# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:21:32 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(C)c2ccc(N[S](C)(=O)=O)cc12
#
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
 5WS  5WS  ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide  ligand  32  18  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5WS
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
 5WS  CAA  C  CH3   0  -0.752  -3.5403   2.7134  -0.2758
 5WS  CAL  C  CR6   0   0.271  -3.0268   1.3157  -0.1503
 5WS  CAI  C  CR16  0  -0.524  -3.8472   0.2568  -0.3015
 5WS  CAN  C  CR6   0   0.559  -3.4052  -1.1177  -0.1993
 5WS  OAD  O  O     0  -0.499  -4.1714  -2.0633  -0.3443
 5WS  NAQ  N  NR6   0  -0.612  -2.0636  -1.3090   0.0711
 5WS  CAB  C  CH3   0  -0.570  -1.5659  -2.6715   0.1767
 5WS  CAP  C  CR66  0   0.407  -1.1830  -0.2589   0.2412
 5WS  CAJ  C  CR16  0  -0.350   0.1619  -0.5065   0.5359
 5WS  CAO  C  CR66  0  -0.014  -1.6348   1.0719   0.1348
 5WS  CAH  C  CR16  0  -0.333  -0.7181   2.1123   0.3202
 5WS  CAG  C  CR16  0  -0.292   0.6088   1.8659   0.5883
 5WS  CAM  C  CR6   0   0.292   1.0453   0.5448   0.6976
 5WS  NAK  N  NC1   0  -0.822   2.3974   0.2689   1.0097
 5WS  SAR  S  S     0   1.317   3.4114  -0.3591  -0.1569
 5WS  OAE  O  OS    0  -0.660   4.6975  -0.5233   0.4968
 5WS  OAF  O  OS    0  -0.650   2.7465  -1.5096  -0.7422
 5WS  CAC  C  CH3   0  -0.794   3.5489   0.8988  -1.4046
 5WS  H1   H  HCH3  0   0.266  -4.6122   2.7186  -0.4618
 5WS  H2   H  HCH3  0   0.259  -3.3521   3.2905   0.6307
 5WS  H3   H  HCH3  0   0.260  -3.0522   3.2392  -1.0982
 5WS  H4   H  HCR6  0   0.268  -4.8996   0.3975  -0.5117
 5WS  H5   H  HCH3  0   0.286  -2.3823  -3.3606   0.0022
 5WS  H6   H  HCH3  0   0.258  -0.7902  -2.8557  -0.5657
 5WS  H7   H  HCH3  0   0.260  -1.1589  -2.8592   1.1697
 5WS  H8   H  HCR6  0   0.295   0.5269  -1.5121   0.6686
 5WS  H9   H  HCR6  0   0.271  -1.0519   3.1377   0.2395
 5WS  H10  H  HCR6  0   0.275   1.3054   2.6849   0.7124
 5WS  H11  H  HNC1  0   0.424   2.8592   1.0008   1.5411
 5WS  H12  H  HCH3  0   0.312   4.1849   0.5140  -2.2003
 5WS  H13  H  HCH3  0   0.293   2.5606   1.1246  -1.7999
 5WS  H14  H  HCH3  0   0.298   3.9949   1.7887  -0.9667

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
 5WS  CAC  SAR  single    1.777  0.020  1.777
 5WS  OAF  SAR  double    1.452  0.020  1.452
 5WS  SAR  OAE  double    1.452  0.020  1.452
 5WS  SAR  NAK  single    1.668  0.020  1.668
 5WS  NAK  CAM  single    1.415  0.020  1.415
