# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 19:36:58 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
#
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
 6WX  6WX  1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione  ligand  55  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6WX
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
 6WX  OAE  O  O     0  -0.466   1.3461   1.1599  -1.7143
 6WX  CBA  C  CR6   0   0.722   2.4257   1.1764  -1.1607
 6WX  NAT  N  NR16  0  -0.731   2.9859   2.3594  -0.7403
 6WX  CAZ  C  CR6   0   0.566   4.1859   2.5408  -0.1043
 6WX  OAD  O  O     0  -0.439   4.5711   3.6503   0.2063
 6WX  CBB  C  CR66  0  -0.145   4.9139   1.3008   0.1556
 6WX  CAK  C  CR16  0  -0.274   6.1387   1.3572   0.8198
 6WX  CAG  C  CR16  0  -0.261   6.8442   0.2060   1.0941
 6WX  CAH  C  CR16  0  -0.235   6.3102  -1.0162   0.6966
 6WX  CAL  C  CR16  0  -0.337   5.0990  -1.0912   0.0361
 6WX  CBC  C  CR66  0   0.448   4.3763   0.0720  -0.2516
 6WX  NBF  N  NR6   0  -0.606   3.1582   0.0409  -0.9223
 6WX  CAS  C  CH2   0  -0.451   2.5394  -1.2079  -1.3701
 6WX  CAW  C  CR6   0   0.150   1.4650  -1.6823  -0.4273
 6WX  CAM  C  CR16  0  -0.266   0.1334  -1.6427  -0.8156
 6WX  CAI  C  CR16  0  -0.278   1.7744  -2.1411   0.8511
 6WX  CAJ  C  CR16  0  -0.397   0.7786  -2.5498   1.7235
 6WX  CAX  C  CR6   0   0.545  -0.5347  -2.5017   1.3013
 6WX  FAF  F  F     0  -0.298  -1.5026  -2.8754   2.1472
 6WX  CAY  C  CR6   0  -0.291  -0.8839  -2.0500   0.0410
 6WX  CAV  C  C     0   0.538  -2.3116  -2.0750  -0.4064
 6WX  OAC  O  O     0  -0.470  -2.9172  -3.1327  -0.4678
 6WX  N    N  NT    0  -0.454  -2.8481  -0.8920  -0.7696
 6WX  CAQ  C  CH2   0  -0.363  -4.2080  -0.8059  -1.2563
 6WX  CAP  C  CH2   0  -0.266  -5.0759  -0.2151  -0.1694
 6WX  CA   C  CH2   0  -0.403  -2.2736   0.4070  -0.5099
 6WX  C    C  C     0   0.541  -3.2217   1.3772   0.1806
 6WX  O    O  O     0  -0.508  -2.7704   2.4524   0.5534
 6WX  NBD  N  NT    0  -0.460  -4.5002   1.0123   0.3579
 6WX  CAO  C  CH2   0  -0.294  -5.4061   1.8790   1.0943
 6WX  CAN  C  CH2   0  -0.430  -6.1699   2.8493   0.2014
 6WX  CAA  C  CH3   0  -0.668  -7.1103   3.7289   1.0130
 6WX  H1   H  HNR6  0   0.429   2.4363   3.1880  -0.9331
 6WX  H2   H  HCR6  0   0.273   6.5266   2.3221   1.1170
 6WX  H3   H  HCR6  0   0.268   7.7921   0.2507   1.6119
 6WX  H4   H  HCR6  0   0.277   6.8438  -1.9341   0.9047
 6WX  H5   H  HCR6  0   0.288   4.7335  -2.0678  -0.2415
 6WX  H6   H  HCH2  0   0.308   2.1269  -1.0474  -2.3638
 6WX  H7   H  HCH2  0   0.301   3.3147  -1.9587  -1.4920
 6WX  H8   H  HCR6  0   0.275  -0.1219  -1.2855  -1.8051
 6WX  H9   H  HCR6  0   0.270   2.8026  -2.1842   1.1868
 6WX  H10  H  HCR6  0   0.288   1.0202  -2.9003   2.7180
