# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 06:50:38 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNc1ncnc2[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
 DFZ  DFZ  2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol  ligand  43  25  .  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_DFZ
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
 DFZ  C2    C  CR16  0   0.036  -3.4999   0.0335   2.1651
 DFZ  C10   C  CR5   0   0.362  -0.9990   0.0017  -1.4563
 DFZ  C11   C  CR6   0   0.038  -0.5651  -0.0061  -2.8521
 DFZ  C12   C  CR16  0  -0.311  -1.2673   0.7234  -3.8150
 DFZ  C13   C  CR16  0  -0.241  -0.8625   0.7146  -5.1416
 DFZ  C14   C  CR16  0  -0.264   0.2507  -0.0191  -5.5284
 DFZ  C15   C  CR16  0  -0.239   0.9528  -0.7506  -4.5781
 DFZ  C16   C  CR16  0  -0.301   0.5473  -0.7496  -3.2530
 DFZ  C19   C  CR16  0  -0.329   1.8469  -1.0517   0.5296
 DFZ  C20   C  CR16  0  -0.228   3.2283  -1.0497   0.6642
 DFZ  C21   C  CR16  0  -0.266   3.9832  -0.0364   0.0898
 DFZ  C22   C  CR16  0  -0.238   3.3470   0.9787  -0.6144
 DFZ  N1    N  N     0  -0.457  -3.6584   0.0396   0.8577
 DFZ  C6    C  CR56  0   0.458  -2.4944   0.0263   0.2022
 DFZ  C5    C  CR56  0  -0.078  -1.2216  -0.0084   0.7789
 DFZ  C4    C  CR6   0   0.458  -1.2023   0.0302   2.1944
 DFZ  N3    N  N     0  -0.490  -2.3621   0.0394   2.8565
 DFZ  N90   N  NR15  0  -0.726  -2.3379   0.0440  -1.1402
 DFZ  C17   C  CR16  0  -0.289   1.9657   0.9843  -0.7370
 DFZ  C1    C  CR5   0  -0.036  -0.2682  -0.0267  -0.2893
 DFZ  C18   C  CR6   0  -0.056   1.1972  -0.0316  -0.1675
 DFZ  C23   C  CH2   0  -0.184   1.3493  -0.3994   4.8087
 DFZ  C8    C  CH2   0  -0.291   0.0204   0.1454   4.3329
 DFZ  O24   O  OH1   0  -0.671   2.3858   0.3468   4.2066
 DFZ  H2    H  HCR6  0   0.244  -4.4077   0.0335   2.7603
 DFZ  H12   H  HCR6  0   0.257  -2.1262   1.3187  -3.5295
 DFZ  H13   H  HCR6  0   0.260  -1.4154   1.2904  -5.8721
 DFZ  H14   H  HCR6  0   0.259   0.5680  -0.0233  -6.5628
 DFZ  H15   H  HCR6  0   0.259   1.8166  -1.3330  -4.8714
 DFZ  H16   H  HCR6  0   0.259   1.0895  -1.3434  -2.5293
 DFZ  H19   H  HCR6  0   0.260   1.2674  -1.8580   0.9633
 DFZ  H20   H  HCR6  0   0.257   3.7140  -1.8467   1.2122
 DFZ  H21   H  HCR6  0   0.256   5.0607  -0.0357   0.1915
 DFZ  H22   H  HCR6  0   0.257   3.9276   1.7742  -1.0634
 DFZ  H9    H  HNH1  0   0.407   0.8025   0.1796   2.3896
 DFZ  H90   H  HNR5  0   0.414  -3.0938  -0.0095  -1.8050
 DFZ  H17   H  HCR6  0   0.249   1.4739   1.7866  -1.2723
 DFZ  H231  H  HCH2  0   0.212   1.4163  -1.4612   4.5464
 DFZ  H232  H  HCH2  0   0.213   1.3794  -0.3303   5.9026
 DFZ  H8C1  H  HCH2  0   0.250  -0.7795  -0.4390   4.7852
 DFZ  H8C2  H  HCH2  0   0.235  -0.1092   1.1801   4.6709
 DFZ  H24   H  HOH1  0   0.459   3.1968  -0.1667   4.2465
 DFZ  N9    N  NH1   0  -0.665  -0.0608   0.0525   2.8942

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
 DFZ  C2   N1    aromatic  1.317  0.020  1.317
 DFZ  C2   N3    aromatic  1.331  0.020  1.331
