# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 04:55:54 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: 5-bromanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1n[nH]c2ccc(Br)cc12
#
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
 7RI  7RI  "5-bromanyl-N-methyl-1H-indazole-3-carboxamide"
  ligand  22  14  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7RI
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
 7RI  C10  C   CR56  0  -0.058  23.1550  -24.5743  26.3766
 7RI  C01  C   CH3   0  -0.513  22.1741  -29.4875  25.9830
 7RI  C03  C   C     0   0.514  22.8252  -27.1511  26.2148
 7RI  C04  C   CR5   0   0.087  22.3583  -25.7485  26.2594
 7RI  C07  C   CR56  0   0.424  22.2185  -23.5285  26.3713
 7RI  C08  C   CR16  0  -0.278  22.5933  -22.1860  26.4681
 7RI  C09  C   CR16  0  -0.237  23.9373  -21.9180  26.5651
 7RI  C11  C   CR16  0  -0.309  24.5241  -24.2888  26.4752
 7RI  C12  C   CR6   0  -0.115  24.8818  -22.9652  26.5649
 7RI  N02  N   NH1   0  -0.636  21.8740  -28.0781  26.0536
 7RI  N05  N   N     0  -0.234  21.0848  -25.4323  26.1903
 7RI  N06  N   NR15  0  -0.529  21.0025  -24.1163  26.2574
 7RI  O14  O   O     0  -0.483  24.0173  -27.4126  26.3212
 7RI  BR   BR  BR    0  -0.047  26.7129  -22.5093  26.6929
 7RI  H1   H   HCH3  0   0.252  21.2405  -30.0315  25.8739
 7RI  H2   H   HCH3  0   0.239  22.8105  -29.7238  25.1294
 7RI  H3   H   HCH3  0   0.239  22.6715  -29.8386  26.8875
 7RI  H4   H   HCR6  0   0.286  21.8646  -21.3869  26.4657
 7RI  H5   H   HCR6  0   0.285  24.2687  -20.8913  26.6411
 7RI  H6   H   HCR6  0   0.279  25.2575  -25.0817  26.4772
 7RI  H7   H   HNH1  0   0.408  20.9166  -27.7798  25.9626
 7RI  H8   H   HNR5  0   0.427  20.0997  -23.6672  26.2222

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
 7RI  O14  C03  double    1.225  0.020  1.225
 7RI  C01  N02  single    1.443  0.020  1.443
 7RI  N05  C04  aromatic  1.314  0.020  1.314
 7RI  N05  N06  aromatic  1.320  0.020  1.320
 7RI  C03  N02  single    1.338  0.020  1.338
 7RI  C03  C04  single    1.479  0.020  1.479
 7RI  C04  C10  aromatic  1.424  0.020  1.424
 7RI  N06  C07  aromatic  1.355  0.020  1.355
 7RI  C07  C10  aromatic  1.404  0.020  1.404
 7RI  C07  C08  aromatic  1.397  0.020  1.397
 7RI  C10  C11  aromatic  1.402  0.020  1.402
 7RI  C08  C09  aromatic  1.374  0.020  1.374
 7RI  C11  C12  aromatic  1.374  0.020  1.374
 7RI  C09  C12  aromatic  1.410  0.020  1.410
 7RI  C12  BR   single    1.891  0.020  1.891
 7RI  C01  H1   single    0.970  0.020  1.090
 7RI  C01  H2   single    0.970  0.020  1.090
 7RI  C01  H3   single    0.970  0.020  1.090
 7RI  C08  H4   single    0.930  0.020  1.080
 7RI  C09  H5   single    0.930  0.020  1.080
 7RI  C11  H6   single    0.930  0.020  1.080
 7RI  N02  H7   single    0.860  0.020  1.020
 7RI  N06  H8   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
 7RI  C11  C10  C07  120.00  3.000
 7RI  C11  C10  C04  136.07  3.000
 7RI  C07  C10  C04  103.93  3.000
 7RI  H3   C01  H2   108.26  3.000
 7RI  H3   C01  H1   108.31  3.000
 7RI  H2   C01  H1   108.32  3.000
 7RI  H3   C01  N02  111.65  3.000
 7RI  H2   C01  N02  111.80  3.000
 7RI  H1   C01  N02  108.39  3.000
 7RI  O14  C03  N02  123.67  3.000
 7RI  N02  C03  C04  115.87  3.000
 7RI  O14  C03  C04  120.46  3.000
 7RI  N05  C04  C03  122.18  3.000
 7RI  C03  C04  C10  127.44  3.000
 7RI  N05  C04  C10  110.38  3.000
 7RI  N06  C07  C08  131.54  3.000
 7RI  C08  C07  C10  122.45  3.000
 7RI  N06  C07  C10  106.01  3.000
 7RI  H4   C08  C09  121.01  3.000
 7RI  H4   C08  C07  121.94  3.000
