# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:39:41 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2c([nH]nc2c3cccc(NC(=O)C=C)c3)c1
#
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
 95U  95U  N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide  ligand  36  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_95U
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
 95U  O21  O  O     0  -0.467   3.6146   1.7410  -0.1753
 95U  C18  C  C     0   0.539   4.3163   0.7485  -0.2744
 95U  C19  C  C1    0  -0.337   5.7803   0.8195  -0.5156
 95U  C20  C  C2    0  -0.467   6.4059   1.9845  -0.6386
 95U  N17  N  NH1   0  -0.764   3.8550  -0.5257  -0.1765
 95U  C15  C  CR6   0   0.400   2.5574  -0.9869   0.0568
 95U  C16  C  CR16  0  -0.373   1.4346  -0.1653   0.1191
 95U  C11  C  CR6   0   0.095   0.1721  -0.7161   0.3488
 95U  C12  C  CR16  0  -0.348   0.0341  -2.0913   0.5191
 95U  C13  C  CR16  0  -0.226   1.1540  -2.9073   0.4477
 95U  C14  C  CR16  0  -0.358   2.4053  -2.3677   0.2185
 95U  C7   C  CR5   0   0.197  -0.9949   0.1668   0.4233
 95U  N8   N  N     0  -0.254  -0.8781   1.4025   0.8579
 95U  N9   N  NR15  0  -0.544  -2.0862   1.9565   0.8025
 95U  C5   C  CR56  0   0.441  -3.0253   1.1040   0.3332
 95U  C6   C  CR56  0  -0.120  -2.3524  -0.0979   0.0615
 95U  C4   C  CR16  0  -0.358  -4.3966   1.2737   0.1086
 95U  C3   C  CR6   0   0.085  -5.0977   0.2077  -0.4121
 95U  C10  C  CH3   0  -0.724  -6.5705   0.3095  -0.6797
 95U  C2   C  CR16  0  -0.298  -4.4233  -1.0033  -0.7090
 95U  C1   C  CR16  0  -0.328  -3.0780  -1.1679  -0.4850
 95U  H1   H  H     0   0.276   6.3361  -0.1087  -0.5908
 95U  H2   H  H     0   0.262   5.8783   2.9270  -0.5695
 95U  H3   H  H     0   0.265   7.4719   2.0287  -0.8120
 95U  H4   H  HNH1  0   0.420   4.5486  -1.2538  -0.2575
 95U  H5   H  HCR6  0   0.276   1.5257   0.8992  -0.0187
 95U  H6   H  HCR6  0   0.254  -0.9322  -2.5268   0.7341
 95U  H7   H  HCR6  0   0.264   1.0517  -3.9762   0.5796
 95U  H8   H  HCR6  0   0.273   3.2712  -3.0171   0.1674
 95U  H10  H  HCR6  0   0.264  -4.8886   2.2117   0.3345
 95U  H11  H  HCH3  0   0.247  -6.7933   0.1129  -1.7296
 95U  H12  H  HCH3  0   0.248  -7.1272  -0.4240  -0.0940
 95U  H13  H  HCH3  0   0.245  -6.9569   1.2975  -0.4336
 95U  H14  H  HCR6  0   0.249  -4.9919  -1.8233  -1.1308
 95U  H15  H  HCR6  0   0.252  -2.5993  -2.1040  -0.7402
 95U  H16  H  HNR5  0   0.417  -2.2134   2.9054   1.1145

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
 95U  C13  C14  aromatic  1.382  0.020  1.382
 95U  C13  C12  aromatic  1.388  0.020  1.388
 95U  C14  C15  aromatic  1.399  0.020  1.399
 95U  C12  C11  aromatic  1.392  0.020  1.392
 95U  N8   C7   aromatic  1.315  0.020  1.315
 95U  N8   N9   aromatic  1.330  0.020  1.330
 95U  C15  N17  single    1.397  0.020  1.397
 95U  C15  C16  aromatic  1.393  0.020  1.393
 95U  C11  C16  aromatic  1.397  0.020  1.397
 95U  C11  C7   single    1.465  0.020  1.465
 95U  N17  C18  single    1.359  0.020  1.359
 95U  C7   C6   aromatic  1.430  0.020  1.430
 95U  C19  C18  single    1.485  0.020  1.485
 95U  C19  C20  double    1.328  0.020  1.328
 95U  N9   C5   aromatic  1.352  0.020  1.352
 95U  C18  O21  double    1.220  0.020  1.220
 95U  C5   C6   aromatic  1.404  0.020  1.404
 95U  C5   C4   aromatic  1.400  0.020  1.400
