# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 16:53:10 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-cyclopropyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-7-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 5PX  5PX  4-cyclopropyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-7-ol  ligand  28  16  .  2022-07-23  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_5PX
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
 5PX  C1   C  CR16  0  -0.327   0.5509   2.0362   0.2283
 5PX  C2   C  CR16  0  -0.308  -0.5678   2.8332   0.1102
 5PX  C3   C  CR6   0   0.342  -1.8341   2.2798  -0.0845
 5PX  C4   C  CR16  0  -0.375  -1.9466   0.9046  -0.1531
 5PX  C5   C  CR6   0  -0.288  -0.8119   0.1040  -0.0328
 5PX  N1   N  NC1   0  -0.700   0.4750  -2.2155  -0.2699
 5PX  C6   C  CH2   0  -0.202   1.4130  -1.5454   0.6122
 5PX  N2   N  NT    0  -0.539   1.5991  -0.1639   0.2349
 5PX  C7   C  CR6   0   0.454   0.4739   0.6357   0.1529
 5PX  O1   O  OH1   0  -0.635  -2.8842   3.1209  -0.1929
 5PX  S1   S  S     0   1.367  -1.0654  -1.6377  -0.1162
 5PX  O2   O  OS    0  -0.657  -1.5836  -2.0904   1.1634
 5PX  O3   O  OS    0  -0.652  -1.7985  -1.9808  -1.3230
 5PX  C8   C  CH1   0  -0.120   2.8695   0.4244   0.5064
 5PX  C9   C  CH2   0  -0.485   3.5536   1.1883  -0.5858
 5PX  C10  C  CH2   0  -0.508   4.0654  -0.1559  -0.1800
 5PX  H1   H  HCR6  0   0.290   1.5055   2.5153   0.3905
 5PX  H2   H  HCR6  0   0.277  -0.4594   3.9084   0.1774
 5PX  H3   H  HCR6  0   0.291  -2.9166   0.4444  -0.3076
 5PX  H4   H  HNC1  0   0.414   0.7768  -2.2196  -1.2406
 5PX  H5   H  HCH2  0   0.273   1.0503  -1.6522   1.6402
 5PX  H6   H  HCH2  0   0.295   2.3669  -2.0625   0.5484
 5PX  H7   H  HOH1  0   0.476  -3.7055   2.6265  -0.2903
 5PX  H8   H  HCH1  0   0.269   3.0225   0.7864   1.5220
 5PX  H9   H  HCH2  0   0.262   3.0382   1.2604  -1.5350
 5PX  H10  H  HCH2  0   0.261   4.1152   2.0705  -0.3073
 5PX  H11  H  HCH2  0   0.263   4.9838  -0.2150   0.3886
 5PX  H12  H  HCH2  0   0.262   3.9072  -0.9785  -0.8662

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
 5PX  O3   S1   double    1.453  0.020  1.453
 5PX  N1   S1   single    1.652  0.020  1.652
 5PX  N1   C6   single    1.452  0.020  1.452
 5PX  S1   O2   double    1.453  0.020  1.453
 5PX  S1   C5   single    1.762  0.020  1.762
 5PX  C6   N2   single    1.444  0.020  1.444
 5PX  C5   C4   aromatic  1.394  0.020  1.394
 5PX  C5   C7   aromatic  1.404  0.020  1.404
 5PX  C4   C3   aromatic  1.382  0.020  1.382
 5PX  N2   C7   single    1.383  0.020  1.383
 5PX  N2   C8   single    1.426  0.020  1.426
 5PX  C7   C1   aromatic  1.405  0.020  1.405
 5PX  C3   O1   single    1.350  0.020  1.350
 5PX  C3   C2   aromatic  1.396  0.020  1.396
 5PX  C10  C8   single    1.496  0.020  1.496
 5PX  C10  C9   single    1.494  0.020  1.494
 5PX  C8   C9   single    1.498  0.020  1.498
 5PX  C1   C2   aromatic  1.379  0.020  1.379
 5PX  C1   H1   single    0.930  0.020  1.080
 5PX  C2   H2   single    0.930  0.020  1.080
 5PX  C4   H3   single    0.930  0.020  1.080
 5PX  N1   H4   single    0.890  0.020  1.040
 5PX  C6   H5   single    0.970  0.020  1.090
 5PX  C6   H6   single    0.970  0.020  1.090
 5PX  O1   H7   single    0.850  0.020  0.980
 5PX  C8   H8   single    0.970  0.020  1.090
 5PX  C9   H9   single    0.970  0.020  1.090
 5PX  C9   H10  single    0.970  0.020  1.090
 5PX  C10  H11  single    0.970  0.020  1.090
