# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.8.4-1496 (Mon Sep 30 13:28:00 2013)
#   - file written: Tue Nov  5 10:24:42 2013
#
#   Final geometry file: a 43 line input string
#   Random seed: 3628800
#   SMILES string: Br|1[Ta]|2|3|4|5|Br[Ta]|6|7|89%10|2|Br[Ta]|%11|%12|%13|%14|1|3|6Br|[Ta]|%15|%16|%17|7|%11(Br|[Ta]|%18|4|%12|%15(Br|%13)(Br|%14)|Br[Ta]|5|8|%16|%18(|Br9)(Br)Br|%17)|Br%10
#
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
TBR        TBR 'None                     ' ligand 18 18 .
2013-11-05 2013-11-05
;
CIF prepared directly in eLBOW
;
#
data_comp_TBR
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
TBR        TA1     TA  TA    .          7.2850   -7.8990   32.6420
TBR        TA2     TA  TA    .          5.9770  -10.5130   32.5710
TBR        TA3     TA  TA    .          8.8780  -10.3520   32.9670
TBR        TA4     TA  TA    .          7.1220  -11.1580   35.1800
TBR        TA5     TA  TA    .          8.4320   -8.5460   35.2500
TBR        TA6     TA  TA    .          5.5300   -8.7050   34.8530
TBR        BR1     BR  BR    .          5.8040   -8.7470   30.6680
TBR        BR2     BR  BR    .          9.3380   -8.5070   31.1600
TBR        BR3     BR  BR    .          8.8270   -6.3100   33.9810
TBR        BR4     BR  BR    .          5.2650   -6.4960   33.5150
TBR        BR5     BR  BR    .          7.7090  -11.7610   31.1020
TBR        BR6     BR  BR    .         10.7580   -9.2860   34.4150
TBR        BR7     BR  BR    .          8.6040  -10.3110   37.1520
TBR        BR8     BR  BR    .          5.0700  -10.5500   36.6600
TBR        BR9     BR  BR    .          5.5810  -12.7490   33.8370
TBR        BRA     BR  BR    .          9.1430  -12.5620   34.3060
TBR        BRB     BR  BR    .          6.6970   -7.2970   36.7200
TBR        BRC     BR  BR    .          3.6500   -9.7710   33.4050
#
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
TBR  TA1     TA2    single        2.924 0.020
TBR  TA1     TA3    single        2.943 0.020
TBR  TA1     TA5    single        2.922 0.020
TBR  TA1     TA6    single        2.936 0.020
TBR  TA1     BR1    single        2.609 0.020
TBR  TA1     BR2    single        2.604 0.020
TBR  TA1     BR3    single        2.588 0.020
TBR  TA1     BR4    single        2.610 0.020
TBR  TA2     TA3    single        2.932 0.020
TBR  TA2     TA4    single        2.921 0.020
TBR  TA2     TA6    single        2.946 0.020
TBR  TA2     BR1    single        2.602 0.020
TBR  TA2     BR5    single        2.591 0.020
TBR  TA2     BR9    single        2.600 0.020
TBR  TA2     BRC    single        2.581 0.020
TBR  TA3     TA4    single        2.938 0.020
TBR  TA3     TA5    single        2.945 0.020
TBR  TA3     BR2    single        2.623 0.020
TBR  TA3     BR5    single        2.613 0.020
TBR  TA3     BRA    single        2.598 0.020
TBR  TA3     BR6    single        2.601 0.020
TBR  TA4     TA5    single        2.923 0.020
TBR  TA4     TA6    single        2.943 0.020
TBR  TA4     BR7    single        2.608 0.020
TBR  TA4     BR8    single        2.602 0.020
TBR  TA4     BR9    single        2.590 0.020
TBR  TA4     BRA    single        2.611 0.020
