# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 06:42:04 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[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
 9Y8  9Y8  '3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide'  ligand  35  23  .  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_9Y8
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
 9Y8  CAK  C  CH3   0  -0.547   0.0093   1.5805  -1.4460
 9Y8  NAP  N  NR6   0  -0.660   0.2419   1.0251  -0.1094
 9Y8  CAO  C  CR56  0   0.009   0.0627  -0.3647   0.0275
 9Y8  SAQ  S  S     0   1.356   1.5915   1.5346   0.7261
 9Y8  OAL  O  OS    0  -0.633   1.3493   1.2567   2.1275
 9Y8  OAM  O  OS    0  -0.633   1.9121   2.8846   0.3052
 9Y8  CAT  C  CR66  0  -0.303   2.8544   0.4260   0.1613
 9Y8  CAU  C  CR16  0  -0.239   4.1505   0.8813  -0.0097
 9Y8  CAV  C  CR16  0  -0.252   5.1384  -0.0249  -0.3664
 9Y8  CAW  C  CR16  0  -0.225   4.8190  -1.3637  -0.5574
 9Y8  CAR  C  CR16  0  -0.303   3.5144  -1.8084  -0.4113
 9Y8  CAS  C  CR66  0   0.239   2.5104  -0.9166  -0.0459
 9Y8  CAN  C  CR56  0   0.395   1.1094  -1.2640   0.0570
 9Y8  NAH  N  NR15  0  -0.517   0.5410  -2.4757   0.1646
 9Y8  NAI  N  N     0  -0.266  -0.7802  -2.4222   0.1947
 9Y8  CAJ  C  CR5   0   0.258  -1.1111  -1.1411   0.1136
 9Y8  CAG  C  CR6   0   0.033  -2.5146  -0.7243   0.1065
 9Y8  CAB  C  CR16  0  -0.268  -3.5198  -1.6458  -0.1942
 9Y8  CAC  C  CR16  0  -0.397  -4.8536  -1.2745  -0.1913
 9Y8  CAD  C  CR6   0   0.521  -5.1764   0.0344   0.1144
 9Y8  FAA  F  F     0  -0.312  -6.4661   0.4035   0.1148
 9Y8  CAE  C  CR16  0  -0.395  -4.2115   0.9738   0.4180
 9Y8  CAF  C  CR16  0  -0.311  -2.8800   0.5869   0.4142
 9Y8  H1   H  HCH3  0   0.271   0.0173   2.6652  -1.4070
 9Y8  H2   H  HCH3  0   0.252   0.7399   1.2295  -2.1779
 9Y8  H3   H  HCH3  0   0.272  -0.9814   1.2639  -1.7653
 9Y8  H4   H  HCR6  0   0.288   4.3957   1.9240   0.1415
 9Y8  H5   H  HCR6  0   0.280   6.1568   0.3147  -0.4953
 9Y8  H6   H  HCR6  0   0.281   5.5917  -2.0668  -0.8373
 9Y8  H7   H  HCR6  0   0.268   3.2798  -2.8479  -0.6001
 9Y8  H8   H  HNR5  0   0.431   0.9992  -3.3673   0.2768
 9Y8  H9   H  HCR6  0   0.266  -3.2591  -2.6663  -0.4402
 9Y8  H10  H  HCR6  0   0.283  -5.6287  -1.9915  -0.4278
 9Y8  H11  H  HCR6  0   0.284  -4.4905   1.9908   0.6595
 9Y8  H12  H  HCR6  0   0.275  -2.1256   1.3201   0.6669

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
