# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 23:41:05 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(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
 1NV  1NV  3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide  ligand  48  35  .  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_1NV
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
 1NV  C1   C  CR6   0   0.565   6.2096   0.2984  -0.7277
 1NV  C2   C  CR16  0  -0.568   7.0302   1.1977  -0.0752
 1NV  C3   C  CR6   0   0.562   6.4203   2.2637   0.5536
 1NV  C4   C  CR16  0  -0.565   5.0509   2.4515   0.5501
 1NV  C5   C  CR6   0   0.593   4.2947   1.5152  -0.1217
 1NV  C6   C  CR6   0  -0.289   4.8274   0.4142  -0.7805
 1NV  C7   C  CH2   0  -0.427   3.9580  -0.5782  -1.5007
 1NV  N8   N  N     0  -0.478   3.2141  -2.9742   1.1328
 1NV  C9   C  CR16  0   0.175   3.7475  -2.2271   0.2288
 1NV  N10  N  NR6   0  -0.536   3.1205  -1.3537  -0.5784
 1NV  C11  C  CR66  0   0.452   1.7427  -1.2282  -0.4859
 1NV  C12  C  CR66  0  -0.168   1.0880  -2.0040   0.4783
 1NV  C13  C  CR16  0  -0.348  -0.2985  -1.9201   0.6197
 1NV  C14  C  CR6   0   0.320  -1.0163  -1.0857  -0.1994
 1NV  C15  C  CR16  0  -0.278  -0.3743  -0.3206  -1.1724
 1NV  C16  C  CR16  0  -0.315   0.9922  -0.3881  -1.3175
 1NV  C17  C  CR6   0   0.462   1.8576  -2.9077   1.3466
 1NV  O18  O  O     0  -0.448   1.3292  -3.5786   2.2167
 1NV  F19  F  F     0  -0.302  -6.3460  -0.5952  -0.7406
 1NV  O20  O  O2    0  -0.516  -2.3835  -1.0467  -0.0933
 1NV  C21  C  CR6   0   0.402  -2.9787   0.0196   0.4929
 1NV  C22  C  CR16  0  -0.337  -2.2812   0.9459   1.2545
 1NV  C23  C  CR16  0  -0.229  -2.9665   1.9974   1.8387
 1NV  C24  C  CR16  0  -0.264  -4.3359   2.1196   1.6827
 1NV  C25  C  CR6   0  -0.055  -5.0399   1.1851   0.9312
 1NV  C26  C  CR6   0  -0.321  -4.3636   0.1342   0.3142
 1NV  C27  C  CT    0   1.083  -5.0490  -0.8671  -0.5703
 1NV  F28  F  F     0  -0.297   7.1832   3.1490   1.1947
 1NV  F29  F  F     0  -0.310  -4.9787  -2.1099  -0.0780
 1NV  F30  F  F     0  -0.308  -4.5110  -0.8978  -1.7960
 1NV  F31  F  F     0  -0.297   6.7859  -0.7422  -1.3353
 1NV  F32  F  F     0  -0.293   2.9688   1.6682  -0.1411
 1NV  C33  C  C     0   0.432  -6.5402   1.3435   0.9356
 1NV  O34  O  O     0  -0.463  -7.2292   0.6925   1.7018
 1NV  N35  N  NH2   0  -0.777  -6.9968   2.2955   0.1191
 1NV  H1   H  HCR6  0   0.315   8.1036   1.0659  -0.0590
 1NV  H2   H  HCR6  0   0.315   4.5902   3.2944   1.0469
 1NV  H3   H  HCH2  0   0.323   3.3277  -0.0794  -2.2290
 1NV  H4   H  HCH2  0   0.329   4.5634  -1.2786  -2.0711
 1NV  H5   H  HCR6  0   0.298   4.8200  -2.2953   0.0792
 1NV  H6   H  HCR6  0   0.286  -0.7970  -2.5185   1.3712
 1NV  H7   H  HCR6  0   0.298  -0.9490   0.3242  -1.8248
 1NV  H8   H  HCR6  0   0.296   1.4509   0.2101  -2.0900
 1NV  H9   H  HCR6  0   0.294  -1.2138   0.8532   1.4011
 1NV  H10  H  HCR6  0   0.281  -2.4224   2.7231   2.4277
 1NV  H11  H  HCR6  0   0.278  -4.8629   2.9395   2.1517
 1NV  H12  H  HNH2  0   0.417  -6.3875   2.7877  -0.5117
 1NV  H13  H  HNH2  0   0.410  -7.9807   2.5110   0.0804

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
