# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:53:18 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(C)c2ccc(NC(C)=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
 5WT  5WT  ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide  ligand  31  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5WT
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
 5WT  CAB  C  CH3   0  -0.752  -2.5696   2.9997  -0.0293
 5WT  CAM  C  CR6   0   0.272  -2.3087   1.5273  -0.0344
 5WT  CAH  C  CR16  0  -0.531  -3.3250   0.6397  -0.0292
 5WT  CAN  C  CR6   0   0.557  -3.1297  -0.7938  -0.0336
 5WT  OAE  O  O     0  -0.503  -4.0690  -1.5824  -0.0293
 5WT  NAQ  N  NR6   0  -0.613  -1.8191  -1.2341  -0.0425
 5WT  CAC  C  CH3   0  -0.569  -1.5692  -2.6660  -0.0454
 5WT  CAP  C  CR66  0   0.419  -0.7445  -0.3659  -0.0496
 5WT  CAI  C  CR16  0  -0.471   0.5618  -0.8552  -0.0609
 5WT  CAO  C  CR66  0  -0.026  -0.9597   1.0268  -0.0456
 5WT  CAG  C  CR16  0  -0.323   0.1572   1.8666  -0.0531
 5WT  CAF  C  CR16  0  -0.322   1.4485   1.3896  -0.0646
 5WT  CAL  C  CR6   0   0.416   1.6560   0.0037  -0.0689
 5WT  NAJ  N  NH1   0  -0.746   2.9099  -0.6016  -0.0804
 5WT  CAK  C  C     0   0.519   4.1496  -0.0374  -0.0965
 5WT  OAD  O  O     0  -0.466   4.3497   1.1631  -0.0960
 5WT  CAA  C  CH3   0  -0.784   5.2791  -1.0347  -0.1297
 5WT  H1   H  HCH3  0   0.264  -3.6380   3.2049  -0.0132
 5WT  H2   H  HCH3  0   0.258  -2.1199   3.4783   0.8423
 5WT  H3   H  HCH3  0   0.258  -2.1458   3.4798  -0.9131
 5WT  H4   H  HCR6  0   0.264  -4.3545   0.9738  -0.0207
 5WT  H5   H  HCH3  0   0.285  -2.5151  -3.1929  -0.0394
 5WT  H6   H  HCH3  0   0.257  -1.0148  -2.9599  -0.9364
 5WT  H7   H  HCH3  0   0.258  -1.0028  -2.9615   0.8376
 5WT  H8   H  HCR6  0   0.300   0.7457  -1.9204  -0.0649
 5WT  H9   H  HCR6  0   0.267   0.0110   2.9384  -0.0498
 5WT  H10  H  HCR6  0   0.286   2.2726   2.0812  -0.0696
 5WT  H11  H  HNH1  0   0.420   2.8891  -1.6098  -0.0823
 5WT  H12  H  HCH3  0   0.256   4.9607  -2.0668   0.0016
 5WT  H13  H  HCH3  0   0.277   5.7961  -0.9566  -1.0867
 5WT  H14  H  HCH3  0   0.273   5.9997  -0.7905   0.6495

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
 5WT  CAA  CAK  single    1.507  0.020  1.507
 5WT  CAK  NAJ  single    1.362  0.020  1.362
 5WT  CAK  OAD  double    1.217  0.020  1.217
 5WT  NAJ  CAL  single    1.392  0.020  1.392
 5WT  CAL  CAI  aromatic  1.391  0.020  1.391
 5WT  CAL  CAF  aromatic  1.401  0.020  1.401
