# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 19:22:20 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(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
 1NU  1NU  1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one  ligand  44  32  .  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_1NU
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
 1NU  C1   C  CR6   0   0.565   5.5427  -0.1241   0.7419
 1NU  C2   C  CR16  0  -0.567   6.4238  -0.8862  -0.0003
 1NU  C3   C  CR6   0   0.563   5.8911  -1.9263  -0.7344
 1NU  C4   C  CR16  0  -0.565   4.5399  -2.2161  -0.7501
 1NU  C5   C  CR6   0   0.592   3.7205  -1.4133   0.0138
 1NU  C6   C  CR6   0  -0.286   4.1736  -0.3502   0.7842
 1NU  C7   C  CH2   0  -0.429   3.2361   0.4912   1.6055
 1NU  N8   N  N     0  -0.478   2.3943   3.1648  -0.7130
 1NU  C9   C  CR16  0   0.174   2.9544   2.3413   0.1042
 1NU  N10  N  NR6   0  -0.535   2.3691   1.3302   0.7695
 1NU  C11  C  CR66  0   0.450   1.0052   1.1301   0.6151
 1NU  C12  C  CR66  0  -0.166   0.3238   1.9822  -0.2622
 1NU  C13  C  CR16  0  -0.352  -1.0502   1.8291  -0.4595
 1NU  C14  C  CR6   0   0.325  -1.7322   0.8524   0.2216
 1NU  C15  C  CR16  0  -0.280  -1.0631   0.0096   1.1090
 1NU  C16  C  CR16  0  -0.313   0.2916   0.1436   1.3062
 1NU  C17  C  CR6   0   0.461   1.0512   3.0402  -0.9790
 1NU  O18  O  O     0  -0.448   0.4998   3.7858  -1.7706
 1NU  F19  F  F     0  -0.302  -7.0441  -0.1088   0.5895
 1NU  O20  O  O2    0  -0.514  -3.0900   0.7455   0.0679
 1NU  C21  C  CR6   0   0.383  -3.6047  -0.3237  -0.5908
 1NU  C22  C  CR16  0  -0.330  -2.8533  -1.1220  -1.4418
 1NU  C23  C  CR16  0  -0.238  -3.4599  -2.1798  -2.1033
 1NU  C24  C  CR16  0  -0.256  -4.8078  -2.4461  -1.9247
 1NU  C25  C  CR16  0  -0.286  -5.5557  -1.6438  -1.0761
 1NU  C26  C  CR6   0  -0.290  -4.9659  -0.5825  -0.4019
 1NU  C27  C  CT    0   1.070  -5.7672   0.2828   0.5209
 1NU  F28  F  F     0  -0.297   6.7122  -2.6825  -1.4626
 1NU  F29  F  F     0  -0.313  -5.7801   1.5648   0.1301
 1NU  F30  F  F     0  -0.312  -5.2929   0.2638   1.7739
 1NU  F31  F  F     0  -0.298   6.0433   0.8910   1.4517
 1NU  F32  F  F     0  -0.293   2.4100  -1.6665   0.0147
 1NU  H1   H  HCR6  0   0.315   7.4838  -0.6713  -0.0045
 1NU  H2   H  HCR6  0   0.315   4.1394  -3.0365  -1.3306
 1NU  H3   H  HCH2  0   0.322   2.6250  -0.1321   2.2492
 1NU  H4   H  HCH2  0   0.329   3.7894   1.1456   2.2752
 1NU  H5   H  HCR6  0   0.297   4.0153   2.4593   0.2987
 1NU  H6   H  HCR6  0   0.285  -1.5687   2.4880  -1.1435
 1NU  H7   H  HCR6  0   0.298  -1.6078  -0.7507   1.6540
 1NU  H8   H  HCR6  0   0.295   0.7700  -0.5210   2.0092
 1NU  H9   H  HCR6  0   0.289  -1.8026  -0.9217  -1.6030
 1NU  H10  H  HCR6  0   0.275  -2.8654  -2.7939  -2.7663
 1NU  H11  H  HCR6  0   0.268  -5.2794  -3.2707  -2.4404
 1NU  H12  H  HCR6  0   0.278  -6.6066  -1.8579  -0.9427

