# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 23:17:23 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  26  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  -0.446  -5.9124  -1.4419  -0.0167
 SH6  CAB  C   C     0   0.550  -5.8777  -0.2364  -0.0056
 SH6  OAC  O   OH1   0  -0.598  -6.9747   0.5171   0.0006
 SH6  CAD  C   CH2   0  -0.580  -4.6271   0.5975   0.0036
 SH6  CAE  C   CH2   0  -0.419  -3.3436  -0.2159  -0.0038
 SH6  CAF  C   CH2   0  -0.416  -2.1085   0.6764   0.0043
 SH6  CAG  C   CH2   0  -0.414  -0.8089  -0.1179   0.0039
 SH6  CAH  C   CH2   0  -0.422   0.4283   0.7722   0.0122
 SH6  CAI  C   CH2   0  -0.415   1.7257  -0.0344   0.0135
 SH6  CAJ  C   CH2   0  -0.504   2.9203   0.8936   0.0190
 SH6  BRA  BR  BR    0  -0.159   4.6227  -0.1061   0.0235
 SH6  H1   H   HOH1  0   0.478  -7.7624  -0.0468  -0.0036
 SH6  H2   H   HCH2  0   0.275  -4.6608   1.2706  -0.8594
 SH6  H3   H   HCH2  0   0.275  -4.6623   1.2511   0.8815
 SH6  H4   H   HCH2  0   0.226  -3.3185  -0.8784   0.8656
 SH6  H5   H   HCH2  0   0.226  -3.3181  -0.8621  -0.8854
 SH6  H6   H   HCH2  0   0.215  -2.1305   1.3389  -0.8679
 SH6  H7   H   HCH2  0   0.215  -2.1350   1.3300   0.8834
 SH6  H8   H   HCH2  0   0.215  -0.7857  -0.7795   0.8764
 SH6  H9   H   HCH2  0   0.215  -0.7808  -0.7705  -0.8752
 SH6  H10  H   HCH2  0   0.221   0.4075   1.4326  -0.8610
 SH6  H11  H   HCH2  0   0.221   0.4011   1.4237   0.8920
 SH6  H12  H   HCH2  0   0.237   1.7519  -0.6846   0.8916
 SH6  H13  H   HCH2  0   0.237   1.7565  -0.6808  -0.8673
 SH6  H14  H   HCH2  0   0.284   2.9456   1.5282  -0.8661
 SH6  H15  H   HCH2  0   0.284   2.9387   1.5250   0.9065

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  double  1.206  0.020  1.206
 SH6  OAC  CAB  single  1.331  0.020  1.331
 SH6  CAB  CAD  single  1.503  0.020  1.503
 SH6  CAD  CAE  single  1.520  0.020  1.520
 SH6  CAE  CAF  single  1.524  0.020  1.524
 SH6  CAF  CAG  single  1.523  0.020  1.523
 SH6  CAG  CAH  single  1.524  0.020  1.524
 SH6  CAH  CAI  single  1.528  0.020  1.528
 SH6  BRA  CAJ  single  1.974  0.020  1.974
 SH6  CAI  CAJ  single  1.513  0.020  1.513
 SH6  OAC  H1   single  0.850  0.020  0.980
 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  111.82  3.000
 SH6  CAD  CAB  OAA  125.34  3.000
 SH6  OAC  CAB  OAA  122.84  3.000
 SH6  H1   OAC  CAB  109.92  3.000
 SH6  H3   CAD  H2   105.31  3.000
 SH6  H3   CAD  CAE  110.52  3.000
 SH6  H2   CAD  CAE  110.55  3.000
 SH6  H3   CAD  CAB  108.02  3.000
 SH6  H2   CAD  CAB  108.10  3.000
 SH6  CAE  CAD  CAB  113.94  3.000
 SH6  H5   CAE  H4   106.41  3.000
 SH6  H5   CAE  CAF  109.36  3.000
 SH6  H4   CAE  CAF  109.39  3.000
 SH6  H5   CAE  CAD  109.87  3.000
 SH6  H4   CAE  CAD  109.87  3.000
 SH6  CAF  CAE  CAD  111.79  3.000
 SH6  H7   CAF  H6   106.11  3.000
 SH6  H7   CAF  CAG  109.39  3.000
 SH6  H6   CAF  CAG  109.41  3.000
 SH6  H7   CAF  CAE  109.51  3.000
 SH6  H6   CAF  CAE  109.49  3.000
 SH6  CAG  CAF  CAE  112.72  3.000
 SH6  H9   CAG  H8   106.20  3.000
 SH6  H9   CAG  CAH  109.37  3.000
 SH6  H8   CAG  CAH  109.35  3.000
 SH6  H9   CAG  CAF  109.44  3.000
 SH6  H8   CAG  CAF  109.44  3.000
 SH6  CAH  CAG  CAF  112.83  3.000
 SH6  H11  CAH  H10  106.34  3.000
 SH6  H11  CAH  CAI  109.54  3.000
 SH6  H10  CAH  CAI  109.59  3.000
 SH6  H11  CAH  CAG  109.37  3.000
 SH6  H10  CAH  CAG  109.42  3.000
 SH6  CAI  CAH  CAG  112.39  3.000
 SH6  H13  CAI  H12  107.16  3.000
 SH6  H13  CAI  CAJ  110.09  3.000
 SH6  H12  CAI  CAJ  110.07  3.000
 SH6  H13  CAI  CAH  109.60  3.000
 SH6  H12  CAI  CAH  109.58  3.000
 SH6  CAJ  CAI  CAH  110.29  3.000
 SH6  H15  CAJ  H14  108.89  3.000
 SH6  H15  CAJ  BRA  106.09  3.000
 SH6  H14  CAJ  BRA  106.08  3.000
 SH6  H15  CAJ  CAI  111.83  3.000
 SH6  H14  CAJ  CAI  111.88  3.000
 SH6  BRA  CAJ  CAI  111.74  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  CONST_01  H1   OAC  CAB  OAA     0.00   0.0  0
 SH6  Var_01    CAE  CAD  CAB  OAA     0.07  30.0  3
 SH6  Var_02    CAF  CAE  CAD  CAB   179.93  30.0  3
 SH6  Var_03    CAG  CAF  CAE  CAD   179.72  30.0  3
 SH6  Var_04    CAH  CAG  CAF  CAE  -179.99  30.0  3
 SH6  Var_05    CAI  CAH  CAG  CAF   179.93  30.0  3
 SH6  Var_06    CAJ  CAI  CAH  CAG   179.89  30.0  3
 SH6  Var_07    BRA  CAJ  CAI  CAH   179.92  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
 SH6  plan-1  H1   0.020

