# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:13:34 2021
#   Inital geometry file: a 119 line input string
#   Ligand name: 3-(1~{H}-indazol-3-yl)-5-(prop-2-enoylamino)-~{N}-prop-2-ynyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=CC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCC#C
#
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
 FU6  FU6  3-(1~{H}-indazol-3-yl)-5-(prop-2-enoylamino)-~{N}-prop-2-ynyl-benzamide  ligand  42  26  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FU6
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
 FU6  O01  O  O     0  -0.464  24.0643  13.1372   7.1981
 FU6  C02  C  C     0   0.543  23.6373  13.9721   6.4187
 FU6  N03  N  NH1   0  -0.769  23.3324  13.7145   5.1182
 FU6  C04  C  CR6   0   0.441  23.4717  12.5261   4.4021
 FU6  C05  C  CR16  0  -0.392  23.2931  12.5955   3.0226
 FU6  C06  C  CR6   0   0.003  23.4173  11.4576   2.2381
 FU6  C07  C  CR16  0  -0.370  23.7138  10.2350   2.8273
 FU6  C08  C  CR6   0   0.122  23.8799  10.1521   4.2079
 FU6  C09  C  CR16  0  -0.411  23.7496  11.2943   4.9934
 FU6  C10  C  CR5   0   0.208  24.1712   8.8616   4.8359
 FU6  N11  N  N     0  -0.251  23.7953   7.7405   4.2614
 FU6  N12  N  NR15  0  -0.537  24.2014   6.7419   5.0355
 FU6  C13  C  CR56  0   0.420  24.8562   7.1749   6.1374
 FU6  C14  C  CR16  0  -0.298  25.4498   6.4753   7.1934
 FU6  C15  C  CR16  0  -0.268  26.0689   7.2284   8.1635
 FU6  C16  C  CR16  0  -0.267  26.1112   8.6359   8.0920
 FU6  C17  C  CR16  0  -0.342  25.5232   9.3177   7.0513
 FU6  C18  C  CR56  0  -0.102  24.8682   8.5789   6.0533
 FU6  C19  C  C     0   0.547  23.1937  11.6056   0.7659
 FU6  O20  O  O     0  -0.473  22.5056  12.5077   0.3143
 FU6  N21  N  NH1   0  -0.646  23.7857  10.6877  -0.0197
 FU6  C22  C  CH2   0  -0.439  23.6579  10.7283  -1.4570
 FU6  C23  C  CSP   0   0.239  24.4843  11.7632  -2.0805
 FU6  C24  C  CSP1  0  -0.492  25.1691  12.6029  -2.5997
 FU6  C25  C  C1    0  -0.339  23.3960  15.3860   6.8017
 FU6  C26  C  C2    0  -0.465  23.6272  15.8177   8.0363
 FU6  H1   H  HNH1  0   0.423  23.0157  14.5015   4.5722
 FU6  H2   H  HCR6  0   0.277  23.0591  13.5445   2.5561
 FU6  H3   H  HCR6  0   0.258  23.7965   9.3329   2.2354
 FU6  H4   H  HCR6  0   0.284  23.8274  11.2193   6.0642
 FU6  H6   H  HCR6  0   0.273  25.4260   5.3948   7.2425
 FU6  H7   H  HCR6  0   0.263  26.5411   6.7306   9.0003
 FU6  H8   H  HCR6  0   0.259  26.6186   9.1862   8.8728
 FU6  H9   H  HCR6  0   0.251  25.5796  10.3974   7.0143
 FU6  H10  H  HCH2  0   0.287  22.6132  10.8790  -1.7328
 FU6  H11  H  H     0   0.282  25.7800  13.3493  -3.0534
 FU6  H12  H  H     0   0.277  23.0236  16.0670   6.0442
 FU6  H13  H  H     0   0.267  23.4507  16.8490   8.3077
 FU6  H14  H  H     0   0.263  23.9988  15.1610   8.8120
 FU6  H5   H  HNR5  0   0.420  24.0015   5.7918   4.7680
