# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 11:28:55 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(c1F)c2cnoc2c3c[nH]c4ncc(cc34)c5ccncc5
#
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
 E71  E71  3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine  ligand  40  28  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E71
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
 E71  F2   F  F     0  -0.303  -5.5713  -1.4001   1.8171
 E71  C6   C  CR6   0   0.406  -5.1716  -0.6629   0.7767
 E71  C1   C  CR6   0   0.399  -3.9954   0.0589   0.8836
 E71  F1   F  F     0  -0.287  -3.2942  -0.0083   2.0171
 E71  C5   C  CR16  0  -0.406  -5.9194  -0.6240  -0.3810
 E71  C4   C  CR16  0  -0.242  -5.4744   0.1536  -1.4421
 E71  C3   C  CR16  0  -0.267  -4.2957   0.8755  -1.3377
 E71  C2   C  CR6   0  -0.261  -3.5378   0.8366  -0.1683
 E71  C7   C  CR5   0  -0.159  -2.2819   1.5828  -0.0331
 E71  C9   C  CR5   0   0.471  -1.0013   1.1295  -0.1740
 E71  O    O  O     0  -0.356  -0.1584   2.1425   0.0405
 E71  N1   N  N     0  -0.157  -0.8526   3.2831   0.3277
 E71  C8   C  CR15  0  -0.066  -2.1065   2.9499   0.2817
 E71  C10  C  CR5   0  -0.162  -0.4343  -0.1528  -0.4859
 E71  C16  C  CR15  0  -0.021  -1.1397  -1.2727  -0.8635
 E71  N3   N  NR15  0  -0.659  -0.2901  -2.3045  -1.0754
 E71  C15  C  CR56  0   0.484   0.9890  -1.8972  -0.8438
 E71  C11  C  CR56  0   0.067   0.9492  -0.5370  -0.4698
 E71  N2   N  N     0  -0.411   2.0681  -2.6504  -0.9527
 E71  C14  C  CR16  0  -0.113   3.2083  -2.0489  -0.6675
 E71  C13  C  CR6   0  -0.003   3.3188  -0.7021  -0.2757
 E71  C12  C  CR16  0  -0.312   2.1667   0.0698  -0.1826
 E71  C17  C  CR6   0   0.169   4.6426  -0.1288   0.0218
 E71  C21  C  CR16  0  -0.380   4.9544   1.1899  -0.3062
 E71  C20  C  CR16  0  -0.059   6.2109   1.6844   0.0019
 E71  N4   N  N     0  -0.408   7.1580   0.9697   0.5990
 E71  C19  C  CR16  0  -0.058   6.8626  -0.2866   0.9120
 E71  C18  C  CR16  0  -0.381   5.6363  -0.8766   0.6518
 E71  H4   H  HCR6  0   0.297  -6.8348  -1.1971  -0.4485
 E71  H3   H  HCR6  0   0.278  -6.0525   0.1887  -2.3548
 E71  H2   H  HCR6  0   0.271  -3.9486   1.4761  -2.1678
 E71  H5   H  HCR5  0   0.296  -2.8710   3.6874   0.4780
 E71  H8   H  HCR5  0   0.300  -2.1999  -1.4023  -1.0067
 E71  H1   H  HNR5  0   0.426  -0.5658  -3.2346  -1.3497
 E71  H7   H  HCR6  0   0.266   4.1046  -2.6504  -0.7696
 E71  H6   H  HCR6  0   0.269   2.2298   1.1052   0.1237
 E71  H12  H  HCR6  0   0.270   4.2377   1.8216  -0.8142
 E71  H11  H  HCR6  0   0.266   6.4631   2.7075  -0.2538
 E71  H10  H  HCR6  0   0.266   7.6410  -0.8594   1.4037
 E71  H9   H  HCR6  0   0.270   5.4574  -1.8981   0.9600

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
 E71  C5   C4   aromatic  1.389  0.020  1.389
 E71  C5   C6   aromatic  1.379  0.020  1.379
 E71  F2   C6   single    1.336  0.020  1.336
 E71  C4   C3   aromatic  1.386  0.020  1.386
 E71  C6   C1   aromatic  1.384  0.020  1.384
 E71  C3   C2   aromatic  1.394  0.020  1.394
