# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 06:30:46 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3
#
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
 2J9  2J9  '4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide'  ligand  27  16  .  2022-07-22  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_2J9
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
 2J9  CAG  C  CH2   0  -0.487  -3.2071  -1.8818  -0.6121
 2J9  CAH  C  CH2   0  -0.507  -4.0128  -0.7159  -0.1401
 2J9  CAN  C  CH1   0  -0.122  -2.7086  -1.0356   0.5196
 2J9  NAO  N  NR6   0  -0.539  -1.6127  -0.1501   0.2863
 2J9  CAI  C  C     0  -0.202  -1.7670   1.2191   0.7280
 2J9  NAJ  N  NR16  0  -0.699  -1.0187   2.1400  -0.1051
 2J9  SAP  S  S     0   1.371   0.6139   1.9425   0.0384
 2J9  OAA  O  OS    0  -0.654   1.0067   2.3998   1.3597
 2J9  OAB  O  OS    0  -0.648   1.2460   2.5443  -1.1221
 2J9  CAM  C  CR66  0  -0.288   0.7826   0.1887  -0.0135
 2J9  CAL  C  CR66  0   0.477  -0.3388  -0.6502   0.1381
 2J9  CAE  C  CR16  0  -0.326  -0.0878  -2.0333   0.1086
 2J9  CAD  C  CR16  0  -0.384   1.1840  -2.5359  -0.0778
 2J9  CAK  C  CR6   0   0.510   2.2513  -1.6688  -0.2348
 2J9  FAC  F  F     0  -0.315   3.4855  -2.1675  -0.4156
 2J9  CAF  C  CR16  0  -0.401   2.0685  -0.3095  -0.2036
 2J9  H1   H  HCH2  0   0.263  -3.5453  -2.8822  -0.3754
 2J9  H2   H  HCH2  0   0.265  -2.7001  -1.7881  -1.5641
 2J9  H3   H  HCH2  0   0.263  -4.0517   0.1561  -0.7813
 2J9  H4   H  HCH2  0   0.265  -4.9158  -0.8989   0.4268
 2J9  H5   H  HCH1  0   0.273  -2.7577  -1.4749   1.5144
 2J9  H6   H  H     0   0.297  -2.8182   1.4890   0.6715
 2J9  H7   H  H     0   0.278  -1.4466   1.3552   1.7659
 2J9  H8   H  HNR6  0   0.417  -1.3123   2.1287  -1.0788
 2J9  H9   H  HCR6  0   0.300  -0.9007  -2.7316   0.2374
 2J9  H10  H  HCR6  0   0.292   1.3430  -3.6064  -0.0925
 2J9  H11  H  HCR6  0   0.301   2.9124   0.3580  -0.3279

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
 2J9  OAB  SAP  double    1.452  0.020  1.452
 2J9  SAP  NAJ  single    1.651  0.020  1.651
 2J9  SAP  OAA  double    1.452  0.020  1.452
 2J9  SAP  CAM  single    1.763  0.020  1.763
 2J9  NAJ  CAI  single    1.450  0.020  1.450
 2J9  CAI  NAO  single    1.447  0.020  1.447
 2J9  CAM  CAF  aromatic  1.392  0.020  1.392
 2J9  CAM  CAL  aromatic  1.409  0.020  1.409
 2J9  CAF  CAK  aromatic  1.372  0.020  1.372
 2J9  NAO  CAL  single    1.377  0.020  1.377
 2J9  NAO  CAN  single    1.428  0.020  1.428
 2J9  CAL  CAE  aromatic  1.406  0.020  1.406
 2J9  CAK  FAC  single    1.343  0.020  1.343
 2J9  CAK  CAD  aromatic  1.384  0.020  1.384
 2J9  CAH  CAN  single    1.496  0.020  1.496
 2J9  CAH  CAG  single    1.494  0.020  1.494
 2J9  CAN  CAG  single    1.498  0.020  1.498
 2J9  CAE  CAD  aromatic  1.380  0.020  1.380
 2J9  CAG  H1   single    0.970  0.020  1.090
 2J9  CAG  H2   single    0.970  0.020  1.090
 2J9  CAH  H3   single    0.970  0.020  1.090
 2J9  CAH  H4   single    0.970  0.020  1.090
 2J9  CAN  H5   single    0.970  0.020  1.090
 2J9  CAI  H6   single    0.970  0.020  1.090
 2J9  CAI  H7   single    0.970  0.020  1.090
 2J9  NAJ  H8   single    0.890  0.020  1.040
 2J9  CAE  H9   single    0.930  0.020  1.080
 2J9  CAD  H10  single    0.930  0.020  1.080
 2J9  CAF  H11  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
 2J9  H2   CAG  H1   114.76  3.000
