# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 06:38:51 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 DF1  DF1  (2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol  ligand  46  26  .  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_DF1
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
 DF1  C17   C  CR16  0  -0.287   1.9613   0.9729  -0.8489
 DF1  C18   C  CR16  0  -0.239   3.3303   0.9531  -0.6292
 DF1  C19   C  CR16  0  -0.265   3.9082  -0.0833   0.0942
 DF1  C20   C  CR16  0  -0.224   3.1082  -1.1031   0.5896
 DF1  C21   C  CR16  0  -0.337   1.7397  -1.0910   0.3571
 DF1  C15   C  CR6   0  -0.053   1.1481  -0.0496  -0.3597
 DF1  C7    C  CR5   0  -0.042  -0.3050  -0.0284  -0.5827
 DF1  C6    C  CR56  0  -0.072  -1.3296   0.0055   0.4168
 DF1  C4    C  CR6   0   0.456  -1.4091   0.0571   1.8297
 DF1  N10   N  NH1   0  -0.676  -0.3230   0.1098   2.6126
 DF1  C11   C  CH2   0  -0.270  -0.3619   0.0532   4.0545
 DF1  C12   C  CH1   0  -0.011   0.9611   0.5415   4.6344
 DF1  C14   C  CH3   0  -0.688   0.9539   0.4366   6.1501
 DF1  O13   O  OH1   0  -0.657   2.0593  -0.1350   4.0519
 DF1  N3    N  N     0  -0.490  -2.6129   0.0766   2.4087
 DF1  C2    C  CR16  0   0.037  -3.6993   0.0879   1.6392
 DF1  N1    N  N     0  -0.457  -3.7654   0.0877   0.3240
 DF1  C5    C  CR56  0   0.457  -2.5586   0.0528  -0.2479
 DF1  N9    N  NR15  0  -0.727  -2.3091   0.0617  -1.5762
 DF1  C8    C  CR5   0   0.363  -0.9516   0.0031  -1.7980
 DF1  C16   C  CR6   0   0.040  -0.4183  -0.0130  -3.1586
 DF1  C22   C  CR16  0  -0.311  -1.0408   0.7207  -4.1718
 DF1  C23   C  CR16  0  -0.241  -0.5390   0.7064  -5.4648
 DF1  C24   C  CR16  0  -0.264   0.5935  -0.0375  -5.7673
 DF1  C25   C  CR16  0  -0.239   1.2172  -0.7729  -4.7669
 DF1  C26   C  CR16  0  -0.302   0.7148  -0.7658  -3.4755
 DF1  H17   H  HCR6  0   0.248   1.5141   1.7916  -1.3987
 DF1  H18   H  HCR6  0   0.257   3.9469   1.7539  -1.0167
 DF1  H19   H  HCR6  0   0.256   4.9756  -0.0934   0.2724
 DF1  H20   H  HCR6  0   0.256   3.5491  -1.9163   1.1511
 DF1  H21   H  HCR6  0   0.264   1.1274  -1.9060   0.7259
 DF1  H10   H  HNH1  0   0.412   0.5814  -0.0252   2.1870
 DF1  H111  H  HCH2  0   0.226  -0.5688  -0.9673   4.4040
 DF1  H112  H  HCH2  0   0.247  -1.1703   0.6826   4.4261
 DF1  H12   H  HCH1  0   0.233   1.0906   1.5898   4.3496
 DF1  H141  H  HCH3  0   0.244   1.8898   0.8058   6.5693
 DF1  H142  H  HCH3  0   0.233   0.1408   1.0263   6.5749
 DF1  H143  H  HCH3  0   0.226   0.8196  -0.5980   6.4755
 DF1  H13   H  HOH1  0   0.445   2.0229  -1.0615   4.3150
 DF1  H2    H  HCR6  0   0.244  -4.6468   0.1031   2.1686
 DF1  H9    H  HNR5  0   0.414  -3.0182   0.0227  -2.2917
 DF1  H22   H  HCR6  0   0.257  -1.9128   1.3243  -3.9510
 DF1  H23   H  HCR6  0   0.260  -1.0308   1.2862  -6.2347
 DF1  H24   H  HCR6  0   0.259   0.9860  -0.0467  -6.7756
 DF1  H25   H  HCR6  0   0.259   2.0958  -1.3627  -4.9936
 DF1  H26   H  HCR6  0   0.259   1.1992  -1.3602  -2.7123

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
 DF1  C17  C18   aromatic  1.387  0.020  1.387
 DF1  C17  C15   aromatic  1.395  0.020  1.395
 DF1  C17  H17   single    0.930  0.020  1.080
