# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 11:36:32 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: (2R)-3-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)CNc1ncnc2[nH]c(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
 DF2  DF2  (2R)-3-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,2-diol  ligand  47  27  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DF2
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
 DF2  C2    C  CR16  0   0.036   3.3652   3.1085  -1.9398
 DF2  C10   C  CR5   0   0.362   5.5132  -0.6637  -1.2161
 DF2  C11   C  CR6   0   0.038   6.5129  -1.7297  -1.2597
 DF2  C12   C  CR16  0  -0.310   7.1578  -2.0437  -2.4587
 DF2  C13   C  CR16  0  -0.241   8.1160  -3.0455  -2.5045
 DF2  C14   C  CR16  0  -0.264   8.4428  -3.7528  -1.3554
 DF2  C15   C  CR16  0  -0.240   7.8092  -3.4449  -0.1576
 DF2  C16   C  CR16  0  -0.301   6.8566  -2.4397  -0.1068
 DF2  C19   C  CR16  0  -0.290   3.5056  -2.8368   0.0267
 DF2  C20   C  CR16  0  -0.238   2.9763  -3.7654   0.9103
 DF2  C21   C  CR16  0  -0.266   2.7205  -3.4107   2.2293
 DF2  C22   C  CR16  0  -0.225   3.0033  -2.1220   2.6602
 DF2  N1    N  N     0  -0.455   4.4662   2.5084  -2.3416
 DF2  C26   C  CH2   0  -0.141   0.5911   1.3961   3.0606
 DF2  C6    C  CR56  0   0.459   4.6336   1.3127  -1.7704
 DF2  C5    C  CR56  0  -0.076   3.7831   0.7172  -0.8340
 DF2  O27   O  OH1   0  -0.671  -0.1757   1.0759   4.1975
 DF2  C4    C  CR6   0   0.461   2.6155   1.4570  -0.5291
 DF2  N3    N  N     0  -0.490   2.4443   2.6557  -1.0912
 DF2  N90   N  NR15  0  -0.727   5.6593   0.4620  -1.9948
 DF2  C17   C  CR16  0  -0.328   3.5440  -1.1962   1.7789
 DF2  C1    C  CR5   0  -0.037   4.3542  -0.5476  -0.4816
 DF2  C18   C  CR6   0  -0.055   3.7976  -1.5398   0.4499
 DF2  C23   C  CH1   0  -0.037  -0.2409   1.1371   1.8197
 DF2  C8    C  CH2   0  -0.304   0.4277   1.6883   0.5653
 DF2  O24   O  OH1   0  -0.658  -0.4535  -0.2552   1.7224
 DF2  H2    H  HCR6  0   0.245   3.1721   4.0917  -2.3570
 DF2  H12   H  HCR6  0   0.256   6.9011  -1.5159  -3.3694
 DF2  H13   H  HCR6  0   0.260   8.6040  -3.2756  -3.4427
 DF2  H14   H  HCR6  0   0.260   9.1886  -4.5357  -1.3910
 DF2  H15   H  HCR6  0   0.260   8.0651  -3.9837   0.7455
 DF2  H16   H  HCR6  0   0.259   6.3882  -2.1955   0.8372
 DF2  H19   H  HCR6  0   0.248   3.6928  -3.1167  -1.0026
 DF2  H20   H  HCR6  0   0.257   2.7545  -4.7676   0.5668
 DF2  H21   H  HCR6  0   0.257   2.3024  -4.1355   2.9159
 DF2  H22   H  HCR6  0   0.255   2.8096  -1.8364   3.6860
 DF2  H262  H  HCH2  0   0.198   1.5136   0.8024   3.0171
 DF2  H27   H  HOH1  0   0.454   0.3787   1.1964   4.9733
 DF2  H90   H  HNR5  0   0.415   6.4569   0.6670  -2.5767
 DF2  H17   H  HCR6  0   0.258   3.7828  -0.1985   2.1285
 DF2  H23   H  HCH1  0   0.231  -1.1927   1.6765   1.9292
 DF2  H8C1  H  HCH2  0   0.246  -0.2573   1.5893  -0.2854
 DF2  H8C2  H  HCH2  0   0.249   0.6135   2.7551   0.6892
 DF2  H24   H  HOH1  0   0.453  -1.0928  -0.4173   1.0210
 DF2  N9    N  NH1   0  -0.666   1.6739   1.0040   0.3119
 DF2  H261  H  HCH2  0   0.197   0.8885   2.4526   3.0574
 DF2  HN1   H  HNH1  0   0.405   1.7174   0.0354   0.5895

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