TBR  TA5     TA6    single        2.933 0.020
TBR  TA5     BR3    single        2.601 0.020
TBR  TA5     BR6    single        2.580 0.020
TBR  TA5     BR7    single        2.600 0.020
TBR  TA5     BRB    single        2.594 0.020
TBR  TA6     BR4    single        2.596 0.020
TBR  TA6     BR8    single        2.623 0.020
TBR  TA6     BRB    single        2.613 0.020
TBR  TA6     BRC    single        2.601 0.020
#
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
TBR  BR4     TA1     BR3           87.59 3.000
TBR  BR4     TA1     BR2          157.84 3.000
TBR  BR3     TA1     BR2           88.17 3.000
TBR  BR4     TA1     BR1           89.34 3.000
TBR  BR3     TA1     BR1          158.32 3.000
TBR  BR2     TA1     BR1           86.62 3.000
TBR  BR4     TA1     TA6           55.45 3.000
TBR  BR3     TA1     TA6           97.77 3.000
TBR  BR2     TA1     TA6          146.70 3.000
TBR  BR1     TA1     TA6           98.12 3.000
TBR  BR4     TA1     TA5           97.14 3.000
TBR  BR3     TA1     TA5           55.95 3.000
TBR  BR2     TA1     TA5           98.44 3.000
TBR  BR1     TA1     TA5          145.70 3.000
TBR  TA6     TA1     TA5           60.11 3.000
TBR  BR4     TA1     TA3          146.11 3.000
TBR  BR3     TA1     TA3           97.59 3.000
TBR  BR2     TA1     TA3           56.05 3.000
TBR  BR1     TA1     TA3           96.89 3.000
TBR  TA6     TA1     TA3           90.66 3.000
TBR  TA5     TA1     TA3           60.29 3.000
TBR  BR4     TA1     TA2           98.19 3.000
TBR  BR3     TA1     TA2          145.91 3.000
TBR  BR2     TA1     TA2           97.48 3.000
TBR  BR1     TA1     TA2           55.75 3.000
TBR  TA6     TA1     TA2           60.36 3.000
TBR  TA5     TA1     TA2           89.96 3.000
TBR  TA3     TA1     TA2           59.98 3.000
TBR  BRC     TA2     BR9           87.28 3.000
TBR  BRC     TA2     BR5          157.56 3.000
TBR  BR9     TA2     BR5           87.92 3.000
TBR  BRC     TA2     BR1           88.93 3.000
TBR  BR9     TA2     BR1          158.40 3.000
TBR  BR5     TA2     BR1           87.52 3.000
TBR  BRC     TA2     TA6           55.69 3.000
TBR  BR9     TA2     TA6           97.33 3.000
TBR  BR5     TA2     TA6          146.74 3.000
TBR  BR1     TA2     TA6           98.04 3.000
TBR  BRC     TA2     TA4           97.37 3.000
TBR  BR9     TA2     TA4           55.59 3.000
TBR  BR5     TA2     TA4           97.93 3.000
TBR  BR1     TA2     TA4          146.01 3.000
TBR  TA6     TA2     TA4           60.20 3.000
TBR  BRC     TA2     TA3          146.36 3.000
TBR  BR9     TA2     TA3           97.59 3.000
TBR  BR5     TA2     TA3           56.07 3.000
TBR  BR1     TA2     TA3           97.31 3.000
TBR  TA6     TA2     TA3           90.68 3.000
TBR  TA4     TA2     TA3           60.25 3.000
TBR  BRC     TA2     TA1           97.96 3.000
TBR  BR9     TA2     TA1          145.61 3.000
TBR  BR5     TA2     TA1           98.36 3.000
TBR  BR1     TA2     TA1           55.99 3.000
TBR  TA6     TA2     TA1           60.02 3.000
TBR  TA4     TA2     TA1           90.02 3.000
TBR  TA3     TA2     TA1           60.33 3.000
TBR  BRA     TA3     BR6           89.31 3.000
