# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 13:13:07 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 5-iodanyl-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1ccc2[nH]ncc2c1
#
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
 8NY  8NY  '5-iodanyl-1H-indazole    '  ligand  15  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8NY
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
 8NY  C1    C  CR16  0  -0.240  -0.4879  -1.5170   0.0132
 8NY  C2    C  CR16  0  -0.275  -1.8425  -1.7550   0.0120
 8NY  C3    C  CR56  0   0.420  -2.6869  -0.6398   0.0020
 8NY  C4    C  CR56  0  -0.089  -2.1855   0.6733  -0.0071
 8NY  C5    C  CR16  0  -0.285  -0.8034   0.9032  -0.0058
 8NY  C6    C  CR6   0  -0.236   0.0171  -0.1993   0.0045
 8NY  I7    I  I     0   0.046   2.1062   0.0696   0.0065
 8NY  C8    C  CR15  0  -0.117  -3.3485   1.4898  -0.0172
 8NY  N9    N  N     0  -0.222  -4.4298   0.7523  -0.0145
 8NY  N10   N  NR15  0  -0.541  -4.0328  -0.5210  -0.0028
 8NY  H1    H  HCR6  0   0.281   0.1928  -2.3569   0.0212
 8NY  H2    H  HCR6  0   0.282  -2.2274  -2.7659   0.0192
 8NY  H5    H  HCR6  0   0.281  -0.4124   1.9118  -0.0132
 8NY  H8    H  HCR5  0   0.273  -3.4143   2.5669  -0.0257
 8NY  HN10  H  HNR5  0   0.421  -4.7187  -1.2580   0.0003

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
 8NY  C1   C2    aromatic  1.375  0.020  1.375
 8NY  C1   C6    aromatic  1.411  0.020  1.411
 8NY  C2   C3    aromatic  1.399  0.020  1.399
 8NY  C3   C4    aromatic  1.406  0.020  1.406
 8NY  C3   N10   aromatic  1.351  0.020  1.351
 8NY  C4   C5    aromatic  1.401  0.020  1.401
 8NY  C4   C8    aromatic  1.421  0.020  1.421
 8NY  C5   C6    aromatic  1.374  0.020  1.374
 8NY  C6   I7    single    2.106  0.020  2.106
 8NY  C8   N9    aromatic  1.309  0.020  1.309
 8NY  N9   N10   aromatic  1.334  0.020  1.334
 8NY  C1   H1    single    0.930  0.020  1.080
 8NY  C2   H2    single    0.930  0.020  1.080
 8NY  C5   H5    single    0.930  0.020  1.080
 8NY  C8   H8    single    0.930  0.020  1.080
 8NY  N10  HN10  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
 8NY  H1    C1   C6  120.01  3.000
 8NY  H1    C1   C2  119.06  3.000
 8NY  C6    C1   C2  120.94  3.000
 8NY  H2    C2   C3  122.02  3.000
 8NY  H2    C2   C1  120.81  3.000
 8NY  C3    C2   C1  117.16  3.000
 8NY  N10   C3   C4  105.85  3.000
 8NY  N10   C3   C2  132.18  3.000
 8NY  C4    C3   C2  121.97  3.000
 8NY  C8    C4   C5  135.49  3.000
 8NY  C8    C4   C3  104.18  3.000
 8NY  C5    C4   C3  120.34  3.000
 8NY  H5    C5   C6  122.16  3.000
 8NY  H5    C5   C4  120.63  3.000
 8NY  C6    C5   C4  117.21  3.000
 8NY  I7    C6   C5  119.32  3.000
 8NY  I7    C6   C1  118.31  3.000
 8NY  C5    C6   C1  122.38  3.000
 8NY  H8    C8   N9  120.80  3.000
 8NY  H8    C8   C4  128.57  3.000
 8NY  N9    C8   C4  110.63  3.000
 8NY  N10   N9   C8  106.98  3.000
 8NY  HN10  N10  N9  119.74  3.000
 8NY  HN10  N10  C3  127.90  3.000
 8NY  N9    N10  C3  112.36  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
 8NY  CONST_01  C4    C3   C2   C1    0.00  0.0  0
 8NY  CONST_02  N10   C3   C2   C1  180.00  0.0  0
 8NY  CONST_03  C4    C5   C6   C1    0.00  0.0  0
 8NY  CONST_04  C5    C6   C1   C2    0.00  0.0  0
 8NY  CONST_05  C5    C4   C3   C2    0.00  0.0  0
 8NY  CONST_06  C8    C4   C3   C2  180.00  0.0  0
 8NY  CONST_07  N9    N10  C3   C2  180.00  0.0  0
 8NY  CONST_08  C6    C1   C2   C3    0.00  0.0  0
 8NY  CONST_09  C6    C5   C4   C3    0.00  0.0  0
 8NY  CONST_10  N9    C8   C4   C3    0.00  0.0  0
 8NY  CONST_11  C8    N9   N10  C3    0.00  0.0  0
 8NY  CONST_12  N9    N10  C3   C4    0.00  0.0  0
 8NY  CONST_13  N10   N9   C8   C4    0.00  0.0  0
 8NY  CONST_14  N10   C3   C4   C5  180.00  0.0  0
 8NY  CONST_15  N9    C8   C4   C5  180.00  0.0  0
 8NY  CONST_16  C8    C4   C5   C6  180.00  0.0  0
 8NY  CONST_17  N10   C3   C4   C8    0.00  0.0  0
 8NY  CONST_18  I7    C6   C1   C2  180.00  0.0  0
 8NY  CONST_19  I7    C6   C5   C4  180.00  0.0  0
 8NY  CONST_20  H5    C5   C6   C1  180.00  0.0  0
 8NY  CONST_21  HN10  N10  C3   C2    0.00  0.0  0
 8NY  CONST_22  H1    C1   C2   C3  180.00  0.0  0
 8NY  CONST_23  H8    C8   C4   C3  180.00  0.0  0
 8NY  CONST_24  H2    C2   C3   C4  180.00  0.0  0

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
 8NY  plan-1  C1    0.020
 8NY  plan-1  C2    0.020
 8NY  plan-1  C3    0.020
 8NY  plan-1  C4    0.020
 8NY  plan-1  C5    0.020
 8NY  plan-1  C6    0.020
 8NY  plan-1  I7    0.020
 8NY  plan-1  C8    0.020
 8NY  plan-1  N9    0.020
 8NY  plan-1  N10   0.020
 8NY  plan-1  H1    0.020
 8NY  plan-1  H2    0.020
 8NY  plan-1  H5    0.020
 8NY  plan-1  H8    0.020
 8NY  plan-1  HN10  0.020

