# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 06:15:02 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNc1ncnc2oc(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
 DFW  DFW  N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine  ligand  40  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_DFW
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
 DFW  C2    C  CR16   0   0.040  -3.7152   0.0211   1.5088
 DFW  C10   C  CR5    0   0.370  -0.8482   0.0002  -1.7528
 DFW  C11   C  CR6    0  -0.006  -0.3555  -0.0091  -3.1230
 DFW  C12   C  CR16   0  -0.295  -1.0910   0.5948  -4.1471
 DFW  C13   C  CR16   0  -0.241  -0.6171   0.5859  -5.4500
 DFW  C14   C  CR16   0  -0.261   0.5933  -0.0235  -5.7526
 DFW  C15   C  CR16   0  -0.239   1.3261  -0.6323  -4.7415
 DFW  C16   C  CR16   0  -0.303   0.8555  -0.6313  -3.4385
 DFW  C19   C  CR16   0  -0.285   2.0100   1.0488  -0.7142
 DFW  C20   C  CR16   0  -0.240   3.3739   1.0556  -0.4652
 DFW  C21   C  CR16   0  -0.261   3.9614   0.0080   0.2335
 DFW  C22   C  CR16   0  -0.224   3.1779  -1.0460   0.6812
 DFW  N1    N  N      0  -0.454  -3.6998   0.0324   0.1843
 DFW  C6    C  CR56   0   0.476  -2.4663   0.0127  -0.2881
 DFW  O6    O  O      0  -0.451  -2.2085   0.0281  -1.6006
 DFW  C5    C  CR56   0  -0.097  -1.2870  -0.0203   0.4298
 DFW  C4    C  CR6    0   0.464  -1.4367   0.0023   1.8390
 DFW  N3    N  N      0  -0.481  -2.6825   0.0097   2.3394
 DFW  C17   C  CR16   0  -0.312   1.8141  -1.0584   0.4258
 DFW  C1    C  CR5    0   0.001  -0.2278  -0.0227  -0.5403
 DFW  C18   C  CR6    0  -0.064   1.2177  -0.0116  -0.2757
 DFW  C23   C  C      0   0.400   0.8640   0.0780   4.7725
 DFW  C8    C  CH2    0  -0.418  -0.5324   0.0460   4.1179
 DFW  O24   O  O      0  -0.585   1.8453   0.0948   4.0065
 DFW  O3    O  OC    -1  -0.612   0.8653   0.0849   6.0156
 DFW  H2    H  HCR6   0   0.254  -4.6949   0.0264   1.9749
 DFW  H12   H  HCR6   0   0.258  -2.0304   1.0856  -3.9293
 DFW  H13   H  HCR6   0   0.261  -1.1959   1.0612  -6.2310
 DFW  H14   H  HCR6   0   0.261   0.9611  -0.0287  -6.7702
 DFW  H15   H  HCR6   0   0.261   2.2639  -1.1215  -4.9696
 DFW  H16   H  HCR6   0   0.261   1.4251  -1.1320  -2.6676
 DFW  H19   H  HCR6   0   0.252   1.5529   1.8725  -1.2479
 DFW  H20   H  HCR6   0   0.259   3.9783   1.8837  -0.8123
 DFW  H21   H  HCR6   0   0.258   5.0253   0.0167   0.4317
 DFW  H22   H  HCR6   0   0.257   3.6278  -1.8642   1.2277
 DFW  H9    H  HNH1   0   0.411   0.5441   0.0352   2.3475
 DFW  H17   H  HCR6   0   0.263   1.2118  -1.8930   0.7648
 DFW  H8C1  H  HCH2   0   0.242  -1.0778  -0.8311   4.4792
 DFW  H8C2  H  HCH2   0   0.242  -1.1019   0.9202   4.4488
 DFW  N9    N  NH1    0  -0.660  -0.4114   0.0221   2.6828

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
 DFW  C2   N1    aromatic  1.325  0.020  1.325
 DFW  C2   N3    aromatic  1.325  0.020  1.325
 DFW  C2   H2    single    0.930  0.020  1.080
