# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 14:04:44 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1,3,5-tris(bromomethyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrCc1cc(CBr)cc(CBr)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
 ZBR  ZBR  1,3,5-tris(bromomethyl)benzene  ligand  21  12  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZBR
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
 ZBR  C1   C   CR6   0   0.171  -1.3757   0.0204  -0.3923
 ZBR  C2   C   CR16  0  -0.330  -0.7944  -1.1839  -0.0112
 ZBR  C3   C   CR6   0   0.172   0.3708  -1.2021   0.7472
 ZBR  C4   C   CR16  0  -0.330   0.9562   0.0015   1.1240
 ZBR  C5   C   CR6   0   0.172   0.3878   1.2143   0.7511
 ZBR  C6   C   CR16  0  -0.330  -0.7774   1.2150  -0.0074
 ZBR  C7   C   CH2   0  -0.598  -2.6272   0.0308  -1.1990
 ZBR  C8   C   CH2   0  -0.598   0.9859  -2.4972   1.1478
 ZBR  C9   C   CH2   0  -0.598   1.0210   2.4996   1.1555
 ZBR  BR1  BR  BR    0  -0.136   2.3017  -3.0828  -0.2155
 ZBR  BR2  BR  BR    0  -0.136  -4.2135   0.0411  -0.0108
 ZBR  BR3  BR  BR    0  -0.136   2.3254   3.0835  -0.2191
 ZBR  H2   H   HCR6  0   0.268  -1.2550  -2.1199  -0.3066
 ZBR  H4   H   HCR6  0   0.268   1.8646  -0.0056   1.7165
 ZBR  H6   H   HCR6  0   0.268  -1.2254   2.1582  -0.2988
 ZBR  H7   H   HCH2  0   0.313  -2.7125   0.9203  -1.8198
 ZBR  H7A  H   HCH2  0   0.313  -2.7259  -0.8555  -1.8224
 ZBR  H8   H   HCH2  0   0.313   1.5383  -2.4246   2.0823
 ZBR  H8A  H   HCH2  0   0.312   0.2547  -3.2995   1.2210
 ZBR  H9   H   HCH2  0   0.312   0.2990   3.3087   1.2448
 ZBR  H9A  H   HCH2  0   0.313   1.5839   2.4130   2.0825

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
 ZBR  C1  C2   aromatic  1.391  0.020  1.391
 ZBR  C1  C6   aromatic  1.390  0.020  1.390
 ZBR  C1  C7   single    1.489  0.020  1.489
 ZBR  C2  C3   aromatic  1.390  0.020  1.390
 ZBR  C3  C4   aromatic  1.391  0.020  1.391
 ZBR  C3  C8   single    1.489  0.020  1.489
 ZBR  C4  C5   aromatic  1.390  0.020  1.390
 ZBR  C5  C6   aromatic  1.390  0.020  1.390
 ZBR  C5  C9   single    1.489  0.020  1.489
 ZBR  C7  BR2  single    1.982  0.020  1.982
 ZBR  C8  BR1  single    1.983  0.020  1.983
 ZBR  C9  BR3  single    1.983  0.020  1.983
 ZBR  C2  H2   single    0.930  0.020  1.080
 ZBR  C4  H4   single    0.930  0.020  1.080
 ZBR  C6  H6   single    0.930  0.020  1.080
 ZBR  C7  H7   single    0.970  0.020  1.090
 ZBR  C7  H7A  single    0.970  0.020  1.090
 ZBR  C8  H8   single    0.970  0.020  1.090
 ZBR  C8  H8A  single    0.970  0.020  1.090
 ZBR  C9  H9   single    0.970  0.020  1.090
 ZBR  C9  H9A  single    0.970  0.020  1.090

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
 ZBR  C7   C1  C6   120.37  3.000
 ZBR  C7   C1  C2   120.40  3.000
 ZBR  C6   C1  C2   119.23  3.000
 ZBR  H2   C2  C3   119.56  3.000
 ZBR  H2   C2  C1   119.69  3.000
 ZBR  C3   C2  C1   120.74  3.000
 ZBR  C8   C3  C4   120.41  3.000
 ZBR  C8   C3  C2   120.29  3.000
 ZBR  C4   C3  C2   119.30  3.000
 ZBR  H4   C4  C5   119.65  3.000
 ZBR  H4   C4  C3   119.67  3.000
 ZBR  C5   C4  C3   120.68  3.000
 ZBR  C9   C5  C6   120.28  3.000
 ZBR  C9   C5  C4   120.42  3.000
 ZBR  C6   C5  C4   119.30  3.000
 ZBR  H6   C6  C5   119.56  3.000
 ZBR  H6   C6  C1   119.69  3.000
 ZBR  C5   C6  C1   120.75  3.000
 ZBR  H7A  C7  H7   109.38  3.000
 ZBR  H7A  C7  BR2  105.97  3.000
 ZBR  H7   C7  BR2  105.97  3.000
 ZBR  H7A  C7  C1   112.39  3.000
 ZBR  H7   C7  C1   112.38  3.000
 ZBR  BR2  C7  C1   110.36  3.000
 ZBR  H8A  C8  H8   109.43  3.000
 ZBR  H8A  C8  BR1  105.93  3.000
 ZBR  H8   C8  BR1  105.86  3.000
 ZBR  H8A  C8  C3   112.45  3.000
 ZBR  H8   C8  C3   112.51  3.000
 ZBR  BR1  C8  C3   110.25  3.000
 ZBR  H9A  C9  H9   109.43  3.000
 ZBR  H9A  C9  BR3  105.89  3.000
 ZBR  H9   C9  BR3  105.93  3.000
 ZBR  H9A  C9  C5   112.50  3.000
 ZBR  H9   C9  C5   112.46  3.000
 ZBR  BR3  C9  C5   110.22  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
 ZBR  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 ZBR  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 ZBR  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 ZBR  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 ZBR  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 ZBR  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 ZBR  CONST_07  C8   C3  C2  C1  180.00   0.0  0
 ZBR  CONST_08  C9   C5  C6  C1  180.00   0.0  0
 ZBR  CONST_09  C7   C1  C2  C3  180.00   0.0  0
 ZBR  CONST_10  C9   C5  C4  C3  180.00   0.0  0
 ZBR  CONST_11  C8   C3  C4  C5  180.00   0.0  0
 ZBR  CONST_12  C7   C1  C6  C5  180.00   0.0  0
 ZBR  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 ZBR  CONST_14  H4   C4  C3  C2  180.00   0.0  0
 ZBR  CONST_15  H2   C2  C3  C4  180.00   0.0  0
 ZBR  Var_01    BR2  C7  C1  C2   89.90  30.0  2
 ZBR  Var_02    BR1  C8  C3  C2   90.73  30.0  2
 ZBR  Var_03    BR3  C9  C5  C4   89.92  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
 ZBR  plan-1  C1  0.020
 ZBR  plan-1  C2  0.020
 ZBR  plan-1  C3  0.020
 ZBR  plan-1  C4  0.020
 ZBR  plan-1  C5  0.020
 ZBR  plan-1  C6  0.020
 ZBR  plan-1  C7  0.020
 ZBR  plan-1  C8  0.020
 ZBR  plan-1  C9  0.020
 ZBR  plan-1  H2  0.020
 ZBR  plan-1  H4  0.020
 ZBR  plan-1  H6  0.020

