# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:20:00 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ccc3occ(c4cnn(Cc5ccccc5)c4)c3n2
#
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
 H3E  H3E  5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine  ligand  44  27  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H3E
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
 H3E  C4   C  CR6   0   0.197   3.3704   0.5160  -0.2584
 H3E  C5   C  CR16  0  -0.346   4.0728   1.7120  -0.5008
 H3E  C6   C  CR16  0  -0.235   3.4527   2.9404  -0.3580
 H3E  N1   N  N     0  -0.276   5.5633  -2.3749  -0.8265
 H3E  C7   C  CR56  0   0.346   2.1300   2.8911   0.0309
 H3E  C8   C  CR56  0   0.052   1.4935   1.6715   0.2569
 H3E  N2   N  N     0  -0.270  -1.9764  -0.8686   1.4647
 H3E  C9   C  CR5   0   0.019   0.1413   1.9947   0.6429
 H3E  C10  C  CR15  0  -0.067   0.0947   3.3493   0.6160
 H3E  C11  C  CR5   0  -0.157  -0.9143   1.0614   0.9793
 H3E  C12  C  CR15  0  -0.115  -0.8138  -0.3362   1.1420
 H3E  N3   N  NR5   0  -0.258  -2.8279   0.1488   1.5210
 H3E  C13  C  CH2   0  -0.412  -4.2385  -0.0971   1.7507
 H3E  C14  C  CR6   0   0.134  -4.9205  -0.6156   0.5120
 H3E  C15  C  CR16  0  -0.296  -5.5318   0.2659  -0.3741
 H3E  N4   N  N     0  -0.464   2.0941   0.4963   0.1170
 H3E  N    N  NR5   0  -0.264   4.4110  -2.9308  -0.4607
 H3E  C3   C  CR15  0  -0.112   5.3480  -1.0746  -0.8036
 H3E  C2   C  CR5   0  -0.165   4.0266  -0.7771  -0.4136
 H3E  C1   C  CR15  0   0.045   3.4620  -2.0218  -0.2028
 H3E  O    O  O     0  -0.428   1.2775   3.9100   0.2487
 H3E  C20  C  CR15  0   0.015  -2.2479   1.3242   1.2305
 H3E  C19  C  CR16  0  -0.285  -4.9196  -1.9769   0.2228
 H3E  C18  C  CR16  0  -0.244  -5.5214  -2.4497  -0.9352
 H3E  C17  C  CR16  0  -0.263  -6.1284  -1.5636  -1.8164
 H3E  C16  C  CR16  0  -0.242  -6.1334  -0.2040  -1.5341
 H3E  H1   H  HCR6  0   0.267   5.1108   1.6767  -0.8007
 H3E  H2   H  HCR6  0   0.287   3.9777   3.8683  -0.5413
 H3E  H3   H  HCR5  0   0.297  -0.7028   4.0422   0.8347
 H3E  H4   H  HCR5  0   0.262   0.0662  -0.9513   1.0387
 H3E  H5   H  HCH2  0   0.289  -4.3243  -0.8065   2.5734
 H3E  H6   H  HCH2  0   0.286  -4.6858   0.8418   2.0745
 H3E  H7   H  HCR6  0   0.255  -5.5438   1.3271  -0.1543
 H3E  H8   H  HCH3  0   0.262   4.9794  -4.7538   0.3840
 H3E  H9   H  HCH3  0   0.260   3.2799  -4.6231  -0.0909
 H3E  H10  H  HCH3  0   0.263   4.5279  -4.8243  -1.3303
 H3E  H11  H  HCR5  0   0.258   6.1439  -0.3940  -1.0677
 H3E  H12  H  HCR5  0   0.293   2.4698  -2.3048   0.1072
