# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:08:53 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 8-bromooctanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCCBr
#
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
 SH6  SH6  '8-bromooctanoic acid     '  ligand  25  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SH6
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
 SH6  OAA  O   O      0  -0.610  -5.8824  -1.4458   0.0563
 SH6  CAB  C   C      0   0.410  -5.9630  -0.2025   0.0095
 SH6  OAC  O   OC    -1  -0.635  -7.0182   0.4659  -0.0363
 SH6  CAD  C   CH2    0  -0.582  -4.6539   0.6069   0.0102
 SH6  CAE  C   CH2    0  -0.402  -3.3665  -0.2008   0.0173
 SH6  CAF  C   CH2    0  -0.410  -2.1191   0.6754   0.0086
 SH6  CAG  C   CH2    0  -0.411  -0.8241  -0.1270   0.0051
 SH6  CAH  C   CH2    0  -0.420   0.4216   0.7514  -0.0064
 SH6  CAI  C   CH2    0  -0.414   1.7124  -0.0659  -0.0147
 SH6  CAJ  C   CH2    0  -0.503   2.9149   0.8516  -0.0257
 SH6  BRA  BR  BR     0  -0.160   4.6092  -0.1623  -0.0369
 SH6  H2   H   HCH2   0   0.215  -4.6647   1.2740  -0.8602
 SH6  H3   H   HCH2   0   0.216  -4.6703   1.2785   0.8774
 SH6  H4   H   HCH2   0   0.201  -3.3419  -0.8527   0.8957
 SH6  H5   H   HCH2   0   0.200  -3.3420  -0.8670  -0.8506
 SH6  H6   H   HCH2   0   0.204  -2.1398   1.3321  -0.8690
 SH6  H7   H   HCH2   0   0.204  -2.1318   1.3393   0.8808
 SH6  H8   H   HCH2   0   0.210  -0.7983  -0.7814   0.8834
 SH6  H9   H   HCH2   0   0.210  -0.8086  -0.7889  -0.8678
 SH6  H10  H   HCH2   0   0.219   0.3966   1.4059  -0.8841
 SH6  H11  H   HCH2   0   0.219   0.4102   1.4099   0.8686
 SH6  H12  H   HCH2   0   0.236   1.7418  -0.7130   0.8656
 SH6  H13  H   HCH2   0   0.236   1.7284  -0.7162  -0.8931
 SH6  H14  H   HCH2   0   0.284   2.9356   1.4827  -0.9134
 SH6  H15  H   HCH2   0   0.284   2.9490   1.4863   0.8590

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
 SH6  OAA  CAB  deloc   1.247  0.020  1.247
 SH6  OAC  CAB  deloc   1.250  0.020  1.250
 SH6  CAB  CAD  single  1.539  0.020  1.539
 SH6  CAD  CAE  single  1.520  0.020  1.520
 SH6  CAE  CAF  single  1.524  0.020  1.524
 SH6  CAF  CAG  single  1.524  0.020  1.524
 SH6  CAG  CAH  single  1.524  0.020  1.524
 SH6  CAH  CAI  single  1.528  0.020  1.528
 SH6  BRA  CAJ  single  1.975  0.020  1.975
 SH6  CAI  CAJ  single  1.513  0.020  1.513
 SH6  CAD  H2   single  0.970  0.020  1.090
 SH6  CAD  H3   single  0.970  0.020  1.090
 SH6  CAE  H4   single  0.970  0.020  1.090
 SH6  CAE  H5   single  0.970  0.020  1.090
 SH6  CAF  H6   single  0.970  0.020  1.090
 SH6  CAF  H7   single  0.970  0.020  1.090
 SH6  CAG  H8   single  0.970  0.020  1.090
 SH6  CAG  H9   single  0.970  0.020  1.090
 SH6  CAH  H10  single  0.970  0.020  1.090
 SH6  CAH  H11  single  0.970  0.020  1.090
 SH6  CAI  H12  single  0.970  0.020  1.090
 SH6  CAI  H13  single  0.970  0.020  1.090
 SH6  CAJ  H14  single  0.970  0.020  1.090
 SH6  CAJ  H15  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
 SH6  CAD  CAB  OAC  115.90  3.000
 SH6  CAD  CAB  OAA  117.99  3.000
 SH6  OAC  CAB  OAA  126.10  3.000
 SH6  H3   CAD  H2   104.76  3.000
 SH6  H3   CAD  CAE  109.54  3.000
 SH6  H2   CAD  CAE  109.60  3.000
 SH6  H3   CAD  CAB  108.03  3.000
 SH6  H2   CAD  CAB  108.13  3.000
 SH6  CAE  CAD  CAB  116.17  3.000
 SH6  H5   CAE  H4   105.88  3.000
 SH6  H5   CAE  CAF  109.09  3.000
 SH6  H4   CAE  CAF  109.19  3.000
 SH6  H5   CAE  CAD  109.80  3.000
 SH6  H4   CAE  CAD  109.84  3.000
 SH6  CAF  CAE  CAD  112.80  3.000
 SH6  H7   CAF  H6   105.91  3.000
 SH6  H7   CAF  CAG  109.30  3.000
 SH6  H6   CAF  CAG  109.25  3.000
 SH6  H7   CAF  CAE  109.52  3.000
 SH6  H6   CAF  CAE  109.48  3.000
 SH6  CAG  CAF  CAE  113.13  3.000
 SH6  H9   CAG  H8   106.11  3.000
 SH6  H9   CAG  CAH  109.31  3.000
 SH6  H8   CAG  CAH  109.33  3.000
 SH6  H9   CAG  CAF  109.39  3.000
 SH6  H8   CAG  CAF  109.43  3.000
 SH6  CAH  CAG  CAF  113.03  3.000
 SH6  H11  CAH  H10  106.30  3.000
 SH6  H11  CAH  CAI  109.56  3.000
 SH6  H10  CAH  CAI  109.55  3.000
 SH6  H11  CAH  CAG  109.39  3.000
 SH6  H10  CAH  CAG  109.38  3.000
 SH6  CAI  CAH  CAG  112.47  3.000
 SH6  H13  CAI  H12  107.14  3.000
 SH6  H13  CAI  CAJ  110.08  3.000
 SH6  H12  CAI  CAJ  110.09  3.000
 SH6  H13  CAI  CAH  109.58  3.000
 SH6  H12  CAI  CAH  109.58  3.000
 SH6  CAJ  CAI  CAH  110.32  3.000
 SH6  H15  CAJ  H14  108.88  3.000
 SH6  H15  CAJ  BRA  106.08  3.000
 SH6  H14  CAJ  BRA  106.06  3.000
 SH6  H15  CAJ  CAI  111.86  3.000
 SH6  H14  CAJ  CAI  111.86  3.000
 SH6  BRA  CAJ  CAI  111.76  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
 SH6  Var_01  CAE  CAD  CAB  OAA     2.16  30.0  3
 SH6  Var_02  CAF  CAE  CAD  CAB   179.64  30.0  3
 SH6  Var_03  CAG  CAF  CAE  CAD  -179.57  30.0  3
 SH6  Var_04  CAH  CAG  CAF  CAE   179.89  30.0  3
 SH6  Var_05  CAI  CAH  CAG  CAF  -179.80  30.0  3
 SH6  Var_06  CAJ  CAI  CAH  CAG  -179.99  30.0  3
 SH6  Var_07  BRA  CAJ  CAI  CAH  -180.00  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
 SH6  plan-1  OAA  0.020
 SH6  plan-1  CAB  0.020
 SH6  plan-1  OAC  0.020
 SH6  plan-1  CAD  0.020

