  N14  C13  C11   180.00   0.0  0
 92U  CONST_17  O17  C13  N14  N15   180.00   0.0  0
 92U  CONST_18  C18  N14  N15  C16   180.00   0.0  0
 92U  CONST_19  O17  C13  C11  C16   180.00   0.0  0
 92U  CONST_20  H13  C16  C11  C13   180.00   0.0  0
 92U  CONST_21  H10  C03  C02  C01   180.00   0.0  0
 92U  CONST_22  H11  C04  C03  C02   180.00   0.0  0
 92U  CONST_23  H9   C01  C02  C03   180.00   0.0  0
 92U  Var_01    S08  N09  C06  C01  -179.97  30.0  1
 92U  Var_02    S08  N07  C05  C04   178.70  30.0  1
 92U  Var_03    N09  S08  N07  C05     1.16  30.0  1
 92U  Var_04    N07  S08  N09  C06    -0.09  30.0  1
 92U  Var_05    C02  C10  C11  C13  -174.76  30.0  2
 92U  Var_06    C11  C10  C02  C01  -150.87  30.0  2
 92U  Var_07    C06  N09  C19  C20    69.06  30.0  3
 92U  Var_08    H14  C18  N14  C13  -119.44  30.0  2
 92U  Var_09    H6   C22  C21  N07  -179.33  30.0  3
 92U  Var_10    H1   C20  C19  N09    61.18  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
 92U  plan-1  C10  0.020
 92U  plan-1  C13  0.020
 92U  plan-1  C11  0.020
 92U  plan-1  N14  0.020
 92U  plan-1  N15  0.020
 92U  plan-1  C16  0.020
 92U  plan-1  C18  0.020
 92U  plan-1  H13  0.020
 92U  plan-1  O17  0.020
 92U  plan-2  C10  0.020
 92U  plan-2  C01  0.020
 92U  plan-2  C02  0.020
 92U  plan-2  C03  0.020
 92U  plan-2  C04  0.020
 92U  plan-2  C05  0.020
 92U  plan-2  C06  0.020
 92U  plan-2  N07  0.020
 92U  plan-2  N09  0.020
 92U  plan-2  H9   0.020
 92U  plan-2  H10  0.020
 92U  plan-2  H11  0.020
 92U  plan-3  C10  0.020
 92U  plan-3  C02  0.020
 92U  plan-3  C11  0.020
 92U  plan-3  O12  0.020
 92U  plan-4  C21  0.020
 92U  plan-4  C05  0.020
 92U  plan-4  N07  0.020
 92U  plan-4  S08  0.020
 92U  plan-5  C06  0.020
 92U  plan-5  S08  0.020
 92U  plan-5  N09  0.020
 92U  plan-5  C19  0.020