 6WX  H11  H  HCH2  0   0.273  -4.2191  -0.1708  -2.1461
 6WX  H12  H  HCH2  0   0.288  -4.5763  -1.7875  -1.5395
 6WX  H13  H  HCH2  0   0.261  -6.0627   0.0088  -0.5791
 6WX  H14  H  HCH2  0   0.255  -5.2129  -0.9394   0.6390
 6WX  H15  H  HCH2  0   0.303  -1.3988   0.3250   0.1321
 6WX  H16  H  HCH2  0   0.290  -1.9421   0.8786  -1.4407
 6WX  H17  H  HCH2  0   0.246  -6.1071   1.2351   1.6318
 6WX  H18  H  HCH2  0   0.251  -4.8416   2.4270   1.8487
 6WX  H19  H  HCH2  0   0.230  -5.4574   3.4700  -0.3464
 6WX  H20  H  HCH2  0   0.223  -6.7416   2.2925  -0.5467
 6WX  H21  H  HCH3  0   0.235  -7.6719   4.4043   0.3682
 6WX  H22  H  HCH3  0   0.222  -7.8320   3.1300   1.5712
 6WX  H23  H  HCH3  0   0.223  -6.5605   4.3393   1.7315

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
 6WX  FAF  CAX  single    1.339  0.020  1.339
 6WX  CAA  CAN  single    1.522  0.020  1.522
 6WX  CAX  CAJ  aromatic  1.380  0.020  1.380
 6WX  CAX  CAY  aromatic  1.384  0.020  1.384
 6WX  CAJ  CAI  aromatic  1.386  0.020  1.386
 6WX  CAQ  N    single    1.447  0.020  1.447
 6WX  CAQ  CAP  single    1.511  0.020  1.511
 6WX  CAN  CAO  single    1.524  0.020  1.524
 6WX  N    CAV  single    1.349  0.020  1.349
 6WX  N    CA   single    1.444  0.020  1.444
 6WX  CAY  CAV  single    1.496  0.020  1.496
 6WX  CAY  CAM  aromatic  1.391  0.020  1.391
 6WX  CAI  CAW  aromatic  1.393  0.020  1.393
 6WX  CAV  OAC  double    1.220  0.020  1.220
 6WX  CA   C    single    1.522  0.020  1.522
 6WX  C    O    double    1.224  0.020  1.224
 6WX  C    NBD  single    1.341  0.020  1.341
 6WX  NBD  CAP  single    1.455  0.020  1.455
 6WX  NBD  CAO  single    1.454  0.020  1.454
 6WX  CAM  CAW  aromatic  1.388  0.020  1.388
 6WX  CAW  CAS  single    1.506  0.020  1.506
 6WX  CAH  CAL  aromatic  1.382  0.020  1.382
 6WX  CAH  CAG  aromatic  1.392  0.020  1.392
 6WX  CAL  CBC  aromatic  1.399  0.020  1.399
 6WX  CAS  NBF  single    1.464  0.020  1.464
 6WX  CAG  CAK  aromatic  1.378  0.020  1.378
 6WX  CBC  NBF  single    1.391  0.020  1.391
 6WX  CBC  CBB  aromatic  1.402  0.020  1.402
 6WX  NBF  CBA  single    1.372  0.020  1.372
 6WX  CAK  CBB  aromatic  1.394  0.020  1.394
 6WX  CBB  CAZ  single    1.461  0.020  1.461
 6WX  CBA  OAE  double    1.213  0.020  1.213
 6WX  CBA  NAT  single    1.375  0.020  1.375
 6WX  CAZ  NAT  single    1.370  0.020  1.370
 6WX  CAZ  OAD  double    1.215  0.020  1.215
 6WX  NAT  H1   single    0.860  0.020  1.020
 6WX  CAK  H2   single    0.930  0.020  1.080
 6WX  CAG  H3   single    0.930  0.020  1.080
 6WX  CAH  H4   single    0.930  0.020  1.080
 6WX  CAL  H5   single    0.930  0.020  1.080
 6WX  CAS  H6   single    0.970  0.020  1.090
 6WX  CAS  H7   single    0.970  0.020  1.090
