# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 17:49:48 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(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
 1MB  1MB  1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one  ligand  43  31  .  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_1MB
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
 1MB  C1   C  CR6   0   0.564   4.3651   0.4949   0.4078
 1MB  C2   C  CR16  0  -0.546   4.6652   1.7037   1.0020
 1MB  C3   C  CR6   0   0.541   4.5793   2.8361   0.2146
 1MB  C4   C  CR16  0  -0.411   4.2113   2.7855  -1.1153
 1MB  C5   C  CR16  0  -0.276   3.9100   1.5483  -1.6633
 1MB  C6   C  CR6   0  -0.097   3.9724   0.3763  -0.9173
 1MB  C7   C  CH2   0  -0.418   3.6684  -0.9573  -1.5455
 1MB  N8   N  N     0  -0.484   2.3247  -3.6227   0.5590
 1MB  C9   C  CR16  0   0.162   3.0629  -2.8542  -0.1669
 1MB  N10  N  NR6   0  -0.524   2.6782  -1.7395  -0.8111
 1MB  C11  C  CR66  0   0.440   1.3522  -1.3475  -0.7317
 1MB  C12  C  CR66  0  -0.165   0.4872  -2.1224   0.0481
 1MB  C13  C  CR16  0  -0.347  -0.8566  -1.7645   0.1579
 1MB  C14  C  CR6   0   0.379  -1.3211  -0.6574  -0.5078
 1MB  C15  C  CR16  0  -0.287  -0.4688   0.1116  -1.2947
 1MB  C16  C  CR16  0  -0.307   0.8606  -0.2294  -1.4118
 1MB  C17  C  CR6   0   0.460   0.9977  -3.3155   0.7410
 1MB  O18  O  O     0  -0.450   0.2848  -4.0125   1.4436
 1MB  F19  F  F     0  -0.302  -6.6148   0.7444  -0.4131
 1MB  O20  O  O2    0  -0.519  -2.6585  -0.3368  -0.4571
 1MB  C21  C  CR6   0   0.540  -3.0869   0.5189   0.4879
 1MB  N22  N  N     0  -0.440  -2.2314   0.9872   1.3599
 1MB  C23  C  CR16  0  -0.039  -2.6745   1.8246   2.2951
 1MB  C24  C  CR16  0  -0.337  -3.9926   2.2221   2.3883
 1MB  C25  C  CR16  0  -0.157  -4.8925   1.7233   1.4547
 1MB  C26  C  CR6   0  -0.374  -4.4481   0.8533   0.4761
 1MB  C27  C  CT    0   1.080  -5.3685   0.2837  -0.5555
 1MB  F28  F  F     0  -0.305   4.8667   4.0186   0.7690
 1MB  F29  F  F     0  -0.310  -5.4374  -1.0517  -0.4856
 1MB  F30  F  F     0  -0.309  -4.9815   0.5899  -1.7998
 1MB  F31  F  F     0  -0.302   4.4664  -0.6144   1.1521
 1MB  H1   H  HCR6  0   0.309   4.9626   1.7573   2.0411
 1MB  H2   H  HCR6  0   0.291   4.1529   3.6864  -1.7102
 1MB  H3   H  HCR6  0   0.288   3.6187   1.4930  -2.7049
 1MB  H4   H  HCH2  0   0.307   3.3240  -0.8144  -2.5706
 1MB  H5   H  HCH2  0   0.316   4.5706  -1.5654  -1.6082
 1MB  H6   H  HCR6  0   0.301   4.1078  -3.1144  -0.2940
 1MB  H7   H  HCR6  0   0.284  -1.5228  -2.3649   0.7634
 1MB  H8   H  HCR6  0   0.292  -0.8486   0.9753  -1.8245
 1MB  H9   H  HCR6  0   0.294   1.4979   0.3772  -2.0361
 1MB  H10  H  HCR6  0   0.283  -1.9360   2.1884   2.9991
 1MB  H11  H  HCR6  0   0.283  -4.3126   2.9005   3.1652
 1MB  H12  H  HCR6  0   0.293  -5.9309   2.0204   1.5017