 E71  C1   C2   aromatic  1.386  0.020  1.386
 E71  C1   F1   single    1.335  0.020  1.335
 E71  C2   C7   single    1.467  0.020  1.467
 E71  N3   C16  aromatic  1.353  0.020  1.353
 E71  N3   C15  aromatic  1.362  0.020  1.362
 E71  C16  C10  aromatic  1.376  0.020  1.376
 E71  C7   C9   aromatic  1.366  0.020  1.366
 E71  C7   C8   aromatic  1.414  0.020  1.414
 E71  C15  N2   aromatic  1.320  0.020  1.320
 E71  C15  C11  aromatic  1.411  0.020  1.411
 E71  C10  C9   single    1.436  0.020  1.436
 E71  C10  C11  aromatic  1.436  0.020  1.436
 E71  N2   C14  aromatic  1.320  0.020  1.320
 E71  C9   O    aromatic  1.335  0.020  1.335
 E71  C11  C12  aromatic  1.390  0.020  1.390
 E71  C8   N1   aromatic  1.298  0.020  1.298
 E71  C14  C13  aromatic  1.407  0.020  1.407
 E71  C12  C13  aromatic  1.390  0.020  1.390
 E71  O    N1   aromatic  1.366  0.020  1.366
 E71  C13  C17  single    1.473  0.020  1.473
 E71  C21  C17  aromatic  1.394  0.020  1.394
 E71  C21  C20  aromatic  1.385  0.020  1.385
 E71  C17  C18  aromatic  1.394  0.020  1.394
 E71  C20  N4   aromatic  1.328  0.020  1.328
 E71  C18  C19  aromatic  1.386  0.020  1.386
 E71  N4   C19  aromatic  1.328  0.020  1.328
 E71  C5   H4   single    0.930  0.020  1.080
 E71  C4   H3   single    0.930  0.020  1.080
 E71  C3   H2   single    0.930  0.020  1.080
 E71  C8   H5   single    0.930  0.020  1.080
 E71  C16  H8   single    0.930  0.020  1.080
 E71  N3   H1   single    0.860  0.020  1.020
 E71  C14  H7   single    0.930  0.020  1.080
 E71  C12  H6   single    0.930  0.020  1.080
 E71  C21  H12  single    0.930  0.020  1.080
 E71  C20  H11  single    0.930  0.020  1.080
 E71  C19  H10  single    0.930  0.020  1.080
 E71  C18  H9   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
 E71  C5   C6   C1   120.73  3.000
 E71  C1   C6   F2   118.80  3.000
 E71  C5   C6   F2   120.47  3.000
 E71  C2   C1   F1   119.96  3.000
 E71  F1   C1   C6   119.07  3.000
 E71  C2   C1   C6   120.97  3.000
 E71  H4   C5   C4   121.33  3.000
 E71  H4   C5   C6   119.75  3.000
 E71  C4   C5   C6   118.92  3.000
 E71  H3   C4   C3   120.10  3.000
 E71  H3   C4   C5   119.47  3.000
 E71  C3   C4   C5   120.43  3.000
 E71  H2   C3   C2   118.99  3.000
 E71  H2   C3   C4   120.28  3.000
 E71  C2   C3   C4   120.73  3.000
 E71  C7   C2   C3   121.91  3.000
 E71  C7   C2   C1   119.87  3.000
 E71  C3   C2   C1   118.22  3.000
 E71  C8   C7   C9   103.16  3.000
 E71  C8   C7   C2   128.21  3.000
 E71  C9   C7   C2   128.63  3.000
 E71  C10  C9   O    117.58  3.000
 E71  O    C9   C7   108.88  3.000
 E71  C10  C9   C7   133.54  3.000
 E71  N1   O    C9   110.27  3.000
 E71  C8   N1   O    105.62  3.000
 E71  H5   C8   N1   120.13  3.000
 E71  H5   C8   C7   127.80  3.000
 E71  N1   C8   C7   112.07  3.000
 E71  C11  C10  C16  106.21  3.000
 E71  C11  C10  C9   128.08  3.000
 E71  C16  C10  C9   125.71  3.000
 E71  H8   C16  N3   120.34  3.000
 E71  H8   C16  C10  129.68  3.000
 E71  N3   C16  C10  109.97  3.000
