# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 06:37:08 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5ccccn5)c4C(F)(F)F)ccc23)c(F)c1
#
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
 1O0  1O0  6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one  ligand  53  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1O0
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
 1O0  C1   C  CR6   0   0.566   6.6364   0.5619  -1.0320
 1O0  C2   C  CR16  0  -0.567   7.5299   1.3916  -0.3832
 1O0  C3   C  CR6   0   0.562   7.0029   2.3296   0.4811
 1O0  C4   C  CR16  0  -0.565   5.6460   2.4575   0.7106
 1O0  C5   C  CR6   0   0.592   4.8141   1.5966   0.0275
 1O0  C6   C  CR6   0  -0.289   5.2605   0.6266  -0.8607
 1O0  C7   C  CH2   0  -0.427   4.3090  -0.2844  -1.5851
 1O0  N8   N  N     0  -0.479   4.0855  -3.1010   0.7056
 1O0  C9   C  CR16  0   0.173   4.4388  -2.1916  -0.1373
 1O0  N10  N  NR6   0  -0.534   3.6612  -1.2402  -0.6801
 1O0  C11  C  CR66  0   0.442   2.3139  -1.2089  -0.3484
 1O0  C12  C  CR66  0  -0.161   1.8518  -2.1632   0.5657
 1O0  C13  C  CR16  0  -0.374   0.5091  -2.1792   0.9444
 1O0  C14  C  CR6   0   0.364  -0.3670  -1.2686   0.4047
 1O0  C15  C  CR16  0  -0.297   0.0821  -0.3297  -0.5259
 1O0  C16  C  CR16  0  -0.309   1.4074  -0.2943  -0.8950
 1O0  C17  C  CR6   0   0.460   2.7819  -3.1486   1.1374
 1O0  O18  O  O     0  -0.451   2.4250  -3.9796   1.9561
 1O0  F19  F  F     0  -0.301  -5.1202  -0.7940  -1.3320
 1O0  O20  O  O2    0  -0.509  -1.6816  -1.3516   0.7656
 1O0  C21  C  CR6   0   0.360  -2.3933  -0.2092   0.9692
 1O0  C22  C  CR16  0  -0.318  -1.8801   0.8089   1.7606
 1O0  C23  C  CR16  0  -0.228  -2.6581   1.9216   2.0170
 1O0  C24  C  CR16  0  -0.292  -3.9520   1.9953   1.5254
 1O0  C25  C  CR6   0   0.086  -4.4792   0.9728   0.7447
 1O0  C26  C  CR6   0  -0.348  -3.6700  -0.1222   0.4117
 1O0  C27  C  CT    0   1.076  -4.1091  -1.1892  -0.5552
 1O0  F28  F  F     0  -0.297   7.8369   3.1461   1.1250
 1O0  F29  F  F     0  -0.312  -4.4961  -2.3118   0.0632
 1O0  F30  F  F     0  -0.308  -3.1249  -1.5283  -1.4001
 1O0  F31  F  F     0  -0.298   7.1309  -0.3553  -1.8681
 1O0  F32  F  F     0  -0.293   3.4981   1.6962   0.2282
 1O0  C33  C  CR6   0   0.162  -5.9147   1.0720   0.3770
 1O0  C34  C  CR16  0  -0.311  -6.3977   2.1787  -0.3116
 1O0  N35  N  N     0  -0.407  -6.7011   0.0841   0.7945
 1O0  C36  C  CR16  0  -0.083  -7.9989   0.1638   0.5357
 1O0  C37  C  CR16  0  -0.320  -8.5783   1.2228  -0.1488
 1O0  C38  C  CR16  0  -0.156  -7.7557   2.2514  -0.5800
 1O0  H1   H  HCR6  0   0.315   8.5954   1.3067  -0.5493
 1O0  H2   H  HCR6  0   0.315   5.2502   3.1990   1.3916
 1O0  H3   H  HCH2  0   0.323   3.5525   0.2909  -2.1082
 1O0  H4   H  HCH2  0   0.328   4.8282  -0.8503  -2.3556
 1O0  H5   H  HCR6  0   0.296   5.4737  -2.1752  -0.4629