 DFZ  C2   H2    single    0.930  0.020  1.080
 DFZ  C10  C11   single    1.462  0.020  1.462
 DFZ  C10  N90   aromatic  1.376  0.020  1.376
 DFZ  C10  C1    aromatic  1.377  0.020  1.377
 DFZ  C11  C12   aromatic  1.397  0.020  1.397
 DFZ  C11  C16   aromatic  1.397  0.020  1.397
 DFZ  C12  C13   aromatic  1.387  0.020  1.387
 DFZ  C12  H12   single    0.930  0.020  1.080
 DFZ  C13  C14   aromatic  1.388  0.020  1.388
 DFZ  C13  H13   single    0.930  0.020  1.080
 DFZ  C14  C15   aromatic  1.390  0.020  1.390
 DFZ  C14  H14   single    0.930  0.020  1.080
 DFZ  C15  C16   aromatic  1.386  0.020  1.386
 DFZ  C15  H15   single    0.930  0.020  1.080
 DFZ  C16  H16   single    0.930  0.020  1.080
 DFZ  C19  C20   aromatic  1.388  0.020  1.388
 DFZ  C19  C18   aromatic  1.396  0.020  1.396
 DFZ  C19  H19   single    0.930  0.020  1.080
 DFZ  C20  C21   aromatic  1.388  0.020  1.388
 DFZ  C20  H20   single    0.930  0.020  1.080
 DFZ  C21  C22   aromatic  1.390  0.020  1.390
 DFZ  C21  H21   single    0.930  0.020  1.080
 DFZ  C22  C17   aromatic  1.387  0.020  1.387
 DFZ  C22  H22   single    0.930  0.020  1.080
 DFZ  N1   C6    aromatic  1.336  0.020  1.336
 DFZ  C6   C5    aromatic  1.398  0.020  1.398
 DFZ  C6   N90   aromatic  1.352  0.020  1.352
 DFZ  C5   C4    aromatic  1.416  0.020  1.416
 DFZ  C5   C1    aromatic  1.432  0.020  1.432
 DFZ  N9   C4    single    1.339  0.020  1.339
 DFZ  N9   C8    single    1.444  0.020  1.444
 DFZ  N9   H9    single    0.860  0.020  1.020
 DFZ  C4   N3    aromatic  1.336  0.020  1.336
 DFZ  N90  H90   single    0.860  0.020  1.020
 DFZ  C17  C18   aromatic  1.395  0.020  1.395
 DFZ  C17  H17   single    0.930  0.020  1.080
 DFZ  C1   C18   single    1.470  0.020  1.470
 DFZ  C23  C8    single    1.513  0.020  1.513
 DFZ  C23  O24   single    1.412  0.020  1.412
 DFZ  C23  H231  single    0.970  0.020  1.090
 DFZ  C23  H232  single    0.970  0.020  1.090
 DFZ  C8   H8C1  single    0.970  0.020  1.090
 DFZ  C8   H8C2  single    0.970  0.020  1.090
 DFZ  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
 DFZ  H2    C2   N3    115.46  3.000
 DFZ  H2    C2   N1    116.33  3.000
 DFZ  N3    C2   N1    128.20  3.000
 DFZ  C1    C10  N90   108.80  3.000
 DFZ  C1    C10  C11   130.65  3.000
 DFZ  N90   C10  C11   120.55  3.000
 DFZ  C16   C11  C12   118.70  3.000
 DFZ  C16   C11  C10   120.89  3.000
 DFZ  C12   C11  C10   120.41  3.000
 DFZ  H12   C12  C13   119.14  3.000
 DFZ  H12   C12  C11   120.24  3.000
 DFZ  C13   C12  C11   120.61  3.000
 DFZ  H13   C13  C14   120.19  3.000
 DFZ  H13   C13  C12   119.55  3.000
 DFZ  C14   C13  C12   120.25  3.000
 DFZ  H14   C14  C15   120.23  3.000
 DFZ  H14   C14  C13   120.24  3.000
 DFZ  C15   C14  C13   119.53  3.000
 DFZ  H15   C15  C16   119.54  3.000
 DFZ  H15   C15  C14   120.08  3.000
 DFZ  C16   C15  C14   120.38  3.000
 DFZ  H16   C16  C15   119.52  3.000
 DFZ  H16   C16  C11   119.95  3.000
 DFZ  C15   C16  C11   120.52  3.000
 DFZ  H19   C19  C18   119.66  3.000