 5WT  CAI  CAP  aromatic  1.395  0.020  1.395
 5WT  CAF  CAG  aromatic  1.377  0.020  1.377
 5WT  CAC  NAQ  single    1.453  0.020  1.453
 5WT  CAP  NAQ  single    1.382  0.020  1.382
 5WT  CAP  CAO  aromatic  1.409  0.020  1.409
 5WT  CAG  CAO  aromatic  1.397  0.020  1.397
 5WT  NAQ  CAN  single    1.383  0.020  1.383
 5WT  CAO  CAM  single    1.439  0.020  1.439
 5WT  CAN  OAE  double    1.226  0.020  1.226
 5WT  CAN  CAH  single    1.447  0.020  1.447
 5WT  CAM  CAH  double    1.349  0.020  1.349
 5WT  CAM  CAB  single    1.495  0.020  1.495
 5WT  CAB  H1   single    0.970  0.020  1.090
 5WT  CAB  H2   single    0.970  0.020  1.090
 5WT  CAB  H3   single    0.970  0.020  1.090
 5WT  CAH  H4   single    0.930  0.020  1.080
 5WT  CAC  H5   single    0.970  0.020  1.090
 5WT  CAC  H6   single    0.970  0.020  1.090
 5WT  CAC  H7   single    0.970  0.020  1.090
 5WT  CAI  H8   single    0.930  0.020  1.080
 5WT  CAG  H9   single    0.930  0.020  1.080
 5WT  CAF  H10  single    0.930  0.020  1.080
 5WT  NAJ  H11  single    0.860  0.020  1.020
 5WT  CAA  H12  single    0.970  0.020  1.090
 5WT  CAA  H13  single    0.970  0.020  1.090
 5WT  CAA  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
 5WT  H3   CAB  H2   107.08  3.000
 5WT  H3   CAB  H1   108.08  3.000
 5WT  H2   CAB  H1   108.07  3.000
 5WT  H3   CAB  CAM  111.26  3.000
 5WT  H2   CAB  CAM  111.27  3.000
 5WT  H1   CAB  CAM  110.92  3.000
 5WT  CAO  CAM  CAH  118.51  3.000
 5WT  CAH  CAM  CAB  121.09  3.000
 5WT  CAO  CAM  CAB  120.41  3.000
 5WT  H4   CAH  CAN  115.74  3.000
 5WT  H4   CAH  CAM  120.88  3.000
 5WT  CAN  CAH  CAM  123.37  3.000
 5WT  NAQ  CAN  OAE  121.41  3.000
 5WT  OAE  CAN  CAH  122.25  3.000
 5WT  NAQ  CAN  CAH  116.33  3.000
 5WT  CAP  NAQ  CAC  119.03  3.000
 5WT  CAP  NAQ  CAN  122.49  3.000
 5WT  CAC  NAQ  CAN  118.47  3.000
 5WT  H7   CAC  H6   108.96  3.000
 5WT  H7   CAC  H5   108.52  3.000
 5WT  H6   CAC  H5   108.52  3.000
 5WT  H7   CAC  NAQ  110.78  3.000
 5WT  H6   CAC  NAQ  110.78  3.000
 5WT  H5   CAC  NAQ  109.22  3.000
 5WT  CAO  CAP  CAI  119.32  3.000
 5WT  CAO  CAP  NAQ  120.15  3.000
 5WT  CAI  CAP  NAQ  120.53  3.000
 5WT  H8   CAI  CAL  118.33  3.000
 5WT  H8   CAI  CAP  120.33  3.000
 5WT  CAL  CAI  CAP  121.34  3.000
 5WT  CAG  CAO  CAP  118.15  3.000
 5WT  CAG  CAO  CAM  122.70  3.000
 5WT  CAP  CAO  CAM  119.15  3.000
 5WT  H9   CAG  CAF  118.04  3.000
 5WT  H9   CAG  CAO  119.17  3.000
 5WT  CAF  CAG  CAO  122.79  3.000
 5WT  H10  CAF  CAL  121.49  3.000
