# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 23:35:48 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12
#
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
 PFQ  PFQ  2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol  ligand  42  25  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PFQ
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
 PFQ  C2    C  CR16  0   0.043  -3.4868   0.0191   2.0681
 PFQ  C10   C  CR5   0   0.373  -0.9399  -0.0048  -1.4495
 PFQ  C11   C  CR6   0  -0.007  -0.5785  -0.0205  -2.8597
 PFQ  C12   C  CR16  0  -0.294  -1.4063   0.5825  -3.8112
 PFQ  C13   C  CR16  0  -0.241  -1.0582   0.5680  -5.1530
 PFQ  C14   C  CR16  0  -0.260   0.1161  -0.0466  -5.5668
 PFQ  C15   C  CR16  0  -0.239   0.9390  -0.6556  -4.6277
 PFQ  C16   C  CR16  0  -0.303   0.5947  -0.6485  -3.2857
 PFQ  C19   C  CR16  0  -0.322   1.9141  -1.0080   0.5253
 PFQ  C20   C  CR16  0  -0.228   3.2926  -0.9733   0.6829
 PFQ  C21   C  CR16  0  -0.260   4.0290   0.0728   0.1445
 PFQ  C22   C  CR16  0  -0.239   3.3802   1.0877  -0.5482
 PFQ  N1    N  N     0  -0.450  -3.5963   0.0200   0.7483
 PFQ  C6    C  CR56  0   0.482  -2.4148   0.0081   0.1593
 PFQ  O6    O  O     0  -0.450  -2.2802   0.0147  -1.1714
 PFQ  C5    C  CR56  0  -0.104  -1.1728  -0.0097   0.7631
 PFQ  C4    C  CR6   0   0.470  -1.1905   0.0252   2.1772
 PFQ  N3    N  N     0  -0.479  -2.3774   0.0286   2.7951
 PFQ  C17   C  CR16  0  -0.285   2.0019   1.0603  -0.6971
 PFQ  C1    C  CR5   0   0.008  -0.2077  -0.0140  -0.3012
 PFQ  C18   C  CR6   0  -0.065   1.2554   0.0106  -0.1635
 PFQ  C23   C  CH2   0  -0.183   1.2679  -0.4401   4.8626
 PFQ  C8    C  CH2   0  -0.295  -0.0338   0.1374   4.3512
 PFQ  O24   O  OH1   0  -0.671   2.3370   0.2749   4.2803
 PFQ  H2    H  HCR6  0   0.258  -4.4167   0.0188   2.6265
 PFQ  H12   H  HCR6  0   0.259  -2.3204   1.0759  -3.5080
 PFQ  H13   H  HCR6  0   0.262  -1.7077   1.0423  -5.8771
 PFQ  H14   H  HCR6  0   0.261   0.3862  -0.0561  -6.6146
 PFQ  H15   H  HCR6  0   0.262   1.8494  -1.1488  -4.9419
 PFQ  H16   H  HCR6  0   0.263   1.2332  -1.1503  -2.5712
 PFQ  H19   H  HCR6  0   0.266   1.3470  -1.8361   0.9335
 PFQ  H20   H  HCR6  0   0.260   3.7898  -1.7686   1.2224
 PFQ  H21   H  HCR6  0   0.260   5.1040   0.0995   0.2661
 PFQ  H22   H  HCR6  0   0.261   3.9479   1.9079  -0.9678
 PFQ  H9    H  HNH1  0   0.410   0.8055   0.1726   2.4316
 PFQ  H17   H  HCR6  0   0.254   1.4978   1.8608  -1.2234
 PFQ  H231  H  HCH2  0   0.214   1.3124  -1.5049   4.6089
 PFQ  H232  H  HCH2  0   0.215   1.2728  -0.3638   5.9563
 PFQ  H8C1  H  HCH2  0   0.255  -0.8616  -0.4274   4.7767
 PFQ  H8C2  H  HCH2  0   0.240  -0.1479   1.1754   4.6828
 PFQ  H24   H  HOH1  0   0.460   3.1332  -0.2593   4.3409
 PFQ  N9    N  NH1   0  -0.662  -0.0742   0.0489   2.9091

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
 PFQ  C2   N1    aromatic  1.324  0.020  1.324
 PFQ  C2   N3    aromatic  1.326  0.020  1.326
