# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 08:50:24 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(Br)c(OO)c(Br)c(OO)c1Br
#
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
 4QT  4QT  '5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide'  ligand  18  14  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4QT
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
 4QT  CAI  C   CR6   0   0.454  -0.0565  -1.5816  -0.0230
 4QT  CAJ  C   CR6   0  -0.325  -1.1959  -0.7606  -0.1206
 4QT  CAK  C   CR6   0  -0.334   1.1793  -0.9086   0.0638
 4QT  CAL  C   CR6   0  -0.350   0.1196   1.2531  -0.0184
 4QT  CAM  C   CR6   0   0.495  -1.1139   0.6260  -0.1201
 4QT  CAN  C   CR6   0   0.498   1.2677   0.4766   0.0726
 4QT  NAA  N   NH2   0  -0.850  -0.1388  -2.9332  -0.0659
 4QT  OAB  O   OH1   0  -0.440  -2.7588   1.6718   1.0202
 4QT  OAC  O   OH1   0  -0.440   3.0192   1.3418  -1.0612
 4QT  OAG  O   O2    0  -0.280  -2.2389   1.3754  -0.2684
 4QT  OAH  O   O2    0  -0.281   2.4823   1.0687   0.2256
 4QT  BRD  BR  BR    0   0.022  -2.8956  -1.5413  -0.2891
 4QT  BRE  BR  BR    0   0.029   2.7713  -1.8956   0.1716
 4QT  BRF  BR  BR    0   0.029   0.2338   3.1183   0.0042
 4QT  HAD  H   HNH2  0   0.405  -1.0186  -3.3723   0.1494
 4QT  HAC  H   HNH2  0   0.405   0.6526  -3.4750   0.2391
 4QT  HAA  H   HOH1  0   0.481  -3.5391   1.0968   1.0616
 4QT  HAB  H   HOH1  0   0.481   2.9212   2.3052  -1.1211

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
 4QT  CAI  CAJ  aromatic  1.408  0.020  1.408
 4QT  CAI  CAK  aromatic  1.410  0.020  1.410
 4QT  CAI  NAA  single    1.355  0.020  1.355
 4QT  CAJ  CAM  aromatic  1.389  0.020  1.389
 4QT  CAJ  BRD  single    1.878  0.020  1.878
 4QT  CAK  CAN  aromatic  1.388  0.020  1.388
 4QT  CAK  BRE  single    1.876  0.020  1.876
 4QT  CAL  CAM  aromatic  1.387  0.020  1.387
 4QT  CAL  CAN  aromatic  1.389  0.020  1.389
 4QT  CAL  BRF  single    1.869  0.020  1.869
 4QT  CAM  OAG  single    1.360  0.020  1.360
 4QT  CAN  OAH  single    1.360  0.020  1.360
 4QT  OAB  OAG  single    1.421  0.020  1.421
 4QT  OAC  OAH  single    1.421  0.020  1.421
 4QT  NAA  HAD  single    0.890  0.020  1.040
 4QT  NAA  HAC  single    0.890  0.020  1.040
 4QT  OAB  HAA  single    0.850  0.020  0.980
 4QT  OAC  HAB  single    0.850  0.020  0.980

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
 4QT  NAA  CAI  CAK  122.10  3.000
 4QT  NAA  CAI  CAJ  122.04  3.000
 4QT  CAK  CAI  CAJ  115.81  3.000
 4QT  BRD  CAJ  CAM  117.93  3.000
 4QT  BRD  CAJ  CAI  119.76  3.000
 4QT  CAM  CAJ  CAI  122.30  3.000
 4QT  BRE  CAK  CAN  118.07  3.000
 4QT  BRE  CAK  CAI  119.75  3.000
 4QT  CAN  CAK  CAI  122.18  3.000
 4QT  BRF  CAL  CAN  120.44  3.000
 4QT  BRF  CAL  CAM  120.42  3.000
 4QT  CAN  CAL  CAM  119.14  3.000
 4QT  OAG  CAM  CAL  119.63  3.000
 4QT  OAG  CAM  CAJ  120.08  3.000
 4QT  CAL  CAM  CAJ  120.24  3.000
 4QT  OAH  CAN  CAL  120.15  3.000
 4QT  OAH  CAN  CAK  119.48  3.000
 4QT  CAL  CAN  CAK  120.32  3.000
 4QT  HAC  NAA  HAD  112.81  3.000
 4QT  HAC  NAA  CAI  118.67  3.000
 4QT  HAD  NAA  CAI  118.78  3.000
 4QT  HAA  OAB  OAG  102.09  3.000
 4QT  HAB  OAC  OAH  102.04  3.000
 4QT  OAB  OAG  CAM  108.59  3.000
 4QT  OAC  OAH  CAN  108.62  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
 4QT  CONST_01  CAL  CAM  CAJ  CAI    0.00  0.0  0
 4QT  CONST_02  CAL  CAN  CAK  CAI    0.00  0.0  0
 4QT  CONST_03  CAN  CAK  CAI  CAJ    0.00  0.0  0
 4QT  CONST_04  CAN  CAL  CAM  CAJ    0.00  0.0  0
 4QT  CONST_05  CAM  CAJ  CAI  CAK    0.00  0.0  0
 4QT  CONST_06  CAM  CAL  CAN  CAK    0.00  0.0  0
 4QT  CONST_07  OAG  CAM  CAJ  CAI  180.00  0.0  0
 4QT  CONST_08  OAH  CAN  CAK  CAI  180.00  0.0  0
 4QT  CONST_09  BRE  CAK  CAI  CAJ  180.00  0.0  0
 4QT  CONST_10  BRF  CAL  CAM  CAJ  180.00  0.0  0
 4QT  CONST_11  BRD  CAJ  CAI  CAK  180.00  0.0  0
 4QT  CONST_12  BRF  CAL  CAN  CAK  180.00  0.0  0
 4QT  CONST_13  BRD  CAJ  CAM  CAL  180.00  0.0  0
 4QT  CONST_14  BRE  CAK  CAN  CAL  180.00  0.0  0
 4QT  CONST_15  NAA  CAI  CAJ  CAM  180.00  0.0  0
 4QT  CONST_16  OAH  CAN  CAL  CAM  180.00  0.0  0
 4QT  CONST_17  NAA  CAI  CAK  CAN  180.00  0.0  0
 4QT  CONST_18  OAG  CAM  CAL  CAN  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
 4QT  plan-1  CAI  0.020
 4QT  plan-1  CAJ  0.020
 4QT  plan-1  CAK  0.020
 4QT  plan-1  CAL  0.020
 4QT  plan-1  CAM  0.020
 4QT  plan-1  CAN  0.020
 4QT  plan-1  NAA  0.020
 4QT  plan-1  OAG  0.020
 4QT  plan-1  OAH  0.020
 4QT  plan-1  BRD  0.020
 4QT  plan-1  BRE  0.020
 4QT  plan-1  BRF  0.020
 4QT  plan-2  CAI  0.020
 4QT  plan-2  NAA  0.020
 4QT  plan-2  HAD  0.020
 4QT  plan-2  HAC  0.020

