# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 21:22:45 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-yl)quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2N=C(n3cncn3)N(C(=O)c2c1)c4ccc(Cl)cc4Cl
#
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
 FQC  FQC  3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-yl)quinazolin-4-one  ligand  33  25  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FQC
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
 FQC  C1   C   CR66  0  -0.061   2.6223   0.6231  -0.0806
 FQC  C2   C   CR66  0   0.257   2.8836  -0.7503  -0.1134
 FQC  C3   C   CR16  0  -0.289   4.2102  -1.1943  -0.1431
 FQC  C4   C   CR16  0  -0.391   5.2441  -0.2853  -0.1387
 FQC  C5   C   CR6   0   0.551   4.9519   1.0757  -0.1018
 FQC  C6   C   CR16  0  -0.446   3.6654   1.5501  -0.0740
 FQC  F7   F   F     0  -0.305   5.9683   1.9453  -0.0944
 FQC  C8   C   CR6   0   0.581   1.2410   1.0865  -0.0820
 FQC  N9   N   NR6   0  -0.673   0.2893   0.0593  -0.1150
 FQC  C10  C   CR6   0   0.720   0.6721  -1.2574  -0.0920
 FQC  N11  N   N     0  -0.454   1.8707  -1.6796  -0.0913
 FQC  N12  N   NR5   0  -0.394  -0.3502  -2.2141  -0.0973
 FQC  N13  N   N     0  -0.238  -1.4072  -2.1546   0.7297
 FQC  C14  C   CR15  0   0.028  -2.0451  -3.2586   0.4526
 FQC  N15  N   N     0  -0.444  -1.4609  -4.0272  -0.5008
 FQC  C16  C   CR15  0   0.133  -0.3926  -3.3518  -0.8205
 FQC  O17  O   O     0  -0.415   0.8911   2.2440  -0.0851
 FQC  C18  C   CR6   0   0.354  -1.0695   0.4547  -0.2775
 FQC  C19  C   CR6   0  -0.030  -1.8059   0.9029   0.8109
 FQC  C20  C   CR16  0  -0.188  -3.1190   1.3066   0.6545
 FQC  C21  C   CR6   0  -0.036  -3.6851   1.2516  -0.6108
 FQC  C22  C   CR16  0  -0.213  -2.9670   0.8084  -1.7090
 FQC  C23  C   CR16  0  -0.258  -1.6496   0.4174  -1.5323
 FQC  CL1  CL  CL    0  -0.084  -1.0903   0.9252   2.3717
 FQC  CL2  CL  CL    0  -0.100  -5.3259   1.7486  -0.8119
 FQC  H1   H   HCR6  0   0.289   4.4103  -2.2566  -0.1669
 FQC  H2   H   HCR6  0   0.299   6.2736  -0.6175  -0.1615
 FQC  H3   H   HCR6  0   0.296   3.4662   2.6131  -0.0494
 FQC  H4   H   HCR5  0   0.290  -2.9613  -3.5282   0.9544
 FQC  H5   H   HCR5  0   0.322   0.3546  -3.6133  -1.5530
 FQC  H6   H   HCR6  0   0.309  -3.6907   1.6520   1.5043
 FQC  H7   H   HCR6  0   0.296  -3.4181   0.7738  -2.6903
 FQC  H8   H   HCR6  0   0.293  -1.0711   0.0793  -2.3820

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
 FQC  CL2  C21  single    1.726  0.020  1.726
 FQC  C21  C20  aromatic  1.387  0.020  1.387
 FQC  C21  C22  aromatic  1.385  0.020  1.385
 FQC  C20  C19  aromatic  1.383  0.020  1.383
 FQC  C22  C23  aromatic  1.385  0.020  1.385
 FQC  CL1  C19  single    1.717  0.020  1.717
 FQC  C19  C18  aromatic  1.388  0.020  1.388
 FQC  O17  C8   double    1.209  0.020  1.209
 FQC  C23  C18  aromatic  1.383  0.020  1.383
 FQC  C18  N9   single    1.424  0.020  1.424
 FQC  C8   N9   single    1.401  0.020  1.401
 FQC  C8   C1   single    1.457  0.020  1.457
 FQC  N9   C10  single    1.371  0.020  1.371
 FQC  C6   C1   aromatic  1.395  0.020  1.395
 FQC  C6   C5   aromatic  1.371  0.020  1.371
 FQC  C1   C2   aromatic  1.398  0.020  1.398