 PFQ  C2   H2    single    0.930  0.020  1.080
 PFQ  C10  C11   single    1.456  0.020  1.456
 PFQ  C10  O6    aromatic  1.369  0.020  1.369
 PFQ  C10  C1    aromatic  1.362  0.020  1.362
 PFQ  C11  C12   aromatic  1.398  0.020  1.398
 PFQ  C11  C16   aromatic  1.397  0.020  1.397
 PFQ  C12  C13   aromatic  1.386  0.020  1.386
 PFQ  C12  H12   single    0.930  0.020  1.080
 PFQ  C13  C14   aromatic  1.388  0.020  1.388
 PFQ  C13  H13   single    0.930  0.020  1.080
 PFQ  C14  C15   aromatic  1.389  0.020  1.389
 PFQ  C14  H14   single    0.930  0.020  1.080
 PFQ  C15  C16   aromatic  1.385  0.020  1.385
 PFQ  C15  H15   single    0.930  0.020  1.080
 PFQ  C16  H16   single    0.930  0.020  1.080
 PFQ  C19  C20   aromatic  1.388  0.020  1.388
 PFQ  C19  C18   aromatic  1.395  0.020  1.395
 PFQ  C19  H19   single    0.930  0.020  1.080
 PFQ  C20  C21   aromatic  1.388  0.020  1.388
 PFQ  C20  H20   single    0.930  0.020  1.080
 PFQ  C21  C22   aromatic  1.390  0.020  1.390
 PFQ  C21  H21   single    0.930  0.020  1.080
 PFQ  C22  C17   aromatic  1.387  0.020  1.387
 PFQ  C22  H22   single    0.930  0.020  1.080
 PFQ  N1   C6    aromatic  1.320  0.020  1.320
 PFQ  C6   O6    aromatic  1.337  0.020  1.337
 PFQ  C6   C5    aromatic  1.381  0.020  1.381
 PFQ  C5   C4    aromatic  1.415  0.020  1.415
 PFQ  C5   C1    aromatic  1.437  0.020  1.437
 PFQ  N9   C4    single    1.335  0.020  1.335
 PFQ  N9   C8    single    1.445  0.020  1.445
 PFQ  N9   H9    single    0.860  0.020  1.020
 PFQ  C4   N3    aromatic  1.338  0.020  1.338
 PFQ  C17  C18   aromatic  1.394  0.020  1.394
 PFQ  C17  H17   single    0.930  0.020  1.080
 PFQ  C1   C18   single    1.470  0.020  1.470
 PFQ  C23  C8    single    1.513  0.020  1.513
 PFQ  C23  O24   single    1.412  0.020  1.412
 PFQ  C23  H231  single    0.970  0.020  1.090
 PFQ  C23  H232  single    0.970  0.020  1.090
 PFQ  C8   H8C1  single    0.970  0.020  1.090
 PFQ  C8   H8C2  single    0.970  0.020  1.090
 PFQ  O24  H24   single    0.850  0.020  0.980

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
 PFQ  H2    C2   N3    115.78  3.000
 PFQ  H2    C2   N1    116.24  3.000
 PFQ  N3    C2   N1    127.98  3.000
 PFQ  C1    C10  O6    110.80  3.000
 PFQ  C1    C10  C11   133.09  3.000
 PFQ  O6    C10  C11   116.10  3.000
 PFQ  C16   C11  C12   118.92  3.000
 PFQ  C16   C11  C10   120.57  3.000
 PFQ  C12   C11  C10   120.51  3.000
 PFQ  H12   C12  C13   119.21  3.000
 PFQ  H12   C12  C11   120.41  3.000
 PFQ  C13   C12  C11   120.37  3.000
 PFQ  H13   C13  C14   120.14  3.000
 PFQ  H13   C13  C12   119.50  3.000
 PFQ  C14   C13  C12   120.36  3.000
 PFQ  H14   C14  C15   120.19  3.000
 PFQ  H14   C14  C13   120.24  3.000
 PFQ  C15   C14  C13   119.58  3.000
 PFQ  H15   C15  C16   119.52  3.000
 PFQ  H15   C15  C14   120.12  3.000
 PFQ  C16   C15  C14   120.35  3.000
 PFQ  H16   C16  C15   119.39  3.000
 PFQ  H16   C16  C11   120.18  3.000
 PFQ  C15   C16  C11   120.42  3.000