 FU6  H15  H  HNH1  0   0.418  24.4796  10.0676   0.3640
 FU6  H16  H  HCH2  0   0.300  23.9469   9.7519  -1.8453

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
 FU6  C24  C23  triple    1.201  0.020  1.201
 FU6  C23  C22  single    1.464  0.020  1.464
 FU6  C22  N21  single    1.444  0.020  1.444
 FU6  N21  C19  single    1.345  0.020  1.345
 FU6  O20  C19  double    1.221  0.020  1.221
 FU6  C19  C06  single    1.496  0.020  1.496
 FU6  C06  C07  aromatic  1.389  0.020  1.389
 FU6  C06  C05  aromatic  1.388  0.020  1.388
 FU6  C07  C08  aromatic  1.393  0.020  1.393
 FU6  C05  C04  aromatic  1.393  0.020  1.393
 FU6  N11  C10  aromatic  1.315  0.020  1.315
 FU6  N11  N12  aromatic  1.327  0.020  1.327
 FU6  C08  C10  single    1.464  0.020  1.464
 FU6  C08  C09  aromatic  1.392  0.020  1.392
 FU6  C04  C09  aromatic  1.394  0.020  1.394
 FU6  C04  N03  single    1.394  0.020  1.394
 FU6  C10  C18  aromatic  1.431  0.020  1.431
 FU6  N12  C13  aromatic  1.353  0.020  1.353
 FU6  N03  C02  single    1.360  0.020  1.360
 FU6  C18  C13  aromatic  1.407  0.020  1.407
 FU6  C18  C17  aromatic  1.404  0.020  1.404
 FU6  C13  C14  aromatic  1.399  0.020  1.399
 FU6  C02  C25  single    1.485  0.020  1.485
 FU6  C02  O01  double    1.219  0.020  1.219
 FU6  C25  C26  double    1.328  0.020  1.328
 FU6  C14  C15  aromatic  1.375  0.020  1.375
 FU6  C17  C16  aromatic  1.376  0.020  1.376
 FU6  C15  C16  aromatic  1.410  0.020  1.410
 FU6  N03  H1   single    0.868  0.020  1.013
 FU6  C05  H2   single    0.929  0.020  1.085
 FU6  C07  H3   single    0.929  0.020  1.085
 FU6  C09  H4   single    0.929  0.020  1.085
 FU6  C14  H6   single    0.929  0.020  1.085
 FU6  C15  H7   single    0.929  0.020  1.085
 FU6  C16  H8   single    0.929  0.020  1.085
 FU6  C17  H9   single    0.929  0.020  1.085
 FU6  C22  H10  single    0.939  0.020  1.096
 FU6  C24  H11  single    0.913  0.020  1.066
 FU6  C25  H12  single    0.930  0.020  1.086
 FU6  C26  H13  single    0.930  0.020  1.086
 FU6  C26  H14  single    0.930  0.020  1.086
 FU6  N12  H5   single    0.868  0.020  1.014
 FU6  N21  H15  single    0.868  0.020  1.013
 FU6  C22  H16  single    0.939  0.020  1.096

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
 FU6  C25  C02  N03  112.99  3.000
 FU6  C25  C02  O01  122.96  3.000
 FU6  N03  C02  O01  124.04  3.000
 FU6  H1   N03  C04  114.73  3.000
 FU6  H1   N03  C02  116.10  3.000
 FU6  C04  N03  C02  129.05  3.000
 FU6  C09  C04  C05  119.31  3.000
 FU6  C09  C04  N03  123.71  3.000
 FU6  C05  C04  N03  116.96  3.000
 FU6  H2   C05  C06  119.63  3.000
 FU6  H2   C05  C04  119.86  3.000
 FU6  C06  C05  C04  120.51  3.000
 FU6  C19  C06  C07  122.43  3.000
 FU6  C07  C06  C05  120.07  3.000
 FU6  C19  C06  C05  117.49  3.000
 FU6  H3   C07  C08  118.91  3.000
 FU6  H3   C07  C06  121.20  3.000
 FU6  C08  C07  C06  119.88  3.000
