# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:35:19 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCO)c1ncnc2oc(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
 DFY  DFY  2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol  ligand  45  26  .  2022-07-24  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_DFY
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
 DFY  C2    C  CR16  0   0.041  -3.2456   0.0402  -2.3162
 DFY  C10   C  CR5   0   0.367  -1.0525  -0.0369   1.4167
 DFY  C11   C  CR6   0  -0.007  -0.8374   0.1450   2.8477
 DFY  C12   C  CR16  0  -0.294  -1.7627  -0.3609   3.7652
 DFY  C13   C  CR16  0  -0.242  -1.5687  -0.1868   5.1269
 DFY  C14   C  CR16  0  -0.260  -0.4534   0.4954   5.5944
 DFY  C15   C  CR16  0  -0.240   0.4644   1.0109   4.6880
 DFY  C16   C  CR16  0  -0.296   0.2744   0.8426   3.3256
 DFY  C19   C  CR16  0  -0.276   1.9468  -1.1064   1.2143
 DFY  C20   C  CR16  0  -0.242   3.3320  -1.0731   1.2722
 DFY  C21   C  CR16  0  -0.263   4.0388  -0.1323   0.5335
 DFY  C22   C  CR16  0  -0.241   3.3528   0.7728  -0.2657
 DFY  N1    N  N     0  -0.447  -3.4763   0.0455  -1.0116
 DFY  C6    C  CR56  0   0.473  -2.3617  -0.1001  -0.3239
 DFY  O6    O  O     0  -0.445  -2.3562   0.0019   1.0074
 DFY  C5    C  CR56  0  -0.079  -1.0716  -0.2896  -0.8050
 DFY  C4    C  CR6   0   0.457  -0.9911  -0.4459  -2.2157
 DFY  N3    N  N     0  -0.473  -2.0980  -0.1823  -2.9292
 DFY  C17   C  CR16  0  -0.280   1.9673   0.7404  -0.3240
 DFY  C1    C  CR5   0  -0.008  -0.2156  -0.2096   0.3574
 DFY  C18   C  CR6   0  -0.065   1.2526  -0.1976   0.4185
 DFY  C23   C  CH2   0  -0.156   0.5126   0.8479  -4.6489
 DFY  C8    C  CH2   0  -0.332   0.1770  -0.5958  -4.3320
 DFY  O24   O  OH1   0  -0.661   1.7513   1.1671  -4.0596
 DFY  CAA   C  CH3   0  -0.537   1.1491  -1.6504  -2.3268
 DFY  H2    H  HCR6  0   0.257  -4.0996   0.2280  -2.9582
 DFY  H12   H  HCR6  0   0.259  -2.6343  -0.9028   3.4215
 DFY  H13   H  HCR6  0   0.261  -2.2923  -0.5887   5.8240
 DFY  H14   H  HCR6  0   0.261  -0.3024   0.6295   6.6575
 DFY  H15   H  HCR6  0   0.261   1.3294   1.5562   5.0419
 DFY  H16   H  HCR6  0   0.263   0.9859   1.2730   2.6342
 DFY  H19   H  HCR6  0   0.253   1.3991  -1.8479   1.7826
 DFY  H20   H  HCR6  0   0.257   3.8617  -1.7868   1.8898
 DFY  H21   H  HCR6  0   0.257   5.1200  -0.1075   0.5782
 DFY  H22   H  HCR6  0   0.257   3.8979   1.5043  -0.8480
 DFY  H17   H  HCR6  0   0.248   1.4394   1.4409  -0.9593
 DFY  H231  H  HCH2  0   0.205  -0.2908   1.4954  -4.2793
 DFY  H232  H  HCH2  0   0.203   0.5345   0.9585  -5.7416
 DFY  H8C1  H  HCH2  0   0.251   0.9512  -1.2506  -4.7328
 DFY  H8C2  H  HCH2  0   0.258  -0.7571  -0.8609  -4.8267
 DFY  H24   H  HOH1  0   0.454   1.8663   2.1203  -4.0925
 DFY  HAA1  H  HCH3  0   0.256   0.8756  -2.0058  -1.3384
 DFY  HAA2  H  HCH3  0   0.256   1.2979  -2.5292  -2.9564
 DFY  HAA3  H  HCH3  0   0.250   2.0934  -1.1128  -2.2615
 DFY  N9    N  NT    0  -0.462   0.0954  -0.8422  -2.9001

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
 DFY  C2   N1    aromatic  1.325  0.020  1.325
