# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:38:51 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F
#
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
 7UL  7UL  1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione  ligand  53  33  .  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_7UL
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
 7UL  OAC  O  O     0  -0.478   5.9156  -0.4065  -0.6925
 7UL  CBA  C  CR6   0   0.722   5.1883   0.5540  -0.5427
 7UL  NAU  N  NR16  0  -0.734   5.6733   1.7260  -0.0135
 7UL  CAZ  C  CR6   0   0.566   4.9838   2.8816   0.2525
 7UL  OAB  O  O     0  -0.436   5.5385   3.8451   0.7410
 7UL  CBB  C  CR66  0  -0.146   3.5678   2.8233  -0.1023
 7UL  CAL  C  CR16  0  -0.274   2.7568   3.9356   0.1182
 7UL  CAH  C  CR16  0  -0.262   1.4190   3.9053  -0.2125
 7UL  CAI  C  CR16  0  -0.231   0.8923   2.7467  -0.7757
 7UL  CAM  C  CR16  0  -0.314   1.6814   1.6345  -1.0008
 7UL  CBC  C  CR66  0   0.450   3.0385   1.6553  -0.6637
 7UL  NBF  N  NR6   0  -0.610   3.8573   0.5523  -0.8780
 7UL  CAS  C  CH2   0  -0.435   3.3047  -0.6678  -1.4543
 7UL  CAW  C  CR6   0   0.128   2.4305  -1.4265  -0.4888
 7UL  CAN  C  CR16  0  -0.297   1.1716  -1.8530  -0.8864
 7UL  CAJ  C  CR16  0  -0.273   2.8578  -1.7132   0.8052
 7UL  CAK  C  CR16  0  -0.393   2.0401  -2.4030   1.6855
 7UL  CAX  C  CR6   0   0.544   0.7913  -2.8085   1.2566
 7UL  FAD  F  F     0  -0.299  -0.0144  -3.4538   2.1105
 7UL  CAY  C  CR6   0  -0.284   0.3316  -2.5423  -0.0187
 7UL  CAV  C  C     0   0.526  -1.0037  -3.0510  -0.4717
 7UL  OAA  O  O     0  -0.478  -1.1781  -4.2544  -0.5925
 7UL  NBE  N  NT    0  -0.446  -1.9338  -2.1235  -0.7616
 7UL  CAR  C  CH2   0  -0.322  -1.8382  -0.7064  -0.4580
 7UL  CAP  C  CH2   0  -0.275  -2.9511  -0.2966   0.4912
 7UL  CAQ  C  CH2   0  -0.317  -3.2364  -2.5047  -1.2792
 7UL  CAO  C  CH2   0  -0.288  -4.3351  -2.0786  -0.3221
 7UL  NBD  N  NT    0  -0.441  -4.2426  -0.6557  -0.0579
 7UL  CAT  C  CH2   0  -0.477  -5.3612  -0.1158   0.6769
 7UL  CBG  C  CT    0   0.989  -5.9586   1.0524  -0.0714
 7UL  FAF  F  F     0  -0.312  -5.0762   2.0454  -0.2607
 7UL  FAG  F  F     0  -0.310  -6.4014   0.6978  -1.2850
 7UL  FAE  F  F     0  -0.314  -7.0020   1.5799   0.5884
 7UL  H1   H  HNR6  0   0.430   6.6582   1.7142   0.2219
 7UL  H2   H  HCR6  0   0.274   3.1938   4.8244   0.5524
 7UL  H3   H  HCR6  0   0.270   0.7893   4.7665  -0.0390
 7UL  H4   H  HCR6  0   0.273  -0.1545   2.7068  -1.0474
 7UL  H5   H  HCR6  0   0.279   1.2225   0.7627  -1.4393
 7UL  H6   H  HCH2  0   0.294   2.7497  -0.4123  -2.3577