 DFZ  H19   C19  C20   119.64  3.000
 DFZ  C18   C19  C20   120.70  3.000
 DFZ  H20   C20  C21   120.20  3.000
 DFZ  H20   C20  C19   119.65  3.000
 DFZ  C21   C20  C19   120.14  3.000
 DFZ  H21   C21  C22   120.19  3.000
 DFZ  H21   C21  C20   120.20  3.000
 DFZ  C22   C21  C20   119.61  3.000
 DFZ  H22   C22  C17   119.65  3.000
 DFZ  H22   C22  C21   120.10  3.000
 DFZ  C17   C22  C21   120.25  3.000
 DFZ  C6    N1   C2    112.47  3.000
 DFZ  N90   C6   C5    107.74  3.000
 DFZ  N90   C6   N1    126.02  3.000
 DFZ  C5    C6   N1    126.24  3.000
 DFZ  C1    C5   C4    137.47  3.000
 DFZ  C1    C5   C6    107.39  3.000
 DFZ  C4    C5   C6    115.10  3.000
 DFZ  N3    C4   N9    118.76  3.000
 DFZ  N3    C4   C5    118.94  3.000
 DFZ  N9    C4   C5    122.31  3.000
 DFZ  C4    N3   C2    118.99  3.000
 DFZ  H90   N90  C6    124.58  3.000
 DFZ  H90   N90  C10   125.19  3.000
 DFZ  C6    N90  C10   109.89  3.000
 DFZ  H17   C17  C18   119.41  3.000
 DFZ  H17   C17  C22   119.95  3.000
 DFZ  C18   C17  C22   120.64  3.000
 DFZ  C18   C1   C5    127.00  3.000
 DFZ  C18   C1   C10   126.80  3.000
 DFZ  C5    C1   C10   106.17  3.000
 DFZ  C1    C18  C17   120.84  3.000
 DFZ  C1    C18  C19   120.50  3.000
 DFZ  C17   C18  C19   118.65  3.000
 DFZ  H232  C23  H231  107.35  3.000
 DFZ  H232  C23  O24   111.83  3.000
 DFZ  H231  C23  O24   111.42  3.000
 DFZ  H232  C23  C8    108.37  3.000
 DFZ  H231  C23  C8    109.11  3.000
 DFZ  O24   C23  C8    108.69  3.000
 DFZ  H8C2  C8   H8C1  106.96  3.000
 DFZ  H8C2  C8   C23   110.29  3.000
 DFZ  H8C1  C8   C23   108.75  3.000
 DFZ  H8C2  C8   N9    111.17  3.000
 DFZ  H8C1  C8   N9    109.75  3.000
 DFZ  C23   C8   N9    109.85  3.000
 DFZ  H24   O24  C23   108.63  3.000
 DFZ  H9    N9   C8    116.27  3.000
 DFZ  H9    N9   C4    118.07  3.000
 DFZ  C8    N9   C4    124.73  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
 DFZ  CONST_01  C5   C6   N1   C2     0.00   0.0  0
 DFZ  CONST_02  N90  C6   N1   C2   180.00   0.0  0
 DFZ  CONST_03  C5   C4   N3   C2     0.00   0.0  0
 DFZ  CONST_04  C13  C12  C11  C10  180.00   0.0  0
 DFZ  CONST_05  C15  C16  C11  C10  180.00   0.0  0
 DFZ  CONST_06  N1   C6   N90  C10  180.00   0.0  0
 DFZ  CONST_07  C5   C6   N90  C10    0.00   0.0  0
 DFZ  CONST_08  C6   C5   C1   C10    0.00   0.0  0
 DFZ  CONST_09  C4   C5   C1   C10  180.00   0.0  0
 DFZ  CONST_12  C6   N90  C10  C11  180.00   0.0  0
 DFZ  CONST_13  C5   C1   C10  C11  180.00   0.0  0
 DFZ  CONST_14  C18  C1   C10  C11    0.00   0.0  0
 DFZ  CONST_15  C14  C13  C12  C11    0.00   0.0  0
 DFZ  CONST_16  C14  C15  C16  C11    0.00   0.0  0
 DFZ  CONST_19  C15  C16  C11  C12    0.00   0.0  0
 DFZ  CONST_20  C15  C14  C13  C12    0.00   0.0  0
 DFZ  CONST_21  C16  C11  C12  C13    0.00   0.0  0
 DFZ  CONST_22  C16  C15  C14  C13    0.00   0.0  0
 DFZ  CONST_25  C22  C21  C20  C19    0.00   0.0  0
 DFZ  CONST_26  C22  C17  C18  C19    0.00   0.0  0
 DFZ  CONST_28  C17  C18  C19  C20    0.00   0.0  0
 DFZ  CONST_29  C1   C18  C19  C20  180.00   0.0  0
