# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 23:28:26 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2,4-dibromophenyl 2,4,6-tribromophenyl ether
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1
#
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
 4C8  4C8  '2,4-dibromophenyl 2,4,6-tribromophenyl ether'  ligand  23  18  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4C8
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
 4C8  BR2  BR  BR    0   0.031   1.1317  -0.6068   2.8897
 4C8  CAF  C   CR6   0  -0.178   1.9228  -0.2862   1.2222
 4C8  CAE  C   CR16  0  -0.216   3.2251   0.1845   1.1539
 4C8  CAD  C   CR6   0  -0.109   3.7808   0.4199  -0.0941
 4C8  BR1  BR  BR    0   0.003   5.5447   1.0607  -0.2048
 4C8  CAC  C   CR16  0  -0.219   3.0711   0.1911  -1.2635
 4C8  CAB  C   CR6   0  -0.169   1.7723  -0.2827  -1.1697
 4C8  BR3  BR  BR    0   0.035   0.7870  -0.6168  -2.7270
 4C8  CAA  C   CR6   0   0.412   1.1871  -0.5308   0.0680
 4C8  OAJ  O   O2    0  -0.474  -0.0623  -1.0514   0.1486
 4C8  CAK  C   CR6   0   0.436  -1.1366  -0.2205   0.0762
 4C8  CAP  C   CR6   0  -0.201  -2.3813  -0.8145  -0.1140
 4C8  BR4  BR  BR    0   0.006  -2.5006  -2.6790  -0.2882
 4C8  CAO  C   CR16  0  -0.200  -3.5304  -0.0429  -0.1784
 4C8  CAN  C   CR6   0  -0.124  -3.4242   1.3349  -0.0563
 4C8  BR5  BR  BR    0  -0.026  -4.9823   2.3907  -0.1458
 4C8  CAM  C   CR16  0  -0.218  -2.1921   1.9399   0.1290
 4C8  CAL  C   CR16  0  -0.323  -1.0495   1.1581   0.1958
 4C8  H1   H   HCR6  0   0.314   3.7881   0.3670   2.0587
 4C8  H2   H   HCR6  0   0.314   3.5166   0.3769  -2.2310
 4C8  H3   H   HCR6  0   0.305  -4.4918  -0.5152  -0.3286
 4C8  H4   H   HCR6  0   0.295  -2.1015   3.0129   0.2244
 4C8  H5   H   HCR6  0   0.306  -0.0939   1.6439   0.3465

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
 4C8  BR2  CAF  single    1.873  0.020  1.873
 4C8  BR5  CAN  single    1.884  0.020  1.884
 4C8  CAM  CAN  aromatic  1.385  0.020  1.385
 4C8  CAM  CAL  aromatic  1.386  0.020  1.386
 4C8  CAN  CAO  aromatic  1.387  0.020  1.387
 4C8  CAL  CAK  aromatic  1.387  0.020  1.387
 4C8  CAO  CAP  aromatic  1.386  0.020  1.386
 4C8  CAK  CAP  aromatic  1.392  0.020  1.392
 4C8  CAK  OAJ  single    1.360  0.020  1.360
 4C8  CAP  BR4  single    1.876  0.020  1.876
 4C8  CAF  CAE  aromatic  1.386  0.020  1.386
 4C8  CAF  CAA  aromatic  1.390  0.020  1.390
 4C8  OAJ  CAA  single    1.356  0.020  1.356
 4C8  CAE  CAD  aromatic  1.386  0.020  1.386
 4C8  CAA  CAB  aromatic  1.391  0.020  1.391
 4C8  CAD  BR1  single    1.880  0.020  1.880
 4C8  CAD  CAC  aromatic  1.387  0.020  1.387
 4C8  CAB  CAC  aromatic  1.386  0.020  1.386
 4C8  CAB  BR3  single    1.873  0.020  1.873
 4C8  CAE  H1   single    0.930  0.020  1.080
 4C8  CAC  H2   single    0.930  0.020  1.080
 4C8  CAO  H3   single    0.930  0.020  1.080
 4C8  CAM  H4   single    0.930  0.020  1.080
 4C8  CAL  H5   single    0.930  0.020  1.080

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
 4C8  CAA  CAF  CAE  121.05  3.000
 4C8  CAA  CAF  BR2  119.03  3.000
 4C8  CAE  CAF  BR2  119.91  3.000
 4C8  H1   CAE  CAD  121.07  3.000
 4C8  H1   CAE  CAF  120.34  3.000
 4C8  CAD  CAE  CAF  118.59  3.000
 4C8  CAC  CAD  BR1  119.12  3.000
 4C8  CAC  CAD  CAE  121.73  3.000
 4C8  BR1  CAD  CAE  119.14  3.000