 FQC  F7   C5   single    1.338  0.020  1.338
 FQC  C5   C4   aromatic  1.392  0.020  1.392
 FQC  N13  N12  aromatic  1.343  0.020  1.343
 FQC  N13  C14  aromatic  1.305  0.020  1.305
 FQC  C10  N12  single    1.400  0.020  1.400
 FQC  C10  N11  double    1.271  0.020  1.271
 FQC  N12  C16  aromatic  1.349  0.020  1.349
 FQC  C2   N11  single    1.375  0.020  1.375
 FQC  C2   C3   aromatic  1.399  0.020  1.399
 FQC  C14  N15  aromatic  1.357  0.020  1.357
 FQC  C4   C3   aromatic  1.377  0.020  1.377
 FQC  C16  N15  aromatic  1.304  0.020  1.304
 FQC  C3   H1   single    0.930  0.020  1.080
 FQC  C4   H2   single    0.930  0.020  1.080
 FQC  C6   H3   single    0.930  0.020  1.080
 FQC  C14  H4   single    0.930  0.020  1.080
 FQC  C16  H5   single    0.930  0.020  1.080
 FQC  C20  H6   single    0.930  0.020  1.080
 FQC  C22  H7   single    0.930  0.020  1.080
 FQC  C23  H8   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
 FQC  C8   C1   C6   119.83  3.000
 FQC  C6   C1   C2   120.85  3.000
 FQC  C8   C1   C2   119.30  3.000
 FQC  N11  C2   C3   118.97  3.000
 FQC  C3   C2   C1   119.29  3.000
 FQC  N11  C2   C1   121.72  3.000
 FQC  H1   C3   C4   120.65  3.000
 FQC  H1   C3   C2   119.18  3.000
 FQC  C4   C3   C2   120.16  3.000
 FQC  H2   C4   C5   120.02  3.000
 FQC  H2   C4   C3   120.78  3.000
 FQC  C5   C4   C3   119.20  3.000
 FQC  F7   C5   C6   119.19  3.000
 FQC  F7   C5   C4   118.43  3.000
 FQC  C6   C5   C4   122.38  3.000
 FQC  H3   C6   C5   120.87  3.000
 FQC  H3   C6   C1   121.01  3.000
 FQC  C5   C6   C1   118.12  3.000
 FQC  O17  C8   N9   120.35  3.000
 FQC  N9   C8   C1   114.27  3.000
 FQC  O17  C8   C1   125.36  3.000
 FQC  C18  N9   C10  122.32  3.000
 FQC  C10  N9   C8   120.93  3.000
 FQC  C18  N9   C8   116.57  3.000
 FQC  N12  C10  N11  117.49  3.000
 FQC  N11  C10  N9   125.61  3.000
 FQC  N12  C10  N9   116.88  3.000
 FQC  C10  N11  C2   118.06  3.000
 FQC  C16  N12  N13  110.04  3.000
 FQC  C16  N12  C10  126.97  3.000
 FQC  N13  N12  C10  122.81  3.000
 FQC  C14  N13  N12  102.50  3.000
 FQC  H4   C14  N15  123.43  3.000
 FQC  H4   C14  N13  121.86  3.000
 FQC  N15  C14  N13  114.71  3.000
 FQC  C16  N15  C14  103.39  3.000
 FQC  H5   C16  N15  127.49  3.000
 FQC  H5   C16  N12  123.15  3.000
 FQC  N15  C16  N12  109.35  3.000
 FQC  C23  C18  C19  119.83  3.000
 FQC  C23  C18  N9   119.75  3.000
 FQC  C19  C18  N9   120.40  3.000
 FQC  CL1  C19  C20  119.66  3.000
 FQC  CL1  C19  C18  119.72  3.000
 FQC  C20  C19  C18  120.61  3.000
 FQC  H6   C20  C21  120.93  3.000
 FQC  H6   C20  C19  120.44  3.000
 FQC  C21  C20  C19  118.63  3.000
 FQC  CL2  C21  C22  119.51  3.000
 FQC  C22  C21  C20  121.62  3.000
 FQC  CL2  C21  C20  118.86  3.000
 FQC  H7   C22  C23  120.25  3.000
 FQC  H7   C22  C21  120.92  3.000
 FQC  C23  C22  C21  118.83  3.000
 FQC  H8   C23  C22  119.76  3.000
 FQC  H8   C23  C18  119.78  3.000
 FQC  C22  C23  C18  120.46  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
 FQC  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 FQC  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 FQC  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 FQC  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 FQC  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 FQC  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 FQC  CONST_07  N15  C14  N13  N12    0.00   0.0  0