 95U  C6   C1   aromatic  1.404  0.020  1.404
 95U  C4   C3   aromatic  1.378  0.020  1.378
 95U  C1   C2   aromatic  1.374  0.020  1.374
 95U  C3   C2   aromatic  1.418  0.020  1.418
 95U  C3   C10  single    1.500  0.020  1.500
 95U  C19  H1   single    0.930  0.020  1.080
 95U  C20  H2   single    0.930  0.020  1.080
 95U  C20  H3   single    0.930  0.020  1.080
 95U  N17  H4   single    0.860  0.020  1.020
 95U  C16  H5   single    0.930  0.020  1.080
 95U  C12  H6   single    0.930  0.020  1.080
 95U  C13  H7   single    0.930  0.020  1.080
 95U  C14  H8   single    0.930  0.020  1.080
 95U  C4   H10  single    0.930  0.020  1.080
 95U  C10  H11  single    0.970  0.020  1.090
 95U  C10  H12  single    0.970  0.020  1.090
 95U  C10  H13  single    0.970  0.020  1.090
 95U  C2   H14  single    0.930  0.020  1.080
 95U  C1   H15  single    0.930  0.020  1.080
 95U  N9   H16  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
 95U  N17  C18  C19  113.03  3.000
 95U  C19  C18  O21  122.78  3.000
 95U  N17  C18  O21  124.20  3.000
 95U  H1   C19  C20  120.20  3.000
 95U  H1   C19  C18  118.39  3.000
 95U  C20  C19  C18  121.42  3.000
 95U  H3   C20  H2   117.09  3.000
 95U  H3   C20  C19  121.02  3.000
 95U  H2   C20  C19  121.89  3.000
 95U  H4   N17  C15  114.45  3.000
 95U  H4   N17  C18  115.95  3.000
 95U  C15  N17  C18  129.58  3.000
 95U  C14  C15  C16  119.32  3.000
 95U  C16  C15  N17  124.17  3.000
 95U  C14  C15  N17  116.51  3.000
 95U  H5   C16  C11  119.16  3.000
 95U  H5   C16  C15  120.61  3.000
 95U  C11  C16  C15  120.23  3.000
 95U  C7   C11  C12  120.66  3.000
 95U  C7   C11  C16  119.39  3.000
 95U  C12  C11  C16  119.95  3.000
 95U  H6   C12  C13  119.63  3.000
 95U  H6   C12  C11  120.70  3.000
 95U  C13  C12  C11  119.64  3.000
 95U  H7   C13  C14  119.44  3.000
 95U  H7   C13  C12  119.91  3.000
 95U  C14  C13  C12  120.65  3.000
 95U  H8   C14  C13  119.83  3.000
 95U  H8   C14  C15  119.96  3.000
 95U  C13  C14  C15  120.21  3.000
 95U  C6   C7   N8   110.00  3.000
 95U  C6   C7   C11  129.18  3.000
 95U  N8   C7   C11  120.82  3.000
 95U  N9   N8   C7   107.27  3.000
 95U  H16  N9   C5   127.86  3.000
 95U  H16  N9   N8   119.63  3.000
 95U  C5   N9   N8   112.49  3.000
 95U  C4   C5   C6   122.84  3.000
 95U  C4   C5   N9   131.26  3.000
 95U  C6   C5   N9   105.89  3.000
 95U  C1   C6   C5   118.69  3.000
 95U  C1   C6   C7   136.94  3.000
 95U  C5   C6   C7   104.34  3.000
 95U  H10  C4   C3   121.18  3.000
 95U  H10  C4   C5   121.10  3.000
 95U  C3   C4   C5   117.73  3.000
 95U  C2   C3   C10  119.18  3.000
 95U  C10  C3   C4   120.95  3.000
 95U  C2   C3   C4   119.86  3.000
 95U  H13  C10  H12  107.91  3.000
 95U  H13  C10  H11  107.96  3.000
 95U  H12  C10  H11  106.93  3.000
 95U  H13  C10  C3   111.69  3.000
 95U  H12  C10  C3   111.07  3.000
 95U  H11  C10  C3   111.08  3.000
 95U  H14  C2   C1   119.13  3.000
 95U  H14  C2   C3   118.59  3.000
 95U  C1   C2   C3   122.28  3.000
 95U  H15  C1   C2   119.91  3.000
 95U  H15  C1   C6   121.51  3.000
 95U  C2   C1   C6   118.58  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
 95U  CONST_01  C12  C13  C14  C15    0.00   0.0  0
 95U  CONST_02  C12  C11  C16  C15    0.00   0.0  0
 95U  CONST_03  C7   C11  C16  C15  180.00   0.0  0
 95U  CONST_04  C13  C14  C15  C16    0.00   0.0  0