 DFW  C10  C11   single    1.456  0.020  1.456
 DFW  C10  O6    aromatic  1.369  0.020  1.369
 DFW  C10  C1    aromatic  1.362  0.020  1.362
 DFW  C11  C12   aromatic  1.398  0.020  1.398
 DFW  C11  C16   aromatic  1.398  0.020  1.398
 DFW  C12  C13   aromatic  1.386  0.020  1.386
 DFW  C12  H12   single    0.930  0.020  1.080
 DFW  C13  C14   aromatic  1.388  0.020  1.388
 DFW  C13  H13   single    0.930  0.020  1.080
 DFW  C14  C15   aromatic  1.389  0.020  1.389
 DFW  C14  H14   single    0.930  0.020  1.080
 DFW  C15  C16   aromatic  1.385  0.020  1.385
 DFW  C15  H15   single    0.930  0.020  1.080
 DFW  C16  H16   single    0.930  0.020  1.080
 DFW  C19  C20   aromatic  1.386  0.020  1.386
 DFW  C19  C18   aromatic  1.394  0.020  1.394
 DFW  C19  H19   single    0.930  0.020  1.080
 DFW  C20  C21   aromatic  1.390  0.020  1.390
 DFW  C20  H20   single    0.930  0.020  1.080
 DFW  C21  C22   aromatic  1.388  0.020  1.388
 DFW  C21  H21   single    0.930  0.020  1.080
 DFW  C22  C17   aromatic  1.388  0.020  1.388
 DFW  C22  H22   single    0.930  0.020  1.080
 DFW  N1   C6    aromatic  1.321  0.020  1.321
 DFW  C6   O6    aromatic  1.338  0.020  1.338
 DFW  C6   C5    aromatic  1.381  0.020  1.381
 DFW  C5   C4    aromatic  1.417  0.020  1.417
 DFW  C5   C1    aromatic  1.436  0.020  1.436
 DFW  N9   C4    single    1.328  0.020  1.328
 DFW  N9   C8    single    1.440  0.020  1.440
 DFW  N9   H9    single    0.860  0.020  1.020
 DFW  C4   N3    aromatic  1.343  0.020  1.343
 DFW  C17  C18   aromatic  1.394  0.020  1.394
 DFW  C17  H17   single    0.930  0.020  1.080
 DFW  C1   C18   single    1.470  0.020  1.470
 DFW  C23  C8    single    1.543  0.020  1.543
 DFW  C23  O24   deloc     1.245  0.020  1.245
 DFW  C23  O3    deloc     1.243  0.020  1.243
 DFW  C8   H8C1  single    0.970  0.020  1.090
 DFW  C8   H8C2  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
 DFW  H2    C2   N3    115.75  3.000
 DFW  H2    C2   N1    116.10  3.000
 DFW  N3    C2   N1    128.15  3.000
 DFW  C1    C10  O6    110.72  3.000
 DFW  C1    C10  C11   133.11  3.000
 DFW  O6    C10  C11   116.17  3.000
 DFW  C16   C11  C12   118.87  3.000
 DFW  C16   C11  C10   120.57  3.000
 DFW  C12   C11  C10   120.56  3.000
 DFW  H12   C12  C13   119.26  3.000
 DFW  H12   C12  C11   120.35  3.000
 DFW  C13   C12  C11   120.38  3.000
 DFW  H13   C13  C14   120.12  3.000
 DFW  H13   C13  C12   119.51  3.000
 DFW  C14   C13  C12   120.37  3.000
 DFW  H14   C14  C15   120.20  3.000
 DFW  H14   C14  C13   120.23  3.000
 DFW  C15   C14  C13   119.57  3.000
 DFW  H15   C15  C16   119.54  3.000
 DFW  H15   C15  C14   120.12  3.000
 DFW  C16   C15  C14   120.33  3.000
 DFW  H16   C16  C15   119.42  3.000
 DFW  H16   C16  C11   120.11  3.000
 DFW  C15   C16  C11   120.47  3.000
 DFW  H19   C19  C18   119.59  3.000
 DFW  H19   C19  C20   120.01  3.000
 DFW  C18   C19  C20   120.41  3.000