 DF2  C2   N1    aromatic  1.317  0.020  1.317
 DF2  C2   N3    aromatic  1.332  0.020  1.332
 DF2  C2   H2    single    0.930  0.020  1.080
 DF2  C10  C11   single    1.462  0.020  1.462
 DF2  C10  N90   aromatic  1.377  0.020  1.377
 DF2  C10  C1    aromatic  1.377  0.020  1.377
 DF2  C11  C12   aromatic  1.397  0.020  1.397
 DF2  C11  C16   aromatic  1.397  0.020  1.397
 DF2  C12  C13   aromatic  1.387  0.020  1.387
 DF2  C12  H12   single    0.930  0.020  1.080
 DF2  C13  C14   aromatic  1.388  0.020  1.388
 DF2  C13  H13   single    0.930  0.020  1.080
 DF2  C14  C15   aromatic  1.390  0.020  1.390
 DF2  C14  H14   single    0.930  0.020  1.080
 DF2  C15  C16   aromatic  1.386  0.020  1.386
 DF2  C15  H15   single    0.930  0.020  1.080
 DF2  C16  H16   single    0.930  0.020  1.080
 DF2  C19  C20   aromatic  1.387  0.020  1.387
 DF2  C19  C18   aromatic  1.395  0.020  1.395
 DF2  C19  H19   single    0.930  0.020  1.080
 DF2  C20  C21   aromatic  1.390  0.020  1.390
 DF2  C20  H20   single    0.930  0.020  1.080
 DF2  C21  C22   aromatic  1.388  0.020  1.388
 DF2  C21  H21   single    0.930  0.020  1.080
 DF2  C22  C17   aromatic  1.388  0.020  1.388
 DF2  C22  H22   single    0.930  0.020  1.080
 DF2  N1   C6    aromatic  1.336  0.020  1.336
 DF2  C26  O27   single    1.408  0.020  1.408
 DF2  C26  C23   single    1.516  0.020  1.516
 DF2  C26  H261  single    0.970  0.020  1.090
 DF2  C26  H262  single    0.970  0.020  1.090
 DF2  C6   C5    aromatic  1.398  0.020  1.398
 DF2  C6   N90   aromatic  1.351  0.020  1.351
 DF2  C5   C4    aromatic  1.415  0.020  1.415
 DF2  C5   C1    aromatic  1.432  0.020  1.432
 DF2  O27  H27   single    0.850  0.020  0.980
 DF2  N9   C4    single    1.341  0.020  1.341
 DF2  N9   C8    single    1.444  0.020  1.444
 DF2  C4   N3    aromatic  1.335  0.020  1.335
 DF2  N90  H90   single    0.860  0.020  1.020
 DF2  C17  C18   aromatic  1.396  0.020  1.396
 DF2  C17  H17   single    0.930  0.020  1.080
 DF2  C1   C18   single    1.470  0.020  1.470
 DF2  C23  C8    single    1.525  0.020  1.525
 DF2  C23  O24   single    1.412  0.020  1.412
 DF2  C23  H23   single    0.970  0.020  1.090
 DF2  C8   H8C1  single    0.970  0.020  1.090
 DF2  C8   H8C2  single    0.970  0.020  1.090
 DF2  O24  H24   single    0.850  0.020  0.980
 DF2  HN1  N9    single    0.860  0.020  1.020

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
 DF2  H2    C2   N3    115.46  3.000
 DF2  H2    C2   N1    116.38  3.000
 DF2  N3    C2   N1    128.15  3.000
 DF2  C1    C10  N90   108.79  3.000
 DF2  C1    C10  C11   130.76  3.000
 DF2  N90   C10  C11   120.45  3.000
 DF2  C16   C11  C12   118.71  3.000
 DF2  C16   C11  C10   120.94  3.000
 DF2  C12   C11  C10   120.34  3.000
 DF2  H12   C12  C13   119.20  3.000
 DF2  H12   C12  C11   120.16  3.000
 DF2  C13   C12  C11   120.63  3.000
 DF2  H13   C13  C14   120.21  3.000
 DF2  H13   C13  C12   119.58  3.000
 DF2  C14   C13  C12   120.21  3.000
 DF2  H14   C14  C15   120.20  3.000
 DF2  H14   C14  C13   120.24  3.000
 DF2  C15   C14  C13   119.56  3.000
 DF2  H15   C15  C16   119.54  3.000
 DF2  H15   C15  C14   120.08  3.000
 DF2  C16   C15  C14   120.38  3.000
 DF2  H16   C16  C15   119.56  3.000
 DF2  H16   C16  C11   119.93  3.000