 1O0  H6   H  HCR6  0   0.282   0.1653  -2.9147   1.6599
 1O0  H7   H  HCR6  0   0.300  -0.6027   0.3791  -0.9735
 1O0  H8   H  HCR6  0   0.295   1.7077   0.4457  -1.6205
 1O0  H9   H  HCR6  0   0.295  -0.8870   0.7230   2.1823
 1O0  H10  H  HCR6  0   0.279  -2.2662   2.7209   2.6312
 1O0  H11  H  HCR6  0   0.272  -4.5746   2.8433   1.7787
 1O0  H12  H  HCR6  0   0.276  -5.7243   2.9597  -0.6386
 1O0  H13  H  HCR6  0   0.266  -8.6119  -0.6563   0.8926
 1O0  H14  H  HCR6  0   0.274  -9.6432   1.2359  -0.3344
 1O0  H15  H  HCR6  0   0.276  -8.1621   3.0966  -1.1192

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
 1O0  F30  C27  single    1.341  0.020  1.341
 1O0  F28  C3   single    1.333  0.020  1.333
 1O0  C37  C38  aromatic  1.386  0.020  1.386
 1O0  C37  C36  aromatic  1.388  0.020  1.388
 1O0  C38  C34  aromatic  1.386  0.020  1.386
 1O0  F29  C27  single    1.339  0.020  1.339
 1O0  C36  N35  aromatic  1.326  0.020  1.326
 1O0  F19  C27  single    1.335  0.020  1.335
 1O0  C27  C26  single    1.505  0.020  1.505
 1O0  C3   C2   aromatic  1.380  0.020  1.380
 1O0  C3   C4   aromatic  1.382  0.020  1.382
 1O0  C34  C33  aromatic  1.390  0.020  1.390
 1O0  N35  C33  aromatic  1.330  0.020  1.330
 1O0  C2   C1   aromatic  1.381  0.020  1.381
 1O0  C33  C25  single    1.485  0.020  1.485
 1O0  C4   C5   aromatic  1.378  0.020  1.378
 1O0  C26  C25  aromatic  1.402  0.020  1.402
 1O0  C26  C21  aromatic  1.396  0.020  1.396
 1O0  C25  C24  aromatic  1.390  0.020  1.390
 1O0  C1   F31  single    1.336  0.020  1.336
 1O0  C1   C6   aromatic  1.388  0.020  1.388
 1O0  O20  C21  single    1.361  0.020  1.361
 1O0  O20  C14  single    1.366  0.020  1.366
 1O0  C5   C6   aromatic  1.389  0.020  1.389
 1O0  C5   F32  single    1.335  0.020  1.335
 1O0  C21  C22  aromatic  1.388  0.020  1.388
 1O0  C14  C15  aromatic  1.396  0.020  1.396
 1O0  C14  C13  aromatic  1.374  0.020  1.374
 1O0  C15  C16  aromatic  1.376  0.020  1.376
 1O0  C6   C7   single    1.503  0.020  1.503
 1O0  C13  C12  aromatic  1.395  0.020  1.395
 1O0  C24  C23  aromatic  1.386  0.020  1.386
 1O0  C16  C11  aromatic  1.399  0.020  1.399
 1O0  C12  C11  aromatic  1.400  0.020  1.400
 1O0  C12  C17  single    1.471  0.020  1.471
 1O0  O18  C17  double    1.220  0.020  1.220
 1O0  C11  N10  single    1.388  0.020  1.388
 1O0  C17  N8   single    1.374  0.020  1.374
 1O0  C22  C23  aromatic  1.382  0.020  1.382
 1O0  N10  C7   single    1.467  0.020  1.467
 1O0  N10  C9   single    1.343  0.020  1.343
 1O0  N8   C9   double    1.289  0.020  1.289
 1O0  C2   H1   single    0.930  0.020  1.080
 1O0  C4   H2   single    0.930  0.020  1.080
 1O0  C7   H3   single    0.970  0.020  1.090
 1O0  C7   H4   single    0.970  0.020  1.090
 1O0  C9   H5   single    0.930  0.020  1.080