 7UL  H7   H  HCH2  0   0.315   4.1396  -1.2853  -1.7762
 7UL  H8   H  HCR6  0   0.284   0.8234  -1.6360  -1.8905
 7UL  H9   H  HCR6  0   0.271   3.8364  -1.4001   1.1462
 7UL  H10  H  HCR6  0   0.289   2.3661  -2.6203   2.6940
 7UL  H11  H  HCH2  0   0.274  -0.8788  -0.4722  -0.0039
 7UL  H12  H  HCH2  0   0.253  -1.9153  -0.1332  -1.3869
 7UL  H13  H  HCH2  0   0.212  -2.7739  -0.7635   1.4739
 7UL  H14  H  HCH2  0   0.255  -2.8958   0.7831   0.6338
 7UL  H15  H  HCH2  0   0.253  -3.3844  -2.0155  -2.2462
 7UL  H16  H  HCH2  0   0.272  -3.2714  -3.5791  -1.4361
 7UL  H17  H  HCH2  0   0.256  -5.2986  -2.2973  -0.7852
 7UL  H18  H  HCH2  0   0.213  -4.2700  -2.6803   0.5986
 7UL  H20  H  HCH2  0   0.285  -6.1468  -0.8649   0.8038
 7UL  H21  H  HCH2  0   0.272  -5.0870   0.2156   1.6849

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
 7UL  OAB  CAZ  double    1.214  0.020  1.214
 7UL  NAU  CAZ  single    1.372  0.020  1.372
 7UL  NAU  CBA  single    1.374  0.020  1.374
 7UL  CAZ  CBB  single    1.461  0.020  1.461
 7UL  OAC  CBA  double    1.214  0.020  1.214
 7UL  CBA  NBF  single    1.373  0.020  1.373
 7UL  CBB  CAL  aromatic  1.394  0.020  1.394
 7UL  CBB  CBC  aromatic  1.400  0.020  1.400
 7UL  CAL  CAH  aromatic  1.378  0.020  1.378
 7UL  NBF  CBC  single    1.390  0.020  1.390
 7UL  NBF  CAS  single    1.458  0.020  1.458
 7UL  CBC  CAM  aromatic  1.398  0.020  1.398
 7UL  CAS  CAW  single    1.507  0.020  1.507
 7UL  CAH  CAI  aromatic  1.392  0.020  1.392
 7UL  CAM  CAI  aromatic  1.382  0.020  1.382
 7UL  CAW  CAN  aromatic  1.387  0.020  1.387
 7UL  CAW  CAJ  aromatic  1.393  0.020  1.393
 7UL  CAN  CAY  aromatic  1.391  0.020  1.391
 7UL  CAT  NBD  single    1.443  0.020  1.443
 7UL  CAT  CBG  single    1.510  0.020  1.510
 7UL  CAO  NBD  single    1.450  0.020  1.450
 7UL  CAO  CAQ  single    1.518  0.020  1.518
 7UL  CAP  NBD  single    1.449  0.020  1.449
 7UL  CAP  CAR  single    1.519  0.020  1.519
 7UL  OAA  CAV  double    1.222  0.020  1.222
 7UL  CAJ  CAK  aromatic  1.385  0.020  1.385
 7UL  CAY  CAV  single    1.499  0.020  1.499
 7UL  CAY  CAX  aromatic  1.382  0.020  1.382
 7UL  CAV  NBE  single    1.345  0.020  1.345
 7UL  FAE  CBG  single    1.342  0.020  1.342
 7UL  FAF  CBG  single    1.342  0.020  1.342
 7UL  CBG  FAG  single    1.340  0.020  1.340
 7UL  NBE  CAQ  single    1.453  0.020  1.453
 7UL  NBE  CAR  single    1.452  0.020  1.452
 7UL  CAK  CAX  aromatic  1.381  0.020  1.381
 7UL  CAX  FAD  single    1.340  0.020  1.340
 7UL  NAU  H1   single    0.860  0.020  1.020
 7UL  CAL  H2   single    0.930  0.020  1.080