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
 1MB  F28  C3   single    1.337  0.020  1.337
 1MB  F29  C27  single    1.339  0.020  1.339
 1MB  F19  C27  single    1.336  0.020  1.336
 1MB  F30  C27  single    1.339  0.020  1.339
 1MB  C27  C26  single    1.495  0.020  1.495
 1MB  C3   C2   aromatic  1.382  0.020  1.382
 1MB  C3   C4   aromatic  1.381  0.020  1.381
 1MB  C2   C1   aromatic  1.380  0.020  1.380
 1MB  C4   C5   aromatic  1.386  0.020  1.386
 1MB  C26  C25  aromatic  1.383  0.020  1.383
 1MB  C26  C21  aromatic  1.402  0.020  1.402
 1MB  O20  C14  single    1.376  0.020  1.376
 1MB  O20  C21  single    1.345  0.020  1.345
 1MB  C1   F31  single    1.340  0.020  1.340
 1MB  C1   C6   aromatic  1.387  0.020  1.387
 1MB  C25  C24  aromatic  1.389  0.020  1.389
 1MB  C5   C6   aromatic  1.391  0.020  1.391
 1MB  C14  C13  aromatic  1.373  0.020  1.373
 1MB  C14  C15  aromatic  1.392  0.020  1.392
 1MB  C21  N22  aromatic  1.308  0.020  1.308
 1MB  C13  C12  aromatic  1.395  0.020  1.395
 1MB  C15  C16  aromatic  1.377  0.020  1.377
 1MB  C6   C7   single    1.505  0.020  1.505
 1MB  C12  C17  single    1.471  0.020  1.471
 1MB  C12  C11  aromatic  1.399  0.020  1.399
 1MB  O18  C17  double    1.220  0.020  1.220
 1MB  C16  C11  aromatic  1.398  0.020  1.398
 1MB  C17  N8   single    1.374  0.020  1.374
 1MB  C24  C23  aromatic  1.380  0.020  1.380
 1MB  C11  N10  single    1.385  0.020  1.385
 1MB  N22  C23  aromatic  1.331  0.020  1.331
 1MB  N8   C9   double    1.289  0.020  1.289
 1MB  N10  C7   single    1.460  0.020  1.460
 1MB  N10  C9   single    1.344  0.020  1.344
 1MB  C2   H1   single    0.930  0.020  1.080
 1MB  C4   H2   single    0.930  0.020  1.080
 1MB  C5   H3   single    0.930  0.020  1.080
 1MB  C7   H4   single    0.970  0.020  1.090
 1MB  C7   H5   single    0.970  0.020  1.090
 1MB  C9   H6   single    0.930  0.020  1.080
 1MB  C13  H7   single    0.930  0.020  1.080
 1MB  C15  H8   single    0.930  0.020  1.080
 1MB  C16  H9   single    0.930  0.020  1.080
 1MB  C23  H10  single    0.930  0.020  1.080
 1MB  C24  H11  single    0.930  0.020  1.080
 1MB  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
 1MB  F31  C1   C6   118.77  3.000
 1MB  C6   C1   C2   123.22  3.000
 1MB  F31  C1   C2   118.01  3.000
 1MB  H1   C2   C3   121.57  3.000
 1MB  H1   C2   C1   121.11  3.000
 1MB  C3   C2   C1   117.32  3.000
 1MB  F28  C3   C4   119.27  3.000
 1MB  C4   C3   C2   122.36  3.000
 1MB  F28  C3   C2   118.36  3.000
 1MB  H2   C4   C5   120.96  3.000
 1MB  H2   C4   C3   120.92  3.000
 1MB  C5   C4   C3   118.12  3.000
 1MB  H3   C5   C6   119.01  3.000
 1MB  H3   C5   C4   118.96  3.000
 1MB  C6   C5   C4   122.03  3.000
 1MB  C7   C6   C5   120.92  3.000
 1MB  C7   C6   C1   122.12  3.000
 1MB  C5   C6   C1   116.94  3.000