 1O0  C13  H6   single    0.930  0.020  1.080
 1O0  C15  H7   single    0.930  0.020  1.080
 1O0  C16  H8   single    0.930  0.020  1.080
 1O0  C22  H9   single    0.930  0.020  1.080
 1O0  C23  H10  single    0.930  0.020  1.080
 1O0  C24  H11  single    0.930  0.020  1.080
 1O0  C34  H12  single    0.930  0.020  1.080
 1O0  C36  H13  single    0.930  0.020  1.080
 1O0  C37  H14  single    0.930  0.020  1.080
 1O0  C38  H15  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
 1O0  F31  C1   C6   118.44  3.000
 1O0  C6   C1   C2   123.73  3.000
 1O0  F31  C1   C2   117.83  3.000
 1O0  H1   C2   C3   121.72  3.000
 1O0  H1   C2   C1   121.19  3.000
 1O0  C3   C2   C1   117.09  3.000
 1O0  F28  C3   C4   118.52  3.000
 1O0  C4   C3   C2   122.81  3.000
 1O0  F28  C3   C2   118.68  3.000
 1O0  H2   C4   C5   121.29  3.000
 1O0  H2   C4   C3   121.81  3.000
 1O0  C5   C4   C3   116.90  3.000
 1O0  F32  C5   C6   117.72  3.000
 1O0  F32  C5   C4   118.29  3.000
 1O0  C6   C5   C4   124.00  3.000
 1O0  C7   C6   C5   121.86  3.000
 1O0  C7   C6   C1   122.66  3.000
 1O0  C5   C6   C1   115.47  3.000
 1O0  H4   C7   H3   105.49  3.000
 1O0  H4   C7   N10  107.98  3.000
 1O0  H3   C7   N10  109.57  3.000
 1O0  H4   C7   C6   110.76  3.000
 1O0  H3   C7   C6   110.63  3.000
 1O0  N10  C7   C6   112.16  3.000
 1O0  C17  N8   C9   119.33  3.000
 1O0  H5   C9   N10  114.84  3.000
 1O0  H5   C9   N8   117.91  3.000
 1O0  N10  C9   N8   127.24  3.000
 1O0  C11  N10  C9   118.77  3.000
 1O0  C9   N10  C7   117.07  3.000
 1O0  C11  N10  C7   124.15  3.000
 1O0  C16  C11  C12  119.13  3.000
 1O0  C12  C11  N10  117.46  3.000
 1O0  C16  C11  N10  123.40  3.000
 1O0  C17  C12  C13  119.70  3.000
 1O0  C17  C12  C11  120.12  3.000
 1O0  C13  C12  C11  120.18  3.000
 1O0  H6   C13  C14  120.50  3.000
 1O0  H6   C13  C12  119.54  3.000
 1O0  C14  C13  C12  119.96  3.000
 1O0  O20  C14  C15  121.78  3.000
 1O0  C15  C14  C13  120.16  3.000
 1O0  O20  C14  C13  118.01  3.000
 1O0  H7   C15  C16  118.79  3.000
 1O0  H7   C15  C14  120.83  3.000
 1O0  C16  C15  C14  120.38  3.000
 1O0  H8   C16  C15  117.78  3.000
 1O0  H8   C16  C11  122.05  3.000
 1O0  C15  C16  C11  120.17  3.000
 1O0  O18  C17  C12  122.16  3.000
 1O0  O18  C17  N8   120.80  3.000
 1O0  C12  C17  N8   117.04  3.000
 1O0  C21  O20  C14  119.45  3.000
 1O0  C26  C21  C22  121.35  3.000
 1O0  C22  C21  O20  120.50  3.000
 1O0  C26  C21  O20  118.08  3.000
 1O0  H9   C22  C23  120.54  3.000
 1O0  H9   C22  C21  120.22  3.000
 1O0  C23  C22  C21  119.23  3.000
 1O0  H10  C23  C24  120.03  3.000
 1O0  H10  C23  C22  119.77  3.000
 1O0  C24  C23  C22  120.17  3.000
 1O0  H11  C24  C25  119.31  3.000
 1O0  H11  C24  C23  119.72  3.000
 1O0  C25  C24  C23  120.94  3.000
 1O0  C33  C25  C26  123.46  3.000
 1O0  C26  C25  C24  119.28  3.000