 6WX  CAM  H8   single    0.930  0.020  1.080
 6WX  CAI  H9   single    0.930  0.020  1.080
 6WX  CAJ  H10  single    0.930  0.020  1.080
 6WX  CAQ  H11  single    0.970  0.020  1.090
 6WX  CAQ  H12  single    0.970  0.020  1.090
 6WX  CAP  H13  single    0.970  0.020  1.090
 6WX  CAP  H14  single    0.970  0.020  1.090
 6WX  CA   H15  single    0.970  0.020  1.090
 6WX  CA   H16  single    0.970  0.020  1.090
 6WX  CAO  H17  single    0.970  0.020  1.090
 6WX  CAO  H18  single    0.970  0.020  1.090
 6WX  CAN  H19  single    0.970  0.020  1.090
 6WX  CAN  H20  single    0.970  0.020  1.090
 6WX  CAA  H21  single    0.970  0.020  1.090
 6WX  CAA  H22  single    0.970  0.020  1.090
 6WX  CAA  H23  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
 6WX  NBF  CBA  NAT  116.20  3.000
 6WX  NAT  CBA  OAE  120.91  3.000
 6WX  NBF  CBA  OAE  122.89  3.000
 6WX  H1   NAT  CAZ  117.08  3.000
 6WX  H1   NAT  CBA  115.13  3.000
 6WX  CAZ  NAT  CBA  127.79  3.000
 6WX  CBB  CAZ  OAD  124.86  3.000
 6WX  OAD  CAZ  NAT  121.15  3.000
 6WX  CBB  CAZ  NAT  113.99  3.000
 6WX  CBC  CBB  CAK  120.71  3.000
 6WX  CAK  CBB  CAZ  119.21  3.000
 6WX  CBC  CBB  CAZ  120.07  3.000
 6WX  H2   CAK  CAG  120.46  3.000
 6WX  H2   CAK  CBB  118.82  3.000
 6WX  CAG  CAK  CBB  120.72  3.000
 6WX  H3   CAG  CAH  120.63  3.000
 6WX  H3   CAG  CAK  120.65  3.000
 6WX  CAH  CAG  CAK  118.71  3.000
 6WX  H4   CAH  CAL  118.57  3.000
 6WX  H4   CAH  CAG  120.06  3.000
 6WX  CAL  CAH  CAG  121.37  3.000
 6WX  H5   CAL  CBC  121.64  3.000
 6WX  H5   CAL  CAH  117.97  3.000
 6WX  CBC  CAL  CAH  120.39  3.000
 6WX  NBF  CBC  CAL  122.20  3.000
 6WX  NBF  CBC  CBB  119.71  3.000
 6WX  CAL  CBC  CBB  118.09  3.000
 6WX  CAS  NBF  CBC  122.46  3.000
 6WX  CBC  NBF  CBA  122.19  3.000
 6WX  CAS  NBF  CBA  115.29  3.000
 6WX  H7   CAS  H6   105.67  3.000
 6WX  H7   CAS  CAW  111.21  3.000
 6WX  H6   CAS  CAW  110.35  3.000
 6WX  H7   CAS  NBF  108.80  3.000
 6WX  H6   CAS  NBF  108.29  3.000
 6WX  CAW  CAS  NBF  112.26  3.000
 6WX  CAI  CAW  CAM  118.65  3.000
 6WX  CAM  CAW  CAS  120.03  3.000
 6WX  CAI  CAW  CAS  121.31  3.000
 6WX  H8   CAM  CAY  119.15  3.000
 6WX  H8   CAM  CAW  119.44  3.000
 6WX  CAY  CAM  CAW  121.41  3.000
 6WX  H9   CAI  CAJ  118.40  3.000
 6WX  H9   CAI  CAW  120.58  3.000
 6WX  CAJ  CAI  CAW  121.02  3.000
 6WX  H10  CAJ  CAX  120.33  3.000
 6WX  H10  CAJ  CAI  120.93  3.000
 6WX  CAX  CAJ  CAI  118.75  3.000
 6WX  CAY  CAX  FAF  118.96  3.000
 6WX  CAY  CAX  CAJ  122.01  3.000
 6WX  FAF  CAX  CAJ  119.01  3.000
 6WX  CAV  CAY  CAX  120.51  3.000
 6WX  CAV  CAY  CAM  121.23  3.000
 6WX  CAX  CAY  CAM  118.16  3.000
 6WX  N    CAV  OAC  123.31  3.000
 6WX  OAC  CAV  CAY  120.20  3.000