 DFW  H20   C20  C21   120.13  3.000
 DFW  H20   C20  C19   119.70  3.000
 DFW  C21   C20  C19   120.17  3.000
 DFW  H21   C21  C22   120.14  3.000
 DFW  H21   C21  C20   120.11  3.000
 DFW  C22   C21  C20   119.75  3.000
 DFW  H22   C22  C17   119.66  3.000
 DFW  H22   C22  C21   120.18  3.000
 DFW  C17   C22  C21   120.16  3.000
 DFW  C6    N1   C2    111.61  3.000
 DFW  C5    C6   O6    110.23  3.000
 DFW  C5    C6   N1    127.73  3.000
 DFW  O6    C6   N1    122.05  3.000
 DFW  C6    O6   C10   107.48  3.000
 DFW  C1    C5   C4    138.54  3.000
 DFW  C1    C5   C6    106.19  3.000
 DFW  C4    C5   C6    115.23  3.000
 DFW  N3    C4   N9    118.65  3.000
 DFW  N3    C4   C5    117.95  3.000
 DFW  N9    C4   C5    123.40  3.000
 DFW  C4    N3   C2    119.31  3.000
 DFW  H17   C17  C18   119.86  3.000
 DFW  H17   C17  C22   119.71  3.000
 DFW  C18   C17  C22   120.42  3.000
 DFW  C18   C1   C5    127.14  3.000
 DFW  C18   C1   C10   127.45  3.000
 DFW  C5    C1   C10   105.38  3.000
 DFW  C1    C18  C17   120.38  3.000
 DFW  C1    C18  C19   120.53  3.000
 DFW  C17   C18  C19   119.09  3.000
 DFW  O3    C23  O24   127.91  3.000
 DFW  O3    C23  C8    115.17  3.000
 DFW  O24   C23  C8    116.92  3.000
 DFW  H8C2  C8   H8C1  106.32  3.000
 DFW  H8C2  C8   C23   109.04  3.000
 DFW  H8C1  C8   C23   109.13  3.000
 DFW  H8C2  C8   N9    110.99  3.000
 DFW  H8C1  C8   N9    110.95  3.000
 DFW  C23   C8   N9    110.31  3.000
 DFW  H9    N9   C8    114.14  3.000
 DFW  H9    N9   C4    121.22  3.000
 DFW  C8    N9   C4    124.64  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
 DFW  CONST_01  O6   C6   N1   C2    180.00   0.0  0
 DFW  CONST_02  C5   C6   N1   C2      0.00   0.0  0
 DFW  CONST_03  C5   C4   N3   C2      0.00   0.0  0
 DFW  CONST_04  C13  C12  C11  C10   180.00   0.0  0
 DFW  CONST_05  C15  C16  C11  C10   180.00   0.0  0
 DFW  CONST_06  N1   C6   O6   C10   180.00   0.0  0
 DFW  CONST_07  C5   C6   O6   C10     0.00   0.0  0
 DFW  CONST_08  C6   C5   C1   C10     0.00   0.0  0
 DFW  CONST_09  C4   C5   C1   C10   180.00   0.0  0
 DFW  CONST_12  C6   O6   C10  C11   180.00   0.0  0
 DFW  CONST_13  C5   C1   C10  C11   180.00   0.0  0
 DFW  CONST_14  C18  C1   C10  C11     0.00   0.0  0
 DFW  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 DFW  CONST_16  C14  C15  C16  C11     0.00   0.0  0
 DFW  CONST_19  C15  C16  C11  C12     0.00   0.0  0
 DFW  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 DFW  CONST_21  C16  C11  C12  C13     0.00   0.0  0
 DFW  CONST_22  C16  C15  C14  C13     0.00   0.0  0
 DFW  CONST_25  C22  C21  C20  C19     0.00   0.0  0
 DFW  CONST_26  C22  C17  C18  C19     0.00   0.0  0
 DFW  CONST_28  C17  C18  C19  C20     0.00   0.0  0
 DFW  CONST_29  C1   C18  C19  C20   180.00   0.0  0
 DFW  CONST_30  C17  C22  C21  C20     0.00   0.0  0
 DFW  CONST_31  C18  C19  C20  C21     0.00   0.0  0
 DFW  CONST_32  C18  C17  C22  C21     0.00   0.0  0