 9Y8  CAV  CAW  aromatic  1.390  0.020  1.390
 9Y8  CAV  CAU  aromatic  1.387  0.020  1.387
 9Y8  CAW  CAR  aromatic  1.386  0.020  1.386
 9Y8  CAU  CAT  aromatic  1.384  0.020  1.384
 9Y8  CAR  CAS  aromatic  1.392  0.020  1.392
 9Y8  CAT  CAS  aromatic  1.401  0.020  1.401
 9Y8  CAT  SAQ  single    1.773  0.020  1.773
 9Y8  OAM  SAQ  double    1.450  0.020  1.450
 9Y8  CAS  CAN  aromatic  1.447  0.020  1.447
 9Y8  SAQ  OAL  double    1.449  0.020  1.449
 9Y8  SAQ  NAP  single    1.667  0.020  1.667
 9Y8  CAN  NAH  aromatic  1.343  0.020  1.343
 9Y8  CAN  CAO  aromatic  1.380  0.020  1.380
 9Y8  NAH  NAI  aromatic  1.323  0.020  1.323
 9Y8  NAP  CAO  single    1.408  0.020  1.408
 9Y8  NAP  CAK  single    1.466  0.020  1.466
 9Y8  CAO  CAJ  aromatic  1.410  0.020  1.410
 9Y8  NAI  CAJ  aromatic  1.326  0.020  1.326
 9Y8  CAJ  CAG  single    1.464  0.020  1.464
 9Y8  CAG  CAF  aromatic  1.395  0.020  1.395
 9Y8  CAG  CAB  aromatic  1.396  0.020  1.396
 9Y8  CAF  CAE  aromatic  1.387  0.020  1.387
 9Y8  CAB  CAC  aromatic  1.385  0.020  1.385
 9Y8  CAE  CAD  aromatic  1.381  0.020  1.381
 9Y8  CAC  CAD  aromatic  1.382  0.020  1.382
 9Y8  CAD  FAA  single    1.342  0.020  1.342
 9Y8  CAK  H1   single    0.970  0.020  1.090
 9Y8  CAK  H2   single    0.970  0.020  1.090
 9Y8  CAK  H3   single    0.970  0.020  1.090
 9Y8  CAU  H4   single    0.930  0.020  1.080
 9Y8  CAV  H5   single    0.930  0.020  1.080
 9Y8  CAW  H6   single    0.930  0.020  1.080
 9Y8  CAR  H7   single    0.930  0.020  1.080
 9Y8  NAH  H8   single    0.860  0.020  1.020
 9Y8  CAB  H9   single    0.930  0.020  1.080
 9Y8  CAC  H10  single    0.930  0.020  1.080
 9Y8  CAE  H11  single    0.930  0.020  1.080
 9Y8  CAF  H12  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
 9Y8  H3   CAK  H2   108.60  3.000
 9Y8  H3   CAK  H1   107.94  3.000
 9Y8  H2   CAK  H1   109.90  3.000
 9Y8  H3   CAK  NAP  107.57  3.000
 9Y8  H2   CAK  NAP  112.53  3.000
 9Y8  H1   CAK  NAP  110.16  3.000
 9Y8  SAQ  NAP  CAO  110.85  3.000
 9Y8  CAO  NAP  CAK  116.26  3.000
 9Y8  SAQ  NAP  CAK  118.01  3.000
 9Y8  CAJ  CAO  CAN  105.74  3.000
 9Y8  CAJ  CAO  NAP  130.95  3.000
 9Y8  CAN  CAO  NAP  123.27  3.000
 9Y8  CAT  SAQ  OAM  109.40  3.000
 9Y8  OAM  SAQ  OAL  119.75  3.000
 9Y8  CAT  SAQ  OAL  107.90  3.000
 9Y8  OAL  SAQ  NAP  106.91  3.000
 9Y8  OAM  SAQ  NAP  108.54  3.000
 9Y8  CAT  SAQ  NAP  103.06  3.000
