# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:08:40 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Br)C2
#
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
 82S  82S  (1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane  ligand  28  11  .  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_82S
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
 82S  C2   C   CH1   0  -0.296   0.2519   0.8151  -0.5816
 82S  C3   C   CH2   0  -0.433  -0.3182   1.6262   0.5965
 82S  C4   C   CH1   0  -0.238  -1.6644   0.9349   0.8649
 82S  C5   C   CH2   0  -0.435  -2.5740   1.2332  -0.3320
 82S  C6   C   CH2   0  -0.454  -1.9394   0.3775  -1.4528
 82S  C7   C   CT    0  -0.025  -1.3205  -0.5575   0.6735
 82S  C8   C   CH3   0  -0.664  -2.5345  -1.4883   0.7066
 82S  C9   C   CH3   0  -0.658  -0.3391  -1.1032   1.7107
 82S  C10  C   CH3   0  -0.675  -0.2718  -1.5563  -1.5240
 82S  BR1  BR  BR    0  -0.163   2.1529   0.2851  -0.3102
 82S  C1   C   CT    0  -0.028  -0.7503  -0.3433  -0.7602
 82S  H1   H   HCH1  0   0.297   0.3226   1.4039  -1.4949
 82S  H2   H   HCH2  0   0.261   0.3221   1.5951   1.4770
 82S  H3   H   HCH2  0   0.254  -0.4368   2.6776   0.3304
 82S  H4   H   HCH1  0   0.229  -2.0899   1.2004   1.8347
 82S  H5   H   HCH2  0   0.238  -3.6048   0.9343  -0.1384
 82S  H6   H   HCH2  0   0.234  -2.5898   2.2973  -0.5731
 82S  H7   H   HCH2  0   0.245  -2.6435  -0.3531  -1.8543
 82S  H8   H   HCH2  0   0.243  -1.6047   0.9721  -2.3053
 82S  H9   H   HCH3  0   0.234  -3.2938  -1.2715  -0.0423
 82S  H10  H   HCH3  0   0.229  -2.2206  -2.5233   0.5570
 82S  H11  H   HCH3  0   0.229  -3.0200  -1.4379   1.6834
 82S  H12  H   HCH3  0   0.227  -0.8533  -1.2281   2.6663
 82S  H13  H   HCH3  0   0.226   0.0312  -2.0871   1.4156
 82S  H14  H   HCH3  0   0.231   0.5277  -0.4746   1.8971
 82S  H15  H   HCH3  0   0.230   0.5236  -2.0914  -1.0041
 82S  H16  H   HCH3  0   0.232  -1.0948  -2.2571  -1.6772
 82S  H17  H   HCH3  0   0.230   0.1069  -1.2782  -2.5097

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
 82S  C3   C4   single  1.537  0.020  1.537
 82S  C3   C2   single  1.540  0.020  1.540
 82S  BR1  C2   single  1.992  0.020  1.992
 82S  C4   C5   single  1.533  0.020  1.533
 82S  C4   C7   single  1.543  0.020  1.543
 82S  C2   C1   single  1.542  0.020  1.542
 82S  C9   C7   single  1.529  0.020  1.529
 82S  C5   C6   single  1.546  0.020  1.546
 82S  C7   C1   single  1.558  0.020  1.558
 82S  C7   C8   single  1.530  0.020  1.530
 82S  C1   C6   single  1.553  0.020  1.553
 82S  C1   C10  single  1.511  0.020  1.511
 82S  C2   H1   single  0.970  0.020  1.090
 82S  C3   H2   single  0.970  0.020  1.090
 82S  C3   H3   single  0.970  0.020  1.090
 82S  C4   H4   single  0.970  0.020  1.090
 82S  C5   H5   single  0.970  0.020  1.090
 82S  C5   H6   single  0.970  0.020  1.090
 82S  C6   H7   single  0.970  0.020  1.090