 FU6  C10  C08  C09  119.98  3.000
 FU6  C09  C08  C07  119.94  3.000
 FU6  C10  C08  C07  120.07  3.000
 FU6  H4   C09  C08  119.82  3.000
 FU6  H4   C09  C04  119.86  3.000
 FU6  C08  C09  C04  120.28  3.000
 FU6  C18  C10  N11  110.03  3.000
 FU6  C18  C10  C08  129.48  3.000
 FU6  N11  C10  C08  120.48  3.000
 FU6  N12  N11  C10  107.41  3.000
 FU6  H5   N12  C13  127.90  3.000
 FU6  H5   N12  N11  119.62  3.000
 FU6  C13  N12  N11  112.48  3.000
 FU6  C18  C13  C14  122.73  3.000
 FU6  C14  C13  N12  131.31  3.000
 FU6  C18  C13  N12  105.95  3.000
 FU6  H6   C14  C15  121.66  3.000
 FU6  H6   C14  C13  121.62  3.000
 FU6  C15  C14  C13  116.72  3.000
 FU6  H7   C15  C16  119.04  3.000
 FU6  H7   C15  C14  119.33  3.000
 FU6  C16  C15  C14  121.63  3.000
 FU6  H8   C16  C17  119.63  3.000
 FU6  H8   C16  C15  119.04  3.000
 FU6  C17  C16  C15  121.34  3.000
 FU6  H9   C17  C18  121.68  3.000
 FU6  H9   C17  C16  119.87  3.000
 FU6  C18  C17  C16  118.44  3.000
 FU6  C17  C18  C13  119.13  3.000
 FU6  C17  C18  C10  136.72  3.000
 FU6  C13  C18  C10  104.12  3.000
 FU6  N21  C19  O20  122.41  3.000
 FU6  O20  C19  C06  121.41  3.000
 FU6  N21  C19  C06  116.18  3.000
 FU6  H15  N21  C22  117.25  3.000
 FU6  H15  N21  C19  120.07  3.000
 FU6  C22  N21  C19  121.55  3.000
 FU6  H16  C22  H10  106.71  3.000
 FU6  H16  C22  C23  109.39  3.000
 FU6  H10  C22  C23  109.59  3.000
 FU6  H16  C22  N21  107.83  3.000
 FU6  H10  C22  N21  109.90  3.000
 FU6  C23  C22  N21  113.21  3.000
 FU6  C24  C23  C22  180.00  3.000
 FU6  H11  C24  C23  180.00  3.000
 FU6  H12  C25  C26  120.33  3.000
 FU6  H12  C25  C02  118.27  3.000
 FU6  C26  C25  C02  121.40  3.000
 FU6  H14  C26  H13  117.08  3.000
 FU6  H14  C26  C25  121.92  3.000
 FU6  H13  C26  C25  121.00  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
 FU6  CONST_01  C07  C06  C05  C04    0.00   0.0  0
 FU6  CONST_02  C07  C08  C09  C04    0.00   0.0  0
 FU6  CONST_03  C10  C08  C09  C04  180.00   0.0  0
 FU6  CONST_04  C08  C07  C06  C05    0.00   0.0  0
 FU6  CONST_05  C08  C09  C04  C05    0.00   0.0  0
 FU6  CONST_06  C10  C08  C07  C06  180.00   0.0  0
 FU6  CONST_07  C09  C08  C07  C06    0.00   0.0  0
 FU6  CONST_08  C09  C04  C05  C06    0.00   0.0  0
 FU6  CONST_11  N12  N11  C10  C08  180.00   0.0  0
 FU6  CONST_12  C13  C18  C10  C08  180.00   0.0  0
 FU6  CONST_13  C17  C18  C10  C08    0.00   0.0  0
 FU6  CONST_16  C13  N12  N11  C10    0.00   0.0  0
 FU6  CONST_17  N12  C13  C18  C10    0.00   0.0  0
 FU6  CONST_18  C14  C13  C18  C10  180.00   0.0  0
 FU6  CONST_19  C16  C17  C18  C10  180.00   0.0  0
 FU6  CONST_20  C13  C18  C10  N11    0.00   0.0  0
 FU6  CONST_21  C17  C18  C10  N11  180.00   0.0  0
 FU6  CONST_22  C18  C13  N12  N11    0.00   0.0  0
 FU6  CONST_23  C14  C13  N12  N11  180.00   0.0  0
 FU6  CONST_24  C18  C10  N11  N12    0.00   0.0  0