 9Y8  CAS  CAT  CAU  121.78  3.000
 9Y8  CAS  CAT  SAQ  118.12  3.000
 9Y8  CAU  CAT  SAQ  120.04  3.000
 9Y8  H4   CAU  CAV  120.28  3.000
 9Y8  H4   CAU  CAT  120.80  3.000
 9Y8  CAV  CAU  CAT  118.92  3.000
 9Y8  H5   CAV  CAW  120.18  3.000
 9Y8  H5   CAV  CAU  119.75  3.000
 9Y8  CAW  CAV  CAU  120.07  3.000
 9Y8  H6   CAW  CAR  119.42  3.000
 9Y8  H6   CAW  CAV  119.85  3.000
 9Y8  CAR  CAW  CAV  120.73  3.000
 9Y8  H7   CAR  CAS  120.32  3.000
 9Y8  H7   CAR  CAW  119.60  3.000
 9Y8  CAS  CAR  CAW  120.07  3.000
 9Y8  CAN  CAS  CAR  124.28  3.000
 9Y8  CAN  CAS  CAT  117.20  3.000
 9Y8  CAR  CAS  CAT  118.40  3.000
 9Y8  NAH  CAN  CAS  129.21  3.000
 9Y8  NAH  CAN  CAO  105.58  3.000
 9Y8  CAS  CAN  CAO  125.19  3.000
 9Y8  H8   NAH  NAI  119.15  3.000
 9Y8  H8   NAH  CAN  127.89  3.000
 9Y8  NAI  NAH  CAN  112.84  3.000
 9Y8  CAJ  NAI  NAH  106.68  3.000
 9Y8  CAG  CAJ  NAI  120.98  3.000
 9Y8  CAG  CAJ  CAO  129.86  3.000
 9Y8  NAI  CAJ  CAO  109.15  3.000
 9Y8  CAF  CAG  CAB  118.62  3.000
 9Y8  CAB  CAG  CAJ  120.21  3.000
 9Y8  CAF  CAG  CAJ  121.16  3.000
 9Y8  H9   CAB  CAC  119.06  3.000
 9Y8  H9   CAB  CAG  119.88  3.000
 9Y8  CAC  CAB  CAG  121.07  3.000
 9Y8  H10  CAC  CAD  120.56  3.000
 9Y8  H10  CAC  CAB  120.80  3.000
 9Y8  CAD  CAC  CAB  118.64  3.000
 9Y8  CAE  CAD  FAA  118.99  3.000
 9Y8  FAA  CAD  CAC  119.02  3.000
 9Y8  CAE  CAD  CAC  121.99  3.000
 9Y8  H11  CAE  CAF  120.70  3.000
 9Y8  H11  CAE  CAD  120.57  3.000
 9Y8  CAF  CAE  CAD  118.73  3.000
 9Y8  H12  CAF  CAE  118.67  3.000
 9Y8  H12  CAF  CAG  120.38  3.000
 9Y8  CAE  CAF  CAG  120.95  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
 9Y8  CONST_03  NAI  NAH  CAN  CAO    0.00   0.0  0
 9Y8  CONST_04  NAH  NAI  CAJ  CAO    0.00   0.0  0
 9Y8  CONST_07  CAW  CAV  CAU  CAT    0.00   0.0  0
 9Y8  CONST_08  CAW  CAR  CAS  CAT    0.00   0.0  0
 9Y8  CONST_09  NAH  CAN  CAS  CAT  180.00   0.0  0
 9Y8  CONST_10  CAR  CAW  CAV  CAU    0.00   0.0  0
 9Y8  CONST_11  CAR  CAS  CAT  CAU    0.00   0.0  0
 9Y8  CONST_12  CAN  CAS  CAT  CAU  180.00   0.0  0
 9Y8  CONST_13  CAS  CAR  CAW  CAV    0.00   0.0  0
 9Y8  CONST_14  CAS  CAT  CAU  CAV    0.00   0.0  0
 9Y8  CONST_15  CAN  CAS  CAR  CAW  180.00   0.0  0
 9Y8  CONST_17  NAI  NAH  CAN  CAS  180.00   0.0  0
 9Y8  CONST_18  CAJ  CAO  CAN  CAS  180.00   0.0  0
 9Y8  CONST_19  CAJ  NAI  NAH  CAN    0.00   0.0  0
