# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 20:33:26 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cccc(c1)c2n[nH]c3ccc(cc23)c4n[nH]cn4)c5occc5
#
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
 35F  35F  N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide  ligand  42  28  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_35F
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
 35F  C4    C  CR16  0  -0.399   3.1475  -0.0112  -0.0244
 35F  C5    C  CR56  0  -0.068   2.1996   0.9874  -0.2675
 35F  C6    C  CR56  0   0.420   2.5878   2.3378  -0.2185
 35F  C10   C  CR6   0   0.091  -0.1597  -0.0664  -0.6905
 35F  C13   C  CR16  0  -0.358  -2.0002  -2.1345  -0.9571
 35F  C15   C  CR16  0  -0.349   0.2467  -1.3039  -1.1827
 35F  C17   C  CR5   0   0.316   5.4769  -0.6576   0.4920
 35F  C20   C  CR15  0   0.109   7.3278  -1.5368   0.9152
 35F  C22   C  C     0   0.486  -4.4908   0.3373   0.1363
 35F  C24   C  CR5   0   0.227  -5.9116   0.1109   0.4271
 35F  C26   C  CR15  0  -0.332  -8.0777   0.2405   0.9066
 35F  O23   O  O     0  -0.460  -4.0423   1.4718   0.1462
 35F  O28   O  O     0  -0.414  -6.4138  -1.1442   0.4292
 35F  C27   C  CR15  0   0.023  -7.7218  -1.0551   0.7201
 35F  C25   C  CR15  0  -0.316  -6.8945   1.0042   0.7155
 35F  C12   C  CR6   0   0.407  -2.4217  -0.8920  -0.4746
 35F  C11   C  CR16  0  -0.369  -1.4953   0.1380  -0.3377
 35F  C14   C  CR16  0  -0.226  -0.6777  -2.3311  -1.3064
 35F  C9    C  CR5   0   0.201   0.7959   1.0346  -0.5443
 35F  N8    N  N     0  -0.246   0.4015   2.2843  -0.6420
 35F  N7    N  NR15  0  -0.541   1.4669   3.0557  -0.4483
 35F  C3    C  CR16  0  -0.281   3.9053   2.7267   0.0429
 35F  C2    C  CR16  0  -0.301   4.8184   1.7254   0.2625
 35F  C1    C  CR6   0   0.019   4.4538   0.3581   0.2365
 35F  N21   N  N     0  -0.474   6.7718  -0.3586   0.7540
 35F  N19   N  NR15  0  -0.406   6.4100  -2.4880   0.7578
 35F  N18   N  N     0  -0.276   5.2229  -1.9502   0.4866
 35F  H4    H  HCR6  0   0.254   2.8709  -1.0572  -0.0308
 35F  H13   H  HCR6  0   0.274  -2.7126  -2.9441  -1.0618
 35F  H15   H  HCR6  0   0.255   1.2688  -1.4676  -1.4945
 35F  H20   H  HCR5  0   0.301   8.3628  -1.7400   1.1403
 35F  H26   H  HCR5  0   0.277  -9.0616   0.6051   1.1504
 35F  H27   H  HCR5  0   0.291  -8.2721  -1.9810   0.7630
 35F  H25   H  HCR5  0   0.277  -6.7880   2.0743   0.7825
 35F  HN16  H  HNH1  0   0.421  -4.2779  -1.6559  -0.1378
 35F  H11   H  HCR6  0   0.276  -1.7926   1.0970   0.0528
 35F  H14   H  HCR6  0   0.265  -0.3648  -3.2936  -1.6884
 35F  H3    H  HCR6  0   0.275   4.1941   3.7685   0.0775
 35F  H2    H  HCR6  0   0.259   5.8475   1.9859   0.4701
 35F  HN19  H  HNR5  0   0.436   6.5253  -3.4884   0.8161
 35F  H141  H  HNR5  0   0.421   1.3722   4.0572  -0.4983
 35F  N16   N  NH1   0  -0.763  -3.7723  -0.7819  -0.1309

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
 35F  C4   C5    aromatic  1.398  0.020  1.398
 35F  C4   C1    aromatic  1.382  0.020  1.382
 35F  C4   H4    single    0.930  0.020  1.080
 35F  C5   C6    aromatic  1.406  0.020  1.406
 35F  C5   C9    aromatic  1.432  0.020  1.432
 35F  C6   N7    aromatic  1.351  0.020  1.351