TBR  BR6     TA3     BR5          160.29 3.000
TBR  BRA     TA3     BR5           87.41 3.000
TBR  BR6     TA3     BR2           88.19 3.000
TBR  BRA     TA3     BR2          159.33 3.000
TBR  BR5     TA3     BR2           88.05 3.000
TBR  BR6     TA3     TA5           55.02 3.000
TBR  BRA     TA3     TA5           97.91 3.000
TBR  BR5     TA3     TA5          144.70 3.000
TBR  BR2     TA3     TA5           97.43 3.000
TBR  BR6     TA3     TA4           97.19 3.000
TBR  BRA     TA3     TA4           55.89 3.000
TBR  BR5     TA3     TA4           97.02 3.000
TBR  BR2     TA3     TA4          144.76 3.000
TBR  TA5     TA3     TA4           59.59 3.000
TBR  BR6     TA3     TA2          144.35 3.000
TBR  BRA     TA3     TA2           97.11 3.000
TBR  BR5     TA3     TA2           55.35 3.000
TBR  BR2     TA3     TA2           96.84 3.000
TBR  TA5     TA3     TA2           89.34 3.000
TBR  TA4     TA3     TA2           59.69 3.000
TBR  BR6     TA3     TA1           96.38 3.000
TBR  BRA     TA3     TA1          145.22 3.000
TBR  BR5     TA3     TA1           97.38 3.000
TBR  BR2     TA3     TA1           55.43 3.000
TBR  TA5     TA3     TA1           59.50 3.000
TBR  TA4     TA3     TA1           89.33 3.000
TBR  TA2     TA3     TA1           59.69 3.000
TBR  BRA     TA4     BR9           87.52 3.000
TBR  BRA     TA4     BR8          157.86 3.000
TBR  BR9     TA4     BR8           88.24 3.000
TBR  BRA     TA4     BR7           89.31 3.000
TBR  BR9     TA4     BR7          158.36 3.000
TBR  BR8     TA4     BR7           86.68 3.000
TBR  BRA     TA4     TA6          146.07 3.000
TBR  BR9     TA4     TA6           97.62 3.000
TBR  BR8     TA4     TA6           56.07 3.000
TBR  BR7     TA4     TA6           96.93 3.000
TBR  BRA     TA4     TA5           98.14 3.000
TBR  BR9     TA4     TA5          145.89 3.000
TBR  BR8     TA4     TA5           97.53 3.000
TBR  BR7     TA4     TA5           55.74 3.000
TBR  TA6     TA4     TA5           60.01 3.000
TBR  BRA     TA4     TA3           55.44 3.000
TBR  BR9     TA4     TA3           97.67 3.000
TBR  BR8     TA4     TA3          146.69 3.000
TBR  BR7     TA4     TA3           98.10 3.000
TBR  TA6     TA4     TA3           90.63 3.000
TBR  TA5     TA4     TA3           60.33 3.000
TBR  BRA     TA4     TA2           97.07 3.000
TBR  BR9     TA4     TA2           55.90 3.000
TBR  BR8     TA4     TA2           98.47 3.000
TBR  BR7     TA4     TA2          145.72 3.000
TBR  TA6     TA4     TA2           60.31 3.000
TBR  TA5     TA4     TA2           89.99 3.000
TBR  TA3     TA4     TA2           60.06 3.000
TBR  BRB     TA5     BR7           87.51 3.000
TBR  BRB     TA5     BR6          157.58 3.000
TBR  BR7     TA5     BR6           88.99 3.000
TBR  BRB     TA5     BR3           87.94 3.000
TBR  BR7     TA5     BR3          158.47 3.000
TBR  BR6     TA5     BR3           87.23 3.000
TBR  BRB     TA5     TA6           56.03 3.000
TBR  BR7     TA5     TA6           97.33 3.000
TBR  BR6     TA5     TA6          146.37 3.000
TBR  BR3     TA5     TA6           97.52 3.000
TBR  BRB     TA5     TA4           98.28 3.000
