# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 17:27:55 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Nc1nc(nc2ccccc12)c3ccccc3)c4occc4
#
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
 74U  74U  N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine  ligand  38  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_74U
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
 74U  C5   C  CR6   0   0.371   1.4439  -0.0880   0.0198
 74U  C7   C  CR66  0   0.255   1.1107  -2.3257  -0.1553
 74U  C8   C  CR16  0  -0.318   1.5731  -3.6011  -0.5403
 74U  C10  C  CR16  0  -0.258  -0.4767  -4.5961   0.2493
 74U  C13  C  CR6   0  -0.014   2.2957   1.1045  -0.1996
 74U  C15  C  CR16  0  -0.241   4.4057   2.0797  -0.8558
 74U  C17  C  CR16  0  -0.241   2.5908   3.5016  -0.1831
 74U  C20  C  CR15  0  -0.380  -4.3187   1.7344   0.6115
 74U  C21  C  CR15  0  -0.336  -4.5213   2.2860  -0.6915
 74U  C22  C  CR15  0  -0.008  -3.3370   2.1623  -1.3327
 74U  C1   C  CH2   0  -0.409  -2.2245   0.6770   1.7285
 74U  C3   C  CR6   0   0.553  -0.5594  -0.8748   0.7956
 74U  N4   N  N     0  -0.500   0.2504   0.1411   0.5889
 74U  N6   N  N     0  -0.490   1.9092  -1.2481  -0.3622
 74U  C9   C  CR16  0  -0.247   0.7933  -4.7113  -0.3397
 74U  C11  C  CR16  0  -0.304  -0.9482  -3.3638   0.6295
 74U  C12  C  CR66  0  -0.021  -0.1658  -2.2131   0.4324
 74U  C14  C  CR16  0  -0.286   3.6102   0.9641  -0.6465
 74U  C16  C  CR16  0  -0.257   3.8988   3.3531  -0.6255
 74U  C18  C  CR16  0  -0.286   1.7946   2.3859   0.0310
 74U  C19  C  CR5   0   0.361  -3.0266   1.3268   0.6567
 74U  O23  O  O     0  -0.399  -2.4240   1.5858  -0.5233
 74U  H1   H  HCR6  0   0.261   2.5532  -3.6796  -0.9929
 74U  H2   H  HCR6  0   0.267  -1.0817  -5.4788   0.4051
 74U  H3   H  HCR6  0   0.257   5.4247   1.9549  -1.1988
 74U  H4   H  HCR6  0   0.257   2.1877   4.4899  -0.0044
 74U  H6   H  HCR5  0   0.263  -5.4273   2.7111  -1.0914
 74U  H7   H  HCR5  0   0.277  -3.0059   2.4273  -2.3238
 74U  H8   H  HCH2  0   0.289  -2.8567   0.5802   2.6104
 74U  H9   H  HCH2  0   0.280  -1.3706   1.2933   2.0096
 74U  H11  H  HCR6  0   0.267   1.1589  -5.6863  -0.6342
 74U  H12  H  HCR6  0   0.255  -1.9290  -3.3032   1.0843
 74U  H13  H  HCR6  0   0.252   4.0073  -0.0251  -0.8296
 74U  H14  H  HCR6  0   0.259   4.5192   4.2243  -0.7911
 74U  H15  H  HCR6  0   0.261   0.7743   2.5047   0.3698
 74U  N2   N  NH1   0  -0.665  -1.7466  -0.6408   1.3702
 74U  H5   H  HCR5  0   0.262  -5.0419   1.6504   1.4067
 74U  H10  H  HNH1  0   0.413  -2.4079  -1.3941   1.4509

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
 74U  C9   C8   aromatic  1.371  0.020  1.371
 74U  C9   C10  aromatic  1.405  0.020  1.405
 74U  C8   C7   aromatic  1.410  0.020  1.410