 FQC  CONST_08  C14  N15  C16  N12    0.00   0.0  0
 FQC  CONST_09  N15  C16  N12  N13    0.00   0.0  0
 FQC  CONST_10  C16  N15  C14  N13    0.00   0.0  0
 FQC  CONST_11  C16  N12  N13  C14    0.00   0.0  0
 FQC  CONST_12  C21  C20  C19  C18    0.00   0.0  0
 FQC  CONST_13  C21  C22  C23  C18    0.00   0.0  0
 FQC  CONST_14  C22  C21  C20  C19    0.00   0.0  0
 FQC  CONST_15  C22  C23  C18  C19    0.00   0.0  0
 FQC  CONST_16  C23  C22  C21  C20    0.00   0.0  0
 FQC  CONST_17  C23  C18  C19  C20    0.00   0.0  0
 FQC  CONST_18  C20  C19  C18  N9   180.00   0.0  0
 FQC  CONST_19  C22  C23  C18  N9   180.00   0.0  0
 FQC  CONST_20  C14  N13  N12  C10  180.00   0.0  0
 FQC  CONST_21  N15  C16  N12  C10  180.00   0.0  0
 FQC  CONST_22  C18  N9   C8   C1   180.00   0.0  0
 FQC  CONST_23  C10  N9   C8   C1     0.00   0.0  0
 FQC  CONST_24  N9   C10  N11  C2     0.00   0.0  0
 FQC  CONST_25  N12  C10  N11  C2   180.00   0.0  0
 FQC  CONST_26  N12  C10  N9   C8   180.00   0.0  0
 FQC  CONST_27  N11  C10  N9   C8     0.00   0.0  0
 FQC  CONST_30  C18  N9   C10  N11  180.00   0.0  0
 FQC  CONST_33  C18  N9   C10  N12    0.00   0.0  0
 FQC  CONST_34  F7   C5   C6   C1   180.00   0.0  0
 FQC  CONST_35  F7   C5   C4   C3   180.00   0.0  0
 FQC  CONST_36  CL1  C19  C18  N9     0.00   0.0  0
 FQC  CONST_37  CL2  C21  C20  C19  180.00   0.0  0
 FQC  CONST_38  CL1  C19  C20  C21  180.00   0.0  0
 FQC  CONST_39  CL2  C21  C22  C23  180.00   0.0  0
 FQC  CONST_40  CL1  C19  C18  C23  180.00   0.0  0
 FQC  CONST_41  O17  C8   N9   C10  180.00   0.0  0
 FQC  CONST_42  C18  N9   C8   O17    0.00   0.0  0
 FQC  CONST_43  H1   C3   C2   C1   180.00   0.0  0
 FQC  CONST_44  H3   C6   C1   C2   180.00   0.0  0
 FQC  CONST_45  H2   C4   C3   C2   180.00   0.0  0
 FQC  CONST_46  H8   C23  C18  N9     0.00   0.0  0
 FQC  CONST_47  H5   C16  N12  C10    0.00   0.0  0
 FQC  CONST_48  H4   C14  N13  N12  180.00   0.0  0
 FQC  CONST_49  H6   C20  C19  C18  180.00   0.0  0
 FQC  CONST_50  H7   C22  C23  C18  180.00   0.0  0
 FQC  Var_01    C19  C18  N9   C8   -80.96  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
 FQC  plan-1  N9   0.020
 FQC  plan-1  C18  0.020
 FQC  plan-1  C19  0.020
 FQC  plan-1  C20  0.020
 FQC  plan-1  C21  0.020
 FQC  plan-1  C22  0.020
 FQC  plan-1  C23  0.020
 FQC  plan-1  CL1  0.020
 FQC  plan-1  CL2  0.020
 FQC  plan-1  H6   0.020
 FQC  plan-1  H7   0.020
 FQC  plan-1  H8   0.020
 FQC  plan-2  C1   0.020
 FQC  plan-2  C2   0.020
 FQC  plan-2  C3   0.020
 FQC  plan-2  C4   0.020
 FQC  plan-2  C5   0.020
 FQC  plan-2  C6   0.020
 FQC  plan-2  F7   0.020
 FQC  plan-2  C8   0.020
 FQC  plan-2  N9   0.020
 FQC  plan-2  C10  0.020
 FQC  plan-2  N11  0.020
 FQC  plan-2  N12  0.020
 FQC  plan-2  N13  0.020
 FQC  plan-2  C14  0.020
 FQC  plan-2  N15  0.020
 FQC  plan-2  C16  0.020
 FQC  plan-2  O17  0.020
 FQC  plan-2  C18  0.020
 FQC  plan-2  H1   0.020
 FQC  plan-2  H2   0.020
 FQC  plan-2  H3   0.020
 FQC  plan-2  H4   0.020
 FQC  plan-2  H5   0.020