 H3E  H13  H  HCR5  0   0.292  -2.8064   2.2469   1.2268
 H3E  H14  H  HCR6  0   0.254  -4.4469  -2.6712   0.9069
 H3E  H15  H  HCR6  0   0.258  -5.5177  -3.5105  -1.1503
 H3E  H16  H  HCR6  0   0.259  -6.5989  -1.9325  -2.7185
 H3E  H17  H  HCR6  0   0.258  -6.6082   0.4908  -2.2147
 H3E  C    C  CH3   0  -0.507   4.2973  -4.3668  -0.3704

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
 H3E  O    C10  aromatic  1.360  0.020  1.360
 H3E  O    C7   aromatic  1.346  0.020  1.346
 H3E  C10  C9   aromatic  1.356  0.020  1.356
 H3E  C7   C6   aromatic  1.380  0.020  1.380
 H3E  C7   C8   aromatic  1.394  0.020  1.394
 H3E  C6   C5   aromatic  1.383  0.020  1.383
 H3E  C9   C8   aromatic  1.443  0.020  1.443
 H3E  C9   C11  single    1.449  0.020  1.449
 H3E  C8   N4   aromatic  1.327  0.020  1.327
 H3E  C5   C4   aromatic  1.408  0.020  1.408
 H3E  C12  C11  aromatic  1.411  0.020  1.411
 H3E  C12  N2   aromatic  1.319  0.020  1.319
 H3E  C11  C20  aromatic  1.382  0.020  1.382
 H3E  N4   C4   aromatic  1.331  0.020  1.331
 H3E  C4   C2   single    1.458  0.020  1.458
 H3E  N2   N3   aromatic  1.328  0.020  1.328
 H3E  C20  N3   aromatic  1.343  0.020  1.343
 H3E  N3   C13  single    1.450  0.020  1.450
 H3E  C2   C3   aromatic  1.409  0.020  1.409
 H3E  C2   C1   aromatic  1.383  0.020  1.383
 H3E  C3   N1   aromatic  1.318  0.020  1.318
 H3E  C13  C14  single    1.506  0.020  1.506
 H3E  C1   N    aromatic  1.339  0.020  1.339
 H3E  N1   N    aromatic  1.331  0.020  1.331
 H3E  C15  C14  aromatic  1.391  0.020  1.391
 H3E  C15  C16  aromatic  1.389  0.020  1.389
 H3E  C14  C19  aromatic  1.392  0.020  1.392
 H3E  N    C    single    1.443  0.020  1.443
 H3E  C16  C17  aromatic  1.389  0.020  1.389
 H3E  C19  C18  aromatic  1.388  0.020  1.388
 H3E  C17  C18  aromatic  1.389  0.020  1.389
 H3E  C5   H1   single    0.930  0.020  1.080
 H3E  C6   H2   single    0.930  0.020  1.080
 H3E  C10  H3   single    0.930  0.020  1.080
 H3E  C12  H4   single    0.930  0.020  1.080
 H3E  C13  H5   single    0.970  0.020  1.090
 H3E  C13  H6   single    0.970  0.020  1.090
 H3E  C15  H7   single    0.930  0.020  1.080
 H3E  C    H8   single    0.970  0.020  1.090
 H3E  C    H9   single    0.970  0.020  1.090
 H3E  C    H10  single    0.970  0.020  1.090
 H3E  C3   H11  single    0.930  0.020  1.080
 H3E  C1   H12  single    0.930  0.020  1.080
 H3E  C20  H13  single    0.930  0.020  1.080
 H3E  C19  H14  single    0.930  0.020  1.080
 H3E  C18  H15  single    0.930  0.020  1.080
 H3E  C17  H16  single    0.930  0.020  1.080