 DF1  C18  C19   aromatic  1.390  0.020  1.390
 DF1  C18  H18   single    0.930  0.020  1.080
 DF1  C19  C20   aromatic  1.388  0.020  1.388
 DF1  C19  H19   single    0.930  0.020  1.080
 DF1  C20  C21   aromatic  1.388  0.020  1.388
 DF1  C20  H20   single    0.930  0.020  1.080
 DF1  C21  C15   aromatic  1.396  0.020  1.396
 DF1  C21  H21   single    0.930  0.020  1.080
 DF1  C15  C7    single    1.470  0.020  1.470
 DF1  C7   C6    aromatic  1.432  0.020  1.432
 DF1  C7   C8    aromatic  1.377  0.020  1.377
 DF1  C6   C4    aromatic  1.416  0.020  1.416
 DF1  C6   C5    aromatic  1.398  0.020  1.398
 DF1  C4   N10   single    1.340  0.020  1.340
 DF1  C4   N3    aromatic  1.336  0.020  1.336
 DF1  N10  C11   single    1.444  0.020  1.444
 DF1  N10  H10   single    0.860  0.020  1.020
 DF1  C11  C12   single    1.525  0.020  1.525
 DF1  C11  H111  single    0.970  0.020  1.090
 DF1  C11  H112  single    0.970  0.020  1.090
 DF1  C12  C14   single    1.519  0.020  1.519
 DF1  C12  O13   single    1.415  0.020  1.415
 DF1  C12  H12   single    0.970  0.020  1.090
 DF1  C14  H141  single    0.970  0.020  1.090
 DF1  C14  H142  single    0.970  0.020  1.090
 DF1  C14  H143  single    0.970  0.020  1.090
 DF1  O13  H13   single    0.850  0.020  0.980
 DF1  N3   C2    aromatic  1.331  0.020  1.331
 DF1  C2   N1    aromatic  1.317  0.020  1.317
 DF1  C2   H2    single    0.930  0.020  1.080
 DF1  N1   C5    aromatic  1.336  0.020  1.336
 DF1  C5   N9    aromatic  1.352  0.020  1.352
 DF1  N9   C8    aromatic  1.377  0.020  1.377
 DF1  N9   H9    single    0.860  0.020  1.020
 DF1  C8   C16   single    1.462  0.020  1.462
 DF1  C16  C22   aromatic  1.397  0.020  1.397
 DF1  C16  C26   aromatic  1.397  0.020  1.397
 DF1  C22  C23   aromatic  1.387  0.020  1.387
 DF1  C22  H22   single    0.930  0.020  1.080
 DF1  C23  C24   aromatic  1.388  0.020  1.388
 DF1  C23  H23   single    0.930  0.020  1.080
 DF1  C24  C25   aromatic  1.389  0.020  1.389
 DF1  C24  H24   single    0.930  0.020  1.080
 DF1  C25  C26   aromatic  1.386  0.020  1.386
 DF1  C25  H25   single    0.930  0.020  1.080
 DF1  C26  H26   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
 DF1  H17   C17  C15   119.44  3.000
 DF1  H17   C17  C18   119.94  3.000
 DF1  C15   C17  C18   120.62  3.000
 DF1  H18   C18  C19   120.08  3.000
 DF1  H18   C18  C17   119.67  3.000
 DF1  C19   C18  C17   120.25  3.000
 DF1  H19   C19  C20   120.19  3.000
 DF1  H19   C19  C18   120.19  3.000
 DF1  C20   C19  C18   119.62  3.000
 DF1  H20   C20  C21   119.68  3.000
 DF1  H20   C20  C19   120.18  3.000
 DF1  C21   C20  C19   120.14  3.000
 DF1  H21   C21  C15   119.75  3.000
 DF1  H21   C21  C20   119.56  3.000
 DF1  C15   C21  C20   120.69  3.000
 DF1  C7    C15  C21   120.50  3.000
 DF1  C7    C15  C17   120.82  3.000
 DF1  C21   C15  C17   118.68  3.000
 DF1  C8    C7   C6    106.23  3.000
 DF1  C8    C7   C15   126.75  3.000
 DF1  C6    C7   C15   126.99  3.000
 DF1  C5    C6   C4    115.07  3.000
 DF1  C5    C6   C7    107.34  3.000
 DF1  C4    C6   C7    137.52  3.000
 DF1  N3    C4   N10   118.47  3.000
 DF1  N3    C4   C6    118.92  3.000