 1MB  H5   C7   H4   106.29  3.000
 1MB  H5   C7   N10  106.94  3.000
 1MB  H4   C7   N10  109.19  3.000
 1MB  H5   C7   C6   110.56  3.000
 1MB  H4   C7   C6   109.87  3.000
 1MB  N10  C7   C6   113.68  3.000
 1MB  C17  N8   C9   119.61  3.000
 1MB  H6   C9   N10  114.76  3.000
 1MB  H6   C9   N8   118.34  3.000
 1MB  N10  C9   N8   126.90  3.000
 1MB  C11  N10  C9   118.78  3.000
 1MB  C9   N10  C7   119.43  3.000
 1MB  C11  N10  C7   121.77  3.000
 1MB  C16  C11  C12  119.79  3.000
 1MB  C16  C11  N10  122.36  3.000
 1MB  C12  C11  N10  117.84  3.000
 1MB  C17  C12  C13  120.35  3.000
 1MB  C17  C12  C11  119.83  3.000
 1MB  C13  C12  C11  119.83  3.000
 1MB  H7   C13  C14  120.70  3.000
 1MB  H7   C13  C12  119.65  3.000
 1MB  C14  C13  C12  119.65  3.000
 1MB  O20  C14  C15  119.16  3.000
 1MB  C15  C14  C13  120.83  3.000
 1MB  O20  C14  C13  119.92  3.000
 1MB  H8   C15  C16  119.65  3.000
 1MB  H8   C15  C14  120.19  3.000
 1MB  C16  C15  C14  120.16  3.000
 1MB  H9   C16  C15  118.70  3.000
 1MB  H9   C16  C11  121.57  3.000
 1MB  C15  C16  C11  119.74  3.000
 1MB  O18  C17  C12  122.14  3.000
 1MB  O18  C17  N8   120.86  3.000
 1MB  C12  C17  N8   117.00  3.000
 1MB  C21  O20  C14  118.92  3.000
 1MB  C26  C21  N22  123.72  3.000
 1MB  N22  C21  O20  119.20  3.000
 1MB  C26  C21  O20  117.08  3.000
 1MB  C23  N22  C21  118.41  3.000
 1MB  H10  C23  C24  120.70  3.000
 1MB  H10  C23  N22  116.16  3.000
 1MB  C24  C23  N22  123.13  3.000
 1MB  H11  C24  C25  121.13  3.000
 1MB  H11  C24  C23  120.84  3.000
 1MB  C25  C24  C23  118.03  3.000
 1MB  H12  C25  C26  120.82  3.000
 1MB  H12  C25  C24  119.62  3.000
 1MB  C26  C25  C24  119.55  3.000
 1MB  C27  C26  C25  122.01  3.000
 1MB  C25  C26  C21  117.15  3.000
 1MB  C27  C26  C21  120.84  3.000
 1MB  F30  C27  F29  106.95  3.000
 1MB  F30  C27  C26  112.10  3.000
 1MB  F29  C27  C26  112.06  3.000
 1MB  C26  C27  F19  111.67  3.000
 1MB  F30  C27  F19  106.85  3.000
 1MB  F29  C27  F19  106.87  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
 1MB  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 1MB  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 1MB  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 1MB  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 1MB  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 1MB  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 1MB  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 1MB  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 1MB  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 1MB  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 1MB  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 1MB  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 1MB  CONST_13  C24  C25  C26  C21    0.00   0.0  0