 7UL  CAH  H3   single    0.930  0.020  1.080
 7UL  CAI  H4   single    0.930  0.020  1.080
 7UL  CAM  H5   single    0.930  0.020  1.080
 7UL  CAS  H6   single    0.970  0.020  1.090
 7UL  CAS  H7   single    0.970  0.020  1.090
 7UL  CAN  H8   single    0.930  0.020  1.080
 7UL  CAJ  H9   single    0.930  0.020  1.080
 7UL  CAK  H10  single    0.930  0.020  1.080
 7UL  CAR  H11  single    0.970  0.020  1.090
 7UL  CAR  H12  single    0.970  0.020  1.090
 7UL  CAP  H13  single    0.970  0.020  1.090
 7UL  CAP  H14  single    0.970  0.020  1.090
 7UL  CAQ  H15  single    0.970  0.020  1.090
 7UL  CAQ  H16  single    0.970  0.020  1.090
 7UL  CAO  H17  single    0.970  0.020  1.090
 7UL  CAO  H18  single    0.970  0.020  1.090
 7UL  CAT  H20  single    0.970  0.020  1.090
 7UL  CAT  H21  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
 7UL  NBF  CBA  NAU  115.93  3.000
 7UL  NBF  CBA  OAC  123.35  3.000
 7UL  NAU  CBA  OAC  120.72  3.000
 7UL  H1   NAU  CAZ  116.97  3.000
 7UL  H1   NAU  CBA  115.01  3.000
 7UL  CAZ  NAU  CBA  128.00  3.000
 7UL  CBB  CAZ  OAB  124.90  3.000
 7UL  CBB  CAZ  NAU  113.98  3.000
 7UL  OAB  CAZ  NAU  121.12  3.000
 7UL  CBC  CBB  CAL  120.61  3.000
 7UL  CBC  CBB  CAZ  119.82  3.000
 7UL  CAL  CBB  CAZ  119.58  3.000
 7UL  H2   CAL  CAH  120.43  3.000
 7UL  H2   CAL  CBB  118.96  3.000
 7UL  CAH  CAL  CBB  120.61  3.000
 7UL  H3   CAH  CAI  120.51  3.000
 7UL  H3   CAH  CAL  120.62  3.000
 7UL  CAI  CAH  CAL  118.86  3.000
 7UL  H4   CAI  CAM  118.80  3.000
 7UL  H4   CAI  CAH  119.89  3.000
 7UL  CAM  CAI  CAH  121.31  3.000
 7UL  H5   CAM  CBC  121.53  3.000
 7UL  H5   CAM  CAI  118.28  3.000
 7UL  CBC  CAM  CAI  120.19  3.000
 7UL  NBF  CBC  CAM  121.51  3.000
 7UL  CAM  CBC  CBB  118.43  3.000
 7UL  NBF  CBC  CBB  120.07  3.000
 7UL  CAS  NBF  CBC  120.10  3.000
 7UL  CAS  NBF  CBA  117.71  3.000
 7UL  CBC  NBF  CBA  122.17  3.000
 7UL  H7   CAS  H6   106.17  3.000
 7UL  H7   CAS  CAW  110.43  3.000
 7UL  H6   CAS  CAW  110.70  3.000
 7UL  H7   CAS  NBF  107.53  3.000
 7UL  H6   CAS  NBF  108.92  3.000
 7UL  CAW  CAS  NBF  112.82  3.000
 7UL  CAJ  CAW  CAN  118.78  3.000
 7UL  CAJ  CAW  CAS  121.39  3.000
 7UL  CAN  CAW  CAS  119.83  3.000
 7UL  H8   CAN  CAY  118.87  3.000
 7UL  H8   CAN  CAW  119.68  3.000
 7UL  CAY  CAN  CAW  121.45  3.000
 7UL  H9   CAJ  CAK  118.52  3.000
 7UL  H9   CAJ  CAW  120.70  3.000
 7UL  CAK  CAJ  CAW  120.78  3.000
 7UL  H10  CAK  CAX  120.19  3.000
 7UL  H10  CAK  CAJ  120.96  3.000
 7UL  CAX  CAK  CAJ  118.85  3.000
 7UL  CAY  CAX  FAD  118.75  3.000
 7UL  FAD  CAX  CAK  119.16  3.000