 E71  H1   N3   C15  125.37  3.000
 E71  H1   N3   C16  125.06  3.000
 E71  C15  N3   C16  109.57  3.000
 E71  N2   C15  C11  126.49  3.000
 E71  C11  C15  N3   107.86  3.000
 E71  N2   C15  N3   125.64  3.000
 E71  C12  C11  C15  116.79  3.000
 E71  C12  C11  C10  136.83  3.000
 E71  C15  C11  C10  106.38  3.000
 E71  C14  N2   C15  115.34  3.000
 E71  H7   C14  C13  119.50  3.000
 E71  H7   C14  N2   116.15  3.000
 E71  C13  C14  N2   124.34  3.000
 E71  C17  C13  C12  121.01  3.000
 E71  C17  C13  C14  119.96  3.000
 E71  C12  C13  C14  119.02  3.000
 E71  H6   C12  C13  120.15  3.000
 E71  H6   C12  C11  121.83  3.000
 E71  C13  C12  C11  118.01  3.000
 E71  C18  C17  C21  117.02  3.000
 E71  C18  C17  C13  121.54  3.000
 E71  C21  C17  C13  121.44  3.000
 E71  H12  C21  C20  119.79  3.000
 E71  H12  C21  C17  120.96  3.000
 E71  C20  C21  C17  119.23  3.000
 E71  H11  C20  N4   116.60  3.000
 E71  H11  C20  C21  119.70  3.000
 E71  N4   C20  C21  123.69  3.000
 E71  C19  N4   C20  117.15  3.000
 E71  H10  C19  C18  119.71  3.000
 E71  H10  C19  N4   116.55  3.000
 E71  C18  C19  N4   123.74  3.000
 E71  H9   C18  C19  119.66  3.000
 E71  H9   C18  C17  121.16  3.000
 E71  C19  C18  C17  119.17  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
 E71  CONST_01  C3   C4   C5   C6     0.00  0.0  0
 E71  CONST_02  C3   C2   C1   C6     0.00  0.0  0
 E71  CONST_03  C7   C2   C1   C6   180.00  0.0  0
 E71  CONST_04  C4   C5   C6   C1     0.00  0.0  0
 E71  CONST_05  C4   C3   C2   C1     0.00  0.0  0
 E71  CONST_08  C2   C3   C4   C5     0.00  0.0  0
 E71  CONST_09  C2   C1   C6   C5     0.00  0.0  0
 E71  CONST_10  C7   C2   C3   C4   180.00  0.0  0
 E71  CONST_13  C10  C9   C7   C2     0.00  0.0  0
 E71  CONST_14  O    C9   C7   C2   180.00  0.0  0
 E71  CONST_15  N1   C8   C7   C2   180.00  0.0  0
 E71  CONST_16  C16  C10  C9   C7     0.00  0.0  0
 E71  CONST_17  C11  C10  C9   C7   180.00  0.0  0
 E71  CONST_18  N1   O    C9   C7     0.00  0.0  0
 E71  CONST_19  O    N1   C8   C7     0.00  0.0  0
 E71  CONST_20  N1   C8   C7   C9     0.00  0.0  0
 E71  CONST_21  N3   C16  C10  C9   180.00  0.0  0
 E71  CONST_22  C15  C11  C10  C9   180.00  0.0  0
 E71  CONST_23  C12  C11  C10  C9     0.00  0.0  0
 E71  CONST_24  C8   N1   O    C9     0.00  0.0  0
 E71  CONST_25  C8   C7   C9   O      0.00  0.0  0
 E71  CONST_26  C16  C10  C9   O    180.00  0.0  0
 E71  CONST_27  C11  C10  C9   O      0.00  0.0  0
 E71  CONST_28  C10  C9   O    N1   180.00  0.0  0
 E71  CONST_29  C10  C9   C7   C8   180.00  0.0  0
 E71  CONST_30  C15  N3   C16  C10    0.00  0.0  0
 E71  CONST_31  N3   C15  C11  C10    0.00  0.0  0
 E71  CONST_32  N2   C15  C11  C10  180.00  0.0  0
 E71  CONST_33  C13  C12  C11  C10  180.00  0.0  0
 E71  CONST_34  N2   C15  N3   C16  180.00  0.0  0
 E71  CONST_35  C11  C15  N3   C16    0.00  0.0  0
 E71  CONST_36  C15  C11  C10  C16    0.00  0.0  0
 E71  CONST_37  C12  C11  C10  C16  180.00  0.0  0
 E71  CONST_38  C11  C10  C16  N3     0.00  0.0  0
