# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:21:34 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 3-bromanyl-1~{H}-indazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2[nH]nc(Br)c2c1
#
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
 9FE  9FE  '3-bromanyl-1~{H}-indazole-5-carboxylic acid'  ligand  18  13  .  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_9FE
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
 9FE  C13  C   CR16  0  -0.268  -2.5986  -1.3168   0.0270
 9FE  O01  O   O     0  -0.442  -3.0391   2.3029   0.0060
 9FE  C02  C   C     0   0.539  -3.2885   1.1204   0.0115
 9FE  O03  O   OH1   0  -0.595  -4.5248   0.6416   0.0152
 9FE  C04  C   CR6   0  -0.099  -2.2548   0.0588   0.0153
 9FE  C05  C   CR16  0  -0.326  -0.9305   0.4528   0.0076
 9FE  C06  C   CR56  0  -0.008   0.0492  -0.5364   0.0100
 9FE  C07  C   CR5   0   0.021   1.4683  -0.5720   0.0015
 9FE  BR   BR  BR    0   0.000   2.6080   0.8934  -0.0166
 9FE  N09  N   N     0  -0.202   1.9226  -1.7910   0.0084
 9FE  N10  N   NR15  0  -0.548   0.8500  -2.5876   0.0223
 9FE  C11  C   CR56  0   0.448  -0.3078  -1.8961   0.0229
 9FE  C12  C   CR16  0  -0.271  -1.6465  -2.3047   0.0313
 9FE  H1   H   HCR6  0   0.276  -3.6392  -1.6088   0.0329
 9FE  H2   H   HOH1  0   0.488  -5.1618   1.3713   0.0121
 9FE  H3   H   HCR6  0   0.271  -0.6607   1.5010  -0.0022
 9FE  H5   H   HCR6  0   0.285  -1.9210  -3.3505   0.0407
 9FE  H4   H   HNR5  0   0.431   0.9780  -3.5873   0.0247

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
 9FE  BR   C07  single    1.856  0.020  1.856
 9FE  C07  N09  aromatic  1.301  0.020  1.301
 9FE  C07  C06  aromatic  1.420  0.020  1.420
 9FE  N09  N10  aromatic  1.336  0.020  1.336
 9FE  C06  C05  aromatic  1.392  0.020  1.392
 9FE  C06  C11  aromatic  1.406  0.020  1.406
 9FE  C05  C04  aromatic  1.382  0.020  1.382
 9FE  O01  C02  double    1.208  0.020  1.208
 9FE  N10  C11  aromatic  1.349  0.020  1.349
 9FE  C11  C12  aromatic  1.400  0.020  1.400
 9FE  C04  C02  single    1.482  0.020  1.482
 9FE  C04  C13  aromatic  1.418  0.020  1.418
 9FE  C02  O03  single    1.326  0.020  1.326
 9FE  C12  C13  aromatic  1.372  0.020  1.372
 9FE  C13  H1   single    0.930  0.020  1.080
 9FE  O03  H2   single    0.850  0.020  0.980
 9FE  C05  H3   single    0.930  0.020  1.080
 9FE  C12  H5   single    0.930  0.020  1.080
 9FE  N10  H4   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
 9FE  H1   C13  C12  118.26  3.000
 9FE  H1   C13  C04  119.71  3.000
 9FE  C12  C13  C04  122.03  3.000
 9FE  C04  C02  O03  113.06  3.000
 9FE  O03  C02  O01  123.09  3.000
 9FE  C04  C02  O01  123.85  3.000
 9FE  H2   O03  C02  109.95  3.000
 9FE  C05  C04  C02  117.67  3.000
 9FE  C02  C04  C13  121.73  3.000
