# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 12:18:11 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 3,4,5,6,7-pentabromo-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1n[nH]c2c(Br)c(Br)c(Br)c(Br)c12
#
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
 K6X  K6X  3,4,5,6,7-pentabromo-1H-indazole  ligand  15  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K6X
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
 K6X  C1    C   CR6   0  -0.207   0.8446   0.5276  -0.0100
 K6X  C2    C   CR56  0   0.054   1.1020  -0.8503  -0.0244
 K6X  C3    C   CR56  0   0.555   0.0204  -1.7457  -0.0250
 K6X  C4    C   CR6   0  -0.150  -1.3095  -1.3192  -0.0122
 K6X  C5    C   CR6   0  -0.113  -1.5457   0.0381   0.0025
 K6X  C6    C   CR6   0  -0.093  -0.4669   0.9650   0.0024
 K6X  BR13  BR  BR    0   0.042   2.2684   1.7329  -0.0096
 K6X  BR15  BR  BR    0   0.049  -0.8364   2.7998   0.0202
 K6X  BR17  BR  BR    0   0.061  -3.3082   0.6546   0.0222
 K6X  BR19  BR  BR    0   0.064  -2.6575  -2.6063  -0.0156
 K6X  N21   N   NR15  0  -0.553   0.5434  -2.9856  -0.0389
 K6X  N23   N   N     0  -0.184   1.8706  -2.9692  -0.0468
 K6X  C25   C   CR5   0   0.024   2.2327  -1.7180  -0.0385
 K6X  BR28  BR  BR    0   0.014   4.0409  -1.3021  -0.0463
 K6X  HN21  H   HNR5  0   0.438   0.0596  -3.8714  -0.0411

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
 K6X  C6    C1    aromatic  1.383  0.020  1.383
 K6X  C1    C2    aromatic  1.402  0.020  1.402
 K6X  C1    BR13  single    1.865  0.020  1.865
 K6X  C3    C2    aromatic  1.404  0.020  1.404
 K6X  C2    C25   aromatic  1.425  0.020  1.425
 K6X  C4    C3    aromatic  1.397  0.020  1.397
 K6X  C3    N21   aromatic  1.346  0.020  1.346
 K6X  BR19  C4    single    1.864  0.020  1.864
 K6X  C5    C4    aromatic  1.378  0.020  1.378
 K6X  BR17  C5    single    1.867  0.020  1.867
 K6X  C5    C6    aromatic  1.422  0.020  1.422
 K6X  BR15  C6    single    1.872  0.020  1.872
 K6X  N21   N23   aromatic  1.327  0.020  1.327
 K6X  C25   N23   aromatic  1.303  0.020  1.303
 K6X  C25   BR28  single    1.855  0.020  1.855
 K6X  N21   HN21  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
 K6X  BR13  C1   C6   121.30  3.000
 K6X  BR13  C1   C2   119.67  3.000
 K6X  C6    C1   C2   119.03  3.000
 K6X  C25   C2   C3   102.87  3.000
 K6X  C25   C2   C1   138.09  3.000
 K6X  C3    C2   C1   119.04  3.000
 K6X  N21   C3   C4   130.65  3.000
 K6X  N21   C3   C2   106.75  3.000
 K6X  C4    C3   C2   122.60  3.000
 K6X  BR19  C4   C5   123.80  3.000
 K6X  C5    C4   C3   117.66  3.000
 K6X  BR19  C4   C3   118.54  3.000
 K6X  BR17  C5   C6   120.05  3.000
 K6X  C6    C5   C4   120.79  3.000
 K6X  BR17  C5   C4   119.16  3.000
 K6X  BR15  C6   C5   119.28  3.000
 K6X  BR15  C6   C1   119.83  3.000
 K6X  C5    C6   C1   120.88  3.000
 K6X  HN21  N21  N23  119.35  3.000
 K6X  HN21  N21  C3   128.48  3.000
 K6X  N23   N21  C3   112.16  3.000
 K6X  C25   N23  N21  106.85  3.000
 K6X  BR28  C25  N23  119.10  3.000
 K6X  BR28  C25  C2   129.54  3.000
 K6X  N23   C25  C2   111.36  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
 K6X  CONST_01  C4    C5   C6   C1      0.00  0.0  0
 K6X  CONST_02  C4    C3   C2   C1      0.00  0.0  0
 K6X  CONST_03  N21   C3   C2   C1    180.00  0.0  0
 K6X  CONST_04  N23   C25  C2   C1    180.00  0.0  0
 K6X  CONST_05  C5    C6   C1   C2      0.00  0.0  0
 K6X  CONST_06  C5    C4   C3   C2      0.00  0.0  0
 K6X  CONST_07  N23   N21  C3   C2      0.00  0.0  0
 K6X  CONST_08  N21   N23  C25  C2      0.00  0.0  0
 K6X  CONST_09  C6    C1   C2   C3      0.00  0.0  0
 K6X  CONST_10  N23   C25  C2   C3      0.00  0.0  0
 K6X  CONST_11  C6    C5   C4   C3      0.00  0.0  0
 K6X  CONST_12  C25   N23  N21  C3      0.00  0.0  0
 K6X  CONST_13  C25   C2   C3   C4    180.00  0.0  0
 K6X  CONST_14  N23   N21  C3   C4    180.00  0.0  0
 K6X  CONST_15  N21   C3   C4   C5    180.00  0.0  0
 K6X  CONST_16  C25   C2   C1   C6    180.00  0.0  0
 K6X  CONST_17  C25   C2   C3   N21     0.00  0.0  0
 K6X  CONST_18  BR17  C5   C6   C1    180.00  0.0  0
 K6X  CONST_19  BR28  C25  C2   C1      0.00  0.0  0
 K6X  CONST_20  BR15  C6   C1   C2    180.00  0.0  0
 K6X  CONST_21  BR19  C4   C3   C2    180.00  0.0  0
 K6X  CONST_22  BR13  C1   C2   C3    180.00  0.0  0
 K6X  CONST_23  BR28  C25  C2   C3    180.00  0.0  0
 K6X  CONST_24  BR17  C5   C4   C3    180.00  0.0  0
 K6X  CONST_25  BR15  C6   C5   C4    180.00  0.0  0
 K6X  CONST_26  BR13  C1   C6   C5    180.00  0.0  0
 K6X  CONST_27  BR19  C4   C5   C6    180.00  0.0  0
 K6X  CONST_28  C25   C2   C1   BR13    0.00  0.0  0
 K6X  CONST_29  N21   C3   C4   BR19    0.00  0.0  0
 K6X  CONST_30  BR28  C25  N23  N21   180.00  0.0  0
 K6X  CONST_31  HN21  N21  C3   C2    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
 K6X  plan-1  C1    0.020
 K6X  plan-1  C2    0.020
 K6X  plan-1  C3    0.020
 K6X  plan-1  C4    0.020
 K6X  plan-1  C5    0.020
 K6X  plan-1  C6    0.020
 K6X  plan-1  BR13  0.020
 K6X  plan-1  BR15  0.020
 K6X  plan-1  BR17  0.020
 K6X  plan-1  BR19  0.020
 K6X  plan-1  N21   0.020
 K6X  plan-1  N23   0.020
 K6X  plan-1  C25   0.020
 K6X  plan-1  BR28  0.020
 K6X  plan-1  HN21  0.020