 74U  C10  C11  aromatic  1.373  0.020  1.373
 74U  C11  C12  aromatic  1.405  0.020  1.405
 74U  C7   N6   aromatic  1.357  0.020  1.357
 74U  C7   C12  aromatic  1.410  0.020  1.410
 74U  N6   C5   aromatic  1.307  0.020  1.307
 74U  C12  C3   aromatic  1.441  0.020  1.441
 74U  C5   N4   aromatic  1.342  0.020  1.342
 74U  C5   C13  single    1.482  0.020  1.482
 74U  C3   N4   aromatic  1.315  0.020  1.315
 74U  C3   N2   single    1.340  0.020  1.340
 74U  C13  C14  aromatic  1.396  0.020  1.396
 74U  C13  C18  aromatic  1.395  0.020  1.395
 74U  N2   C1   single    1.447  0.020  1.447
 74U  C14  C15  aromatic  1.386  0.020  1.386
 74U  C18  C17  aromatic  1.387  0.020  1.387
 74U  C15  C16  aromatic  1.390  0.020  1.390
 74U  C17  C16  aromatic  1.389  0.020  1.389
 74U  C1   C19  single    1.488  0.020  1.488
 74U  O23  C19  aromatic  1.350  0.020  1.350
 74U  O23  C22  aromatic  1.349  0.020  1.349
 74U  C19  C20  aromatic  1.356  0.020  1.356
 74U  C22  C21  aromatic  1.353  0.020  1.353
 74U  C20  C21  aromatic  1.429  0.020  1.429
 74U  C8   H1   single    0.930  0.020  1.080
 74U  C10  H2   single    0.930  0.020  1.080
 74U  C15  H3   single    0.930  0.020  1.080
 74U  C17  H4   single    0.930  0.020  1.080
 74U  C20  H5   single    0.930  0.020  1.080
 74U  C21  H6   single    0.930  0.020  1.080
 74U  C22  H7   single    0.930  0.020  1.080
 74U  C1   H8   single    0.970  0.020  1.090
 74U  C1   H9   single    0.970  0.020  1.090
 74U  N2   H10  single    0.860  0.020  1.020
 74U  C9   H11  single    0.930  0.020  1.080
 74U  C11  H12  single    0.930  0.020  1.080
 74U  C14  H13  single    0.930  0.020  1.080
 74U  C16  H14  single    0.930  0.020  1.080
 74U  C18  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
 74U  N6   C5   N4   126.31  3.000
 74U  N4   C5   C13  115.89  3.000
 74U  N6   C5   C13  117.80  3.000
 74U  C12  C7   N6   122.20  3.000
 74U  C12  C7   C8   118.88  3.000
 74U  N6   C7   C8   118.92  3.000
 74U  H1   C8   C9   121.15  3.000
 74U  H1   C8   C7   118.47  3.000
 74U  C9   C8   C7   120.39  3.000
 74U  H2   C10  C11  120.04  3.000
 74U  H2   C10  C9   119.95  3.000
 74U  C11  C10  C9   120.01  3.000
 74U  C18  C13  C14  118.92  3.000
 74U  C18  C13  C5   120.55  3.000
 74U  C14  C13  C5   120.53  3.000
 74U  H3   C15  C16  120.10  3.000
 74U  H3   C15  C14  119.70  3.000
 74U  C16  C15  C14  120.20  3.000
 74U  H4   C17  C18  119.68  3.000
 74U  H4   C17  C16  120.07  3.000
 74U  C18  C17  C16  120.25  3.000
 74U  H5   C20  C19  126.25  3.000
 74U  H5   C20  C21  127.40  3.000
 74U  C19  C20  C21  106.35  3.000
 74U  H6   C21  C22  126.61  3.000
 74U  H6   C21  C20  127.56  3.000
 74U  C22  C21  C20  105.83  3.000
 74U  H7   C22  O23  116.66  3.000