 DF2  C15   C16  C11   120.50  3.000
 DF2  H19   C19  C18   119.49  3.000
 DF2  H19   C19  C20   119.90  3.000
 DF2  C18   C19  C20   120.60  3.000
 DF2  H20   C20  C21   119.99  3.000
 DF2  H20   C20  C19   119.73  3.000
 DF2  C21   C20  C19   120.27  3.000
 DF2  H21   C21  C22   120.23  3.000
 DF2  H21   C21  C20   120.16  3.000
 DF2  C22   C21  C20   119.61  3.000
 DF2  H22   C22  C17   119.70  3.000
 DF2  H22   C22  C21   120.19  3.000
 DF2  C17   C22  C21   120.11  3.000
 DF2  C6    N1   C2    112.48  3.000
 DF2  H262  C26  H261  107.02  3.000
 DF2  H262  C26  C23   109.64  3.000
 DF2  H261  C26  C23   108.10  3.000
 DF2  H262  C26  O27   111.51  3.000
 DF2  H261  C26  O27   111.64  3.000
 DF2  C23   C26  O27   108.85  3.000
 DF2  N90   C6   C5    107.74  3.000
 DF2  N90   C6   N1    125.99  3.000
 DF2  C5    C6   N1    126.26  3.000
 DF2  C1    C5   C4    137.54  3.000
 DF2  C1    C5   C6    107.36  3.000
 DF2  C4    C5   C6    115.05  3.000
 DF2  H27   O27  C26   108.00  3.000
 DF2  N3    C4   N9    118.51  3.000
 DF2  N3    C4   C5    118.98  3.000
 DF2  N9    C4   C5    122.51  3.000
 DF2  C4    N3   C2    119.01  3.000
 DF2  H90   N90  C6    124.62  3.000
 DF2  H90   N90  C10   125.21  3.000
 DF2  C6    N90  C10   109.90  3.000
 DF2  H17   C17  C18   119.58  3.000
 DF2  H17   C17  C22   119.68  3.000
 DF2  C18   C17  C22   120.74  3.000
 DF2  C18   C1   C5    126.94  3.000
 DF2  C18   C1   C10   126.84  3.000
 DF2  C5    C1   C10   106.20  3.000
 DF2  C1    C18  C17   120.39  3.000
 DF2  C1    C18  C19   120.96  3.000
 DF2  C17   C18  C19   118.65  3.000
 DF2  H23   C23  O24   111.13  3.000
 DF2  H23   C23  C8    106.51  3.000
 DF2  O24   C23  C8    111.47  3.000
 DF2  H23   C23  C26   108.03  3.000
 DF2  O24   C23  C26   107.91  3.000
 DF2  C8    C23  C26   111.77  3.000
 DF2  H8C2  C8   H8C1  106.44  3.000
 DF2  H8C2  C8   C23   109.58  3.000
 DF2  H8C1  C8   C23   109.37  3.000
 DF2  H8C2  C8   N9    109.67  3.000
 DF2  H8C1  C8   N9    111.10  3.000
 DF2  C23   C8   N9    110.58  3.000
 DF2  H24   O24  C23   108.43  3.000
 DF2  HN1   N9   C8    116.36  3.000
 DF2  HN1   N9   C4    117.82  3.000
 DF2  C8    N9   C4    123.76  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
 DF2  CONST_01  C5   C6   N1   C2      0.00   0.0  0
 DF2  CONST_02  N90  C6   N1   C2    180.00   0.0  0
 DF2  CONST_03  C5   C4   N3   C2      0.00   0.0  0
 DF2  CONST_04  C13  C12  C11  C10   180.00   0.0  0
 DF2  CONST_05  C15  C16  C11  C10   180.00   0.0  0
 DF2  CONST_06  N1   C6   N90  C10   180.00   0.0  0
 DF2  CONST_07  C5   C6   N90  C10     0.00   0.0  0
 DF2  CONST_08  C6   C5   C1   C10     0.00   0.0  0
 DF2  CONST_09  C4   C5   C1   C10   180.00   0.0  0
 DF2  CONST_12  C6   N90  C10  C11   180.00   0.0  0
 DF2  CONST_13  C5   C1   C10  C11   180.00   0.0  0
 DF2  CONST_14  C18  C1   C10  C11     0.00   0.0  0
 DF2  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 DF2  CONST_16  C14  C15  C16  C11     0.00   0.0  0
 DF2  CONST_19  C15  C16  C11  C12     0.00   0.0  0
 DF2  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 DF2  CONST_21  C16  C11  C12  C13     0.00   0.0  0
 DF2  CONST_22  C16  C15  C14  C13     0.00   0.0  0
 DF2  CONST_25  C22  C21  C20  C19     0.00   0.0  0