 82S  C6   H8   single  0.970  0.020  1.090
 82S  C8   H9   single  0.970  0.020  1.090
 82S  C8   H10  single  0.970  0.020  1.090
 82S  C8   H11  single  0.970  0.020  1.090
 82S  C9   H12  single  0.970  0.020  1.090
 82S  C9   H13  single  0.970  0.020  1.090
 82S  C9   H14  single  0.970  0.020  1.090
 82S  C10  H15  single  0.970  0.020  1.090
 82S  C10  H16  single  0.970  0.020  1.090
 82S  C10  H17  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
 82S  H1   C2   C1   110.56  3.000
 82S  H1   C2   BR1  101.32  3.000
 82S  C1   C2   BR1  115.85  3.000
 82S  H1   C2   C3   112.39  3.000
 82S  C1   C2   C3   104.10  3.000
 82S  BR1  C2   C3   112.91  3.000
 82S  H3   C3   H2   106.77  3.000
 82S  H3   C3   C4   112.39  3.000
 82S  H2   C3   C4   111.16  3.000
 82S  H3   C3   C2   111.18  3.000
 82S  H2   C3   C2   112.69  3.000
 82S  C4   C3   C2   102.77  3.000
 82S  H4   C4   C7   115.60  3.000
 82S  H4   C4   C5   114.52  3.000
 82S  C7   C4   C5   102.92  3.000
 82S  H4   C4   C3   112.78  3.000
 82S  C7   C4   C3   102.60  3.000
 82S  C5   C4   C3   107.21  3.000
 82S  H6   C5   H5   107.02  3.000
 82S  H6   C5   C6   112.68  3.000
 82S  H5   C5   C6   111.40  3.000
 82S  H6   C5   C4   111.77  3.000
 82S  H5   C5   C4   111.65  3.000
 82S  C6   C5   C4   102.40  3.000
 82S  H8   C6   H7   105.97  3.000
 82S  H8   C6   C1   111.48  3.000
 82S  H7   C6   C1   110.32  3.000
 82S  H8   C6   C5   112.97  3.000
 82S  H7   C6   C5   111.86  3.000
 82S  C1   C6   C5   104.35  3.000
 82S  C1   C7   C9   116.01  3.000
 82S  C1   C7   C8   113.20  3.000
 82S  C9   C7   C8   106.12  3.000
 82S  C8   C7   C4   114.13  3.000
 82S  C1   C7   C4    93.60  3.000
 82S  C9   C7   C4   113.83  3.000
 82S  H11  C8   H10  107.11  3.000
 82S  H11  C8   H9   107.23  3.000
 82S  H10  C8   H9   107.17  3.000
 82S  H11  C8   C7   110.12  3.000
 82S  H10  C8   C7   110.22  3.000
 82S  H9   C8   C7   114.68  3.000
 82S  H14  C9   H13  107.28  3.000
 82S  H14  C9   H12  106.95  3.000
 82S  H13  C9   H12  107.03  3.000
 82S  H14  C9   C7   114.96  3.000
 82S  H13  C9   C7   110.86  3.000
 82S  H12  C9   C7   109.40  3.000
 82S  H17  C10  H16  107.36  3.000
 82S  H17  C10  H15  107.60  3.000
 82S  H16  C10  H15  107.57  3.000
 82S  H17  C10  C1   111.20  3.000
 82S  H16  C10  C1   110.33  3.000
 82S  H15  C10  C1   112.56  3.000
 82S  C10  C1   C7   118.08  3.000
 82S  C10  C1   C6   112.92  3.000
 82S  C7   C1   C6   101.18  3.000
 82S  C10  C1   C2   117.11  3.000
 82S  C6   C1   C2   101.57  3.000
 82S  C7   C1   C2   103.57  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
 82S  Var_01  C1   C6  C5  C4   1.23  30.0  1
 82S  Var_02  H12  C9  C7  C4  74.06  30.0  3
 82S  Var_03  H9   C8  C7  C4  58.49  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 82S  chir_01  C2  C3  BR1  C1  negativ
 82S  chir_02  C4  C7  C5   C3  positiv
 82S  chir_03  C1  C6  C7   C2  positiv