 1NV  F28  C3   single    1.333  0.020  1.333
 1NV  F30  C27  single    1.339  0.020  1.339
 1NV  F29  C27  single    1.339  0.020  1.339
 1NV  F19  C27  single    1.336  0.020  1.336
 1NV  C3   C2   aromatic  1.380  0.020  1.380
 1NV  C3   C4   aromatic  1.382  0.020  1.382
 1NV  C27  C26  single    1.502  0.020  1.502
 1NV  C2   C1   aromatic  1.381  0.020  1.381
 1NV  C4   C5   aromatic  1.378  0.020  1.378
 1NV  N35  C33  single    1.335  0.020  1.335
 1NV  O34  C33  double    1.219  0.020  1.219
 1NV  C33  C25  single    1.509  0.020  1.509
 1NV  C26  C25  aromatic  1.394  0.020  1.394
 1NV  C26  C21  aromatic  1.401  0.020  1.401
 1NV  C1   F31  single    1.336  0.020  1.336
 1NV  C1   C6   aromatic  1.388  0.020  1.388
 1NV  O20  C14  single    1.372  0.020  1.372
 1NV  O20  C21  single    1.355  0.020  1.355
 1NV  C5   C6   aromatic  1.389  0.020  1.389
 1NV  C5   F32  single    1.335  0.020  1.335
 1NV  C25  C24  aromatic  1.391  0.020  1.391
 1NV  C14  C15  aromatic  1.394  0.020  1.394
 1NV  C14  C13  aromatic  1.372  0.020  1.372
 1NV  C21  C22  aromatic  1.387  0.020  1.387
 1NV  C6   C7   single    1.503  0.020  1.503
 1NV  C15  C16  aromatic  1.376  0.020  1.376
 1NV  C13  C12  aromatic  1.396  0.020  1.396
 1NV  C16  C11  aromatic  1.400  0.020  1.400
 1NV  C12  C11  aromatic  1.400  0.020  1.400
 1NV  C12  C17  single    1.471  0.020  1.471
 1NV  O18  C17  double    1.219  0.020  1.219
 1NV  C24  C23  aromatic  1.384  0.020  1.384
 1NV  C11  N10  single    1.387  0.020  1.387
 1NV  C17  N8   single    1.375  0.020  1.375
 1NV  C22  C23  aromatic  1.384  0.020  1.384
 1NV  C7   N10  single    1.467  0.020  1.467
 1NV  N8   C9   double    1.288  0.020  1.288
 1NV  N10  C9   single    1.344  0.020  1.344
 1NV  C2   H1   single    0.930  0.020  1.080
 1NV  C4   H2   single    0.930  0.020  1.080
 1NV  C7   H3   single    0.970  0.020  1.090
 1NV  C7   H4   single    0.970  0.020  1.090
 1NV  C9   H5   single    0.930  0.020  1.080
 1NV  C13  H6   single    0.930  0.020  1.080
 1NV  C15  H7   single    0.930  0.020  1.080
 1NV  C16  H8   single    0.930  0.020  1.080
 1NV  C22  H9   single    0.930  0.020  1.080
 1NV  C23  H10  single    0.930  0.020  1.080
 1NV  C24  H11  single    0.930  0.020  1.080
 1NV  N35  H12  single    0.860  0.020  1.020
 1NV  N35  H13  single    0.860  0.020  1.020

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
 1NV  F31  C1   C6   118.51  3.000
 1NV  C6   C1   C2   123.73  3.000
 1NV  F31  C1   C2   117.76  3.000
 1NV  H1   C2   C3   121.73  3.000
 1NV  H1   C2   C1   121.16  3.000
 1NV  C3   C2   C1   117.11  3.000
 1NV  F28  C3   C4   118.56  3.000
 1NV  C4   C3   C2   122.80  3.000
 1NV  F28  C3   C2   118.64  3.000
 1NV  H2   C4   C5   121.31  3.000
 1NV  H2   C4   C3   121.78  3.000
 1NV  C5   C4   C3   116.91  3.000
 1NV  F32  C5   C6   117.70  3.000
 1NV  F32  C5   C4   118.31  3.000
 1NV  C6   C5   C4   123.99  3.000
 1NV  C7   C6   C5   121.91  3.000
 1NV  C7   C6   C1   122.62  3.000
 1NV  C5   C6   C1   115.46  3.000
 1NV  H4   C7   H3   105.52  3.000
 1NV  H4   C7   N10  107.88  3.000
 1NV  H3   C7   N10  109.48  3.000