 1O0  C33  C25  C24  117.16  3.000
 1O0  C27  C26  C25  122.54  3.000
 1O0  C25  C26  C21  118.80  3.000
 1O0  C27  C26  C21  118.63  3.000
 1O0  F30  C27  F29  106.93  3.000
 1O0  F29  C27  C26  112.45  3.000
 1O0  F30  C27  C26  111.71  3.000
 1O0  C26  C27  F19  112.64  3.000
 1O0  F29  C27  F19  107.34  3.000
 1O0  F30  C27  F19  105.32  3.000
 1O0  N35  C33  C34  122.78  3.000
 1O0  N35  C33  C25  116.37  3.000
 1O0  C34  C33  C25  120.78  3.000
 1O0  H12  C34  C38  120.90  3.000
 1O0  H12  C34  C33  120.54  3.000
 1O0  C38  C34  C33  118.56  3.000
 1O0  C36  N35  C33  118.22  3.000
 1O0  H13  C36  C37  120.23  3.000
 1O0  H13  C36  N35  116.34  3.000
 1O0  C37  C36  N35  123.43  3.000
 1O0  H14  C37  C38  121.49  3.000
 1O0  H14  C37  C36  120.35  3.000
 1O0  C38  C37  C36  118.17  3.000
 1O0  H15  C38  C37  120.80  3.000
 1O0  H15  C38  C34  120.36  3.000
 1O0  C37  C38  C34  118.84  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
 1O0  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 1O0  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 1O0  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 1O0  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 1O0  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 1O0  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 1O0  CONST_07  C14  C15  C16  C11    0.00   0.0  0
 1O0  CONST_08  C14  C13  C12  C11    0.00   0.0  0
 1O0  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 1O0  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 1O0  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 1O0  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 1O0  CONST_13  C33  C25  C26  C21  180.00   0.0  0
 1O0  CONST_14  C24  C25  C26  C21    0.00   0.0  0
 1O0  CONST_15  C24  C23  C22  C21    0.00   0.0  0
 1O0  CONST_16  C25  C26  C21  C22    0.00   0.0  0
 1O0  CONST_17  C25  C24  C23  C22    0.00   0.0  0
 1O0  CONST_18  C33  C25  C24  C23  180.00   0.0  0
 1O0  CONST_19  C26  C25  C24  C23    0.00   0.0  0
 1O0  CONST_20  C26  C21  C22  C23    0.00   0.0  0
 1O0  CONST_23  C38  C34  C33  C25  180.00   0.0  0
 1O0  CONST_24  C36  N35  C33  C25  180.00   0.0  0
 1O0  CONST_27  C37  C38  C34  C33    0.00   0.0  0
 1O0  CONST_28  C37  C36  N35  C33    0.00   0.0  0
 1O0  CONST_29  C36  C37  C38  C34    0.00   0.0  0
 1O0  CONST_30  C36  N35  C33  C34    0.00   0.0  0
 1O0  CONST_31  C38  C37  C36  N35    0.00   0.0  0
 1O0  CONST_32  C38  C34  C33  N35    0.00   0.0  0
 1O0  CONST_33  C11  N10  C9   N8     0.00   0.0  0
 1O0  CONST_34  C17  N8   C9   N10    0.00   0.0  0
 1O0  CONST_35  F28  C3   C2   C1   180.00   0.0  0
 1O0  CONST_36  F32  C5   C6   C1   180.00   0.0  0
 1O0  CONST_37  C7   C6   C1   C2   180.00   0.0  0
 1O0  CONST_38  F31  C1   C2   C3   180.00   0.0  0
 1O0  CONST_39  F32  C5   C4   C3   180.00   0.0  0