 E71  CONST_39  C14  N2   C15  N3   180.00  0.0  0
 E71  CONST_40  C12  C11  C15  N3   180.00  0.0  0
 E71  CONST_41  C13  C14  N2   C15    0.00  0.0  0
 E71  CONST_42  C13  C12  C11  C15    0.00  0.0  0
 E71  CONST_43  C14  N2   C15  C11    0.00  0.0  0
 E71  CONST_44  C14  C13  C12  C11    0.00  0.0  0
 E71  CONST_45  C17  C13  C12  C11  180.00  0.0  0
 E71  CONST_46  C12  C11  C15  N2     0.00  0.0  0
 E71  CONST_47  C12  C13  C14  N2     0.00  0.0  0
 E71  CONST_48  C17  C13  C14  N2   180.00  0.0  0
 E71  CONST_51  C20  C21  C17  C13  180.00  0.0  0
 E71  CONST_52  C19  C18  C17  C13  180.00  0.0  0
 E71  CONST_55  N4   C20  C21  C17    0.00  0.0  0
 E71  CONST_56  N4   C19  C18  C17    0.00  0.0  0
 E71  CONST_57  C19  C18  C17  C21    0.00  0.0  0
 E71  CONST_58  C19  N4   C20  C21    0.00  0.0  0
 E71  CONST_59  C18  C17  C21  C20    0.00  0.0  0
 E71  CONST_60  C18  C19  N4   C20    0.00  0.0  0
 E71  CONST_61  C4   C5   C6   F2   180.00  0.0  0
 E71  CONST_62  C2   C1   C6   F2   180.00  0.0  0
 E71  CONST_63  C5   C6   C1   F1   180.00  0.0  0
 E71  CONST_64  C3   C2   C1   F1   180.00  0.0  0
 E71  CONST_65  C7   C2   C1   F1     0.00  0.0  0
 E71  CONST_66  H3   C4   C5   C6   180.00  0.0  0
 E71  CONST_67  H4   C5   C6   C1   180.00  0.0  0
 E71  CONST_68  H2   C3   C2   C1   180.00  0.0  0
 E71  CONST_69  H5   C8   C7   C2     0.00  0.0  0
 E71  CONST_70  H8   C16  C10  C9     0.00  0.0  0
 E71  CONST_71  H1   N3   C16  C10  180.00  0.0  0
 E71  CONST_72  H6   C12  C11  C10    0.00  0.0  0
 E71  CONST_73  H7   C14  N2   C15  180.00  0.0  0
 E71  CONST_74  H12  C21  C17  C13    0.00  0.0  0
 E71  CONST_75  H9   C18  C17  C13    0.00  0.0  0
 E71  CONST_76  H11  C20  C21  C17  180.00  0.0  0
 E71  CONST_77  H10  C19  C18  C17  180.00  0.0  0

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
 E71  plan-1  C2   0.020
 E71  plan-1  C7   0.020
 E71  plan-1  C9   0.020
 E71  plan-1  O    0.020
 E71  plan-1  N1   0.020
 E71  plan-1  C8   0.020
 E71  plan-1  C10  0.020
 E71  plan-1  H5   0.020
 E71  plan-2  F2   0.020
 E71  plan-2  C6   0.020
 E71  plan-2  C1   0.020
 E71  plan-2  F1   0.020
 E71  plan-2  C5   0.020
 E71  plan-2  C4   0.020
 E71  plan-2  C3   0.020
 E71  plan-2  C2   0.020
 E71  plan-2  C7   0.020
 E71  plan-2  H4   0.020
 E71  plan-2  H3   0.020
 E71  plan-2  H2   0.020
 E71  plan-3  C13  0.020
 E71  plan-3  C17  0.020
 E71  plan-3  C21  0.020
 E71  plan-3  C20  0.020
 E71  plan-3  N4   0.020
 E71  plan-3  C19  0.020
 E71  plan-3  C18  0.020
 E71  plan-3  H12  0.020
 E71  plan-3  H11  0.020
 E71  plan-3  H10  0.020
 E71  plan-3  H9   0.020
 E71  plan-4  C9   0.020
 E71  plan-4  C10  0.020
 E71  plan-4  C16  0.020
 E71  plan-4  N3   0.020
 E71  plan-4  C15  0.020
 E71  plan-4  C11  0.020
 E71  plan-4  N2   0.020
 E71  plan-4  C14  0.020
 E71  plan-4  C13  0.020
 E71  plan-4  C12  0.020
 E71  plan-4  C17  0.020
 E71  plan-4  H8   0.020
 E71  plan-4  H1   0.020
 E71  plan-4  H7   0.020
 E71  plan-4  H6   0.020