 9FE  C05  C04  C13  120.60  3.000
 9FE  H3   C05  C06  120.84  3.000
 9FE  H3   C05  C04  121.01  3.000
 9FE  C06  C05  C04  118.16  3.000
 9FE  C11  C06  C07  103.28  3.000
 9FE  C11  C06  C05  120.56  3.000
 9FE  C07  C06  C05  136.16  3.000
 9FE  N09  C07  BR   121.69  3.000
 9FE  N09  C07  C06  111.87  3.000
 9FE  BR   C07  C06  126.44  3.000
 9FE  N10  N09  C07  106.17  3.000
 9FE  H4   N10  C11  128.15  3.000
 9FE  H4   N10  N09  119.30  3.000
 9FE  C11  N10  N09  112.55  3.000
 9FE  C12  C11  N10  132.18  3.000
 9FE  C12  C11  C06  121.69  3.000
 9FE  N10  C11  C06  106.13  3.000
 9FE  H5   C12  C11  121.68  3.000
 9FE  H5   C12  C13  121.36  3.000
 9FE  C11  C12  C13  116.96  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
 9FE  CONST_01  C06  C05  C04  C13    0.00   0.0  0
 9FE  CONST_02  C06  C11  C12  C13    0.00   0.0  0
 9FE  CONST_03  N10  C11  C12  C13  180.00   0.0  0
 9FE  CONST_04  C07  C06  C05  C04  180.00   0.0  0
 9FE  CONST_05  C11  C06  C05  C04    0.00   0.0  0
 9FE  CONST_06  C11  C12  C13  C04    0.00   0.0  0
 9FE  CONST_07  N09  C07  C06  C05  180.00   0.0  0
 9FE  CONST_08  N10  C11  C06  C05  180.00   0.0  0
 9FE  CONST_09  C12  C11  C06  C05    0.00   0.0  0
 9FE  CONST_10  C12  C13  C04  C05    0.00   0.0  0
 9FE  CONST_11  N10  N09  C07  C06    0.00   0.0  0
 9FE  CONST_12  N09  N10  C11  C06    0.00   0.0  0
 9FE  CONST_13  C11  N10  N09  C07    0.00   0.0  0
 9FE  CONST_14  N10  C11  C06  C07    0.00   0.0  0
 9FE  CONST_15  C12  C11  C06  C07  180.00   0.0  0
 9FE  CONST_16  C11  C06  C07  N09    0.00   0.0  0
 9FE  CONST_17  C12  C11  N10  N09  180.00   0.0  0
 9FE  CONST_18  C06  C05  C04  C02  180.00   0.0  0
 9FE  CONST_19  C12  C13  C04  C02  180.00   0.0  0
 9FE  CONST_20  BR   C07  C06  C05    0.00   0.0  0
 9FE  CONST_21  N10  N09  C07  BR   180.00   0.0  0
 9FE  CONST_22  C11  C06  C07  BR   180.00   0.0  0
 9FE  CONST_23  H3   C05  C04  C13  180.00   0.0  0
 9FE  CONST_24  H5   C12  C13  C04  180.00   0.0  0
 9FE  CONST_25  H1   C13  C04  C05  180.00   0.0  0
 9FE  CONST_26  H4   N10  C11  C06  180.00   0.0  0
 9FE  CONST_27  H2   O03  C02  C04  180.00   0.0  0
 9FE  Var_01    O01  C02  C04  C13  179.75  30.0  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
 9FE  plan-1  C13  0.020
 9FE  plan-1  C02  0.020
 9FE  plan-1  C04  0.020
 9FE  plan-1  C05  0.020
 9FE  plan-1  C06  0.020
 9FE  plan-1  C07  0.020
 9FE  plan-1  BR   0.020
 9FE  plan-1  N09  0.020
 9FE  plan-1  N10  0.020
 9FE  plan-1  C11  0.020
 9FE  plan-1  C12  0.020
 9FE  plan-1  H1   0.020
 9FE  plan-1  H3   0.020
 9FE  plan-1  H5   0.020
 9FE  plan-1  H4   0.020
 9FE  plan-2  O01  0.020
 9FE  plan-2  C02  0.020
 9FE  plan-2  O03  0.020
 9FE  plan-2  C04  0.020
 9FE  plan-2  H2   0.020