 1NV  H4   C7   C6   110.76  3.000
 1NV  H3   C7   C6   110.74  3.000
 1NV  N10  C7   C6   112.20  3.000
 1NV  C17  N8   C9   119.31  3.000
 1NV  H5   C9   N10  114.77  3.000
 1NV  H5   C9   N8   118.00  3.000
 1NV  N10  C9   N8   127.22  3.000
 1NV  C11  N10  C9   118.82  3.000
 1NV  C9   N10  C7   117.03  3.000
 1NV  C11  N10  C7   124.14  3.000
 1NV  C16  C11  C12  119.40  3.000
 1NV  C12  C11  N10  117.41  3.000
 1NV  C16  C11  N10  123.18  3.000
 1NV  C17  C12  C13  119.79  3.000
 1NV  C17  C12  C11  120.16  3.000
 1NV  C13  C12  C11  120.05  3.000
 1NV  H6   C13  C14  120.65  3.000
 1NV  H6   C13  C12  119.63  3.000
 1NV  C14  C13  C12  119.71  3.000
 1NV  O20  C14  C15  119.82  3.000
 1NV  C15  C14  C13  120.62  3.000
 1NV  O20  C14  C13  119.50  3.000
 1NV  H7   C15  C16  119.54  3.000
 1NV  H7   C15  C14  120.20  3.000
 1NV  C16  C15  C14  120.27  3.000
 1NV  H8   C16  C15  118.06  3.000
 1NV  H8   C16  C11  121.99  3.000
 1NV  C15  C16  C11  119.94  3.000
 1NV  O18  C17  C12  122.19  3.000
 1NV  O18  C17  N8   120.80  3.000
 1NV  C12  C17  N8   117.01  3.000
 1NV  C21  O20  C14  119.59  3.000
 1NV  C26  C21  C22  120.82  3.000
 1NV  C22  C21  O20  122.84  3.000
 1NV  C26  C21  O20  116.33  3.000
 1NV  H9   C22  C23  119.77  3.000
 1NV  H9   C22  C21  120.89  3.000
 1NV  C23  C22  C21  119.34  3.000
 1NV  H10  C23  C24  120.00  3.000
 1NV  H10  C23  C22  119.37  3.000
 1NV  C24  C23  C22  120.63  3.000
 1NV  H11  C24  C25  119.81  3.000
 1NV  H11  C24  C23  120.02  3.000
 1NV  C25  C24  C23  120.17  3.000
 1NV  C33  C25  C26  124.27  3.000
 1NV  C26  C25  C24  120.02  3.000
 1NV  C33  C25  C24  115.55  3.000
 1NV  C27  C26  C25  122.82  3.000
 1NV  C25  C26  C21  119.00  3.000
 1NV  C27  C26  C21  118.15  3.000
 1NV  F30  C27  F29  107.11  3.000
 1NV  F29  C27  C26  112.24  3.000
 1NV  F30  C27  C26  111.78  3.000
 1NV  C26  C27  F19  112.49  3.000
 1NV  F29  C27  F19  106.67  3.000
 1NV  F30  C27  F19  106.15  3.000
 1NV  N35  C33  O34  124.90  3.000
 1NV  O34  C33  C25  120.52  3.000
 1NV  N35  C33  C25  114.41  3.000
 1NV  H13  N35  H12  117.56  3.000
 1NV  H13  N35  C33  120.66  3.000
 1NV  H12  N35  C33  121.71  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
 1NV  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 1NV  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 1NV  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 1NV  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 1NV  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 1NV  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 1NV  CONST_07  C14  C15  C16  C11    0.00   0.0  0
 1NV  CONST_08  C14  C13  C12  C11    0.00   0.0  0
 1NV  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 1NV  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 1NV  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 1NV  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 1NV  CONST_13  C24  C25  C26  C21    0.00   0.0  0
 1NV  CONST_14  C24  C23  C22  C21    0.00   0.0  0
 1NV  CONST_15  C25  C26  C21  C22    0.00   0.0  0
 1NV  CONST_16  C25  C24  C23  C22    0.00   0.0  0