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
 1NU  F28  C3   single    1.333  0.020  1.333
 1NU  F29  C27  single    1.340  0.020  1.340
 1NU  F19  C27  single    1.337  0.020  1.337
 1NU  C3   C2   aromatic  1.380  0.020  1.380
 1NU  C3   C4   aromatic  1.382  0.020  1.382
 1NU  F30  C27  single    1.340  0.020  1.340
 1NU  C27  C26  single    1.497  0.020  1.497
 1NU  C2   C1   aromatic  1.381  0.020  1.381
 1NU  C4   C5   aromatic  1.378  0.020  1.378
 1NU  C26  C25  aromatic  1.389  0.020  1.389
 1NU  C26  C21  aromatic  1.398  0.020  1.398
 1NU  C1   F31  single    1.336  0.020  1.336
 1NU  C1   C6   aromatic  1.388  0.020  1.388
 1NU  O20  C21  single    1.357  0.020  1.357
 1NU  O20  C14  single    1.371  0.020  1.371
 1NU  C5   C6   aromatic  1.389  0.020  1.389
 1NU  C5   F32  single    1.335  0.020  1.335
 1NU  C25  C24  aromatic  1.387  0.020  1.387
 1NU  C21  C22  aromatic  1.388  0.020  1.388
 1NU  C14  C15  aromatic  1.395  0.020  1.395
 1NU  C14  C13  aromatic  1.372  0.020  1.372
 1NU  C6   C7   single    1.504  0.020  1.504
 1NU  C15  C16  aromatic  1.376  0.020  1.376
 1NU  C13  C12  aromatic  1.397  0.020  1.397
 1NU  C16  C11  aromatic  1.400  0.020  1.400
 1NU  C12  C11  aromatic  1.400  0.020  1.400
 1NU  C12  C17  single    1.471  0.020  1.471
 1NU  O18  C17  double    1.219  0.020  1.219
 1NU  C24  C23  aromatic  1.385  0.020  1.385
 1NU  C11  N10  single    1.387  0.020  1.387
 1NU  C17  N8   single    1.375  0.020  1.375
 1NU  C22  C23  aromatic  1.387  0.020  1.387
 1NU  C7   N10  single    1.468  0.020  1.468
 1NU  N10  C9   single    1.344  0.020  1.344
 1NU  N8   C9   double    1.288  0.020  1.288
 1NU  C2   H1   single    0.930  0.020  1.080
 1NU  C4   H2   single    0.930  0.020  1.080
 1NU  C7   H3   single    0.970  0.020  1.090
 1NU  C7   H4   single    0.970  0.020  1.090
 1NU  C9   H5   single    0.930  0.020  1.080
 1NU  C13  H6   single    0.930  0.020  1.080
 1NU  C15  H7   single    0.930  0.020  1.080
 1NU  C16  H8   single    0.930  0.020  1.080
 1NU  C22  H9   single    0.930  0.020  1.080
 1NU  C23  H10  single    0.930  0.020  1.080
 1NU  C24  H11  single    0.930  0.020  1.080
 1NU  C25  H12  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
 1NU  F31  C1   C6   118.50  3.000
 1NU  C6   C1   C2   123.75  3.000
 1NU  F31  C1   C2   117.76  3.000
 1NU  H1   C2   C3   121.74  3.000
 1NU  H1   C2   C1   121.17  3.000
 1NU  C3   C2   C1   117.09  3.000
 1NU  F28  C3   C4   118.50  3.000
 1NU  C4   C3   C2   122.78  3.000
 1NU  F28  C3   C2   118.71  3.000
 1NU  H2   C4   C5   121.27  3.000
 1NU  H2   C4   C3   121.80  3.000
 1NU  C5   C4   C3   116.92  3.000
 1NU  F32  C5   C6   117.72  3.000
 1NU  F32  C5   C4   118.26  3.000
 1NU  C6   C5   C4   124.02  3.000
 1NU  C7   C6   C5   121.86  3.000
 1NU  C7   C6   C1   122.71  3.000
 1NU  C5   C6   C1   115.43  3.000
 1NU  H4   C7   H3   105.48  3.000