 95U  CONST_05  C13  C12  C11  C16    0.00   0.0  0
 95U  CONST_08  C14  C13  C12  C11    0.00   0.0  0
 95U  CONST_09  C14  C15  C16  C11    0.00   0.0  0
 95U  CONST_10  N9   N8   C7   C11  180.00   0.0  0
 95U  CONST_11  C5   C6   C7   C11  180.00   0.0  0
 95U  CONST_12  C1   C6   C7   C11    0.00   0.0  0
 95U  CONST_15  C7   C11  C12  C13  180.00   0.0  0
 95U  CONST_16  C5   N9   N8   C7     0.00   0.0  0
 95U  CONST_17  N9   C5   C6   C7     0.00   0.0  0
 95U  CONST_18  C4   C5   C6   C7   180.00   0.0  0
 95U  CONST_19  C2   C1   C6   C7   180.00   0.0  0
 95U  CONST_20  C5   C6   C7   N8     0.00   0.0  0
 95U  CONST_21  C1   C6   C7   N8   180.00   0.0  0
 95U  CONST_22  C6   C5   N9   N8     0.00   0.0  0
 95U  CONST_23  C4   C5   N9   N8   180.00   0.0  0
 95U  CONST_24  C6   C7   N8   N9     0.00   0.0  0
 95U  CONST_25  C1   C6   C5   N9   180.00   0.0  0
 95U  CONST_26  C3   C4   C5   N9   180.00   0.0  0
 95U  CONST_27  C2   C1   C6   C5     0.00   0.0  0
 95U  CONST_28  C2   C3   C4   C5     0.00   0.0  0
 95U  CONST_29  C3   C4   C5   C6     0.00   0.0  0
 95U  CONST_30  C3   C2   C1   C6     0.00   0.0  0
 95U  CONST_31  C1   C6   C5   C4     0.00   0.0  0
 95U  CONST_32  C1   C2   C3   C4     0.00   0.0  0
 95U  CONST_33  C13  C14  C15  N17  180.00   0.0  0
 95U  CONST_34  C11  C16  C15  N17  180.00   0.0  0
 95U  CONST_35  C10  C3   C4   C5   180.00   0.0  0
 95U  CONST_36  C1   C2   C3   C10  180.00   0.0  0
 95U  CONST_37  H7   C13  C14  C15  180.00   0.0  0
 95U  CONST_38  H8   C14  C15  C16  180.00   0.0  0
 95U  CONST_39  H6   C12  C11  C16  180.00   0.0  0
 95U  CONST_40  H5   C16  C11  C12  180.00   0.0  0
 95U  CONST_41  H16  N9   N8   C7   180.00   0.0  0
 95U  CONST_42  H15  C1   C6   C7     0.00   0.0  0
 95U  CONST_43  H10  C4   C5   N9     0.00   0.0  0
 95U  CONST_44  H14  C2   C1   C6   180.00   0.0  0
 95U  CONST_45  C14  C15  N17  C18  180.00   0.0  0
 95U  CONST_46  C16  C15  N17  C18    0.00   0.0  0
 95U  CONST_47  H4   N17  C15  C16  180.00   0.0  0
 95U  CONST_48  C15  N17  C18  O21    0.00   0.0  0
 95U  CONST_49  C15  N17  C18  C19  180.00   0.0  0
 95U  Var_01    H11  C10  C3   C4   121.81  30.0  2
 95U  Var_02    C20  C19  C18  O21   -0.08  30.0  2
 95U  Var_03    H2   C20  C19  C18   -0.06   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
 95U  plan-1  N17  0.020
 95U  plan-1  C15  0.020
 95U  plan-1  C16  0.020
 95U  plan-1  C11  0.020
 95U  plan-1  C12  0.020
 95U  plan-1  C13  0.020
 95U  plan-1  C14  0.020
 95U  plan-1  C7   0.020
 95U  plan-1  H5   0.020
 95U  plan-1  H6   0.020
 95U  plan-1  H7   0.020
 95U  plan-1  H8   0.020
 95U  plan-2  C11  0.020
 95U  plan-2  C7   0.020
 95U  plan-2  N8   0.020
 95U  plan-2  N9   0.020
 95U  plan-2  C5   0.020
 95U  plan-2  C6   0.020
 95U  plan-2  C4   0.020
 95U  plan-2  C3   0.020
 95U  plan-2  C10  0.020
 95U  plan-2  C2   0.020
 95U  plan-2  C1   0.020
 95U  plan-2  H10  0.020
 95U  plan-2  H14  0.020
 95U  plan-2  H15  0.020
 95U  plan-2  H16  0.020
 95U  plan-3  O21  0.020
 95U  plan-3  C18  0.020
 95U  plan-3  C19  0.020
 95U  plan-3  N17  0.020
 95U  plan-3  C15  0.020
 95U  plan-3  H4   0.020
 95U  plan-4  C18  0.020
 95U  plan-4  C19  0.020
 95U  plan-4  C20  0.020
 95U  plan-4  H1   0.020
 95U  plan-4  H2   0.020
 95U  plan-4  H3   0.020