 35F  C6   C3    aromatic  1.398  0.020  1.398
 35F  C10  C15   aromatic  1.392  0.020  1.392
 35F  C10  C11   aromatic  1.396  0.020  1.396
 35F  C10  C9    single    1.465  0.020  1.465
 35F  C13  C12   aromatic  1.398  0.020  1.398
 35F  C13  C14   aromatic  1.382  0.020  1.382
 35F  C13  H13   single    0.930  0.020  1.080
 35F  C15  C14   aromatic  1.387  0.020  1.387
 35F  C15  H15   single    0.930  0.020  1.080
 35F  C17  C1    single    1.464  0.020  1.464
 35F  C17  N21   aromatic  1.355  0.020  1.355
 35F  C17  N18   aromatic  1.317  0.020  1.317
 35F  C20  N21   aromatic  1.313  0.020  1.313
 35F  C20  N19   aromatic  1.331  0.020  1.331
 35F  C20  H20   single    0.930  0.020  1.080
 35F  C22  C24   single    1.468  0.020  1.468
 35F  C22  O23   double    1.220  0.020  1.220
 35F  C22  N16   single    1.356  0.020  1.356
 35F  C24  O28   aromatic  1.352  0.020  1.352
 35F  C24  C25   aromatic  1.359  0.020  1.359
 35F  C26  C27   aromatic  1.356  0.020  1.356
 35F  C26  C25   aromatic  1.421  0.020  1.421
 35F  C26  H26   single    0.930  0.020  1.080
 35F  O28  C27   aromatic  1.343  0.020  1.343
 35F  C27  H27   single    0.930  0.020  1.080
 35F  C25  H25   single    0.930  0.020  1.080
 35F  N16  C12   single    1.398  0.020  1.398
 35F  N16  HN16  single    0.860  0.020  1.020
 35F  C12  C11   aromatic  1.392  0.020  1.392
 35F  C11  H11   single    0.930  0.020  1.080
 35F  C14  H14   single    0.930  0.020  1.080
 35F  C9   N8    aromatic  1.314  0.020  1.314
 35F  N8   N7    aromatic  1.330  0.020  1.330
 35F  C3   C2    aromatic  1.373  0.020  1.373
 35F  C3   H3    single    0.930  0.020  1.080
 35F  C2   C1    aromatic  1.415  0.020  1.415
 35F  C2   H2    single    0.930  0.020  1.080
 35F  N19  N18   aromatic  1.331  0.020  1.331
 35F  N19  HN19  single    0.860  0.020  1.020
 35F  N7   H141  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
 35F  H4    C4   C1   120.07  3.000
 35F  H4    C4   C5   121.07  3.000
 35F  C1    C4   C5   118.86  3.000
 35F  C9    C5   C6   104.23  3.000
 35F  C9    C5   C4   136.22  3.000
 35F  C6    C5   C4   119.52  3.000
 35F  C3    C6   N7   131.75  3.000
 35F  C3    C6   C5   122.26  3.000
 35F  N7    C6   C5   105.99  3.000
 35F  C9    C10  C11  119.25  3.000
 35F  C9    C10  C15  120.85  3.000
 35F  C11   C10  C15  119.90  3.000
 35F  H13   C13  C14  119.90  3.000
 35F  H13   C13  C12  119.95  3.000
 35F  C14   C13  C12  120.15  3.000
 35F  H15   C15  C14  119.48  3.000
 35F  H15   C15  C10  120.83  3.000
 35F  C14   C15  C10  119.68  3.000
 35F  N18   C17  N21  113.68  3.000
 35F  N18   C17  C1   123.05  3.000
 35F  N21   C17  C1   123.27  3.000
 35F  H20   C20  N19  123.49  3.000
 35F  H20   C20  N21  126.96  3.000
 35F  N19   C20  N21  109.56  3.000
 35F  N16   C22  O23  125.04  3.000
 35F  N16   C22  C24  115.12  3.000
 35F  O23   C22  C24  119.84  3.000
 35F  C25   C24  O28  109.95  3.000
 35F  C25   C24  C22  129.84  3.000
 35F  O28   C24  C22  120.20  3.000
 35F  H26   C26  C25  127.51  3.000
 35F  H26   C26  C27  126.44  3.000
 35F  C25   C26  C27  106.05  3.000
 35F  C27   O28  C24  107.49  3.000
 35F  H27   C27  O28  116.67  3.000
 35F  H27   C27  C26  132.92  3.000
 35F  O28   C27  C26  110.41  3.000