 74U  H7   C22  C21  133.03  3.000
 74U  O23  C22  C21  110.31  3.000
 74U  H9   C1   H8   107.22  3.000
 74U  H9   C1   C19  111.17  3.000
 74U  H8   C1   C19  108.00  3.000
 74U  H9   C1   N2   108.67  3.000
 74U  H8   C1   N2   108.13  3.000
 74U  C19  C1   N2   113.42  3.000
 74U  C12  C3   N4   120.62  3.000
 74U  N4   C3   N2   118.56  3.000
 74U  C12  C3   N2   120.81  3.000
 74U  C3   N4   C5   118.83  3.000
 74U  C7   N6   C5   116.79  3.000
 74U  H11  C9   C10  119.57  3.000
 74U  H11  C9   C8   119.84  3.000
 74U  C10  C9   C8   120.60  3.000
 74U  H12  C11  C12  121.16  3.000
 74U  H12  C11  C10  118.52  3.000
 74U  C12  C11  C10  120.32  3.000
 74U  C11  C12  C3   124.95  3.000
 74U  C3   C12  C7   115.24  3.000
 74U  C11  C12  C7   119.81  3.000
 74U  H13  C14  C15  119.99  3.000
 74U  H13  C14  C13  119.48  3.000
 74U  C15  C14  C13  120.53  3.000
 74U  H14  C16  C17  120.17  3.000
 74U  H14  C16  C15  120.21  3.000
 74U  C17  C16  C15  119.63  3.000
 74U  H15  C18  C17  120.10  3.000
 74U  H15  C18  C13  119.43  3.000
 74U  C17  C18  C13  120.47  3.000
 74U  O23  C19  C1   118.21  3.000
 74U  O23  C19  C20  109.79  3.000
 74U  C1   C19  C20  132.00  3.000
 74U  C19  O23  C22  107.72  3.000
 74U  H10  N2   C3   119.10  3.000
 74U  H10  N2   C1   116.44  3.000
 74U  C3   N2   C1   123.92  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
 74U  CONST_01  C8   C7   N6   C5   180.00   0.0  0
 74U  CONST_02  C12  C7   N6   C5     0.00   0.0  0
 74U  CONST_03  C12  C3   N4   C5     0.00   0.0  0
 74U  CONST_04  C15  C14  C13  C5   180.00   0.0  0
 74U  CONST_05  C17  C18  C13  C5   180.00   0.0  0
 74U  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 74U  CONST_07  N4   C5   N6   C7     0.00   0.0  0
 74U  CONST_08  C13  C5   N6   C7   180.00   0.0  0
 74U  CONST_09  C10  C11  C12  C7     0.00   0.0  0
 74U  CONST_10  N4   C3   C12  C7     0.00   0.0  0
 74U  CONST_11  C11  C10  C9   C8     0.00   0.0  0
 74U  CONST_12  C11  C12  C7   C8     0.00   0.0  0
 74U  CONST_13  C3   C12  C7   C8   180.00   0.0  0
 74U  CONST_14  C3   C12  C11  C10  180.00   0.0  0
 74U  CONST_15  C3   N4   C5   C13  180.00   0.0  0
 74U  CONST_16  C16  C15  C14  C13    0.00   0.0  0
 74U  CONST_17  C16  C17  C18  C13    0.00   0.0  0
 74U  CONST_18  C18  C13  C14  C15    0.00   0.0  0
 74U  CONST_19  C18  C17  C16  C15    0.00   0.0  0
 74U  CONST_20  C14  C13  C18  C17    0.00   0.0  0
 74U  CONST_21  C14  C15  C16  C17    0.00   0.0  0
 74U  CONST_22  C22  O23  C19  C20    0.00   0.0  0
 74U  CONST_23  O23  C22  C21  C20    0.00   0.0  0
 74U  CONST_24  C19  O23  C22  C21    0.00   0.0  0
 74U  CONST_25  O23  C19  C20  C21    0.00   0.0  0
 74U  CONST_26  C19  C20  C21  C22    0.00   0.0  0
 74U  CONST_27  N6   C7   C12  C3     0.00   0.0  0