 1MB  CONST_14  C24  C23  N22  C21    0.00   0.0  0
 1MB  CONST_15  C25  C26  C21  N22    0.00   0.0  0
 1MB  CONST_16  C25  C24  C23  N22    0.00   0.0  0
 1MB  CONST_17  C26  C25  C24  C23    0.00   0.0  0
 1MB  CONST_18  C26  C21  N22  C23    0.00   0.0  0
 1MB  CONST_19  C11  N10  C9   N8     0.00   0.0  0
 1MB  CONST_20  C17  N8   C9   N10    0.00   0.0  0
 1MB  CONST_21  F28  C3   C2   C1   180.00   0.0  0
 1MB  CONST_22  C7   C6   C1   C2   180.00   0.0  0
 1MB  CONST_23  F31  C1   C2   C3   180.00   0.0  0
 1MB  CONST_24  C7   C6   C5   C4   180.00   0.0  0
 1MB  CONST_25  F28  C3   C4   C5   180.00   0.0  0
 1MB  CONST_26  F31  C1   C6   C5   180.00   0.0  0
 1MB  CONST_27  O20  C14  C13  C12  180.00   0.0  0
 1MB  CONST_28  O20  C14  C15  C16  180.00   0.0  0
 1MB  CONST_29  C25  C26  C21  O20  180.00   0.0  0
 1MB  CONST_30  C23  N22  C21  O20  180.00   0.0  0
 1MB  CONST_31  C27  C26  C21  N22  180.00   0.0  0
 1MB  CONST_32  C27  C26  C25  C24  180.00   0.0  0
 1MB  CONST_33  N8   C9   N10  C7   180.00   0.0  0
 1MB  CONST_34  H3   C5   C6   C1   180.00   0.0  0
 1MB  CONST_35  H2   C4   C3   C2   180.00   0.0  0
 1MB  CONST_36  H1   C2   C3   C4   180.00   0.0  0
 1MB  CONST_37  H9   C16  C11  N10    0.00   0.0  0
 1MB  CONST_38  H7   C13  C12  C11  180.00   0.0  0
 1MB  CONST_39  H8   C15  C16  C11  180.00   0.0  0
 1MB  CONST_40  H12  C25  C26  C21  180.00   0.0  0
 1MB  CONST_41  H10  C23  N22  C21  180.00   0.0  0
 1MB  CONST_42  H11  C24  C23  N22  180.00   0.0  0
 1MB  CONST_43  H6   C9   N10  C11  180.00   0.0  0
 1MB  Var_01    N10  C7   C6   C1    53.96  30.0  2
 1MB  Var_02    C11  N10  C7   C6    67.91  30.0  2
 1MB  Var_03    C26  C21  O20  C14  177.90  30.0  2
 1MB  Var_04    C25  C26  C27  F19    1.37  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
 1MB  plan-1  C1   0.020
 1MB  plan-1  C2   0.020
 1MB  plan-1  C3   0.020
 1MB  plan-1  C4   0.020
 1MB  plan-1  C5   0.020
 1MB  plan-1  C6   0.020
 1MB  plan-1  C7   0.020
 1MB  plan-1  F28  0.020
 1MB  plan-1  F31  0.020
 1MB  plan-1  H1   0.020
 1MB  plan-1  H2   0.020
 1MB  plan-1  H3   0.020
 1MB  plan-2  O20  0.020
 1MB  plan-2  C21  0.020
 1MB  plan-2  N22  0.020
 1MB  plan-2  C23  0.020
 1MB  plan-2  C24  0.020
 1MB  plan-2  C25  0.020
 1MB  plan-2  C26  0.020
 1MB  plan-2  C27  0.020
 1MB  plan-2  H10  0.020
 1MB  plan-2  H11  0.020
 1MB  plan-2  H12  0.020
 1MB  plan-3  C7   0.020
 1MB  plan-3  N8   0.020
 1MB  plan-3  C9   0.020
 1MB  plan-3  N10  0.020
 1MB  plan-3  C11  0.020
 1MB  plan-3  C12  0.020
 1MB  plan-3  C13  0.020
 1MB  plan-3  C14  0.020
 1MB  plan-3  C15  0.020
 1MB  plan-3  C16  0.020
 1MB  plan-3  C17  0.020
 1MB  plan-3  O18  0.020
 1MB  plan-3  O20  0.020
 1MB  plan-3  H6   0.020
 1MB  plan-3  H7   0.020
 1MB  plan-3  H8   0.020
 1MB  plan-3  H9   0.020