 35F  H25   C25  C26  127.42  3.000
 35F  H25   C25  C24  126.48  3.000
 35F  C26   C25  C24  106.10  3.000
 35F  C11   C12  N16  124.09  3.000
 35F  C11   C12  C13  119.40  3.000
 35F  N16   C12  C13  116.50  3.000
 35F  H11   C11  C12  120.71  3.000
 35F  H11   C11  C10  119.07  3.000
 35F  C12   C11  C10  120.22  3.000
 35F  H14   C14  C15  119.83  3.000
 35F  H14   C14  C13  119.52  3.000
 35F  C15   C14  C13  120.65  3.000
 35F  N8    C9   C10  120.76  3.000
 35F  N8    C9   C5   109.88  3.000
 35F  C10   C9   C5   129.35  3.000
 35F  N7    N8   C9   107.48  3.000
 35F  H141  N7   N8   119.63  3.000
 35F  H141  N7   C6   127.94  3.000
 35F  N8    N7   C6   112.42  3.000
 35F  H3    C3   C2   121.32  3.000
 35F  H3    C3   C6   121.69  3.000
 35F  C2    C3   C6   116.99  3.000
 35F  H2    C2   C1   118.76  3.000
 35F  H2    C2   C3   119.21  3.000
 35F  C1    C2   C3   122.03  3.000
 35F  C2    C1   C17  119.15  3.000
 35F  C2    C1   C4   120.33  3.000
 35F  C17   C1   C4   120.52  3.000
 35F  C20   N21  C17  103.33  3.000
 35F  HN19  N19  N18  120.96  3.000
 35F  HN19  N19  C20  128.53  3.000
 35F  N18   N19  C20  110.51  3.000
 35F  N19   N18  C17  102.92  3.000
 35F  HN16  N16  C12  114.45  3.000
 35F  HN16  N16  C22  116.77  3.000
 35F  C12   N16  C22  128.69  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
 35F  CONST_01  N7    C6   C5   C4    180.00   0.0  0
 35F  CONST_02  C3    C6   C5   C4      0.00   0.0  0
 35F  CONST_03  C10   C9   C5   C4      0.00   0.0  0
 35F  CONST_04  N8    C9   C5   C4    180.00   0.0  0
 35F  CONST_05  N21   C17  C1   C4    180.00   0.0  0
 35F  CONST_06  N18   C17  C1   C4      0.00   0.0  0
 35F  CONST_07  C3    C2   C1   C4      0.00   0.0  0
 35F  CONST_08  C17   C1   C4   C5    180.00   0.0  0
 35F  CONST_09  C2    C1   C4   C5      0.00   0.0  0
 35F  CONST_10  N8    N7   C6   C5      0.00   0.0  0
 35F  CONST_11  C2    C3   C6   C5      0.00   0.0  0
 35F  CONST_14  N7    N8   C9   C5      0.00   0.0  0
 35F  CONST_15  C1    C4   C5   C6      0.00   0.0  0
 35F  CONST_16  C10   C9   C5   C6    180.00   0.0  0
 35F  CONST_17  N8    C9   C5   C6      0.00   0.0  0
 35F  CONST_18  C9    N8   N7   C6      0.00   0.0  0
 35F  CONST_19  C1    C2   C3   C6      0.00   0.0  0
 35F  CONST_20  C13   C14  C15  C10     0.00   0.0  0
 35F  CONST_21  C13   C12  C11  C10     0.00   0.0  0
 35F  CONST_22  N7    N8   C9   C10   180.00   0.0  0
 35F  CONST_23  C12   C11  C10  C15     0.00   0.0  0
 35F  CONST_25  C12   C13  C14  C15     0.00   0.0  0
 35F  CONST_26  C3    C2   C1   C17   180.00   0.0  0
 35F  CONST_27  N19   C20  N21  C17     0.00   0.0  0
 35F  CONST_28  C20   N19  N18  C17     0.00   0.0  0
 35F  CONST_29  C1    C17  N21  C20   180.00   0.0  0
 35F  CONST_30  N18   C17  N21  C20     0.00   0.0  0
 35F  CONST_31  C26   C27  O28  C24     0.00   0.0  0
 35F  CONST_32  C27   C26  C25  C24     0.00   0.0  0
 35F  CONST_33  O28   C24  C25  C26     0.00   0.0  0
 35F  CONST_34  C25   C26  C27  O28     0.00   0.0  0
 35F  CONST_35  C25   C24  O28  C27     0.00   0.0  0
 35F  CONST_36  C9    C10  C11  C12   180.00   0.0  0
 35F  CONST_37  C14   C15  C10  C11     0.00   0.0  0