 H3E  C16  H17  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
 H3E  C2   C4   N4   116.65  3.000
 H3E  C2   C4   C5   120.69  3.000
 H3E  N4   C4   C5   122.66  3.000
 H3E  H1   C5   C6   119.21  3.000
 H3E  H1   C5   C4   119.94  3.000
 H3E  C6   C5   C4   120.86  3.000
 H3E  H2   C6   C7   122.93  3.000
 H3E  H2   C6   C5   121.78  3.000
 H3E  C7   C6   C5   115.29  3.000
 H3E  C3   N1   N    105.42  3.000
 H3E  O    C7   C8   110.29  3.000
 H3E  C8   C7   C6   120.98  3.000
 H3E  O    C7   C6   128.73  3.000
 H3E  N4   C8   C9   130.59  3.000
 H3E  N4   C8   C7   123.43  3.000
 H3E  C9   C8   C7   105.98  3.000
 H3E  N3   N2   C12  105.44  3.000
 H3E  C11  C9   C10  128.56  3.000
 H3E  C11  C9   C8   126.92  3.000
 H3E  C10  C9   C8   104.52  3.000
 H3E  H3   C10  O    115.66  3.000
 H3E  H3   C10  C9   131.54  3.000
 H3E  O    C10  C9   112.80  3.000
 H3E  C20  C11  C12  103.66  3.000
 H3E  C20  C11  C9   128.51  3.000
 H3E  C12  C11  C9   127.82  3.000
 H3E  H4   C12  C11  127.75  3.000
 H3E  H4   C12  N2   120.82  3.000
 H3E  C11  C12  N2   111.43  3.000
 H3E  C20  N3   C13  127.08  3.000
 H3E  C13  N3   N2   120.03  3.000
 H3E  C20  N3   N2   112.62  3.000
 H3E  H6   C13  H5   107.72  3.000
 H3E  H6   C13  C14  110.81  3.000
 H3E  H5   C13  C14  111.17  3.000
 H3E  H6   C13  N3   107.48  3.000
 H3E  H5   C13  N3   107.85  3.000
 H3E  C14  C13  N3   111.63  3.000
 H3E  C19  C14  C15  119.18  3.000
 H3E  C19  C14  C13  120.49  3.000
 H3E  C15  C14  C13  120.31  3.000
 H3E  H7   C15  C16  119.74  3.000
 H3E  H7   C15  C14  119.73  3.000
 H3E  C16  C15  C14  120.53  3.000
 H3E  C8   N4   C4   116.80  3.000
 H3E  C1   N    C    127.41  3.000
 H3E  C    N    N1   120.07  3.000
 H3E  C1   N    N1   112.52  3.000
 H3E  H11  C3   C2   128.72  3.000
 H3E  H11  C3   N1   119.80  3.000
 H3E  C2   C3   N1   111.48  3.000
 H3E  C1   C2   C3   103.59  3.000
 H3E  C1   C2   C4   126.73  3.000
 H3E  C3   C2   C4   129.68  3.000
 H3E  H12  C1   C2   131.02  3.000
 H3E  H12  C1   N    121.99  3.000
 H3E  C2   C1   N    106.99  3.000
 H3E  C10  O    C7   106.41  3.000
 H3E  H13  C20  N3   121.74  3.000
 H3E  H13  C20  C11  131.43  3.000
 H3E  N3   C20  C11  106.84  3.000
 H3E  H14  C19  C18  119.85  3.000
 H3E  H14  C19  C14  119.73  3.000
 H3E  C18  C19  C14  120.42  3.000
 H3E  H15  C18  C17  120.03  3.000
 H3E  H15  C18  C19  119.88  3.000
 H3E  C17  C18  C19  120.09  3.000
 H3E  H16  C17  C16  120.11  3.000
 H3E  H16  C17  C18  120.08  3.000
 H3E  C16  C17  C18  119.81  3.000
 H3E  H17  C16  C17  120.15  3.000
 H3E  H17  C16  C15  119.88  3.000