 1O0  CONST_40  C7   C6   C5   C4   180.00   0.0  0
 1O0  CONST_41  F28  C3   C4   C5   180.00   0.0  0
 1O0  CONST_42  F31  C1   C6   C5   180.00   0.0  0
 1O0  CONST_43  O20  C14  C13  C12  180.00   0.0  0
 1O0  CONST_44  O20  C14  C15  C16  180.00   0.0  0
 1O0  CONST_45  C25  C26  C21  O20  180.00   0.0  0
 1O0  CONST_46  C23  C22  C21  O20  180.00   0.0  0
 1O0  CONST_47  C27  C26  C21  C22  180.00   0.0  0
 1O0  CONST_48  C27  C26  C25  C24  180.00   0.0  0
 1O0  CONST_49  C33  C25  C26  C27    0.00   0.0  0
 1O0  CONST_50  N8   C9   N10  C7   180.00   0.0  0
 1O0  CONST_51  H2   C4   C3   C2   180.00   0.0  0
 1O0  CONST_52  H1   C2   C3   C4   180.00   0.0  0
 1O0  CONST_53  H8   C16  C11  N10    0.00   0.0  0
 1O0  CONST_54  H7   C15  C16  C11  180.00   0.0  0
 1O0  CONST_55  H6   C13  C12  C11  180.00   0.0  0
 1O0  CONST_56  H10  C23  C22  C21  180.00   0.0  0
 1O0  CONST_57  H11  C24  C23  C22  180.00   0.0  0
 1O0  CONST_58  H9   C22  C23  C24  180.00   0.0  0
 1O0  CONST_59  H12  C34  C33  C25    0.00   0.0  0
 1O0  CONST_60  H15  C38  C34  C33  180.00   0.0  0
 1O0  CONST_61  H13  C36  N35  C33  180.00   0.0  0
 1O0  CONST_62  H14  C37  C38  C34  180.00   0.0  0
 1O0  CONST_63  H5   C9   N10  C11  180.00   0.0  0
 1O0  Var_01    N10  C7   C6   C1   111.04  30.0  2
 1O0  Var_02    C11  N10  C7   C6   110.93  30.0  1
 1O0  Var_03    C26  C21  O20  C14  134.62  30.0  2
 1O0  Var_04    C25  C26  C27  F19   18.62  30.0  2

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
 1O0  plan-1  C1   0.020
 1O0  plan-1  C2   0.020
 1O0  plan-1  C3   0.020
 1O0  plan-1  C4   0.020
 1O0  plan-1  C5   0.020
 1O0  plan-1  C6   0.020
 1O0  plan-1  C7   0.020
 1O0  plan-1  F28  0.020
 1O0  plan-1  F31  0.020
 1O0  plan-1  F32  0.020
 1O0  plan-1  H1   0.020
 1O0  plan-1  H2   0.020
 1O0  plan-2  O20  0.020
 1O0  plan-2  C21  0.020
 1O0  plan-2  C22  0.020
 1O0  plan-2  C23  0.020
 1O0  plan-2  C24  0.020
 1O0  plan-2  C25  0.020
 1O0  plan-2  C26  0.020
 1O0  plan-2  C27  0.020
 1O0  plan-2  C33  0.020
 1O0  plan-2  H9   0.020
 1O0  plan-2  H10  0.020
 1O0  plan-2  H11  0.020
 1O0  plan-3  C25  0.020
 1O0  plan-3  C33  0.020
 1O0  plan-3  C34  0.020
 1O0  plan-3  N35  0.020
 1O0  plan-3  C36  0.020
 1O0  plan-3  C37  0.020
 1O0  plan-3  C38  0.020
 1O0  plan-3  H12  0.020
 1O0  plan-3  H13  0.020
 1O0  plan-3  H14  0.020
 1O0  plan-3  H15  0.020
 1O0  plan-4  C7   0.020
 1O0  plan-4  N8   0.020
 1O0  plan-4  C9   0.020
 1O0  plan-4  N10  0.020
 1O0  plan-4  C11  0.020
 1O0  plan-4  C12  0.020
 1O0  plan-4  C13  0.020
 1O0  plan-4  C14  0.020
 1O0  plan-4  C15  0.020
 1O0  plan-4  C16  0.020
 1O0  plan-4  C17  0.020
 1O0  plan-4  O18  0.020
 1O0  plan-4  O20  0.020
 1O0  plan-4  H5   0.020
 1O0  plan-4  H6   0.020
 1O0  plan-4  H7   0.020
 1O0  plan-4  H8   0.020