 1NU  H4   C7   N10  107.90  3.000
 1NU  H3   C7   N10  109.50  3.000
 1NU  H4   C7   C6   110.84  3.000
 1NU  H3   C7   C6   110.72  3.000
 1NU  N10  C7   C6   112.15  3.000
 1NU  C17  N8   C9   119.31  3.000
 1NU  H5   C9   N10  114.76  3.000
 1NU  H5   C9   N8   117.98  3.000
 1NU  N10  C9   N8   127.25  3.000
 1NU  C11  N10  C9   118.78  3.000
 1NU  C9   N10  C7   117.03  3.000
 1NU  C11  N10  C7   124.18  3.000
 1NU  C16  C11  C12  119.35  3.000
 1NU  C12  C11  N10  117.43  3.000
 1NU  C16  C11  N10  123.21  3.000
 1NU  C17  C12  C13  119.78  3.000
 1NU  C17  C12  C11  120.17  3.000
 1NU  C13  C12  C11  120.05  3.000
 1NU  H6   C13  C14  120.60  3.000
 1NU  H6   C13  C12  119.60  3.000
 1NU  C14  C13  C12  119.79  3.000
 1NU  O20  C14  C15  119.97  3.000
 1NU  C15  C14  C13  120.50  3.000
 1NU  O20  C14  C13  119.48  3.000
 1NU  H7   C15  C16  119.46  3.000
 1NU  H7   C15  C14  120.22  3.000
 1NU  C16  C15  C14  120.32  3.000
 1NU  H8   C16  C15  118.03  3.000
 1NU  H8   C16  C11  121.98  3.000
 1NU  C15  C16  C11  119.99  3.000
 1NU  O18  C17  C12  122.19  3.000
 1NU  O18  C17  N8   120.80  3.000
 1NU  C12  C17  N8   117.01  3.000
 1NU  C21  O20  C14  119.45  3.000
 1NU  C26  C21  C22  120.23  3.000
 1NU  C22  C21  O20  123.05  3.000
 1NU  C26  C21  O20  116.71  3.000
 1NU  H9   C22  C23  119.66  3.000
 1NU  H9   C22  C21  120.72  3.000
 1NU  C23  C22  C21  119.62  3.000
 1NU  H10  C23  C24  120.30  3.000
 1NU  H10  C23  C22  119.00  3.000
 1NU  C24  C23  C22  120.70  3.000
 1NU  H11  C24  C25  119.87  3.000
 1NU  H11  C24  C23  120.64  3.000
 1NU  C25  C24  C23  119.50  3.000
 1NU  H12  C25  C26  120.29  3.000
 1NU  H12  C25  C24  119.04  3.000
 1NU  C26  C25  C24  120.67  3.000
 1NU  C27  C26  C25  120.89  3.000
 1NU  C25  C26  C21  119.29  3.000
 1NU  C27  C26  C21  119.82  3.000
 1NU  F30  C27  F29  106.83  3.000
 1NU  F30  C27  C26  112.25  3.000
 1NU  F29  C27  C26  112.22  3.000
 1NU  C26  C27  F19  111.92  3.000
 1NU  F30  C27  F19  106.61  3.000
 1NU  F29  C27  F19  106.61  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
 1NU  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 1NU  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 1NU  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 1NU  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 1NU  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 1NU  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 1NU  CONST_07  C14  C15  C16  C11    0.00   0.0  0
 1NU  CONST_08  C14  C13  C12  C11    0.00   0.0  0
 1NU  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 1NU  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 1NU  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 1NU  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 1NU  CONST_13  C24  C25  C26  C21    0.00   0.0  0
 1NU  CONST_14  C24  C23  C22  C21    0.00   0.0  0