 5WS  CAM  CAJ  aromatic  1.383  0.020  1.383
 5WS  CAM  CAG  aromatic  1.396  0.020  1.396
 5WS  CAJ  CAP  aromatic  1.399  0.020  1.399
 5WS  CAG  CAH  aromatic  1.376  0.020  1.376
 5WS  CAB  NAQ  single    1.454  0.020  1.454
 5WS  CAP  NAQ  single    1.381  0.020  1.381
 5WS  CAP  CAO  aromatic  1.409  0.020  1.409
 5WS  CAH  CAO  aromatic  1.399  0.020  1.399
 5WS  NAQ  CAN  single    1.382  0.020  1.382
 5WS  CAO  CAL  single    1.442  0.020  1.442
 5WS  CAN  OAD  double    1.226  0.020  1.226
 5WS  CAN  CAI  single    1.447  0.020  1.447
 5WS  CAL  CAI  double    1.348  0.020  1.348
 5WS  CAL  CAA  single    1.494  0.020  1.494
 5WS  CAA  H1   single    0.970  0.020  1.090
 5WS  CAA  H2   single    0.970  0.020  1.090
 5WS  CAA  H3   single    0.970  0.020  1.090
 5WS  CAI  H4   single    0.930  0.020  1.080
 5WS  CAB  H5   single    0.970  0.020  1.090
 5WS  CAB  H6   single    0.970  0.020  1.090
 5WS  CAB  H7   single    0.970  0.020  1.090
 5WS  CAJ  H8   single    0.930  0.020  1.080
 5WS  CAH  H9   single    0.930  0.020  1.080
 5WS  CAG  H10  single    0.930  0.020  1.080
 5WS  NAK  H11  single    0.890  0.020  1.040
 5WS  CAC  H12  single    0.970  0.020  1.090
 5WS  CAC  H13  single    0.970  0.020  1.090
 5WS  CAC  H14  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
 5WS  H3   CAA  H2   107.11  3.000
 5WS  H3   CAA  H1   108.03  3.000
 5WS  H2   CAA  H1   108.03  3.000
 5WS  H3   CAA  CAL  111.11  3.000
 5WS  H2   CAA  CAL  111.45  3.000
 5WS  H1   CAA  CAL  110.94  3.000
 5WS  CAO  CAL  CAI  118.49  3.000
 5WS  CAI  CAL  CAA  121.07  3.000
 5WS  CAO  CAL  CAA  120.43  3.000
 5WS  H4   CAI  CAN  115.73  3.000
 5WS  H4   CAI  CAL  120.76  3.000
 5WS  CAN  CAI  CAL  123.51  3.000
 5WS  NAQ  CAN  OAD  121.55  3.000
 5WS  OAD  CAN  CAI  122.23  3.000
 5WS  NAQ  CAN  CAI  116.22  3.000
 5WS  CAP  NAQ  CAB  119.03  3.000
 5WS  CAP  NAQ  CAN  122.54  3.000
 5WS  CAB  NAQ  CAN  118.43  3.000
 5WS  H7   CAB  H6   109.03  3.000
 5WS  H7   CAB  H5   108.60  3.000
 5WS  H6   CAB  H5   108.63  3.000
 5WS  H7   CAB  NAQ  110.82  3.000
 5WS  H6   CAB  NAQ  110.64  3.000
 5WS  H5   CAB  NAQ  109.06  3.000
 5WS  CAO  CAP  CAJ  119.42  3.000
 5WS  CAO  CAP  NAQ  120.29  3.000
 5WS  CAJ  CAP  NAQ  120.29  3.000
 5WS  H8   CAJ  CAM  118.59  3.000
 5WS  H8   CAJ  CAP  121.10  3.000
 5WS  CAM  CAJ  CAP  120.29  3.000
 5WS  CAH  CAO  CAP  118.83  3.000
 5WS  CAH  CAO  CAL  122.22  3.000
 5WS  CAP  CAO  CAL  118.95  3.000