 6WX  N    CAV  CAY  116.45  3.000
 6WX  CA   N    CAQ  112.39  3.000
 6WX  CA   N    CAV  125.61  3.000
 6WX  CAQ  N    CAV  121.11  3.000
 6WX  H12  CAQ  H11  108.02  3.000
 6WX  H12  CAQ  CAP  110.25  3.000
 6WX  H11  CAQ  CAP  110.64  3.000
 6WX  H12  CAQ  N    110.65  3.000
 6WX  H11  CAQ  N    108.53  3.000
 6WX  CAP  CAQ  N    108.73  3.000
 6WX  H14  CAP  H13  107.45  3.000
 6WX  H14  CAP  NBD  109.90  3.000
 6WX  H13  CAP  NBD  108.70  3.000
 6WX  H14  CAP  CAQ  110.15  3.000
 6WX  H13  CAP  CAQ  109.23  3.000
 6WX  NBD  CAP  CAQ  111.30  3.000
 6WX  H16  CA   H15  106.89  3.000
 6WX  H16  CA   C    107.44  3.000
 6WX  H15  CA   C    106.33  3.000
 6WX  H16  CA   N    110.80  3.000
 6WX  H15  CA   N    110.99  3.000
 6WX  C    CA   N    114.03  3.000
 6WX  NBD  C    O    123.37  3.000
 6WX  NBD  C    CA   118.70  3.000
 6WX  O    C    CA   117.93  3.000
 6WX  CAO  NBD  C    119.91  3.000
 6WX  CAO  NBD  CAP  116.10  3.000
 6WX  C    NBD  CAP  123.98  3.000
 6WX  H18  CAO  H17  106.74  3.000
 6WX  H18  CAO  CAN  110.18  3.000
 6WX  H17  CAO  CAN  109.98  3.000
 6WX  H18  CAO  NBD  109.12  3.000
 6WX  H17  CAO  NBD  107.30  3.000
 6WX  CAN  CAO  NBD  113.27  3.000
 6WX  H20  CAN  H19  106.69  3.000
 6WX  H20  CAN  CAA  109.62  3.000
 6WX  H19  CAN  CAA  110.00  3.000
 6WX  H20  CAN  CAO  109.79  3.000
 6WX  H19  CAN  CAO  109.19  3.000
 6WX  CAA  CAN  CAO  111.42  3.000
 6WX  H23  CAA  H22  107.65  3.000
 6WX  H23  CAA  H21  107.61  3.000
 6WX  H22  CAA  H21  107.57  3.000
 6WX  H23  CAA  CAN  111.28  3.000
 6WX  H22  CAA  CAN  111.36  3.000
 6WX  H21  CAA  CAN  111.17  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
 6WX  CONST_01  CAH  CAL  CBC  CBB     0.00   0.0  0
 6WX  CONST_02  CAH  CAG  CAK  CBB     0.00   0.0  0
 6WX  CONST_03  CAL  CAH  CAG  CAK     0.00   0.0  0
 6WX  CONST_04  CAL  CBC  CBB  CAK     0.00   0.0  0
 6WX  CONST_05  CBC  CAL  CAH  CAG     0.00   0.0  0
 6WX  CONST_06  CBC  CBB  CAK  CAG     0.00   0.0  0
 6WX  CONST_07  CAX  CAJ  CAI  CAW     0.00   0.0  0
 6WX  CONST_08  CAX  CAY  CAM  CAW     0.00   0.0  0
 6WX  CONST_09  CAJ  CAX  CAY  CAM     0.00   0.0  0
 6WX  CONST_10  CAJ  CAI  CAW  CAM     0.00   0.0  0
 6WX  CONST_11  CAY  CAX  CAJ  CAI     0.00   0.0  0
 6WX  CONST_12  CAY  CAM  CAW  CAI     0.00   0.0  0
 6WX  CONST_13  CBC  NBF  CBA  NAT     0.00   0.0  0
 6WX  CONST_14  NBF  CBA  NAT  CAZ     0.00   0.0  0
 6WX  CONST_15  CA   C    NBD  CAP     0.00   0.0  0
 6WX  CONST_16  CAJ  CAI  CAW  CAS   180.00   0.0  0
 6WX  CONST_17  CAY  CAM  CAW  CAS   180.00   0.0  0
 6WX  CONST_18  CAV  CAY  CAM  CAW   180.00   0.0  0
 6WX  CONST_19  FAF  CAX  CAY  CAM   180.00   0.0  0
 6WX  CONST_20  FAF  CAX  CAJ  CAI   180.00   0.0  0