 DF1  N10   C4   C6    122.61  3.000
 DF1  H10   N10  C11   116.13  3.000
 DF1  H10   N10  C4    118.36  3.000
 DF1  C11   N10  C4    124.07  3.000
 DF1  H112  C11  H111  106.76  3.000
 DF1  H112  C11  C12   109.21  3.000
 DF1  H111  C11  C12   109.88  3.000
 DF1  H112  C11  N10   109.75  3.000
 DF1  H111  C11  N10   111.06  3.000
 DF1  C12   C11  N10   110.11  3.000
 DF1  H12   C12  O13   105.01  3.000
 DF1  H12   C12  C14   109.05  3.000
 DF1  O13   C12  C14   112.41  3.000
 DF1  H12   C12  C11   108.09  3.000
 DF1  O13   C12  C11   111.32  3.000
 DF1  C14   C12  C11   110.68  3.000
 DF1  H143  C14  H142  107.72  3.000
 DF1  H143  C14  H141  108.16  3.000
 DF1  H142  C14  H141  107.90  3.000
 DF1  H143  C14  C12   111.28  3.000
 DF1  H142  C14  C12   110.78  3.000
 DF1  H141  C14  C12   110.87  3.000
 DF1  H13   O13  C12   108.53  3.000
 DF1  C2    N3   C4    119.01  3.000
 DF1  H2    C2   N1    116.31  3.000
 DF1  H2    C2   N3    115.50  3.000
 DF1  N1    C2   N3    128.19  3.000
 DF1  C5    N1   C2    112.47  3.000
 DF1  N9    C5   N1    125.97  3.000
 DF1  N9    C5   C6    107.77  3.000
 DF1  N1    C5   C6    126.26  3.000
 DF1  H9    N9   C8    125.28  3.000
 DF1  H9    N9   C5    124.57  3.000
 DF1  C8    N9   C5    109.88  3.000
 DF1  C16   C8   N9    120.68  3.000
 DF1  C16   C8   C7    130.54  3.000
 DF1  N9    C8   C7    108.78  3.000
 DF1  C26   C16  C22   118.68  3.000
 DF1  C26   C16  C8    120.88  3.000
 DF1  C22   C16  C8    120.44  3.000
 DF1  H22   C22  C23   119.14  3.000
 DF1  H22   C22  C16   120.23  3.000
 DF1  C23   C22  C16   120.62  3.000
 DF1  H23   C23  C24   120.19  3.000
 DF1  H23   C23  C22   119.56  3.000
 DF1  C24   C23  C22   120.25  3.000
 DF1  H24   C24  C25   120.24  3.000
 DF1  H24   C24  C23   120.23  3.000
 DF1  C25   C24  C23   119.53  3.000
 DF1  H25   C25  C26   119.50  3.000
 DF1  H25   C25  C24   120.13  3.000
 DF1  C26   C25  C24   120.37  3.000
 DF1  H26   C26  C25   119.50  3.000
 DF1  H26   C26  C16   119.95  3.000
 DF1  C25   C26  C16   120.55  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
 DF1  CONST_01  C20  C19  C18  C17     0.00   0.0  0
 DF1  CONST_02  C20  C21  C15  C17     0.00   0.0  0
 DF1  CONST_05  C21  C15  C17  C18     0.00   0.0  0
 DF1  CONST_06  C7   C15  C17  C18   180.00   0.0  0
 DF1  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 DF1  CONST_08  C15  C17  C18  C19     0.00   0.0  0
 DF1  CONST_09  C15  C21  C20  C19     0.00   0.0  0
 DF1  CONST_10  C7   C15  C21  C20   180.00   0.0  0
 DF1  CONST_13  C4   C6   C7   C15     0.00   0.0  0
 DF1  CONST_14  C5   C6   C7   C15   180.00   0.0  0
 DF1  CONST_15  N9   C8   C7   C15   180.00   0.0  0
 DF1  CONST_16  C16  C8   C7   C15     0.00   0.0  0
 DF1  CONST_17  N3   C4   C6   C7    180.00   0.0  0
 DF1  CONST_18  N1   C5   C6   C7    180.00   0.0  0
 DF1  CONST_19  N9   C5   C6   C7      0.00   0.0  0
 DF1  CONST_20  C5   N9   C8   C7      0.00   0.0  0
 DF1  CONST_23  N9   C8   C7   C6      0.00   0.0  0
 DF1  CONST_24  C16  C8   C7   C6    180.00   0.0  0
 DF1  CONST_25  C2   N3   C4   C6      0.00   0.0  0
 DF1  CONST_26  C2   N1   C5   C6      0.00   0.0  0
 DF1  CONST_27  C8   N9   C5   C6      0.00   0.0  0