 PFQ  H19   C19  C18   119.80  3.000
 PFQ  H19   C19  C20   119.74  3.000
 PFQ  C18   C19  C20   120.45  3.000
 PFQ  H20   C20  C21   120.23  3.000
 PFQ  H20   C20  C19   119.65  3.000
 PFQ  C21   C20  C19   120.12  3.000
 PFQ  H21   C21  C22   120.12  3.000
 PFQ  H21   C21  C20   120.14  3.000
 PFQ  C22   C21  C20   119.74  3.000
 PFQ  H22   C22  C17   119.65  3.000
 PFQ  H22   C22  C21   120.13  3.000
 PFQ  C17   C22  C21   120.22  3.000
 PFQ  C6    N1   C2    111.75  3.000
 PFQ  C5    C6   O6    110.15  3.000
 PFQ  C5    C6   N1    127.58  3.000
 PFQ  O6    C6   N1    122.27  3.000
 PFQ  C6    O6   C10   107.49  3.000
 PFQ  C1    C5   C4    138.50  3.000
 PFQ  C1    C5   C6    106.28  3.000
 PFQ  C4    C5   C6    115.18  3.000
 PFQ  N3    C4   N9    119.24  3.000
 PFQ  N3    C4   C5    118.21  3.000
 PFQ  N9    C4   C5    122.55  3.000
 PFQ  C4    N3   C2    119.26  3.000
 PFQ  H17   C17  C18   119.56  3.000
 PFQ  H17   C17  C22   120.04  3.000
 PFQ  C18   C17  C22   120.40  3.000
 PFQ  C18   C1   C5    126.82  3.000
 PFQ  C18   C1   C10   127.89  3.000
 PFQ  C5    C1   C10   105.27  3.000
 PFQ  C1    C18  C17   120.65  3.000
 PFQ  C1    C18  C19   120.27  3.000
 PFQ  C17   C18  C19   119.07  3.000
 PFQ  H232  C23  H231  107.36  3.000
 PFQ  H232  C23  O24   111.89  3.000
 PFQ  H231  C23  O24   111.47  3.000
 PFQ  H232  C23  C8    108.33  3.000
 PFQ  H231  C23  C8    109.13  3.000
 PFQ  O24   C23  C8    108.59  3.000
 PFQ  H8C2  C8   H8C1  107.10  3.000
 PFQ  H8C2  C8   C23   110.42  3.000
 PFQ  H8C1  C8   C23   108.91  3.000
 PFQ  H8C2  C8   N9    110.92  3.000
 PFQ  H8C1  C8   N9    109.69  3.000
 PFQ  C23   C8   N9    109.75  3.000
 PFQ  H24   O24  C23   108.66  3.000
 PFQ  H9    N9   C8    116.14  3.000
 PFQ  H9    N9   C4    118.16  3.000
 PFQ  C8    N9   C4    124.85  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
 PFQ  CONST_01  O6   C6   N1   C2   180.00   0.0  0
 PFQ  CONST_02  C5   C6   N1   C2     0.00   0.0  0
 PFQ  CONST_03  C5   C4   N3   C2     0.00   0.0  0
 PFQ  CONST_04  C13  C12  C11  C10  180.00   0.0  0
 PFQ  CONST_05  C15  C16  C11  C10  180.00   0.0  0
 PFQ  CONST_06  N1   C6   O6   C10  180.00   0.0  0
 PFQ  CONST_07  C5   C6   O6   C10    0.00   0.0  0
 PFQ  CONST_08  C6   C5   C1   C10    0.00   0.0  0
 PFQ  CONST_09  C4   C5   C1   C10  180.00   0.0  0
 PFQ  CONST_12  C6   O6   C10  C11  180.00   0.0  0
 PFQ  CONST_13  C5   C1   C10  C11  180.00   0.0  0
 PFQ  CONST_14  C18  C1   C10  C11    0.00   0.0  0
 PFQ  CONST_15  C14  C13  C12  C11    0.00   0.0  0
 PFQ  CONST_16  C14  C15  C16  C11    0.00   0.0  0
 PFQ  CONST_19  C15  C16  C11  C12    0.00   0.0  0
 PFQ  CONST_20  C15  C14  C13  C12    0.00   0.0  0
 PFQ  CONST_21  C16  C11  C12  C13    0.00   0.0  0
 PFQ  CONST_22  C16  C15  C14  C13    0.00   0.0  0
 PFQ  CONST_25  C22  C21  C20  C19    0.00   0.0  0
 PFQ  CONST_26  C22  C17  C18  C19    0.00   0.0  0
 PFQ  CONST_28  C17  C18  C19  C20    0.00   0.0  0
 PFQ  CONST_29  C1   C18  C19  C20  180.00   0.0  0
