# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 19:00:53 2022
#   Inital geometry file: a 74 line input string
#   Ligand name: ~{N},~{N}-dimethylisoquinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)c1cccc2cnccc12
#
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
 P4W  P4W  ~{N},~{N}-dimethylisoquinoline-5-sulfonamide  ligand  28  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P4W
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
 P4W  C10  C  CR66  0   0.307  15.4044  -25.5360  -25.2301
 P4W  N    N  N     0  -0.555  12.6860  -26.6270  -26.6241
 P4W  C    C  CH3   0  -0.527  11.6566  -25.7881  -26.0209
 P4W  O    O  OS    0  -0.651  14.7355  -26.8016  -28.0642
 P4W  C1   C  CH3   0  -0.526  12.1646  -27.8512  -27.2271
 P4W  C2   C  CR6   0  -0.276  14.6562  -24.8847  -26.2494
 P4W  C3   C  CR16  0  -0.231  14.5890  -23.5177  -26.3156
 P4W  C4   C  CR16  0  -0.251  15.2581  -22.7163  -25.3725
 P4W  C5   C  CR16  0  -0.279  15.9902  -23.3037  -24.3813
 P4W  C6   C  CR66  0  -0.019  16.0753  -24.7101  -24.2960
 P4W  C7   C  CR16  0  -0.077  16.8334  -25.3290  -23.2746
 P4W  C8   C  CR16  0  -0.071  16.3047  -27.4026  -24.0221
 P4W  C9   C  CR16  0  -0.389  15.5416  -26.9314  -25.0541
 P4W  N1   N  N     0  -0.398  16.9528  -26.6192  -23.1342
 P4W  O1   O  OS    0  -0.640  13.2233  -24.8560  -28.4385
 P4W  S    S  S     0   1.369  13.8228  -25.8100  -27.5139
 P4W  H1   H  HCH3  0   0.265  11.1333  -26.3882  -25.2788
 P4W  H2   H  HCH3  0   0.264  12.0981  -24.9406  -25.4992
 P4W  H3   H  HCH3  0   0.243  10.9288  -25.4191  -26.7479
 P4W  H4   H  HCH3  0   0.263  11.6267  -28.3920  -26.4505
 P4W  H5   H  HCH3  0   0.239  11.4735  -27.6564  -28.0515
 P4W  H6   H  HCH3  0   0.266  12.9730  -28.4866  -27.5764
 P4W  H7   H  HCR6  0   0.295  14.0128  -23.0373  -27.0943
 P4W  H8   H  HCR6  0   0.279  15.1835  -21.6403  -25.4442
 P4W  H9   H  HCR6  0   0.278  16.5132  -22.7008  -23.6491
 P4W  H10  H  HCR6  0   0.276  17.3529  -24.6975  -22.5593
 P4W  H11  H  HCR6  0   0.272  16.4173  -28.4710  -23.8824
 P4W  H12  H  HCR6  0   0.274  15.0648  -27.6403  -25.7120

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
 P4W  O1   S    double    1.457  0.020  1.457
 P4W  O    S    double    1.456  0.020  1.456
 P4W  S    N    single    1.659  0.020  1.659
 P4W  S    C2   single    1.775  0.020  1.775
 P4W  C1   N    single    1.461  0.020  1.461
 P4W  N    C    single    1.459  0.020  1.459
 P4W  C3   C2   aromatic  1.370  0.020  1.370
 P4W  C3   C4   aromatic  1.407  0.020  1.407
 P4W  C2   C10  aromatic  1.422  0.020  1.422
 P4W  C4   C5   aromatic  1.365  0.020  1.365
 P4W  C10  C9   aromatic  1.413  0.020  1.413
 P4W  C10  C6   aromatic  1.416  0.020  1.416
 P4W  C9   C8   aromatic  1.367  0.020  1.367
 P4W  C5   C6   aromatic  1.412  0.020  1.412
 P4W  C6   C7   aromatic  1.415  0.020  1.415
 P4W  C8   N1   aromatic  1.350  0.020  1.350
 P4W  C7   N1   aromatic  1.303  0.020  1.303
 P4W  C    H1   single    0.970  0.020  1.090
 P4W  C    H2   single    0.970  0.020  1.090
 P4W  C    H3   single    0.970  0.020  1.090
 P4W  C1   H4   single    0.970  0.020  1.090
 P4W  C1   H5   single    0.970  0.020  1.090
 P4W  C1   H6   single    0.970  0.020  1.090
 P4W  C3   H7   single    0.930  0.020  1.080
 P4W  C4   H8   single    0.930  0.020  1.080
 P4W  C5   H9   single    0.930  0.020  1.080
 P4W  C7   H10  single    0.930  0.020  1.080
 P4W  C8   H11  single    0.930  0.020  1.080
 P4W  C9   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
 P4W  C9   C10  C6   116.60  3.000
 P4W  C6   C10  C2   117.06  3.000
 P4W  C9   C10  C2   126.33  3.000
 P4W  S    N    C1   115.84  3.000
 P4W  C1   N    C    113.63  3.000