 2J9  H2   CAG  CAN  117.35  3.000
 2J9  H1   CAG  CAN  117.44  3.000
 2J9  H2   CAG  CAH  117.57  3.000
 2J9  H1   CAG  CAH  118.93  3.000
 2J9  CAN  CAG  CAH   60.00  3.000
 2J9  H4   CAH  H3   114.61  3.000
 2J9  H4   CAH  CAN  117.42  3.000
 2J9  H3   CAH  CAN  117.67  3.000
 2J9  H4   CAH  CAG  118.93  3.000
 2J9  H3   CAH  CAG  117.43  3.000
 2J9  CAN  CAH  CAG   60.15  3.000
 2J9  H5   CAN  NAO  115.73  3.000
 2J9  H5   CAN  CAH  116.73  3.000
 2J9  NAO  CAN  CAH  117.67  3.000
 2J9  H5   CAN  CAG  116.57  3.000
 2J9  CAH  CAN  CAG   59.85  3.000
 2J9  NAO  CAN  CAG  118.82  3.000
 2J9  CAL  NAO  CAI  118.38  3.000
 2J9  CAL  NAO  CAN  120.16  3.000
 2J9  CAI  NAO  CAN  117.07  3.000
 2J9  H7   CAI  H6   107.55  3.000
 2J9  H7   CAI  NAJ  108.35  3.000
 2J9  H6   CAI  NAJ  108.16  3.000
 2J9  H7   CAI  NAO  112.08  3.000
 2J9  H6   CAI  NAO  108.80  3.000
 2J9  NAJ  CAI  NAO  111.75  3.000
 2J9  H8   NAJ  SAP  111.56  3.000
 2J9  H8   NAJ  CAI  113.21  3.000
 2J9  SAP  NAJ  CAI  112.61  3.000
 2J9  CAM  SAP  OAB  110.31  3.000
 2J9  CAM  SAP  OAA  108.31  3.000
 2J9  OAB  SAP  OAA  118.61  3.000
 2J9  CAM  SAP  NAJ  102.19  3.000
 2J9  OAA  SAP  NAJ  107.99  3.000
 2J9  OAB  SAP  NAJ  108.15  3.000
 2J9  CAF  CAM  CAL  122.48  3.000
 2J9  CAL  CAM  SAP  120.88  3.000
 2J9  CAF  CAM  SAP  116.65  3.000
 2J9  CAE  CAL  CAM  116.20  3.000
 2J9  CAE  CAL  NAO  121.66  3.000
 2J9  CAM  CAL  NAO  122.14  3.000
 2J9  H9   CAE  CAD  118.33  3.000
 2J9  H9   CAE  CAL  119.97  3.000
 2J9  CAD  CAE  CAL  121.70  3.000
 2J9  H10  CAD  CAK  120.32  3.000
 2J9  H10  CAD  CAE  119.83  3.000
 2J9  CAK  CAD  CAE  119.85  3.000
 2J9  CAF  CAK  FAC  119.56  3.000
 2J9  FAC  CAK  CAD  119.42  3.000
 2J9  CAF  CAK  CAD  121.02  3.000
 2J9  H11  CAF  CAK  120.27  3.000
 2J9  H11  CAF  CAM  120.99  3.000
 2J9  CAK  CAF  CAM  118.74  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
 2J9  CONST_01  CAD  CAK  CAF  CAM     0.00   0.0  0
 2J9  CONST_02  CAD  CAE  CAL  CAM     0.00   0.0  0
 2J9  CONST_03  CAK  CAF  CAM  CAL     0.00   0.0  0
 2J9  CONST_04  CAK  CAD  CAE  CAL     0.00   0.0  0
 2J9  CONST_05  CAF  CAM  CAL  CAE     0.00   0.0  0
 2J9  CONST_06  CAF  CAK  CAD  CAE     0.00   0.0  0
 2J9  CONST_07  FAC  CAK  CAF  CAM   180.00   0.0  0
 2J9  CONST_08  FAC  CAK  CAD  CAE   180.00   0.0  0
 2J9  CONST_09  H9   CAE  CAL  NAO     0.00   0.0  0
 2J9  CONST_10  H11  CAF  CAM  SAP     0.00   0.0  0
 2J9  CONST_11  H10  CAD  CAE  CAL   180.00   0.0  0
 2J9  Var_01    NAO  CAN  CAH  CAG   108.96  30.0  1
 2J9  Var_02    CAI  NAO  CAN  CAG   130.83  30.0  2
 2J9  Var_03    NAJ  CAI  NAO  CAN  -149.85  30.0  1
 2J9  Var_04    CAM  CAL  NAO  CAN  -176.12  30.0  1
 2J9  Var_05    SAP  NAJ  CAI  NAO   -67.03  30.0  1
 2J9  Var_06    CAM  SAP  NAJ  CAI    44.21  30.0  1
 2J9  Var_07    CAF  CAM  SAP  NAJ   166.59  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
 2J9  chir_01  CAN  NAO  CAH  CAG  both

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
 2J9  plan-1  CAI  0.020
 2J9  plan-1  NAJ  0.020
 2J9  plan-1  SAP  0.020
 2J9  plan-1  H8   0.020
 2J9  plan-2  NAO  0.020
 2J9  plan-2  SAP  0.020
 2J9  plan-2  CAM  0.020
 2J9  plan-2  CAL  0.020
 2J9  plan-2  CAE  0.020
 2J9  plan-2  CAD  0.020
 2J9  plan-2  CAK  0.020
 2J9  plan-2  FAC  0.020
 2J9  plan-2  CAF  0.020
 2J9  plan-2  H9   0.020
 2J9  plan-2  H10  0.020
 2J9  plan-2  H11  0.020