 PFQ  CONST_30  C17  C22  C21  C20    0.00   0.0  0
 PFQ  CONST_31  C18  C19  C20  C21    0.00   0.0  0
 PFQ  CONST_32  C18  C17  C22  C21    0.00   0.0  0
 PFQ  CONST_33  C1   C18  C17  C22  180.00   0.0  0
 PFQ  CONST_34  C4   N3   C2   N1     0.00   0.0  0
 PFQ  CONST_35  C4   C5   C6   N1     0.00   0.0  0
 PFQ  CONST_36  C1   C5   C6   N1   180.00   0.0  0
 PFQ  CONST_37  N3   C2   N1   C6     0.00   0.0  0
 PFQ  CONST_38  C1   C10  O6   C6     0.00   0.0  0
 PFQ  CONST_39  N3   C4   C5   C6     0.00   0.0  0
 PFQ  CONST_40  C18  C1   C5   C6   180.00   0.0  0
 PFQ  CONST_41  C5   C1   C10  O6     0.00   0.0  0
 PFQ  CONST_42  C18  C1   C10  O6   180.00   0.0  0
 PFQ  CONST_43  C4   C5   C6   O6   180.00   0.0  0
 PFQ  CONST_44  C1   C5   C6   O6     0.00   0.0  0
 PFQ  CONST_46  C18  C1   C5   C4     0.00   0.0  0
 PFQ  CONST_47  C1   C5   C4   N3   180.00   0.0  0
 PFQ  CONST_48  N9   C4   N3   C2   180.00   0.0  0
 PFQ  CONST_49  N9   C4   C5   C6   180.00   0.0  0
 PFQ  CONST_50  C1   C5   C4   N9     0.00   0.0  0
 PFQ  CONST_51  H12  C12  C11  C10    0.00   0.0  0
 PFQ  CONST_52  H16  C16  C11  C10    0.00   0.0  0
 PFQ  CONST_53  H13  C13  C12  C11  180.00   0.0  0
 PFQ  CONST_54  H15  C15  C16  C11  180.00   0.0  0
 PFQ  CONST_55  H14  C14  C13  C12  180.00   0.0  0
 PFQ  CONST_56  H21  C21  C20  C19  180.00   0.0  0
 PFQ  CONST_57  H17  C17  C18  C19  180.00   0.0  0
 PFQ  CONST_58  H22  C22  C21  C20  180.00   0.0  0
 PFQ  CONST_59  H19  C19  C20  C21  180.00   0.0  0
 PFQ  CONST_60  H20  C20  C21  C22  180.00   0.0  0
 PFQ  CONST_61  H2   C2   N1   C6   180.00   0.0  0
 PFQ  CONST_62  C8   N9   C4   C5   180.00   0.0  0
 PFQ  CONST_63  C8   N9   C4   N3     0.00   0.0  0
 PFQ  CONST_64  H9   N9   C4   C5     0.00   0.0  0
 PFQ  Var_01    C23  C8   N9   C4   155.85  30.0  3
 PFQ  Var_02    O24  C23  C8   N9    58.43  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
 PFQ  plan-1  C10  0.020
 PFQ  plan-1  C11  0.020
 PFQ  plan-1  C12  0.020
 PFQ  plan-1  C13  0.020
 PFQ  plan-1  C14  0.020
 PFQ  plan-1  C15  0.020
 PFQ  plan-1  C16  0.020
 PFQ  plan-1  H12  0.020
 PFQ  plan-1  H13  0.020
 PFQ  plan-1  H14  0.020
 PFQ  plan-1  H15  0.020
 PFQ  plan-1  H16  0.020
 PFQ  plan-2  C19  0.020
 PFQ  plan-2  C20  0.020
 PFQ  plan-2  C21  0.020
 PFQ  plan-2  C22  0.020
 PFQ  plan-2  C17  0.020
 PFQ  plan-2  C1   0.020
 PFQ  plan-2  C18  0.020
 PFQ  plan-2  H19  0.020
 PFQ  plan-2  H20  0.020
 PFQ  plan-2  H21  0.020
 PFQ  plan-2  H22  0.020
 PFQ  plan-2  H17  0.020
 PFQ  plan-3  C2   0.020
 PFQ  plan-3  C10  0.020
 PFQ  plan-3  C11  0.020
 PFQ  plan-3  N1   0.020
 PFQ  plan-3  C6   0.020
 PFQ  plan-3  O6   0.020
 PFQ  plan-3  C5   0.020
 PFQ  plan-3  C4   0.020
 PFQ  plan-3  N3   0.020
 PFQ  plan-3  C1   0.020
 PFQ  plan-3  C18  0.020
 PFQ  plan-3  H2   0.020
 PFQ  plan-3  N9   0.020
 PFQ  plan-4  C4   0.020
 PFQ  plan-4  C8   0.020
 PFQ  plan-4  H9   0.020
 PFQ  plan-4  N9   0.020