 7RI  C09  C08  C07  117.05  3.000
 7RI  H5   C09  C12  119.98  3.000
 7RI  H5   C09  C08  119.34  3.000
 7RI  C12  C09  C08  120.69  3.000
 7RI  H6   C11  C12  122.03  3.000
 7RI  H6   C11  C10  120.90  3.000
 7RI  C12  C11  C10  117.06  3.000
 7RI  BR   C12  C11  119.25  3.000
 7RI  BR   C12  C09  118.00  3.000
 7RI  C11  C12  C09  122.75  3.000
 7RI  H7   N02  C03  118.79  3.000
 7RI  H7   N02  C01  118.86  3.000
 7RI  C03  N02  C01  122.34  3.000
 7RI  N06  N05  C04  107.31  3.000
 7RI  H8   N06  N05  119.84  3.000
 7RI  H8   N06  C07  127.79  3.000
 7RI  N05  N06  C07  112.37  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
 7RI  CONST_01  N06  N05  C04  C10     0.00   0.0  0
 7RI  CONST_02  N05  N06  C07  C10     0.00   0.0  0
 7RI  CONST_03  C09  C08  C07  C10     0.00   0.0  0
 7RI  CONST_04  C09  C12  C11  C10     0.00   0.0  0
 7RI  CONST_05  C07  N06  N05  C04     0.00   0.0  0
 7RI  CONST_06  N06  C07  C10  C04     0.00   0.0  0
 7RI  CONST_07  C08  C07  C10  C04   180.00   0.0  0
 7RI  CONST_08  C12  C11  C10  C04   180.00   0.0  0
 7RI  CONST_09  N05  C04  C10  C07     0.00   0.0  0
 7RI  CONST_10  C12  C11  C10  C07     0.00   0.0  0
 7RI  CONST_11  C12  C09  C08  C07     0.00   0.0  0
 7RI  CONST_12  N05  N06  C07  C08   180.00   0.0  0
 7RI  CONST_13  C11  C10  C07  C08     0.00   0.0  0
 7RI  CONST_14  C11  C12  C09  C08     0.00   0.0  0
 7RI  CONST_15  N06  C07  C08  C09   180.00   0.0  0
 7RI  CONST_16  N05  C04  C10  C11   180.00   0.0  0
 7RI  CONST_17  N06  C07  C10  C11   180.00   0.0  0
 7RI  CONST_18  BR   C12  C11  C10   180.00   0.0  0
 7RI  CONST_19  N06  N05  C04  C03   180.00   0.0  0
 7RI  CONST_20  C07  C10  C04  C03   180.00   0.0  0
 7RI  CONST_21  C11  C10  C04  C03     0.00   0.0  0
 7RI  CONST_22  BR   C12  C09  C08   180.00   0.0  0
 7RI  CONST_23  H8   N06  C07  C10   180.00   0.0  0
 7RI  CONST_24  H4   C08  C07  C10   180.00   0.0  0
 7RI  CONST_25  H8   N06  N05  C04   180.00   0.0  0
 7RI  CONST_26  H6   C11  C10  C04     0.00   0.0  0
 7RI  CONST_27  H6   C11  C10  C07   180.00   0.0  0
 7RI  CONST_28  H5   C09  C08  C07   180.00   0.0  0
 7RI  CONST_29  H8   N06  C07  C08     0.00   0.0  0
 7RI  CONST_30  H6   C11  C12  C09   180.00   0.0  0
 7RI  CONST_31  H5   C09  C12  C11   180.00   0.0  0
 7RI  CONST_32  H4   C08  C09  C12   180.00   0.0  0
 7RI  CONST_33  H4   C08  C07  N06     0.00   0.0  0
 7RI  CONST_34  C04  C03  N02  C01   180.00   0.0  0
 7RI  CONST_35  H7   N02  C03  C04     0.00   0.0  0
 7RI  CONST_36  O14  C03  N02  C01     0.00   0.0  0
 7RI  CONST_37  H7   N02  C03  O14   180.00   0.0  0
 7RI  Var_01    O14  C03  C04  C10     2.19  30.0  2
 7RI  Var_02    N02  C03  C04  C10  -177.77  30.0  2
 7RI  Var_03    N05  C04  C03  N02     2.19  30.0  2
 7RI  Var_04    O14  C03  C04  N05  -177.84  30.0  2
 7RI  Var_05    H1   C01  N02  C03   178.73  30.0  3
 7RI  Var_06    H2   C01  N02  C03   -61.94  30.0  3
 7RI  Var_07    H3   C01  N02  C03    59.51  30.0  3

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
 7RI  plan-1  C10  0.020
 7RI  plan-1  C03  0.020
 7RI  plan-1  C04  0.020
 7RI  plan-1  C07  0.020
 7RI  plan-1  C08  0.020
 7RI  plan-1  C09  0.020
 7RI  plan-1  C11  0.020
 7RI  plan-1  C12  0.020
 7RI  plan-1  N05  0.020
 7RI  plan-1  N06  0.020
 7RI  plan-1  BR   0.020
 7RI  plan-1  H4   0.020
 7RI  plan-1  H5   0.020
 7RI  plan-1  H6   0.020
 7RI  plan-1  H8   0.020
 7RI  plan-2  C01  0.020
 7RI  plan-2  C03  0.020
 7RI  plan-2  C04  0.020
 7RI  plan-2  N02  0.020
 7RI  plan-2  O14  0.020
 7RI  plan-2  H7   0.020