 P4W  S    N    C    114.98  3.000
 P4W  H3   C    H2   109.03  3.000
 P4W  H3   C    H1   108.63  3.000
 P4W  H2   C    H1   107.30  3.000
 P4W  H3   C    N    112.90  3.000
 P4W  H2   C    N    111.08  3.000
 P4W  H1   C    N    107.71  3.000
 P4W  H6   C1   H5   109.41  3.000
 P4W  H6   C1   H4   107.85  3.000
 P4W  H5   C1   H4   108.30  3.000
 P4W  H6   C1   N    110.94  3.000
 P4W  H5   C1   N    112.80  3.000
 P4W  H4   C1   N    107.36  3.000
 P4W  S    C2   C3   117.56  3.000
 P4W  C3   C2   C10  121.14  3.000
 P4W  S    C2   C10  121.26  3.000
 P4W  H7   C3   C4   118.89  3.000
 P4W  H7   C3   C2   120.27  3.000
 P4W  C4   C3   C2   120.84  3.000
 P4W  H8   C4   C5   120.90  3.000
 P4W  H8   C4   C3   119.32  3.000
 P4W  C5   C4   C3   119.78  3.000
 P4W  H9   C5   C6   118.99  3.000
 P4W  H9   C5   C4   120.68  3.000
 P4W  C6   C5   C4   120.33  3.000
 P4W  C7   C6   C5   120.79  3.000
 P4W  C7   C6   C10  118.37  3.000
 P4W  C5   C6   C10  120.85  3.000
 P4W  H10  C7   N1   117.43  3.000
 P4W  H10  C7   C6   118.51  3.000
 P4W  N1   C7   C6   124.05  3.000
 P4W  H11  C8   N1   115.95  3.000
 P4W  H11  C8   C9   119.68  3.000
 P4W  N1   C8   C9   124.36  3.000
 P4W  H12  C9   C8   118.74  3.000
 P4W  H12  C9   C10  122.02  3.000
 P4W  C8   C9   C10  119.24  3.000
 P4W  C8   N1   C7   117.37  3.000
 P4W  O1   S    C2   107.69  3.000
 P4W  C2   S    O    109.27  3.000
 P4W  O1   S    O    117.64  3.000
 P4W  C2   S    N    101.33  3.000
 P4W  O    S    N    107.28  3.000
 P4W  O1   S    N    112.38  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
 P4W  CONST_01  C4   C3   C2   C10     0.00   0.0  0
 P4W  CONST_02  N1   C8   C9   C10     0.00   0.0  0
 P4W  CONST_03  C4   C5   C6   C10     0.00   0.0  0
 P4W  CONST_04  N1   C7   C6   C10     0.00   0.0  0
 P4W  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 P4W  CONST_06  C8   C9   C10  C2    180.00   0.0  0
 P4W  CONST_07  C5   C6   C10  C2      0.00   0.0  0
 P4W  CONST_08  C7   C6   C10  C2    180.00   0.0  0
 P4W  CONST_09  C9   C10  C2   C3    180.00   0.0  0
 P4W  CONST_10  C6   C10  C2   C3      0.00   0.0  0
 P4W  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 P4W  CONST_12  C7   C6   C5   C4    180.00   0.0  0
 P4W  CONST_13  C9   C10  C6   C5    180.00   0.0  0
 P4W  CONST_14  N1   C7   C6   C5    180.00   0.0  0
 P4W  CONST_15  C8   C9   C10  C6      0.00   0.0  0
 P4W  CONST_16  C8   N1   C7   C6      0.00   0.0  0
 P4W  CONST_17  C9   C10  C6   C7      0.00   0.0  0
 P4W  CONST_18  C9   C8   N1   C7      0.00   0.0  0
 P4W  CONST_19  S    C2   C3   C4    180.00   0.0  0
 P4W  CONST_20  S    C2   C10  C6    180.00   0.0  0
 P4W  CONST_21  S    C2   C10  C9      0.00   0.0  0
 P4W  CONST_22  H7   C3   C2   C10   180.00   0.0  0
 P4W  CONST_23  H11  C8   C9   C10   180.00   0.0  0
 P4W  CONST_24  H9   C5   C6   C10   180.00   0.0  0
 P4W  CONST_25  H10  C7   C6   C10   180.00   0.0  0
 P4W  CONST_26  H8   C4   C3   C2    180.00   0.0  0
 P4W  CONST_27  H12  C9   C10  C2      0.00   0.0  0
 P4W  Var_01    O1   S    C2   C10  -176.65  30.0  2
 P4W  Var_02    C2   S    N    C      67.09  30.0  2
 P4W  Var_03    H4   C1   N    C     -56.89  30.0  3
 P4W  Var_04    H1   C    N    C1     57.09  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
 P4W  plan-1  C10  0.020
 P4W  plan-1  C2   0.020
 P4W  plan-1  C3   0.020
 P4W  plan-1  C4   0.020
 P4W  plan-1  C5   0.020
 P4W  plan-1  C6   0.020
 P4W  plan-1  C7   0.020
 P4W  plan-1  C8   0.020
 P4W  plan-1  C9   0.020
 P4W  plan-1  N1   0.020
 P4W  plan-1  S    0.020
 P4W  plan-1  H7   0.020
 P4W  plan-1  H8   0.020
 P4W  plan-1  H9   0.020
 P4W  plan-1  H10  0.020
 P4W  plan-1  H11  0.020
 P4W  plan-1  H12  0.020