 9Y8  CONST_20  NAI  CAJ  CAO  CAN    0.00   0.0  0
 9Y8  CONST_21  CAG  CAJ  CAO  CAN  180.00   0.0  0
 9Y8  CONST_22  CAJ  CAO  CAN  NAH    0.00   0.0  0
 9Y8  CONST_23  CAG  CAJ  NAI  NAH  180.00   0.0  0
 9Y8  CONST_26  CAE  CAF  CAG  CAJ  180.00   0.0  0
 9Y8  CONST_27  CAC  CAB  CAG  CAJ  180.00   0.0  0
 9Y8  CONST_28  CAD  CAE  CAF  CAG    0.00   0.0  0
 9Y8  CONST_29  CAD  CAC  CAB  CAG    0.00   0.0  0
 9Y8  CONST_30  CAE  CAF  CAG  CAB    0.00   0.0  0
 9Y8  CONST_31  CAE  CAD  CAC  CAB    0.00   0.0  0
 9Y8  CONST_32  CAF  CAG  CAB  CAC    0.00   0.0  0
 9Y8  CONST_33  CAF  CAE  CAD  CAC    0.00   0.0  0
 9Y8  CONST_34  CAG  CAJ  CAO  NAP    0.00   0.0  0
 9Y8  CONST_35  FAA  CAD  CAC  CAB  180.00   0.0  0
 9Y8  CONST_36  CAF  CAE  CAD  FAA  180.00   0.0  0
 9Y8  CONST_37  H8   NAH  CAN  CAO  180.00   0.0  0
 9Y8  CONST_38  H4   CAU  CAT  SAQ    0.00   0.0  0
 9Y8  CONST_39  H5   CAV  CAU  CAT  180.00   0.0  0
 9Y8  CONST_40  H7   CAR  CAS  CAT  180.00   0.0  0
 9Y8  CONST_41  H6   CAW  CAV  CAU  180.00   0.0  0
 9Y8  CONST_42  H12  CAF  CAG  CAJ    0.00   0.0  0
 9Y8  CONST_43  H9   CAB  CAG  CAJ    0.00   0.0  0
 9Y8  CONST_44  H11  CAE  CAF  CAG  180.00   0.0  0
 9Y8  CONST_45  H10  CAC  CAB  CAG  180.00   0.0  0
 9Y8  Var_01    CAU  CAT  SAQ  NAP  144.14  30.0  1
 9Y8  Var_02    CAT  SAQ  NAP  CAO   50.75  30.0  1
 9Y8  Var_03    CAN  CAO  NAP  SAQ  -37.38  30.0  1
 9Y8  Var_04    H1   CAK  NAP  CAO  170.95  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
 9Y8  plan-1  CAJ  0.020
 9Y8  plan-1  CAG  0.020
 9Y8  plan-1  CAB  0.020
 9Y8  plan-1  CAC  0.020
 9Y8  plan-1  CAD  0.020
 9Y8  plan-1  FAA  0.020
 9Y8  plan-1  CAE  0.020
 9Y8  plan-1  CAF  0.020
 9Y8  plan-1  H9   0.020
 9Y8  plan-1  H10  0.020
 9Y8  plan-1  H11  0.020
 9Y8  plan-1  H12  0.020
 9Y8  plan-2  NAP  0.020
 9Y8  plan-2  CAO  0.020
 9Y8  plan-2  CAS  0.020
 9Y8  plan-2  CAN  0.020
 9Y8  plan-2  NAH  0.020
 9Y8  plan-2  NAI  0.020
 9Y8  plan-2  CAJ  0.020
 9Y8  plan-2  CAG  0.020
 9Y8  plan-2  H8   0.020
 9Y8  plan-3  SAQ  0.020
 9Y8  plan-3  CAT  0.020
 9Y8  plan-3  CAU  0.020
 9Y8  plan-3  CAV  0.020
 9Y8  plan-3  CAW  0.020
 9Y8  plan-3  CAR  0.020
 9Y8  plan-3  CAS  0.020
 9Y8  plan-3  CAN  0.020
 9Y8  plan-3  H4   0.020
 9Y8  plan-3  H5   0.020
 9Y8  plan-3  H6   0.020
 9Y8  plan-3  H7   0.020
 9Y8  plan-4  CAK  0.020
 9Y8  plan-4  NAP  0.020
 9Y8  plan-4  CAO  0.020
 9Y8  plan-4  SAQ  0.020