 7UL  CAY  CAX  CAK  122.07  3.000
 7UL  CAV  CAY  CAX  120.66  3.000
 7UL  CAX  CAY  CAN  118.07  3.000
 7UL  CAV  CAY  CAN  121.18  3.000
 7UL  NBE  CAV  OAA  124.00  3.000
 7UL  NBE  CAV  CAY  116.55  3.000
 7UL  OAA  CAV  CAY  119.42  3.000
 7UL  CAQ  NBE  CAR  112.93  3.000
 7UL  CAR  NBE  CAV  125.61  3.000
 7UL  CAQ  NBE  CAV  121.05  3.000
 7UL  H12  CAR  H11  107.69  3.000
 7UL  H12  CAR  CAP  109.72  3.000
 7UL  H11  CAR  CAP  109.11  3.000
 7UL  H12  CAR  NBE  109.21  3.000
 7UL  H11  CAR  NBE  110.83  3.000
 7UL  CAP  CAR  NBE  110.23  3.000
 7UL  H14  CAP  H13  107.14  3.000
 7UL  H14  CAP  NBD  109.89  3.000
 7UL  H13  CAP  NBD  112.10  3.000
 7UL  H14  CAP  CAR  108.17  3.000
 7UL  H13  CAP  CAR  108.97  3.000
 7UL  NBD  CAP  CAR  110.45  3.000
 7UL  H16  CAQ  H15  108.08  3.000
 7UL  H16  CAQ  CAO  110.20  3.000
 7UL  H15  CAQ  CAO  109.51  3.000
 7UL  H16  CAQ  NBE  109.87  3.000
 7UL  H15  CAQ  NBE  108.60  3.000
 7UL  CAO  CAQ  NBE  110.53  3.000
 7UL  H18  CAO  H17  107.30  3.000
 7UL  H18  CAO  NBD  112.32  3.000
 7UL  H17  CAO  NBD  109.29  3.000
 7UL  H18  CAO  CAQ  109.32  3.000
 7UL  H17  CAO  CAQ  108.37  3.000
 7UL  NBD  CAO  CAQ  110.13  3.000
 7UL  CAT  NBD  CAO  114.23  3.000
 7UL  CAO  NBD  CAP  111.66  3.000
 7UL  CAT  NBD  CAP  113.91  3.000
 7UL  H21  CAT  H20  106.28  3.000
 7UL  H21  CAT  CBG  108.71  3.000
 7UL  H20  CAT  CBG  107.65  3.000
 7UL  H21  CAT  NBD  112.80  3.000
 7UL  H20  CAT  NBD  111.09  3.000
 7UL  CBG  CAT  NBD  110.10  3.000
 7UL  FAE  CBG  FAG  107.00  3.000
 7UL  FAG  CBG  FAF  106.59  3.000
 7UL  FAE  CBG  FAF  106.84  3.000
 7UL  FAG  CBG  CAT  112.01  3.000
 7UL  FAF  CBG  CAT  112.46  3.000
 7UL  FAE  CBG  CAT  111.58  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
 7UL  CONST_01  CAI  CAH  CAL  CBB     0.00   0.0  0
 7UL  CONST_02  CAI  CAM  CBC  CBB     0.00   0.0  0
 7UL  CONST_03  CAM  CBC  CBB  CAL     0.00   0.0  0
 7UL  CONST_04  CAM  CAI  CAH  CAL     0.00   0.0  0
 7UL  CONST_05  CBC  CBB  CAL  CAH     0.00   0.0  0
 7UL  CONST_06  CBC  CAM  CAI  CAH     0.00   0.0  0
 7UL  CONST_07  CAX  CAY  CAN  CAW     0.00   0.0  0
 7UL  CONST_08  CAX  CAK  CAJ  CAW     0.00   0.0  0
 7UL  CONST_09  CAK  CAJ  CAW  CAN     0.00   0.0  0
 7UL  CONST_10  CAK  CAX  CAY  CAN     0.00   0.0  0
 7UL  CONST_11  CAY  CAN  CAW  CAJ     0.00   0.0  0
 7UL  CONST_12  CAY  CAX  CAK  CAJ     0.00   0.0  0
 7UL  CONST_13  CBC  NBF  CBA  NAU     0.00   0.0  0
 7UL  CONST_14  NBF  CBA  NAU  CAZ     0.00   0.0  0
 7UL  CONST_15  CAY  CAN  CAW  CAS   180.00   0.0  0
 7UL  CONST_16  CAK  CAJ  CAW  CAS   180.00   0.0  0