 35F  CONST_39  C14   C13  C12  C11     0.00   0.0  0
 35F  CONST_40  C9    C10  C15  C14   180.00   0.0  0
 35F  CONST_41  C1    C4   C5   C9    180.00   0.0  0
 35F  CONST_42  N7    C6   C5   C9      0.00   0.0  0
 35F  CONST_43  C3    C6   C5   C9    180.00   0.0  0
 35F  CONST_44  C3    C6   N7   N8    180.00   0.0  0
 35F  CONST_45  C2    C3   C6   N7    180.00   0.0  0
 35F  CONST_46  N21   C17  C1   C2      0.00   0.0  0
 35F  CONST_47  N18   C17  C1   C2    180.00   0.0  0
 35F  CONST_48  N19   N18  C17  C1    180.00   0.0  0
 35F  CONST_49  N19   N18  C17  N21     0.00   0.0  0
 35F  CONST_50  N18   N19  C20  N21     0.00   0.0  0
 35F  CONST_51  N16   C12  C11  C10   180.00   0.0  0
 35F  CONST_52  C27   O28  C24  C22   180.00   0.0  0
 35F  CONST_53  C26   C25  C24  C22   180.00   0.0  0
 35F  CONST_54  C14   C13  C12  N16   180.00   0.0  0
 35F  CONST_55  H2    C2   C1   C4    180.00   0.0  0
 35F  CONST_56  H141  N7   C6   C5    180.00   0.0  0
 35F  CONST_57  H3    C3   C6   C5    180.00   0.0  0
 35F  CONST_58  H4    C4   C5   C6    180.00   0.0  0
 35F  CONST_59  H14   C14  C15  C10   180.00   0.0  0
 35F  CONST_60  H11   C11  C12  C13   180.00   0.0  0
 35F  CONST_61  H15   C15  C14  C13   180.00   0.0  0
 35F  CONST_62  H13   C13  C14  C15   180.00   0.0  0
 35F  CONST_63  H20   C20  N21  C17   180.00   0.0  0
 35F  CONST_64  HN19  N19  N18  C17   180.00   0.0  0
 35F  CONST_65  H27   C27  O28  C24   180.00   0.0  0
 35F  CONST_66  H26   C26  C25  C24   180.00   0.0  0
 35F  CONST_67  H25   C25  C24  O28   180.00   0.0  0
 35F  CONST_68  C12   N16  C22  C24   180.00   0.0  0
 35F  CONST_69  C22   N16  C12  C13   180.00   0.0  0
 35F  CONST_70  C11   C12  N16  C22     0.00   0.0  0
 35F  CONST_71  HN16  N16  C12  C13     0.00   0.0  0
 35F  CONST_72  C12   N16  C22  O23     0.00   0.0  0
 35F  Var_01    O28   C24  C22  O23  -179.44  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
 35F  plan-1  C17   0.020
 35F  plan-1  C20   0.020
 35F  plan-1  C1    0.020
 35F  plan-1  N21   0.020
 35F  plan-1  N19   0.020
 35F  plan-1  N18   0.020
 35F  plan-1  H20   0.020
 35F  plan-1  HN19  0.020
 35F  plan-2  C22   0.020
 35F  plan-2  C24   0.020
 35F  plan-2  C26   0.020
 35F  plan-2  O28   0.020
 35F  plan-2  C27   0.020
 35F  plan-2  C25   0.020
 35F  plan-2  H26   0.020
 35F  plan-2  H27   0.020
 35F  plan-2  H25   0.020
 35F  plan-3  C10   0.020
 35F  plan-3  C13   0.020
 35F  plan-3  C15   0.020
 35F  plan-3  C12   0.020
 35F  plan-3  C11   0.020
 35F  plan-3  C14   0.020
 35F  plan-3  C9    0.020
 35F  plan-3  H13   0.020
 35F  plan-3  H15   0.020
 35F  plan-3  H11   0.020
 35F  plan-3  H14   0.020
 35F  plan-3  N16   0.020
 35F  plan-4  C4    0.020
 35F  plan-4  C5    0.020
 35F  plan-4  C6    0.020
 35F  plan-4  C10   0.020
 35F  plan-4  C17   0.020
 35F  plan-4  C9    0.020
 35F  plan-4  N8    0.020
 35F  plan-4  N7    0.020
 35F  plan-4  C3    0.020
 35F  plan-4  C2    0.020
 35F  plan-4  C1    0.020
 35F  plan-4  H4    0.020
 35F  plan-4  H3    0.020
 35F  plan-4  H2    0.020
 35F  plan-4  H141  0.020
 35F  plan-5  C22   0.020
 35F  plan-5  C24   0.020
 35F  plan-5  O23   0.020
 35F  plan-5  C12   0.020
 35F  plan-5  HN16  0.020
 35F  plan-5  N16   0.020