 6WX  CONST_21  CAV  CAY  CAX  CAJ   180.00   0.0  0
 6WX  CONST_22  CAQ  N    CAV  CAY   180.00   0.0  0
 6WX  CONST_23  CA   N    CAV  CAY     0.00   0.0  0
 6WX  CONST_24  CBC  NBF  CBA  OAE   180.00   0.0  0
 6WX  CONST_25  CAZ  NAT  CBA  OAE   180.00   0.0  0
 6WX  CONST_26  CAS  NBF  CBA  NAT   180.00   0.0  0
 6WX  CONST_27  O    C    NBD  CAP   180.00   0.0  0
 6WX  CONST_28  CAO  NBD  C    CA    180.00   0.0  0
 6WX  CONST_29  H2   CAK  CBB  CAZ     0.00   0.0  0
 6WX  CONST_30  H5   CAL  CBC  CBB   180.00   0.0  0
 6WX  CONST_31  H3   CAG  CAK  CBB   180.00   0.0  0
 6WX  CONST_32  H4   CAH  CAG  CAK   180.00   0.0  0
 6WX  CONST_33  H10  CAJ  CAI  CAW   180.00   0.0  0
 6WX  CONST_34  H9   CAI  CAW  CAM   180.00   0.0  0
 6WX  CONST_35  H8   CAM  CAW  CAI   180.00   0.0  0
 6WX  CONST_36  H1   NAT  CBA  NBF   180.00   0.0  0
 6WX  CONST_37  CAQ  N    CAV  OAC     0.00   0.0  0
 6WX  CONST_38  CA   N    CAV  OAC   180.00   0.0  0
 6WX  CONST_39  CAS  NBF  CBA  OAE     0.00   0.0  0
 6WX  CONST_40  CAO  NBD  C    O       0.00   0.0  0
 6WX  Var_01    NBD  CAP  CAQ  N      50.57  30.0  1
 6WX  Var_02    NBD  C    CA   N      -6.63  30.0  1
 6WX  Var_03    C    CA   N    CAQ    42.17  30.0  1
 6WX  Var_04    C    NBD  CAP  CAQ   -16.91  30.0  1
 6WX  Var_05    CA   N    CAQ  CAP   -64.65  30.0  1
 6WX  Var_06    CAW  CAS  NBF  CBA   -78.05  30.0  3
 6WX  Var_07    CAI  CAW  CAS  NBF   -68.45  30.0  1
 6WX  Var_08    N    CAV  CAY  CAM   -61.72  30.0  2
 6WX  Var_09    CAN  CAO  NBD  CAP   -86.71  30.0  3
 6WX  Var_10    CAA  CAN  CAO  NBD   179.65  30.0  2
 6WX  Var_11    H21  CAA  CAN  CAO  -178.62  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
 6WX  plan-1  CAS  0.020
 6WX  plan-1  CAW  0.020
 6WX  plan-1  CAM  0.020
 6WX  plan-1  CAI  0.020
 6WX  plan-1  CAJ  0.020
 6WX  plan-1  CAX  0.020
 6WX  plan-1  FAF  0.020
 6WX  plan-1  CAY  0.020
 6WX  plan-1  CAV  0.020
 6WX  plan-1  H8   0.020
 6WX  plan-1  H9   0.020
 6WX  plan-1  H10  0.020
 6WX  plan-2  OAE  0.020
 6WX  plan-2  CBA  0.020
 6WX  plan-2  NAT  0.020
 6WX  plan-2  CAZ  0.020
 6WX  plan-2  OAD  0.020
 6WX  plan-2  CBB  0.020
 6WX  plan-2  CAK  0.020
 6WX  plan-2  CAG  0.020
 6WX  plan-2  CAH  0.020
 6WX  plan-2  CAL  0.020
 6WX  plan-2  CBC  0.020
 6WX  plan-2  NBF  0.020
 6WX  plan-2  CAS  0.020
 6WX  plan-2  H1   0.020
 6WX  plan-2  H2   0.020
 6WX  plan-2  H3   0.020
 6WX  plan-2  H4   0.020
 6WX  plan-2  H5   0.020
 6WX  plan-3  CAY  0.020
 6WX  plan-3  CAV  0.020
 6WX  plan-3  OAC  0.020
 6WX  plan-3  N    0.020
 6WX  plan-3  CAQ  0.020
 6WX  plan-3  CA   0.020
 6WX  plan-4  CAP  0.020
 6WX  plan-4  CA   0.020
 6WX  plan-4  C    0.020
 6WX  plan-4  O    0.020
 6WX  plan-4  NBD  0.020
 6WX  plan-4  CAO  0.020