 H3E  C17  C16  C15  119.98  3.000
 H3E  H10  C    H9   109.05  3.000
 H3E  H10  C    H8   109.23  3.000
 H3E  H9   C    H8   108.96  3.000
 H3E  H10  C    N    110.27  3.000
 H3E  H9   C    N    108.95  3.000
 H3E  H8   C    N    110.35  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
 H3E  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 H3E  CONST_02  C7   C8   N4   C4     0.00   0.0  0
 H3E  CONST_03  C9   C8   N4   C4   180.00   0.0  0
 H3E  CONST_04  N1   C3   C2   C4   180.00   0.0  0
 H3E  CONST_05  N    C1   C2   C4   180.00   0.0  0
 H3E  CONST_06  O    C7   C6   C5   180.00   0.0  0
 H3E  CONST_07  C8   C7   C6   C5     0.00   0.0  0
 H3E  CONST_08  C8   N4   C4   C5     0.00   0.0  0
 H3E  CONST_09  C3   C2   C4   C5     0.00   0.0  0
 H3E  CONST_10  C1   C2   C4   C5   180.00   0.0  0
 H3E  CONST_11  C10  O    C7   C6   180.00   0.0  0
 H3E  CONST_12  C9   C8   C7   C6   180.00   0.0  0
 H3E  CONST_13  N4   C8   C7   C6     0.00   0.0  0
 H3E  CONST_14  N4   C4   C5   C6     0.00   0.0  0
 H3E  CONST_15  C2   C4   C5   C6   180.00   0.0  0
 H3E  CONST_16  C1   C2   C3   N1     0.00   0.0  0
 H3E  CONST_17  C2   C1   N    N1     0.00   0.0  0
 H3E  CONST_18  C9   C10  O    C7     0.00   0.0  0
 H3E  CONST_19  C10  C9   C8   C7     0.00   0.0  0
 H3E  CONST_20  C11  C9   C8   C7   180.00   0.0  0
 H3E  CONST_21  C10  O    C7   C8     0.00   0.0  0
 H3E  CONST_22  O    C10  C9   C8     0.00   0.0  0
 H3E  CONST_23  C12  C11  C9   C8     0.00   0.0  0
 H3E  CONST_24  C20  C11  C9   C8   180.00   0.0  0
 H3E  CONST_25  C2   C4   N4   C8   180.00   0.0  0
 H3E  CONST_26  C9   C11  C12  N2   180.00   0.0  0
 H3E  CONST_27  C20  C11  C12  N2     0.00   0.0  0
 H3E  CONST_28  C11  C20  N3   N2     0.00   0.0  0
 H3E  CONST_29  O    C7   C8   C9     0.00   0.0  0
 H3E  CONST_30  N3   C20  C11  C9   180.00   0.0  0
 H3E  CONST_31  N4   C8   C9   C10  180.00   0.0  0
 H3E  CONST_32  C12  C11  C9   C10  180.00   0.0  0
 H3E  CONST_33  C20  C11  C9   C10    0.00   0.0  0
 H3E  CONST_34  O    C10  C9   C11  180.00   0.0  0
 H3E  CONST_35  N4   C8   C9   C11    0.00   0.0  0
 H3E  CONST_36  N3   N2   C12  C11    0.00   0.0  0
 H3E  CONST_37  N3   C20  C11  C12    0.00   0.0  0
 H3E  CONST_38  C20  N3   N2   C12    0.00   0.0  0
 H3E  CONST_39  C17  C16  C15  C14    0.00   0.0  0
 H3E  CONST_40  C17  C18  C19  C14    0.00   0.0  0
 H3E  CONST_41  C18  C19  C14  C15    0.00   0.0  0
 H3E  CONST_42  C18  C17  C16  C15    0.00   0.0  0
 H3E  CONST_43  O    C7   C8   N4   180.00   0.0  0
 H3E  CONST_44  C3   C2   C4   N4   180.00   0.0  0