 DFY  C2   N3    aromatic  1.320  0.020  1.320
 DFY  C2   H2    single    0.930  0.020  1.080
 DFY  C10  C11   single    1.458  0.020  1.458
 DFY  C10  O6    aromatic  1.367  0.020  1.367
 DFY  C10  C1    aromatic  1.361  0.020  1.361
 DFY  C11  C12   aromatic  1.398  0.020  1.398
 DFY  C11  C16   aromatic  1.397  0.020  1.397
 DFY  C12  C13   aromatic  1.386  0.020  1.386
 DFY  C12  H12   single    0.930  0.020  1.080
 DFY  C13  C14   aromatic  1.388  0.020  1.388
 DFY  C13  H13   single    0.930  0.020  1.080
 DFY  C14  C15   aromatic  1.389  0.020  1.389
 DFY  C14  H14   single    0.930  0.020  1.080
 DFY  C15  C16   aromatic  1.386  0.020  1.386
 DFY  C15  H15   single    0.930  0.020  1.080
 DFY  C16  H16   single    0.930  0.020  1.080
 DFY  C19  C20   aromatic  1.387  0.020  1.387
 DFY  C19  C18   aromatic  1.393  0.020  1.393
 DFY  C19  H19   single    0.930  0.020  1.080
 DFY  C20  C21   aromatic  1.389  0.020  1.389
 DFY  C20  H20   single    0.930  0.020  1.080
 DFY  C21  C22   aromatic  1.389  0.020  1.389
 DFY  C21  H21   single    0.930  0.020  1.080
 DFY  C22  C17   aromatic  1.387  0.020  1.387
 DFY  C22  H22   single    0.930  0.020  1.080
 DFY  N1   C6    aromatic  1.318  0.020  1.318
 DFY  C6   O6    aromatic  1.335  0.020  1.335
 DFY  C6   C5    aromatic  1.390  0.020  1.390
 DFY  C5   C4    aromatic  1.422  0.020  1.422
 DFY  C5   C1    aromatic  1.446  0.020  1.446
 DFY  N9   C4    single    1.344  0.020  1.344
 DFY  N9   C8    single    1.455  0.020  1.455
 DFY  N9   CAA   single    1.446  0.020  1.446
 DFY  C4   N3    aromatic  1.343  0.020  1.343
 DFY  C17  C18   aromatic  1.394  0.020  1.394
 DFY  C17  H17   single    0.930  0.020  1.080
 DFY  C1   C18   single    1.470  0.020  1.470
 DFY  C23  C8    single    1.516  0.020  1.516
 DFY  C23  O24   single    1.408  0.020  1.408
 DFY  C23  H231  single    0.970  0.020  1.090
 DFY  C23  H232  single    0.970  0.020  1.090
 DFY  C8   H8C1  single    0.970  0.020  1.090
 DFY  C8   H8C2  single    0.970  0.020  1.090
 DFY  O24  H24   single    0.850  0.020  0.980
 DFY  CAA  HAA1  single    0.970  0.020  1.090
 DFY  CAA  HAA2  single    0.970  0.020  1.090
 DFY  CAA  HAA3  single    0.970  0.020  1.090

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
 DFY  H2    C2   N3    116.03  3.000
 DFY  H2    C2   N1    116.43  3.000
 DFY  N3    C2   N1    127.54  3.000
 DFY  C1    C10  O6    110.91  3.000
 DFY  C1    C10  C11   133.54  3.000
 DFY  O6    C10  C11   115.53  3.000
 DFY  C16   C11  C12   118.89  3.000
 DFY  C16   C11  C10   121.02  3.000
 DFY  C12   C11  C10   120.08  3.000
 DFY  H12   C12  C13   119.17  3.000
 DFY  H12   C12  C11   120.39  3.000
 DFY  C13   C12  C11   120.43  3.000
 DFY  H13   C13  C14   120.18  3.000
 DFY  H13   C13  C12   119.50  3.000
 DFY  C14   C13  C12   120.32  3.000
 DFY  H14   C14  C15   120.19  3.000
 DFY  H14   C14  C13   120.25  3.000
 DFY  C15   C14  C13   119.56  3.000
 DFY  H15   C15  C16   119.49  3.000
 DFY  H15   C15  C14   120.11  3.000
 DFY  C16   C15  C14   120.39  3.000
 DFY  H16   C16  C15   119.35  3.000