 DFZ  CONST_30  C17  C22  C21  C20    0.00   0.0  0
 DFZ  CONST_31  C18  C19  C20  C21    0.00   0.0  0
 DFZ  CONST_32  C18  C17  C22  C21    0.00   0.0  0
 DFZ  CONST_33  C1   C18  C17  C22  180.00   0.0  0
 DFZ  CONST_34  C4   N3   C2   N1     0.00   0.0  0
 DFZ  CONST_35  C4   C5   C6   N1     0.00   0.0  0
 DFZ  CONST_36  C1   C5   C6   N1   180.00   0.0  0
 DFZ  CONST_37  N3   C2   N1   C6     0.00   0.0  0
 DFZ  CONST_38  N3   C4   C5   C6     0.00   0.0  0
 DFZ  CONST_39  C18  C1   C5   C6   180.00   0.0  0
 DFZ  CONST_40  C1   C10  N90  C6     0.00   0.0  0
 DFZ  CONST_41  N90  C10  C1   C5     0.00   0.0  0
 DFZ  CONST_43  N90  C6   C5   C4   180.00   0.0  0
 DFZ  CONST_44  C18  C1   C5   C4     0.00   0.0  0
 DFZ  CONST_45  C1   C5   C4   N3   180.00   0.0  0
 DFZ  CONST_46  C18  C1   C10  N90  180.00   0.0  0
 DFZ  CONST_47  C1   C5   C6   N90    0.00   0.0  0
 DFZ  CONST_48  N9   C4   N3   C2   180.00   0.0  0
 DFZ  CONST_49  N9   C4   C5   C6   180.00   0.0  0
 DFZ  CONST_50  C1   C5   C4   N9     0.00   0.0  0
 DFZ  CONST_51  H12  C12  C11  C10    0.00   0.0  0
 DFZ  CONST_52  H16  C16  C11  C10    0.00   0.0  0
 DFZ  CONST_53  H90  N90  C10  C11    0.00   0.0  0
 DFZ  CONST_54  H13  C13  C12  C11  180.00   0.0  0
 DFZ  CONST_55  H15  C15  C16  C11  180.00   0.0  0
 DFZ  CONST_56  H14  C14  C13  C12  180.00   0.0  0
 DFZ  CONST_57  H21  C21  C20  C19  180.00   0.0  0
 DFZ  CONST_58  H17  C17  C18  C19  180.00   0.0  0
 DFZ  CONST_59  H22  C22  C21  C20  180.00   0.0  0
 DFZ  CONST_60  H19  C19  C20  C21  180.00   0.0  0
 DFZ  CONST_61  H20  C20  C21  C22  180.00   0.0  0
 DFZ  CONST_62  H2   C2   N1   C6   180.00   0.0  0
 DFZ  CONST_63  C8   N9   C4   C5   180.00   0.0  0
 DFZ  CONST_64  C8   N9   C4   N3     0.00   0.0  0
 DFZ  CONST_65  H9   N9   C4   C5     0.00   0.0  0
 DFZ  Var_01    C23  C8   N9   C4   157.38  30.0  3
 DFZ  Var_02    O24  C23  C8   N9    59.04  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
 DFZ  plan-1  C10  0.020
 DFZ  plan-1  C11  0.020
 DFZ  plan-1  C12  0.020
 DFZ  plan-1  C13  0.020
 DFZ  plan-1  C14  0.020
 DFZ  plan-1  C15  0.020
 DFZ  plan-1  C16  0.020
 DFZ  plan-1  H12  0.020
 DFZ  plan-1  H13  0.020
 DFZ  plan-1  H14  0.020
 DFZ  plan-1  H15  0.020
 DFZ  plan-1  H16  0.020
 DFZ  plan-2  C19  0.020
 DFZ  plan-2  C20  0.020
 DFZ  plan-2  C21  0.020
 DFZ  plan-2  C22  0.020
 DFZ  plan-2  C17  0.020
 DFZ  plan-2  C1   0.020
 DFZ  plan-2  C18  0.020
 DFZ  plan-2  H19  0.020
 DFZ  plan-2  H20  0.020
 DFZ  plan-2  H21  0.020
 DFZ  plan-2  H22  0.020
 DFZ  plan-2  H17  0.020
 DFZ  plan-3  C2   0.020
 DFZ  plan-3  C10  0.020
 DFZ  plan-3  C11  0.020
 DFZ  plan-3  N1   0.020
 DFZ  plan-3  C6   0.020
 DFZ  plan-3  C5   0.020
 DFZ  plan-3  C4   0.020
 DFZ  plan-3  N3   0.020
 DFZ  plan-3  N90  0.020
 DFZ  plan-3  C1   0.020
 DFZ  plan-3  C18  0.020
 DFZ  plan-3  H2   0.020
 DFZ  plan-3  H90  0.020
 DFZ  plan-3  N9   0.020
 DFZ  plan-4  C4   0.020
 DFZ  plan-4  C8   0.020
 DFZ  plan-4  H9   0.020
 DFZ  plan-4  N9   0.020