 5WS  H9   CAH  CAG  118.82  3.000
 5WS  H9   CAH  CAO  119.54  3.000
 5WS  CAG  CAH  CAO  121.64  3.000
 5WS  H10  CAG  CAM  120.40  3.000
 5WS  H10  CAG  CAH  120.50  3.000
 5WS  CAM  CAG  CAH  119.10  3.000
 5WS  NAK  CAM  CAG  120.05  3.000
 5WS  CAG  CAM  CAJ  120.71  3.000
 5WS  NAK  CAM  CAJ  119.22  3.000
 5WS  H11  NAK  SAR  111.15  3.000
 5WS  H11  NAK  CAM  114.17  3.000
 5WS  SAR  NAK  CAM  120.00  3.000
 5WS  CAC  SAR  OAF  108.25  3.000
 5WS  OAF  SAR  OAE  119.83  3.000
 5WS  CAC  SAR  OAE  109.12  3.000
 5WS  OAE  SAR  NAK  105.43  3.000
 5WS  OAF  SAR  NAK  107.57  3.000
 5WS  CAC  SAR  NAK  105.76  3.000
 5WS  H14  CAC  H13  110.42  3.000
 5WS  H14  CAC  H12  110.11  3.000
 5WS  H13  CAC  H12  109.78  3.000
 5WS  H14  CAC  SAR  109.16  3.000
 5WS  H13  CAC  SAR  109.37  3.000
 5WS  H12  CAC  SAR  107.95  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
 5WS  CONST_01  CAG  CAM  CAJ  CAP     0.00   0.0  0
 5WS  CONST_02  CAG  CAH  CAO  CAP     0.00   0.0  0
 5WS  CONST_03  CAH  CAG  CAM  CAJ     0.00   0.0  0
 5WS  CONST_04  CAH  CAO  CAP  CAJ     0.00   0.0  0
 5WS  CONST_05  CAM  CAJ  CAP  CAO     0.00   0.0  0
 5WS  CONST_06  CAM  CAG  CAH  CAO     0.00   0.0  0
 5WS  CONST_07  CAP  NAQ  CAN  CAI     0.00   0.0  0
 5WS  CONST_08  NAK  CAM  CAJ  CAP   180.00   0.0  0
 5WS  CONST_09  NAK  CAM  CAG  CAH   180.00   0.0  0
 5WS  CONST_10  CAB  NAQ  CAN  CAI   180.00   0.0  0
 5WS  CONST_11  CAP  NAQ  CAN  OAD   180.00   0.0  0
 5WS  CONST_12  H9   CAH  CAO  CAL     0.00   0.0  0
 5WS  CONST_13  H8   CAJ  CAP  NAQ     0.00   0.0  0
 5WS  CONST_14  H10  CAG  CAM  CAJ   180.00   0.0  0
 5WS  CONST_17  CAB  NAQ  CAN  OAD     0.00   0.0  0
 5WS  Var_01    H1   CAA  CAL  CAI     1.79  30.0  3
 5WS  Var_02    H5   CAB  NAQ  CAN     0.73  30.0  3
 5WS  Var_03    CAC  SAR  NAK  CAM    64.82  30.0  2
 5WS  Var_04    H12  CAC  SAR  NAK  -178.51  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
 5WS  plan-1  CAA  0.020
 5WS  plan-1  CAL  0.020
 5WS  plan-1  CAI  0.020
 5WS  plan-1  CAN  0.020
 5WS  plan-1  OAD  0.020
 5WS  plan-1  NAQ  0.020
 5WS  plan-1  CAB  0.020
 5WS  plan-1  CAP  0.020
 5WS  plan-1  CAJ  0.020
 5WS  plan-1  CAO  0.020
 5WS  plan-1  CAH  0.020
 5WS  plan-1  CAG  0.020
 5WS  plan-1  CAM  0.020
 5WS  plan-1  NAK  0.020
 5WS  plan-1  H4   0.020
 5WS  plan-1  H8   0.020
 5WS  plan-1  H9   0.020
 5WS  plan-1  H10  0.020
 5WS  plan-2  CAM  0.020
 5WS  plan-2  NAK  0.020
 5WS  plan-2  SAR  0.020
 5WS  plan-2  H11  0.020