 DFY  H16   C16  C11   120.24  3.000
 DFY  C15   C16  C11   120.40  3.000
 DFY  H19   C19  C18   119.63  3.000
 DFY  H19   C19  C20   119.98  3.000
 DFY  C18   C19  C20   120.39  3.000
 DFY  H20   C20  C21   120.06  3.000
 DFY  H20   C20  C19   119.79  3.000
 DFY  C21   C20  C19   120.15  3.000
 DFY  H21   C21  C22   120.15  3.000
 DFY  H21   C21  C20   120.11  3.000
 DFY  C22   C21  C20   119.74  3.000
 DFY  H22   C22  C17   119.75  3.000
 DFY  H22   C22  C21   120.09  3.000
 DFY  C17   C22  C21   120.16  3.000
 DFY  C6    N1   C2    111.48  3.000
 DFY  C5    C6   O6    110.60  3.000
 DFY  C5    C6   N1    128.28  3.000
 DFY  O6    C6   N1    121.02  3.000
 DFY  C6    O6   C10   107.47  3.000
 DFY  C1    C5   C4    140.38  3.000
 DFY  C1    C5   C6    105.29  3.000
 DFY  C4    C5   C6    114.27  3.000
 DFY  N3    C4   N9    116.97  3.000
 DFY  N3    C4   C5    117.32  3.000
 DFY  N9    C4   C5    125.71  3.000
 DFY  C4    N3   C2    120.19  3.000
 DFY  H17   C17  C18   119.87  3.000
 DFY  H17   C17  C22   119.76  3.000
 DFY  C18   C17  C22   120.37  3.000
 DFY  C18   C1   C5    128.72  3.000
 DFY  C18   C1   C10   125.51  3.000
 DFY  C5    C1   C10   105.59  3.000
 DFY  C1    C18  C17   119.72  3.000
 DFY  C1    C18  C19   121.08  3.000
 DFY  C17   C18  C19   119.20  3.000
 DFY  H232  C23  H231  106.89  3.000
 DFY  H232  C23  O24   112.08  3.000
 DFY  H231  C23  O24   111.70  3.000
 DFY  H232  C23  C8    107.96  3.000
 DFY  H231  C23  C8    109.26  3.000
 DFY  O24   C23  C8    108.85  3.000
 DFY  H8C2  C8   H8C1  107.20  3.000
 DFY  H8C2  C8   C23   109.07  3.000
 DFY  H8C1  C8   C23   109.75  3.000
 DFY  H8C2  C8   N9    110.94  3.000
 DFY  H8C1  C8   N9    107.44  3.000
 DFY  C23   C8   N9    112.30  3.000
 DFY  H24   O24  C23   108.41  3.000
 DFY  HAA3  CAA  HAA2  108.30  3.000
 DFY  HAA3  CAA  HAA1  109.01  3.000
 DFY  HAA2  CAA  HAA1  107.22  3.000
 DFY  HAA3  CAA  N9    112.32  3.000
 DFY  HAA2  CAA  N9    108.70  3.000
 DFY  HAA1  CAA  N9    111.12  3.000
 DFY  CAA   N9   C8    116.35  3.000
 DFY  CAA   N9   C4    123.50  3.000
 DFY  C8    N9   C4    119.77  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
 DFY  CONST_01  O6    C6   N1   C2   180.00   0.0  0
 DFY  CONST_02  C5    C6   N1   C2     0.00   0.0  0
 DFY  CONST_03  C5    C4   N3   C2     0.00   0.0  0
 DFY  CONST_04  C13   C12  C11  C10  180.00   0.0  0
 DFY  CONST_05  C15   C16  C11  C10  180.00   0.0  0
 DFY  CONST_06  N1    C6   O6   C10  180.00   0.0  0
 DFY  CONST_07  C5    C6   O6   C10    0.00   0.0  0
 DFY  CONST_08  C6    C5   C1   C10    0.00   0.0  0
 DFY  CONST_09  C4    C5   C1   C10  180.00   0.0  0
 DFY  CONST_12  C6    O6   C10  C11  180.00   0.0  0
 DFY  CONST_13  C5    C1   C10  C11  180.00   0.0  0
 DFY  CONST_14  C18   C1   C10  C11    0.00   0.0  0
 DFY  CONST_15  C14   C13  C12  C11    0.00   0.0  0
 DFY  CONST_16  C14   C15  C16  C11    0.00   0.0  0
 DFY  CONST_19  C15   C16  C11  C12    0.00   0.0  0
 DFY  CONST_20  C15   C14  C13  C12    0.00   0.0  0
 DFY  CONST_21  C16   C11  C12  C13    0.00   0.0  0
 DFY  CONST_22  C16   C15  C14  C13    0.00   0.0  0