 74U  CONST_28  N6   C5   N4   C3     0.00   0.0  0
 74U  CONST_29  C14  C13  C5   N4   180.00   0.0  0
 74U  CONST_30  C18  C13  C5   N4     0.00   0.0  0
 74U  CONST_31  C11  C12  C3   N4   180.00   0.0  0
 74U  CONST_32  C9   C8   C7   N6   180.00   0.0  0
 74U  CONST_33  C11  C12  C7   N6   180.00   0.0  0
 74U  CONST_34  C14  C13  C5   N6     0.00   0.0  0
 74U  CONST_35  C18  C13  C5   N6   180.00   0.0  0
 74U  CONST_36  C12  C7   C8   C9     0.00   0.0  0
 74U  CONST_37  C12  C11  C10  C9     0.00   0.0  0
 74U  CONST_38  N2   C3   N4   C5   180.00   0.0  0
 74U  CONST_39  N2   C3   C12  C7   180.00   0.0  0
 74U  CONST_40  C1   C19  C20  C21  180.00   0.0  0
 74U  CONST_41  C1   C19  O23  C22  180.00   0.0  0
 74U  CONST_42  C11  C12  C3   N2     0.00   0.0  0
 74U  CONST_43  H13  C14  C13  C5     0.00   0.0  0
 74U  CONST_44  H15  C18  C13  C5     0.00   0.0  0
 74U  CONST_45  H11  C9   C8   C7   180.00   0.0  0
 74U  CONST_46  H12  C11  C12  C7   180.00   0.0  0
 74U  CONST_47  H2   C10  C9   C8   180.00   0.0  0
 74U  CONST_48  H1   C8   C9   C10  180.00   0.0  0
 74U  CONST_49  H3   C15  C14  C13  180.00   0.0  0
 74U  CONST_50  H4   C17  C18  C13  180.00   0.0  0
 74U  CONST_51  H7   C22  C21  C20  180.00   0.0  0
 74U  CONST_52  H5   C20  C21  C22  180.00   0.0  0
 74U  CONST_53  H14  C16  C15  C14  180.00   0.0  0
 74U  CONST_54  H6   C21  C20  C19  180.00   0.0  0
 74U  CONST_55  C12  C3   N2   C1   180.00   0.0  0
 74U  CONST_56  N4   C3   N2   C1     0.00   0.0  0
 74U  CONST_57  H10  N2   C3   N4   180.00   0.0  0
 74U  Var_01    N2   C1   C19  C20  117.46  30.0  2
 74U  Var_02    C19  C1   N2   C3    91.75  30.0  3

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
 74U  plan-1  C20  0.020
 74U  plan-1  C21  0.020
 74U  plan-1  C22  0.020
 74U  plan-1  C1   0.020
 74U  plan-1  C19  0.020
 74U  plan-1  O23  0.020
 74U  plan-1  H6   0.020
 74U  plan-1  H7   0.020
 74U  plan-1  H5   0.020
 74U  plan-2  C5   0.020
 74U  plan-2  C13  0.020
 74U  plan-2  C15  0.020
 74U  plan-2  C17  0.020
 74U  plan-2  C14  0.020
 74U  plan-2  C16  0.020
 74U  plan-2  C18  0.020
 74U  plan-2  H3   0.020
 74U  plan-2  H4   0.020
 74U  plan-2  H13  0.020
 74U  plan-2  H14  0.020
 74U  plan-2  H15  0.020
 74U  plan-3  C5   0.020
 74U  plan-3  C7   0.020
 74U  plan-3  C8   0.020
 74U  plan-3  C10  0.020
 74U  plan-3  C13  0.020
 74U  plan-3  C3   0.020
 74U  plan-3  N4   0.020
 74U  plan-3  N6   0.020
 74U  plan-3  C9   0.020
 74U  plan-3  C11  0.020
 74U  plan-3  C12  0.020
 74U  plan-3  H1   0.020
 74U  plan-3  H2   0.020
 74U  plan-3  H11  0.020
 74U  plan-3  H12  0.020
 74U  plan-3  N2   0.020
 74U  plan-4  C1   0.020
 74U  plan-4  C3   0.020
 74U  plan-4  N2   0.020
 74U  plan-4  H10  0.020