 1NV  CONST_17  C26  C25  C24  C23    0.00   0.0  0
 1NV  CONST_18  C26  C21  C22  C23    0.00   0.0  0
 1NV  CONST_19  C11  N10  C9   N8     0.00   0.0  0
 1NV  CONST_20  C17  N8   C9   N10    0.00   0.0  0
 1NV  CONST_21  F28  C3   C2   C1   180.00   0.0  0
 1NV  CONST_22  F32  C5   C6   C1   180.00   0.0  0
 1NV  CONST_23  C7   C6   C1   C2   180.00   0.0  0
 1NV  CONST_24  F31  C1   C2   C3   180.00   0.0  0
 1NV  CONST_25  F32  C5   C4   C3   180.00   0.0  0
 1NV  CONST_26  C7   C6   C5   C4   180.00   0.0  0
 1NV  CONST_27  F28  C3   C4   C5   180.00   0.0  0
 1NV  CONST_28  F31  C1   C6   C5   180.00   0.0  0
 1NV  CONST_29  O20  C14  C13  C12  180.00   0.0  0
 1NV  CONST_30  O20  C14  C15  C16  180.00   0.0  0
 1NV  CONST_31  C25  C26  C21  O20  180.00   0.0  0
 1NV  CONST_32  C23  C22  C21  O20  180.00   0.0  0
 1NV  CONST_33  C33  C25  C26  C21  180.00   0.0  0
 1NV  CONST_34  C27  C26  C21  C22  180.00   0.0  0
 1NV  CONST_35  C33  C25  C24  C23  180.00   0.0  0
 1NV  CONST_36  C27  C26  C25  C24  180.00   0.0  0
 1NV  CONST_37  N8   C9   N10  C7   180.00   0.0  0
 1NV  CONST_38  H2   C4   C3   C2   180.00   0.0  0
 1NV  CONST_39  H1   C2   C3   C4   180.00   0.0  0
 1NV  CONST_40  H8   C16  C11  N10    0.00   0.0  0
 1NV  CONST_41  H7   C15  C16  C11  180.00   0.0  0
 1NV  CONST_42  H6   C13  C12  C11  180.00   0.0  0
 1NV  CONST_43  H10  C23  C22  C21  180.00   0.0  0
 1NV  CONST_44  H11  C24  C23  C22  180.00   0.0  0
 1NV  CONST_45  H9   C22  C23  C24  180.00   0.0  0
 1NV  CONST_46  H5   C9   N10  C11  180.00   0.0  0
 1NV  CONST_47  H12  N35  C33  C25    0.00   0.0  0
 1NV  CONST_48  H13  N35  C33  C25  180.00   0.0  0
 1NV  Var_01    N10  C7   C6   C1   112.35  30.0  2
 1NV  Var_02    C11  N10  C7   C6   110.70  30.0  3
 1NV  Var_03    C26  C21  O20  C14  166.72  30.0  2
 1NV  Var_04    C25  C26  C27  F19    2.94  30.0  2
 1NV  Var_05    N35  C33  C25  C24   79.21  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
 1NV  plan-1  C1   0.020
 1NV  plan-1  C2   0.020
 1NV  plan-1  C3   0.020
 1NV  plan-1  C4   0.020
 1NV  plan-1  C5   0.020
 1NV  plan-1  C6   0.020
 1NV  plan-1  C7   0.020
 1NV  plan-1  F28  0.020
 1NV  plan-1  F31  0.020
 1NV  plan-1  F32  0.020
 1NV  plan-1  H1   0.020
 1NV  plan-1  H2   0.020
 1NV  plan-2  O20  0.020
 1NV  plan-2  C21  0.020
 1NV  plan-2  C22  0.020
 1NV  plan-2  C23  0.020
 1NV  plan-2  C24  0.020
 1NV  plan-2  C25  0.020
 1NV  plan-2  C26  0.020
 1NV  plan-2  C27  0.020
 1NV  plan-2  C33  0.020
 1NV  plan-2  H9   0.020
 1NV  plan-2  H10  0.020
 1NV  plan-2  H11  0.020
 1NV  plan-3  C7   0.020
 1NV  plan-3  N8   0.020
 1NV  plan-3  C9   0.020
 1NV  plan-3  N10  0.020
 1NV  plan-3  C11  0.020
 1NV  plan-3  C12  0.020
 1NV  plan-3  C13  0.020
 1NV  plan-3  C14  0.020
 1NV  plan-3  C15  0.020
 1NV  plan-3  C16  0.020
 1NV  plan-3  C17  0.020
 1NV  plan-3  O18  0.020
 1NV  plan-3  O20  0.020
 1NV  plan-3  H5   0.020
 1NV  plan-3  H6   0.020
 1NV  plan-3  H7   0.020
 1NV  plan-3  H8   0.020
 1NV  plan-4  C25  0.020
 1NV  plan-4  C33  0.020
 1NV  plan-4  O34  0.020
 1NV  plan-4  N35  0.020
 1NV  plan-4  H12  0.020
 1NV  plan-4  H13  0.020