 DFW  CONST_33  C1   C18  C17  C22   180.00   0.0  0
 DFW  CONST_34  C4   N3   C2   N1      0.00   0.0  0
 DFW  CONST_35  C4   C5   C6   N1      0.00   0.0  0
 DFW  CONST_36  C1   C5   C6   N1    180.00   0.0  0
 DFW  CONST_37  N3   C2   N1   C6      0.00   0.0  0
 DFW  CONST_38  C1   C10  O6   C6      0.00   0.0  0
 DFW  CONST_39  N3   C4   C5   C6      0.00   0.0  0
 DFW  CONST_40  C18  C1   C5   C6    180.00   0.0  0
 DFW  CONST_41  C5   C1   C10  O6      0.00   0.0  0
 DFW  CONST_42  C18  C1   C10  O6    180.00   0.0  0
 DFW  CONST_43  C4   C5   C6   O6    180.00   0.0  0
 DFW  CONST_44  C1   C5   C6   O6      0.00   0.0  0
 DFW  CONST_46  C18  C1   C5   C4      0.00   0.0  0
 DFW  CONST_47  C1   C5   C4   N3    180.00   0.0  0
 DFW  CONST_48  N9   C4   N3   C2    180.00   0.0  0
 DFW  CONST_49  N9   C4   C5   C6    180.00   0.0  0
 DFW  CONST_50  C1   C5   C4   N9      0.00   0.0  0
 DFW  CONST_51  H12  C12  C11  C10     0.00   0.0  0
 DFW  CONST_52  H16  C16  C11  C10     0.00   0.0  0
 DFW  CONST_53  H13  C13  C12  C11   180.00   0.0  0
 DFW  CONST_54  H15  C15  C16  C11   180.00   0.0  0
 DFW  CONST_55  H14  C14  C13  C12   180.00   0.0  0
 DFW  CONST_56  H21  C21  C20  C19   180.00   0.0  0
 DFW  CONST_57  H17  C17  C18  C19   180.00   0.0  0
 DFW  CONST_58  H22  C22  C21  C20   180.00   0.0  0
 DFW  CONST_59  H19  C19  C20  C21   180.00   0.0  0
 DFW  CONST_60  H20  C20  C21  C22   180.00   0.0  0
 DFW  CONST_61  H2   C2   N1   C6    180.00   0.0  0
 DFW  CONST_62  C8   N9   C4   C5    180.00   0.0  0
 DFW  CONST_63  C8   N9   C4   N3      0.00   0.0  0
 DFW  CONST_64  H9   N9   C4   C5      0.00   0.0  0
 DFW  Var_01    C23  C8   N9   C4   -179.47  30.0  3
 DFW  Var_02    O24  C23  C8   N9      0.84  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
 DFW  plan-1  C10  0.020
 DFW  plan-1  C11  0.020
 DFW  plan-1  C12  0.020
 DFW  plan-1  C13  0.020
 DFW  plan-1  C14  0.020
 DFW  plan-1  C15  0.020
 DFW  plan-1  C16  0.020
 DFW  plan-1  H12  0.020
 DFW  plan-1  H13  0.020
 DFW  plan-1  H14  0.020
 DFW  plan-1  H15  0.020
 DFW  plan-1  H16  0.020
 DFW  plan-2  C19  0.020
 DFW  plan-2  C20  0.020
 DFW  plan-2  C21  0.020
 DFW  plan-2  C22  0.020
 DFW  plan-2  C17  0.020
 DFW  plan-2  C1   0.020
 DFW  plan-2  C18  0.020
 DFW  plan-2  H19  0.020
 DFW  plan-2  H20  0.020
 DFW  plan-2  H21  0.020
 DFW  plan-2  H22  0.020
 DFW  plan-2  H17  0.020
 DFW  plan-3  C2   0.020
 DFW  plan-3  C10  0.020
 DFW  plan-3  C11  0.020
 DFW  plan-3  N1   0.020
 DFW  plan-3  C6   0.020
 DFW  plan-3  O6   0.020
 DFW  plan-3  C5   0.020
 DFW  plan-3  C4   0.020
 DFW  plan-3  N3   0.020
 DFW  plan-3  C1   0.020
 DFW  plan-3  C18  0.020
 DFW  plan-3  H2   0.020
 DFW  plan-3  N9   0.020
 DFW  plan-4  C4   0.020
 DFW  plan-4  C8   0.020
 DFW  plan-4  H9   0.020
 DFW  plan-4  N9   0.020
 DFW  plan-5  C23  0.020
 DFW  plan-5  C8   0.020
 DFW  plan-5  O24  0.020
 DFW  plan-5  O3   0.020