 5WT  H10  CAF  CAG  119.72  3.000
 5WT  CAL  CAF  CAG  118.79  3.000
 5WT  NAJ  CAL  CAF  124.28  3.000
 5WT  CAF  CAL  CAI  119.61  3.000
 5WT  NAJ  CAL  CAI  116.11  3.000
 5WT  H11  NAJ  CAK  115.65  3.000
 5WT  H11  NAJ  CAL  114.58  3.000
 5WT  CAK  NAJ  CAL  129.77  3.000
 5WT  CAA  CAK  OAD  121.97  3.000
 5WT  OAD  CAK  NAJ  123.93  3.000
 5WT  CAA  CAK  NAJ  114.10  3.000
 5WT  H14  CAA  H13  107.34  3.000
 5WT  H14  CAA  H12  108.66  3.000
 5WT  H13  CAA  H12  108.21  3.000
 5WT  H14  CAA  CAK  109.38  3.000
 5WT  H13  CAA  CAK  109.10  3.000
 5WT  H12  CAA  CAK  113.94  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
 5WT  CONST_01  CAF  CAL  CAI  CAP    0.00   0.0  0
 5WT  CONST_02  CAF  CAG  CAO  CAP    0.00   0.0  0
 5WT  CONST_03  CAG  CAF  CAL  CAI    0.00   0.0  0
 5WT  CONST_04  CAG  CAO  CAP  CAI    0.00   0.0  0
 5WT  CONST_05  CAL  CAI  CAP  CAO    0.00   0.0  0
 5WT  CONST_06  CAL  CAF  CAG  CAO    0.00   0.0  0
 5WT  CONST_07  CAP  NAQ  CAN  CAH    0.00   0.0  0
 5WT  CONST_08  NAJ  CAL  CAI  CAP  180.00   0.0  0
 5WT  CONST_09  NAJ  CAL  CAF  CAG  180.00   0.0  0
 5WT  CONST_10  CAC  NAQ  CAN  CAH  180.00   0.0  0
 5WT  CONST_11  CAP  NAQ  CAN  OAE  180.00   0.0  0
 5WT  CONST_12  H9   CAG  CAO  CAM    0.00   0.0  0
 5WT  CONST_13  H8   CAI  CAP  NAQ    0.00   0.0  0
 5WT  CONST_14  H10  CAF  CAL  CAI  180.00   0.0  0
 5WT  CONST_15  CAK  NAJ  CAL  CAI  180.00   0.0  0
 5WT  CONST_16  CAK  NAJ  CAL  CAF    0.00   0.0  0
 5WT  CONST_17  CAC  NAQ  CAN  OAE    0.00   0.0  0
 5WT  CONST_18  H11  NAJ  CAL  CAI    0.00   0.0  0
 5WT  CONST_19  CAA  CAK  NAJ  CAL  180.00   0.0  0
 5WT  CONST_20  OAD  CAK  NAJ  CAL    0.00   0.0  0
 5WT  Var_01    H1   CAB  CAM  CAH    0.45  30.0  3
 5WT  Var_02    H5   CAC  NAQ  CAN   -0.02  30.0  3
 5WT  Var_03    H12  CAA  CAK  NAJ   -7.97  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
 5WT  plan-1  CAB  0.020
 5WT  plan-1  CAM  0.020
 5WT  plan-1  CAH  0.020
 5WT  plan-1  CAN  0.020
 5WT  plan-1  OAE  0.020
 5WT  plan-1  NAQ  0.020
 5WT  plan-1  CAC  0.020
 5WT  plan-1  CAP  0.020
 5WT  plan-1  CAI  0.020
 5WT  plan-1  CAO  0.020
 5WT  plan-1  CAG  0.020
 5WT  plan-1  CAF  0.020
 5WT  plan-1  CAL  0.020
 5WT  plan-1  NAJ  0.020
 5WT  plan-1  H4   0.020
 5WT  plan-1  H8   0.020
 5WT  plan-1  H9   0.020
 5WT  plan-1  H10  0.020
 5WT  plan-2  CAL  0.020
 5WT  plan-2  NAJ  0.020
 5WT  plan-2  CAK  0.020
 5WT  plan-2  OAD  0.020
 5WT  plan-2  CAA  0.020
 5WT  plan-2  H11  0.020