 1NU  CONST_15  C25  C26  C21  C22    0.00   0.0  0
 1NU  CONST_16  C25  C24  C23  C22    0.00   0.0  0
 1NU  CONST_17  C26  C25  C24  C23    0.00   0.0  0
 1NU  CONST_18  C26  C21  C22  C23    0.00   0.0  0
 1NU  CONST_19  C11  N10  C9   N8     0.00   0.0  0
 1NU  CONST_20  C17  N8   C9   N10    0.00   0.0  0
 1NU  CONST_21  F28  C3   C2   C1   180.00   0.0  0
 1NU  CONST_22  F32  C5   C6   C1   180.00   0.0  0
 1NU  CONST_23  C7   C6   C1   C2   180.00   0.0  0
 1NU  CONST_24  F31  C1   C2   C3   180.00   0.0  0
 1NU  CONST_25  F32  C5   C4   C3   180.00   0.0  0
 1NU  CONST_26  C7   C6   C5   C4   180.00   0.0  0
 1NU  CONST_27  F28  C3   C4   C5   180.00   0.0  0
 1NU  CONST_28  F31  C1   C6   C5   180.00   0.0  0
 1NU  CONST_29  O20  C14  C13  C12  180.00   0.0  0
 1NU  CONST_30  O20  C14  C15  C16  180.00   0.0  0
 1NU  CONST_31  C25  C26  C21  O20  180.00   0.0  0
 1NU  CONST_32  C23  C22  C21  O20  180.00   0.0  0
 1NU  CONST_33  C27  C26  C21  C22  180.00   0.0  0
 1NU  CONST_34  C27  C26  C25  C24  180.00   0.0  0
 1NU  CONST_35  N8   C9   N10  C7   180.00   0.0  0
 1NU  CONST_36  H2   C4   C3   C2   180.00   0.0  0
 1NU  CONST_37  H1   C2   C3   C4   180.00   0.0  0
 1NU  CONST_38  H8   C16  C11  N10    0.00   0.0  0
 1NU  CONST_39  H7   C15  C16  C11  180.00   0.0  0
 1NU  CONST_40  H6   C13  C12  C11  180.00   0.0  0
 1NU  CONST_41  H12  C25  C26  C21  180.00   0.0  0
 1NU  CONST_42  H10  C23  C22  C21  180.00   0.0  0
 1NU  CONST_43  H11  C24  C23  C22  180.00   0.0  0
 1NU  CONST_44  H9   C22  C23  C24  180.00   0.0  0
 1NU  CONST_45  H5   C9   N10  C11  180.00   0.0  0
 1NU  Var_01    N10  C7   C6   C1   110.15  30.0  2
 1NU  Var_02    C11  N10  C7   C6   109.81  30.0  3
 1NU  Var_03    C26  C21  O20  C14  162.67  30.0  2
 1NU  Var_04    C25  C26  C27  F19    0.32  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
 1NU  plan-1  C1   0.020
 1NU  plan-1  C2   0.020
 1NU  plan-1  C3   0.020
 1NU  plan-1  C4   0.020
 1NU  plan-1  C5   0.020
 1NU  plan-1  C6   0.020
 1NU  plan-1  C7   0.020
 1NU  plan-1  F28  0.020
 1NU  plan-1  F31  0.020
 1NU  plan-1  F32  0.020
 1NU  plan-1  H1   0.020
 1NU  plan-1  H2   0.020
 1NU  plan-2  O20  0.020
 1NU  plan-2  C21  0.020
 1NU  plan-2  C22  0.020
 1NU  plan-2  C23  0.020
 1NU  plan-2  C24  0.020
 1NU  plan-2  C25  0.020
 1NU  plan-2  C26  0.020
 1NU  plan-2  C27  0.020
 1NU  plan-2  H9   0.020
 1NU  plan-2  H10  0.020
 1NU  plan-2  H11  0.020
 1NU  plan-2  H12  0.020
 1NU  plan-3  C7   0.020
 1NU  plan-3  N8   0.020
 1NU  plan-3  C9   0.020
 1NU  plan-3  N10  0.020
 1NU  plan-3  C11  0.020
 1NU  plan-3  C12  0.020
 1NU  plan-3  C13  0.020
 1NU  plan-3  C14  0.020
 1NU  plan-3  C15  0.020
 1NU  plan-3  C16  0.020
 1NU  plan-3  C17  0.020
 1NU  plan-3  O18  0.020
 1NU  plan-3  O20  0.020
 1NU  plan-3  H5   0.020
 1NU  plan-3  H6   0.020
 1NU  plan-3  H7   0.020
 1NU  plan-3  H8   0.020