 DFY  CONST_25  C22   C21  C20  C19    0.00   0.0  0
 DFY  CONST_26  C22   C17  C18  C19    0.00   0.0  0
 DFY  CONST_28  C17   C18  C19  C20    0.00   0.0  0
 DFY  CONST_29  C1    C18  C19  C20  180.00   0.0  0
 DFY  CONST_30  C17   C22  C21  C20    0.00   0.0  0
 DFY  CONST_31  C18   C19  C20  C21    0.00   0.0  0
 DFY  CONST_32  C18   C17  C22  C21    0.00   0.0  0
 DFY  CONST_33  C1    C18  C17  C22  180.00   0.0  0
 DFY  CONST_34  C4    N3   C2   N1     0.00   0.0  0
 DFY  CONST_35  C4    C5   C6   N1     0.00   0.0  0
 DFY  CONST_36  C1    C5   C6   N1   180.00   0.0  0
 DFY  CONST_37  N3    C2   N1   C6     0.00   0.0  0
 DFY  CONST_38  C1    C10  O6   C6     0.00   0.0  0
 DFY  CONST_39  N3    C4   C5   C6     0.00   0.0  0
 DFY  CONST_40  C18   C1   C5   C6   180.00   0.0  0
 DFY  CONST_41  C5    C1   C10  O6     0.00   0.0  0
 DFY  CONST_42  C18   C1   C10  O6   180.00   0.0  0
 DFY  CONST_43  C4    C5   C6   O6   180.00   0.0  0
 DFY  CONST_44  C1    C5   C6   O6     0.00   0.0  0
 DFY  CONST_46  C18   C1   C5   C4     0.00   0.0  0
 DFY  CONST_47  C1    C5   C4   N3   180.00   0.0  0
 DFY  CONST_48  N9    C4   N3   C2   180.00   0.0  0
 DFY  CONST_49  N9    C4   C5   C6   180.00   0.0  0
 DFY  CONST_50  C1    C5   C4   N9     0.00   0.0  0
 DFY  CONST_51  H12   C12  C11  C10    0.00   0.0  0
 DFY  CONST_52  H16   C16  C11  C10    0.00   0.0  0
 DFY  CONST_53  H13   C13  C12  C11  180.00   0.0  0
 DFY  CONST_54  H15   C15  C16  C11  180.00   0.0  0
 DFY  CONST_55  H14   C14  C13  C12  180.00   0.0  0
 DFY  CONST_56  H21   C21  C20  C19  180.00   0.0  0
 DFY  CONST_57  H17   C17  C18  C19  180.00   0.0  0
 DFY  CONST_58  H22   C22  C21  C20  180.00   0.0  0
 DFY  CONST_59  H19   C19  C20  C21  180.00   0.0  0
 DFY  CONST_60  H20   C20  C21  C22  180.00   0.0  0
 DFY  CONST_61  H2    C2   N1   C6   180.00   0.0  0
 DFY  Var_01    C23   C8   N9   C4    76.77  30.0  3
 DFY  Var_02    HAA1  CAA  N9   C4     8.27  30.0  3
 DFY  Var_03    O24   C23  C8   N9    59.33  30.0  1

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
 DFY  plan-1  C10  0.020
 DFY  plan-1  C11  0.020
 DFY  plan-1  C12  0.020
 DFY  plan-1  C13  0.020
 DFY  plan-1  C14  0.020
 DFY  plan-1  C15  0.020
 DFY  plan-1  C16  0.020
 DFY  plan-1  H12  0.020
 DFY  plan-1  H13  0.020
 DFY  plan-1  H14  0.020
 DFY  plan-1  H15  0.020
 DFY  plan-1  H16  0.020
 DFY  plan-2  C19  0.020
 DFY  plan-2  C20  0.020
 DFY  plan-2  C21  0.020
 DFY  plan-2  C22  0.020
 DFY  plan-2  C17  0.020
 DFY  plan-2  C1   0.020
 DFY  plan-2  C18  0.020
 DFY  plan-2  H19  0.020
 DFY  plan-2  H20  0.020
 DFY  plan-2  H21  0.020
 DFY  plan-2  H22  0.020
 DFY  plan-2  H17  0.020
 DFY  plan-3  C2   0.020
 DFY  plan-3  C10  0.020
 DFY  plan-3  C11  0.020
 DFY  plan-3  N1   0.020
 DFY  plan-3  C6   0.020
 DFY  plan-3  O6   0.020
 DFY  plan-3  C5   0.020
 DFY  plan-3  C4   0.020
 DFY  plan-3  N3   0.020
 DFY  plan-3  C1   0.020
 DFY  plan-3  C18  0.020
 DFY  plan-3  H2   0.020
 DFY  plan-3  N9   0.020
 DFY  plan-4  C4   0.020
 DFY  plan-4  C8   0.020
 DFY  plan-4  CAA  0.020
 DFY  plan-4  N9   0.020