TBR  BR7     TA5     TA4           55.99 3.000
TBR  BR6     TA5     TA4           98.05 3.000
TBR  BR3     TA5     TA4          145.54 3.000
TBR  TA6     TA5     TA4           60.33 3.000
TBR  BRB     TA5     TA3          146.69 3.000
TBR  BR7     TA5     TA3           98.09 3.000
TBR  BR6     TA5     TA3           55.71 3.000
TBR  BR3     TA5     TA3           97.24 3.000
TBR  TA6     TA5     TA3           90.67 3.000
TBR  TA4     TA5     TA3           60.09 3.000
TBR  BRB     TA5     TA1           97.85 3.000
TBR  BR7     TA5     TA1          146.01 3.000
TBR  BR6     TA5     TA1           97.39 3.000
TBR  BR3     TA5     TA1           55.51 3.000
TBR  TA6     TA5     TA1           60.18 3.000
TBR  TA4     TA5     TA1           90.03 3.000
TBR  TA3     TA5     TA1           60.21 3.000
TBR  BRC     TA6     BRB          160.24 3.000
TBR  BRC     TA6     BR8           88.19 3.000
TBR  BRB     TA6     BR8           88.00 3.000
TBR  BRC     TA6     BR4           89.31 3.000
TBR  BRB     TA6     BR4           87.44 3.000
TBR  BR8     TA6     BR4          159.32 3.000
TBR  BRC     TA6     TA5          144.34 3.000
TBR  BRB     TA6     TA5           55.41 3.000
TBR  BR8     TA6     TA5           96.80 3.000
TBR  BR4     TA6     TA5           97.16 3.000
TBR  BRC     TA6     TA4           96.39 3.000
TBR  BRB     TA6     TA4           97.36 3.000
TBR  BR8     TA6     TA4           55.39 3.000
TBR  BR4     TA6     TA4          145.27 3.000
TBR  TA5     TA6     TA4           59.66 3.000
TBR  BRC     TA6     TA2           55.03 3.000
TBR  BRB     TA6     TA2          144.72 3.000
TBR  BR8     TA6     TA2           97.39 3.000
TBR  BR4     TA6     TA2           97.96 3.000
TBR  TA5     TA6     TA2           89.31 3.000
TBR  TA4     TA6     TA2           59.49 3.000
TBR  BRC     TA6     TA1           97.20 3.000
TBR  BRB     TA6     TA1           97.08 3.000
TBR  BR8     TA6     TA1          144.76 3.000
TBR  BR4     TA6     TA1           55.89 3.000
TBR  TA5     TA6     TA1           59.71 3.000
TBR  TA4     TA6     TA1           89.38 3.000
TBR  TA2     TA6     TA1           59.62 3.000
TBR  TA2     BR1     TA1           68.26 3.000
TBR  TA3     BR2     TA1           68.53 3.000
TBR  TA5     BR3     TA1           68.54 3.000
TBR  TA6     BR4     TA1           68.65 3.000
TBR  TA3     BR5     TA2           68.58 3.000
TBR  TA5     BR6     TA3           69.27 3.000
TBR  TA5     BR7     TA4           68.27 3.000
TBR  TA6     BR8     TA4           68.55 3.000
TBR  TA4     BR9     TA2           68.51 3.000
TBR  TA4     BRA     TA3           68.66 3.000
TBR  TA6     BRB     TA5           68.56 3.000
TBR  TA6     BRC     TA2           69.27 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
TBR Var_01        TA4     TA3     TA2     TA1          109.03  30.0 1
TBR Var_02        TA3     TA4     TA2     TA1          -55.23  30.0 1
TBR Var_03        TA4     TA6     TA2     TA1         -109.32  30.0 1
TBR Var_04        TA2     TA4     TA3     TA1           54.70  30.0 1
TBR Var_05        TA4     TA5     TA3     TA1          109.27  30.0 1
TBR Var_06        TA2     TA6     TA5     TA1           54.64  30.0 1