 5PX  C10  H12  single    0.970  0.020  1.090

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
 5PX  H1   C1   C7   119.91  3.000
 5PX  H1   C1   C2   118.27  3.000
 5PX  C7   C1   C2   121.82  3.000
 5PX  H2   C2   C3   119.55  3.000
 5PX  H2   C2   C1   119.18  3.000
 5PX  C3   C2   C1   121.27  3.000
 5PX  O1   C3   C4   123.57  3.000
 5PX  O1   C3   C2   118.04  3.000
 5PX  C4   C3   C2   118.39  3.000
 5PX  H3   C4   C5   119.78  3.000
 5PX  H3   C4   C3   120.14  3.000
 5PX  C5   C4   C3   120.08  3.000
 5PX  S1   C5   C7   120.83  3.000
 5PX  C7   C5   C4   122.65  3.000
 5PX  S1   C5   C4   116.52  3.000
 5PX  H4   N1   S1   111.54  3.000
 5PX  H4   N1   C6   112.97  3.000
 5PX  S1   N1   C6   112.61  3.000
 5PX  H6   C6   H5   107.41  3.000
 5PX  H6   C6   N2   109.07  3.000
 5PX  H5   C6   N2   112.40  3.000
 5PX  H6   C6   N1   108.17  3.000
 5PX  H5   C6   N1   108.14  3.000
 5PX  N2   C6   N1   111.48  3.000
 5PX  C8   N2   C7   119.84  3.000
 5PX  C8   N2   C6   117.37  3.000
 5PX  C7   N2   C6   117.63  3.000
 5PX  N2   C7   C5   122.28  3.000
 5PX  N2   C7   C1   121.92  3.000
 5PX  C5   C7   C1   115.78  3.000
 5PX  H7   O1   C3   110.57  3.000
 5PX  O3   S1   O2   118.55  3.000
 5PX  O2   S1   N1   107.79  3.000
 5PX  O3   S1   N1   108.09  3.000
 5PX  O2   S1   C5   108.52  3.000
 5PX  N1   S1   C5   102.47  3.000
 5PX  O3   S1   C5   110.20  3.000
 5PX  H8   C8   C10  116.40  3.000
 5PX  H8   C8   C9   116.51  3.000
 5PX  C10  C8   C9    59.88  3.000
 5PX  H8   C8   N2   116.09  3.000
 5PX  C9   C8   N2   118.57  3.000
 5PX  C10  C8   N2   117.69  3.000
 5PX  H10  C9   H9   114.73  3.000
 5PX  H10  C9   C10  119.05  3.000
 5PX  H9   C9   C10  117.46  3.000
 5PX  H10  C9   C8   117.71  3.000
 5PX  H9   C9   C8   117.12  3.000
 5PX  C10  C9   C8    59.99  3.000
 5PX  H12  C10  H11  114.55  3.000
 5PX  H12  C10  C9   117.46  3.000
 5PX  H11  C10  C9   118.86  3.000
 5PX  H12  C10  C8   117.95  3.000
 5PX  H11  C10  C8   117.30  3.000
 5PX  C9   C10  C8    60.13  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
 5PX  CONST_01  C4   C5   C7  C1    0.00   0.0  0
 5PX  CONST_02  C4   C3   C2  C1    0.00   0.0  0
 5PX  CONST_03  C5   C4   C3  C2    0.00   0.0  0
 5PX  CONST_04  C5   C7   C1  C2    0.00   0.0  0
 5PX  CONST_05  C7   C5   C4  C3    0.00   0.0  0
 5PX  CONST_06  C7   C1   C2  C3    0.00   0.0  0
 5PX  CONST_07  O1   C3   C2  C1  180.00   0.0  0
 5PX  CONST_08  O1   C3   C4  C5  180.00   0.0  0
 5PX  CONST_09  H3   C4   C3  C2  180.00   0.0  0
 5PX  CONST_10  H1   C1   C2  C3  180.00   0.0  0
 5PX  CONST_11  H2   C2   C3  C4  180.00   0.0  0
 5PX  Var_01    C6   N2   C7  C1  158.92  30.0  1
 5PX  Var_02    N1   S1   C5  C4  168.23  30.0  1
 5PX  Var_03    C6   N1   S1  C5   42.83  30.0  1
 5PX  Var_04    C7   N2   C6  N1   55.69  30.0  1
 5PX  Var_05    C10  C8   N2  C6   62.61  30.0  3
 5PX  Var_06    S1   N1   C6  N2  -67.35  30.0  1
 5PX  Var_07    C9   C10  C8  N2  108.66  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
 5PX  chir_01  C8  N2  C10  C9  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
 5PX  plan-1  N1  0.020
 5PX  plan-1  C6  0.020
 5PX  plan-1  S1  0.020
 5PX  plan-1  H4  0.020
 5PX  plan-2  C1  0.020
 5PX  plan-2  C2  0.020
 5PX  plan-2  C3  0.020
 5PX  plan-2  C4  0.020
 5PX  plan-2  C5  0.020
 5PX  plan-2  N2  0.020
 5PX  plan-2  C7  0.020
 5PX  plan-2  O1  0.020
 5PX  plan-2  S1  0.020
 5PX  plan-2  H1  0.020
 5PX  plan-2  H2  0.020
 5PX  plan-2  H3  0.020