 DF2  CONST_26  C22  C17  C18  C19     0.00   0.0  0
 DF2  CONST_28  C17  C18  C19  C20     0.00   0.0  0
 DF2  CONST_29  C1   C18  C19  C20   180.00   0.0  0
 DF2  CONST_30  C17  C22  C21  C20     0.00   0.0  0
 DF2  CONST_31  C18  C19  C20  C21     0.00   0.0  0
 DF2  CONST_32  C18  C17  C22  C21     0.00   0.0  0
 DF2  CONST_33  C1   C18  C17  C22   180.00   0.0  0
 DF2  CONST_34  C4   N3   C2   N1      0.00   0.0  0
 DF2  CONST_35  C4   C5   C6   N1      0.00   0.0  0
 DF2  CONST_36  C1   C5   C6   N1    180.00   0.0  0
 DF2  CONST_37  N3   C2   N1   C6      0.00   0.0  0
 DF2  CONST_38  N3   C4   C5   C6      0.00   0.0  0
 DF2  CONST_39  C18  C1   C5   C6    180.00   0.0  0
 DF2  CONST_40  C1   C10  N90  C6      0.00   0.0  0
 DF2  CONST_41  N90  C10  C1   C5      0.00   0.0  0
 DF2  CONST_43  N90  C6   C5   C4    180.00   0.0  0
 DF2  CONST_44  C18  C1   C5   C4      0.00   0.0  0
 DF2  CONST_45  C1   C5   C4   N3    180.00   0.0  0
 DF2  CONST_46  C18  C1   C10  N90   180.00   0.0  0
 DF2  CONST_47  C1   C5   C6   N90     0.00   0.0  0
 DF2  CONST_48  N9   C4   N3   C2    180.00   0.0  0
 DF2  CONST_49  N9   C4   C5   C6    180.00   0.0  0
 DF2  CONST_50  C1   C5   C4   N9      0.00   0.0  0
 DF2  CONST_51  H12  C12  C11  C10     0.00   0.0  0
 DF2  CONST_52  H16  C16  C11  C10     0.00   0.0  0
 DF2  CONST_53  H90  N90  C10  C11     0.00   0.0  0
 DF2  CONST_54  H13  C13  C12  C11   180.00   0.0  0
 DF2  CONST_55  H15  C15  C16  C11   180.00   0.0  0
 DF2  CONST_56  H14  C14  C13  C12   180.00   0.0  0
 DF2  CONST_57  H21  C21  C20  C19   180.00   0.0  0
 DF2  CONST_58  H17  C17  C18  C19   180.00   0.0  0
 DF2  CONST_59  H22  C22  C21  C20   180.00   0.0  0
 DF2  CONST_60  H19  C19  C20  C21   180.00   0.0  0
 DF2  CONST_61  H20  C20  C21  C22   180.00   0.0  0
 DF2  CONST_62  H2   C2   N1   C6    180.00   0.0  0
 DF2  CONST_63  C8   N9   C4   C5    180.00   0.0  0
 DF2  CONST_64  C8   N9   C4   N3      0.00   0.0  0
 DF2  CONST_65  HN1  N9   C4   C5      0.00   0.0  0
 DF2  Var_01    C23  C8   N9   C4   -164.65  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DF2  chir_01  C23  C26  C8  O24  negativ

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
 DF2  plan-1  C10  0.020
 DF2  plan-1  C11  0.020
 DF2  plan-1  C12  0.020
 DF2  plan-1  C13  0.020
 DF2  plan-1  C14  0.020
 DF2  plan-1  C15  0.020
 DF2  plan-1  C16  0.020
 DF2  plan-1  H12  0.020
 DF2  plan-1  H13  0.020
 DF2  plan-1  H14  0.020
 DF2  plan-1  H15  0.020
 DF2  plan-1  H16  0.020
 DF2  plan-2  C19  0.020
 DF2  plan-2  C20  0.020
 DF2  plan-2  C21  0.020
 DF2  plan-2  C22  0.020
 DF2  plan-2  C17  0.020
 DF2  plan-2  C1   0.020
 DF2  plan-2  C18  0.020
 DF2  plan-2  H19  0.020
 DF2  plan-2  H20  0.020
 DF2  plan-2  H21  0.020
 DF2  plan-2  H22  0.020
 DF2  plan-2  H17  0.020
 DF2  plan-3  C2   0.020
 DF2  plan-3  C10  0.020
 DF2  plan-3  C11  0.020
 DF2  plan-3  N1   0.020
 DF2  plan-3  C6   0.020
 DF2  plan-3  C5   0.020
 DF2  plan-3  C4   0.020
 DF2  plan-3  N3   0.020
 DF2  plan-3  N90  0.020
 DF2  plan-3  C1   0.020
 DF2  plan-3  C18  0.020
 DF2  plan-3  H2   0.020
 DF2  plan-3  H90  0.020
 DF2  plan-3  N9   0.020
 DF2  plan-4  C4   0.020
 DF2  plan-4  C8   0.020
 DF2  plan-4  N9   0.020
 DF2  plan-4  HN1  0.020