 4C8  H2   CAC  CAB  120.36  3.000
 4C8  H2   CAC  CAD  121.02  3.000
 4C8  CAB  CAC  CAD  118.62  3.000
 4C8  CAA  CAB  BR3  119.11  3.000
 4C8  BR3  CAB  CAC  119.86  3.000
 4C8  CAA  CAB  CAC  121.02  3.000
 4C8  OAJ  CAA  CAB  120.59  3.000
 4C8  CAB  CAA  CAF  118.98  3.000
 4C8  OAJ  CAA  CAF  120.38  3.000
 4C8  CAK  OAJ  CAA  119.35  3.000
 4C8  CAL  CAK  CAP  119.48  3.000
 4C8  CAP  CAK  OAJ  116.92  3.000
 4C8  CAL  CAK  OAJ  123.59  3.000
 4C8  CAO  CAP  BR4  119.75  3.000
 4C8  BR4  CAP  CAK  119.57  3.000
 4C8  CAO  CAP  CAK  120.68  3.000
 4C8  H3   CAO  CAN  120.93  3.000
 4C8  H3   CAO  CAP  120.03  3.000
 4C8  CAN  CAO  CAP  119.04  3.000
 4C8  CAM  CAN  BR5  119.81  3.000
 4C8  CAM  CAN  CAO  120.91  3.000
 4C8  BR5  CAN  CAO  119.27  3.000
 4C8  H4   CAM  CAL  119.11  3.000
 4C8  H4   CAM  CAN  121.33  3.000
 4C8  CAL  CAM  CAN  119.56  3.000
 4C8  H5   CAL  CAM  118.77  3.000
 4C8  H5   CAL  CAK  120.91  3.000
 4C8  CAM  CAL  CAK  120.32  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
 4C8  CONST_01  CAC  CAD  CAE  CAF    0.00   0.0  0
 4C8  CONST_02  CAC  CAB  CAA  CAF    0.00   0.0  0
 4C8  CONST_03  CAB  CAA  CAF  CAE    0.00   0.0  0
 4C8  CONST_04  CAB  CAC  CAD  CAE    0.00   0.0  0
 4C8  CONST_05  CAA  CAF  CAE  CAD    0.00   0.0  0
 4C8  CONST_06  CAA  CAB  CAC  CAD    0.00   0.0  0
 4C8  CONST_07  CAN  CAM  CAL  CAK    0.00   0.0  0
 4C8  CONST_08  CAN  CAO  CAP  CAK    0.00   0.0  0
 4C8  CONST_09  CAM  CAN  CAO  CAP    0.00   0.0  0
 4C8  CONST_10  CAM  CAL  CAK  CAP    0.00   0.0  0
 4C8  CONST_11  CAL  CAM  CAN  CAO    0.00   0.0  0
 4C8  CONST_12  CAL  CAK  CAP  CAO    0.00   0.0  0
 4C8  CONST_13  CAD  CAE  CAF  BR2  180.00   0.0  0
 4C8  CONST_14  CAB  CAA  CAF  BR2  180.00   0.0  0
 4C8  CONST_15  BR1  CAD  CAE  CAF  180.00   0.0  0
 4C8  CONST_16  BR3  CAB  CAA  CAF  180.00   0.0  0
 4C8  CONST_17  OAJ  CAA  CAF  CAE  180.00   0.0  0
 4C8  CONST_18  BR3  CAB  CAC  CAD  180.00   0.0  0
 4C8  CONST_19  CAB  CAC  CAD  BR1  180.00   0.0  0
 4C8  CONST_20  OAJ  CAA  CAB  CAC  180.00   0.0  0
 4C8  CONST_21  CAM  CAL  CAK  OAJ  180.00   0.0  0
 4C8  CONST_22  CAO  CAP  CAK  OAJ  180.00   0.0  0
 4C8  CONST_23  BR5  CAN  CAO  CAP  180.00   0.0  0
 4C8  CONST_24  CAN  CAO  CAP  BR4  180.00   0.0  0
 4C8  CONST_25  CAL  CAK  CAP  BR4  180.00   0.0  0
 4C8  CONST_26  CAL  CAM  CAN  BR5  180.00   0.0  0
 4C8  CONST_27  H2   CAC  CAD  CAE  180.00   0.0  0
 4C8  CONST_28  H1   CAE  CAD  CAC  180.00   0.0  0
 4C8  CONST_29  H4   CAM  CAL  CAK  180.00   0.0  0
 4C8  CONST_30  H3   CAO  CAP  CAK  180.00   0.0  0
 4C8  CONST_31  H5   CAL  CAK  CAP  180.00   0.0  0
 4C8  Var_01    CAL  CAK  OAJ  CAA  -13.64  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
 4C8  plan-1  BR2  0.020
 4C8  plan-1  CAF  0.020
 4C8  plan-1  CAE  0.020
 4C8  plan-1  CAD  0.020
 4C8  plan-1  BR1  0.020
 4C8  plan-1  CAC  0.020
 4C8  plan-1  CAB  0.020
 4C8  plan-1  BR3  0.020
 4C8  plan-1  CAA  0.020
 4C8  plan-1  OAJ  0.020
 4C8  plan-1  H1   0.020
 4C8  plan-1  H2   0.020
 4C8  plan-2  OAJ  0.020
 4C8  plan-2  CAK  0.020
 4C8  plan-2  CAP  0.020
 4C8  plan-2  BR4  0.020
 4C8  plan-2  CAO  0.020
 4C8  plan-2  CAN  0.020
 4C8  plan-2  BR5  0.020
 4C8  plan-2  CAM  0.020
 4C8  plan-2  CAL  0.020
 4C8  plan-2  H3   0.020
 4C8  plan-2  H4   0.020
 4C8  plan-2  H5   0.020