 7UL  CONST_17  CAV  CAY  CAN  CAW   180.00   0.0  0
 7UL  CONST_18  FAD  CAX  CAY  CAN   180.00   0.0  0
 7UL  CONST_19  FAD  CAX  CAK  CAJ   180.00   0.0  0
 7UL  CONST_20  CAV  CAY  CAX  CAK   180.00   0.0  0
 7UL  CONST_21  CAQ  NBE  CAV  CAY   180.00   0.0  0
 7UL  CONST_22  CAR  NBE  CAV  CAY     0.00   0.0  0
 7UL  CONST_23  CAZ  NAU  CBA  OAC   180.00   0.0  0
 7UL  CONST_24  CBC  NBF  CBA  OAC   180.00   0.0  0
 7UL  CONST_25  CAS  NBF  CBA  NAU   180.00   0.0  0
 7UL  CONST_26  H2   CAL  CBB  CAZ     0.00   0.0  0
 7UL  CONST_27  H3   CAH  CAL  CBB   180.00   0.0  0
 7UL  CONST_28  H5   CAM  CBC  CBB   180.00   0.0  0
 7UL  CONST_29  H4   CAI  CAH  CAL   180.00   0.0  0
 7UL  CONST_30  H10  CAK  CAJ  CAW   180.00   0.0  0
 7UL  CONST_31  H9   CAJ  CAW  CAN   180.00   0.0  0
 7UL  CONST_32  H8   CAN  CAW  CAJ   180.00   0.0  0
 7UL  CONST_33  H1   NAU  CBA  NBF   180.00   0.0  0
 7UL  CONST_34  CAQ  NBE  CAV  OAA     0.00   0.0  0
 7UL  CONST_35  CAR  NBE  CAV  OAA   180.00   0.0  0
 7UL  CONST_36  CAS  NBF  CBA  OAC     0.00   0.0  0
 7UL  Var_01    NBD  CAO  CAQ  NBE    55.32  30.0  1
 7UL  Var_02    NBD  CAP  CAR  NBE   -55.30  30.0  1
 7UL  Var_03    CAO  NBD  CAP  CAR    58.04  30.0  1
 7UL  Var_04    CAO  CAQ  NBE  CAR   -55.00  30.0  1
 7UL  Var_05    CAQ  CAO  NBD  CAP   -57.90  30.0  1
 7UL  Var_06    CAQ  NBE  CAR  CAP    54.80  30.0  1
 7UL  Var_07    CAW  CAS  NBF  CBA   106.09  30.0  3
 7UL  Var_08    CAN  CAW  CAS  NBF   130.70  30.0  2
 7UL  Var_09    NBE  CAV  CAY  CAN   -67.72  30.0  2
 7UL  Var_10    CBG  CAT  NBD  CAP   104.12  30.0  3
 7UL  Var_11    FAE  CBG  CAT  NBD  -179.88  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
 7UL  plan-1  CAS  0.020
 7UL  plan-1  CAW  0.020
 7UL  plan-1  CAN  0.020
 7UL  plan-1  CAJ  0.020
 7UL  plan-1  CAK  0.020
 7UL  plan-1  CAX  0.020
 7UL  plan-1  FAD  0.020
 7UL  plan-1  CAY  0.020
 7UL  plan-1  CAV  0.020
 7UL  plan-1  H8   0.020
 7UL  plan-1  H9   0.020
 7UL  plan-1  H10  0.020
 7UL  plan-2  OAC  0.020
 7UL  plan-2  CBA  0.020
 7UL  plan-2  NAU  0.020
 7UL  plan-2  CAZ  0.020
 7UL  plan-2  OAB  0.020
 7UL  plan-2  CBB  0.020
 7UL  plan-2  CAL  0.020
 7UL  plan-2  CAH  0.020
 7UL  plan-2  CAI  0.020
 7UL  plan-2  CAM  0.020
 7UL  plan-2  CBC  0.020
 7UL  plan-2  NBF  0.020
 7UL  plan-2  CAS  0.020
 7UL  plan-2  H1   0.020
 7UL  plan-2  H2   0.020
 7UL  plan-2  H3   0.020
 7UL  plan-2  H4   0.020
 7UL  plan-2  H5   0.020
 7UL  plan-3  CAY  0.020
 7UL  plan-3  CAV  0.020
 7UL  plan-3  OAA  0.020
 7UL  plan-3  NBE  0.020
 7UL  plan-3  CAR  0.020
 7UL  plan-3  CAQ  0.020