 FU6  CONST_25  C17  C18  C13  N12  180.00   0.0  0
 FU6  CONST_26  C15  C14  C13  N12  180.00   0.0  0
 FU6  CONST_27  C16  C17  C18  C13    0.00   0.0  0
 FU6  CONST_28  C16  C15  C14  C13    0.00   0.0  0
 FU6  CONST_29  C17  C18  C13  C14    0.00   0.0  0
 FU6  CONST_30  C17  C16  C15  C14    0.00   0.0  0
 FU6  CONST_31  C18  C13  C14  C15    0.00   0.0  0
 FU6  CONST_32  C18  C17  C16  C15    0.00   0.0  0
 FU6  CONST_33  C06  C05  C04  N03  180.00   0.0  0
 FU6  CONST_34  C08  C09  C04  N03  180.00   0.0  0
 FU6  CONST_35  C19  C06  C05  C04  180.00   0.0  0
 FU6  CONST_36  C19  C06  C07  C08  180.00   0.0  0
 FU6  CONST_37  H3   C07  C06  C05  180.00   0.0  0
 FU6  CONST_38  H4   C09  C04  C05  180.00   0.0  0
 FU6  CONST_39  H2   C05  C06  C07  180.00   0.0  0
 FU6  CONST_40  H5   N12  N11  C10  180.00   0.0  0
 FU6  CONST_41  H9   C17  C18  C10    0.00   0.0  0
 FU6  CONST_42  H6   C14  C13  N12    0.00   0.0  0
 FU6  CONST_43  H7   C15  C14  C13  180.00   0.0  0
 FU6  CONST_44  H8   C16  C15  C14  180.00   0.0  0
 FU6  CONST_45  C05  C04  N03  C02  180.00   0.0  0
 FU6  CONST_46  C09  C04  N03  C02    0.00   0.0  0
 FU6  CONST_47  H1   N03  C04  C05    0.00   0.0  0
 FU6  CONST_48  C04  N03  C02  O01    0.00   0.0  0
 FU6  CONST_49  C25  C02  N03  C04  180.00   0.0  0
 FU6  CONST_50  C22  N21  C19  C06  180.00   0.0  0
 FU6  CONST_51  H15  N21  C19  C06    0.00   0.0  0
 FU6  CONST_52  C22  N21  C19  O20    0.00   0.0  0
 FU6  Var_01    N21  C19  C06  C05  155.65  30.0  2
 FU6  Var_02    C26  C25  C02  O01   -0.53  30.0  2
 FU6  Var_03    C23  C22  N21  C19   75.85  30.0  2
 FU6  Var_04    H13  C26  C25  C02  179.90   0.0  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
 FU6  plan-1  N03  0.020
 FU6  plan-1  C04  0.020
 FU6  plan-1  C05  0.020
 FU6  plan-1  C06  0.020
 FU6  plan-1  C07  0.020
 FU6  plan-1  C08  0.020
 FU6  plan-1  C09  0.020
 FU6  plan-1  C10  0.020
 FU6  plan-1  C19  0.020
 FU6  plan-1  H2   0.020
 FU6  plan-1  H3   0.020
 FU6  plan-1  H4   0.020
 FU6  plan-2  C02  0.020
 FU6  plan-2  C25  0.020
 FU6  plan-2  C26  0.020
 FU6  plan-2  H12  0.020
 FU6  plan-2  H13  0.020
 FU6  plan-2  H14  0.020
 FU6  plan-3  C08  0.020
 FU6  plan-3  C10  0.020
 FU6  plan-3  N11  0.020
 FU6  plan-3  N12  0.020
 FU6  plan-3  C13  0.020
 FU6  plan-3  C14  0.020
 FU6  plan-3  C15  0.020
 FU6  plan-3  C16  0.020
 FU6  plan-3  C17  0.020
 FU6  plan-3  C18  0.020
 FU6  plan-3  H6   0.020
 FU6  plan-3  H7   0.020
 FU6  plan-3  H8   0.020
 FU6  plan-3  H9   0.020
 FU6  plan-3  H5   0.020
 FU6  plan-4  O01  0.020
 FU6  plan-4  C02  0.020
 FU6  plan-4  N03  0.020
 FU6  plan-4  C04  0.020
 FU6  plan-4  C25  0.020
 FU6  plan-4  H1   0.020
 FU6  plan-5  C06  0.020
 FU6  plan-5  C19  0.020
 FU6  plan-5  O20  0.020
 FU6  plan-5  N21  0.020
 FU6  plan-5  C22  0.020
 FU6  plan-5  H15  0.020