 H3E  CONST_45  C1   C2   C4   N4     0.00   0.0  0
 H3E  CONST_46  C3   C2   C1   N      0.00   0.0  0
 H3E  CONST_47  C2   C3   N1   N      0.00   0.0  0
 H3E  CONST_48  C1   N    N1   C3     0.00   0.0  0
 H3E  CONST_49  C16  C15  C14  C19    0.00   0.0  0
 H3E  CONST_50  C16  C17  C18  C19    0.00   0.0  0
 H3E  CONST_51  C13  N3   C20  C11  180.00   0.0  0
 H3E  CONST_52  C13  N3   N2   C12  180.00   0.0  0
 H3E  CONST_53  C16  C15  C14  C13  180.00   0.0  0
 H3E  CONST_54  C18  C19  C14  C13  180.00   0.0  0
 H3E  CONST_55  C2   C1   N    C    180.00   0.0  0
 H3E  CONST_56  C3   N1   N    C    180.00   0.0  0
 H3E  CONST_57  H2   C6   C5   C4   180.00   0.0  0
 H3E  CONST_58  H11  C3   C2   C4     0.00   0.0  0
 H3E  CONST_59  H12  C1   C2   C4     0.00   0.0  0
 H3E  CONST_60  H3   C10  O    C7   180.00   0.0  0
 H3E  CONST_61  H1   C5   C6   C7   180.00   0.0  0
 H3E  CONST_62  H13  C20  N3   N2   180.00   0.0  0
 H3E  CONST_63  H4   C12  C11  C9     0.00   0.0  0
 H3E  CONST_64  H17  C16  C15  C14  180.00   0.0  0
 H3E  CONST_65  H15  C18  C19  C14  180.00   0.0  0
 H3E  CONST_66  H14  C19  C14  C15  180.00   0.0  0
 H3E  CONST_67  H16  C17  C16  C15  180.00   0.0  0
 H3E  CONST_68  H7   C15  C14  C19  180.00   0.0  0
 H3E  Var_01    C14  C13  N3   N2   -76.14  30.0  2
 H3E  Var_02    C15  C14  C13  N3   -92.36  30.0  2
 H3E  Var_03    H8   C    N    N1    62.24  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
 H3E  plan-1  N2   0.020
 H3E  plan-1  C9   0.020
 H3E  plan-1  C11  0.020
 H3E  plan-1  C12  0.020
 H3E  plan-1  N3   0.020
 H3E  plan-1  C13  0.020
 H3E  plan-1  C20  0.020
 H3E  plan-1  H4   0.020
 H3E  plan-1  H13  0.020
 H3E  plan-2  C4   0.020
 H3E  plan-2  N1   0.020
 H3E  plan-2  N    0.020
 H3E  plan-2  C3   0.020
 H3E  plan-2  C2   0.020
 H3E  plan-2  C1   0.020
 H3E  plan-2  H11  0.020
 H3E  plan-2  H12  0.020
 H3E  plan-2  C    0.020
 H3E  plan-3  C13  0.020
 H3E  plan-3  C14  0.020
 H3E  plan-3  C15  0.020
 H3E  plan-3  C19  0.020
 H3E  plan-3  C18  0.020
 H3E  plan-3  C17  0.020
 H3E  plan-3  C16  0.020
 H3E  plan-3  H7   0.020
 H3E  plan-3  H14  0.020
 H3E  plan-3  H15  0.020
 H3E  plan-3  H16  0.020
 H3E  plan-3  H17  0.020
 H3E  plan-4  C4   0.020
 H3E  plan-4  C5   0.020
 H3E  plan-4  C6   0.020
 H3E  plan-4  C7   0.020
 H3E  plan-4  C8   0.020
 H3E  plan-4  C9   0.020
 H3E  plan-4  C10  0.020
 H3E  plan-4  C11  0.020
 H3E  plan-4  N4   0.020
 H3E  plan-4  C2   0.020
 H3E  plan-4  O    0.020
 H3E  plan-4  H1   0.020
 H3E  plan-4  H2   0.020
 H3E  plan-4  H3   0.020

