# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 21:18:14 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (2S)-heptane-1,2,7-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCC[C@H](O)CO
#
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
 BA6  BA6  '(2S)-heptane-1,2,7-triol '  ligand  26  10  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BA6
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
 BA6  O2   O  OH1   0  -0.676   5.1922  -0.2240   0.2814
 BA6  C6   C  CH2   0  -0.137   4.0667   0.4432  -0.2512
 BA6  C4   C  CH2   0  -0.453   2.8046  -0.2312   0.2486
 BA6  C2   C  CH2   0  -0.424   1.5458   0.4553  -0.2661
 BA6  C    C  CH2   0  -0.407   0.2653  -0.2094   0.2218
 BA6  C1   C  CH2   0  -0.456  -0.9893   0.5231  -0.2361
 BA6  C3   C  CH1   0   0.000  -2.2859  -0.1416   0.2156
 BA6  O    O  OH1   0  -0.665  -2.4207  -1.4512  -0.2992
 BA6  C5   C  CH2   0  -0.153  -3.4831   0.7284  -0.1300
 BA6  O1   O  OH1   0  -0.672  -4.6548   0.1365   0.3796
 BA6  H1   H  HOH1  0   0.451   5.9826   0.2173  -0.0419
 BA6  H2   H  HCH2  0   0.186   4.0519   1.5007   0.0461
 BA6  H3   H  HCH2  0   0.186   4.0757   0.4273  -1.3496
 BA6  H4   H  HCH2  0   0.218   2.8040  -1.2812  -0.0608
 BA6  H5   H  HCH2  0   0.217   2.8006  -0.2254   1.3435
 BA6  H6   H  HCH2  0   0.212   1.5519   1.5058   0.0449
 BA6  H7   H  HCH2  0   0.213   1.5542   0.4645  -1.3613
 BA6  H8   H  HCH2  0   0.215   0.2390  -1.2456  -0.1256
 BA6  H9   H  HCH2  0   0.211   0.2745  -0.2537   1.3162
 BA6  H10  H  HCH2  0   0.222  -0.9657   1.5475   0.1481
 BA6  H11  H  HCH2  0   0.217  -0.9900   0.6122  -1.3296
 BA6  H12  H  HCH1  0   0.218  -2.2550  -0.2607   1.3048
 BA6  H13  H  HOH1  0   0.439  -2.4101  -1.3954  -1.2611
 BA6  H14  H  HCH2  0   0.195  -3.3176   1.7280   0.2927
 BA6  H15  H  HCH2  0   0.187  -3.5344   0.8529  -1.2226
 BA6  H16  H  HOH1  0   0.453  -5.3938   0.7158   0.1739

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
 BA6  O2  C6   single  1.413  0.020  1.413
 BA6  C6  C4   single  1.516  0.020  1.516
 BA6  C4  C2   single  1.523  0.020  1.523
 BA6  C2  C    single  1.523  0.020  1.523
 BA6  C   C1   single  1.523  0.020  1.523
 BA6  C1  C3   single  1.526  0.020  1.526
 BA6  C3  O    single  1.414  0.020  1.414
 BA6  C3  C5   single  1.520  0.020  1.520
 BA6  C5  O1   single  1.408  0.020  1.408
 BA6  O2  H1   single  0.850  0.020  0.980
 BA6  C6  H2   single  0.970  0.020  1.090
 BA6  C6  H3   single  0.970  0.020  1.090
 BA6  C4  H4   single  0.970  0.020  1.090
 BA6  C4  H5   single  0.970  0.020  1.090
 BA6  C2  H6   single  0.970  0.020  1.090
 BA6  C2  H7   single  0.970  0.020  1.090
 BA6  C   H8   single  0.970  0.020  1.090
 BA6  C   H9   single  0.970  0.020  1.090
 BA6  C1  H10  single  0.970  0.020  1.090
 BA6  C1  H11  single  0.970  0.020  1.090
 BA6  C3  H12  single  0.970  0.020  1.090
 BA6  O   H13  single  0.850  0.020  0.980
 BA6  C5  H14  single  0.970  0.020  1.090
 BA6  C5  H15  single  0.970  0.020  1.090
 BA6  O1  H16  single  0.850  0.020  0.980

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
 BA6  H1   O2  C6   108.15  3.000
 BA6  H3   C6  H2   106.54  3.000
 BA6  H3   C6  C4   109.27  3.000
 BA6  H2   C6  C4   109.13  3.000
 BA6  H3   C6  O2   111.33  3.000
 BA6  H2   C6  O2   111.30  3.000
 BA6  C4   C6  O2   109.21  3.000
 BA6  H5   C4  H4   106.72  3.000
 BA6  H5   C4  C2   109.41  3.000
 BA6  H4   C4  C2   109.65  3.000
 BA6  H5   C4  C6   109.30  3.000
 BA6  H4   C4  C6   109.51  3.000
 BA6  C2   C4  C6   112.10  3.000
 BA6  H7   C2  H6   106.00  3.000
 BA6  H7   C2  C    109.30  3.000
 BA6  H6   C2  C    109.40  3.000
 BA6  H7   C2  C4   109.59  3.000
 BA6  H6   C2  C4   109.37  3.000
 BA6  C    C2  C4   112.94  3.000
 BA6  H9   C   H8   106.22  3.000
 BA6  H9   C   C1   109.07  3.000
 BA6  H8   C   C1   109.91  3.000
 BA6  H9   C   C2   109.31  3.000
 BA6  H8   C   C2   109.40  3.000
 BA6  C1   C   C2   112.72  3.000
 BA6  H11  C1  H10  105.90  3.000
 BA6  H11  C1  C3   109.27  3.000
 BA6  H10  C1  C3   108.80  3.000
 BA6  H11  C1  C    109.83  3.000
 BA6  H10  C1  C    109.08  3.000
 BA6  C3   C1  C    113.67  3.000
 BA6  H12  C3  C5   108.08  3.000
 BA6  H12  C3  O    105.31  3.000
 BA6  C5   C3  O    111.87  3.000
 BA6  H12  C3  C1   108.52  3.000
 BA6  C5   C3  C1   110.66  3.000
 BA6  O    C3  C1   112.14  3.000
 BA6  H13  O   C3   108.00  3.000
 BA6  H15  C5  H14  106.63  3.000
 BA6  H15  C5  O1   111.59  3.000
 BA6  H14  C5  O1   111.64  3.000
 BA6  H15  C5  C3   109.09  3.000
 BA6  H14  C5  C3   108.36  3.000
 BA6  O1   C5  C3   109.42  3.000
 BA6  H16  O1  C5   108.00  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
 BA6  Var_01  C2  C4  C6  O2  178.87  30.0  3
 BA6  Var_02  C   C2  C4  C6  179.85  30.0  3
 BA6  Var_03  C1  C   C2  C4  177.02  30.0  3
 BA6  Var_04  C3  C1  C   C2  178.76  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
 BA6  chir_01  C3  C1  O  C5  positiv