 DF1  CONST_28  C8   C7   C6   C4    180.00   0.0  0
 DF1  CONST_29  N1   C5   C6   C4      0.00   0.0  0
 DF1  CONST_30  N9   C5   C6   C4    180.00   0.0  0
 DF1  CONST_31  N1   C2   N3   C4      0.00   0.0  0
 DF1  CONST_32  C5   C6   C4   N3      0.00   0.0  0
 DF1  CONST_33  C5   N1   C2   N3      0.00   0.0  0
 DF1  CONST_34  N9   C5   N1   C2    180.00   0.0  0
 DF1  CONST_35  C8   N9   C5   N1    180.00   0.0  0
 DF1  CONST_36  C8   C7   C6   C5      0.00   0.0  0
 DF1  CONST_37  C16  C8   N9   C5    180.00   0.0  0
 DF1  CONST_40  C23  C22  C16  C8    180.00   0.0  0
 DF1  CONST_41  C25  C26  C16  C8    180.00   0.0  0
 DF1  CONST_42  C24  C23  C22  C16     0.00   0.0  0
 DF1  CONST_43  C24  C25  C26  C16     0.00   0.0  0
 DF1  CONST_44  C25  C26  C16  C22     0.00   0.0  0
 DF1  CONST_45  C25  C24  C23  C22     0.00   0.0  0
 DF1  CONST_46  C26  C16  C22  C23     0.00   0.0  0
 DF1  CONST_47  C26  C25  C24  C23     0.00   0.0  0
 DF1  CONST_48  N10  C4   C6   C7      0.00   0.0  0
 DF1  CONST_49  C5   C6   C4   N10   180.00   0.0  0
 DF1  CONST_50  C2   N3   C4   N10   180.00   0.0  0
 DF1  CONST_51  H19  C19  C18  C17   180.00   0.0  0
 DF1  CONST_52  H21  C21  C15  C17   180.00   0.0  0
 DF1  CONST_53  H20  C20  C19  C18   180.00   0.0  0
 DF1  CONST_54  H17  C17  C18  C19   180.00   0.0  0
 DF1  CONST_55  H18  C18  C19  C20   180.00   0.0  0
 DF1  CONST_56  H9   N9   C8   C7    180.00   0.0  0
 DF1  CONST_57  H2   C2   N3   C4    180.00   0.0  0
 DF1  CONST_58  H22  C22  C16  C8      0.00   0.0  0
 DF1  CONST_59  H26  C26  C16  C8      0.00   0.0  0
 DF1  CONST_60  H23  C23  C22  C16   180.00   0.0  0
 DF1  CONST_61  H25  C25  C26  C16   180.00   0.0  0
 DF1  CONST_62  H24  C24  C23  C22   180.00   0.0  0
 DF1  CONST_63  C11  N10  C4   C6    180.00   0.0  0
 DF1  CONST_64  N3   C4   N10  C11     0.00   0.0  0
 DF1  CONST_65  H10  N10  C4   C6      0.00   0.0  0
 DF1  Var_01    C12  C11  N10  C4   -163.41  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
 DF1  chir_01  C12  C11  C14  O13  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
 DF1  plan-1  C17  0.020
 DF1  plan-1  C18  0.020
 DF1  plan-1  C19  0.020
 DF1  plan-1  C20  0.020
 DF1  plan-1  C21  0.020
 DF1  plan-1  C15  0.020
 DF1  plan-1  C7   0.020
 DF1  plan-1  H17  0.020
 DF1  plan-1  H18  0.020
 DF1  plan-1  H19  0.020
 DF1  plan-1  H20  0.020
 DF1  plan-1  H21  0.020
 DF1  plan-2  C8   0.020
 DF1  plan-2  C16  0.020
 DF1  plan-2  C22  0.020
 DF1  plan-2  C23  0.020
 DF1  plan-2  C24  0.020
 DF1  plan-2  C25  0.020
 DF1  plan-2  C26  0.020
 DF1  plan-2  H22  0.020
 DF1  plan-2  H23  0.020
 DF1  plan-2  H24  0.020
 DF1  plan-2  H25  0.020
 DF1  plan-2  H26  0.020
 DF1  plan-3  C15  0.020
 DF1  plan-3  C7   0.020
 DF1  plan-3  C6   0.020
 DF1  plan-3  C4   0.020
 DF1  plan-3  N10  0.020
 DF1  plan-3  N3   0.020
 DF1  plan-3  C2   0.020
 DF1  plan-3  N1   0.020
 DF1  plan-3  C5   0.020
 DF1  plan-3  N9   0.020
 DF1  plan-3  C8   0.020
 DF1  plan-3  C16  0.020
 DF1  plan-3  H2   0.020
 DF1  plan-3  H9   0.020
 DF1  plan-4  C4   0.020
 DF1  plan-4  N10  0.020
 DF1  plan-4  C11  0.020
 DF1  plan-4  H10  0.020

