# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:36:45 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2S)-hex-5-ene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)CCC=C
#
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
 217  217  '(2S)-hex-5-ene-1,2-diol  '  ligand  20  8  .  2022-07-22  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_217
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
 217  C1   C  CH2   0  -0.153   2.0864   0.7698   0.3252
 217  C2   C  CH1   0   0.003   0.9714  -0.1046  -0.2246
 217  C3   C  CH2   0  -0.465  -0.3778   0.3405   0.3321
 217  C4   C  CH2   0  -0.478  -1.5582  -0.4356  -0.2511
 217  C5   C  C1    0  -0.153  -2.8604   0.0085   0.3342
 217  C6   C  C2    0  -0.542  -3.8671   0.5406  -0.3497
 217  O1   O  OH1   0  -0.671   3.3001   0.4265  -0.3011
 217  O2   O  OH1   0  -0.664   1.2186  -1.4768  -0.0004
 217  H11  H  HCH2  0   0.189   2.1400   0.6382   1.4169
 217  H12  H  HCH2  0   0.196   1.8246   1.8207   0.1475
 217  H2   H  HCH1  0   0.222   0.9515   0.0129  -1.3142
 217  H31  H  HCH2  0   0.225  -0.3737   0.2426   1.4246
 217  H32  H  HCH2  0   0.233  -0.5096   1.4057   0.1226
 217  H41  H  HCH2  0   0.229  -1.5767  -0.3173  -1.3383
 217  H42  H  HCH2  0   0.236  -1.4206  -1.5021  -0.0504
 217  H5   H  H     0   0.237  -2.9638  -0.1143   1.4100
 217  H61  H  H     0   0.230  -3.8140   0.6864  -1.4227
 217  H62  H  H     0   0.233  -4.7838   0.8480   0.1369
 217  HO1  H  HOH1  0   0.454   3.9864   1.0042   0.0431
 217  HO2  H  HOH1  0   0.441   1.2095  -1.6320   0.9508

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
 217  C1  C2   single  1.520  0.020  1.520
 217  C1  O1   single  1.408  0.020  1.408
 217  C1  H11  single  0.970  0.020  1.090
 217  C1  H12  single  0.970  0.020  1.090
 217  C2  C3   single  1.526  0.020  1.526
 217  C2  O2   single  1.412  0.020  1.412
 217  C2  H2   single  0.970  0.020  1.090
 217  C3  C4   single  1.528  0.020  1.528
 217  C3  H31  single  0.970  0.020  1.090
 217  C3  H32  single  0.970  0.020  1.090
 217  C4  C5   single  1.495  0.020  1.495
 217  C4  H41  single  0.970  0.020  1.090
 217  C4  H42  single  0.970  0.020  1.090
 217  C5  C6   double  1.328  0.020  1.328
 217  C5  H5   single  0.930  0.020  1.080
 217  C6  H61  single  0.930  0.020  1.080
 217  C6  H62  single  0.930  0.020  1.080
 217  O1  HO1  single  0.850  0.020  0.980
 217  O2  HO2  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
 217  H12  C1  H11  106.65  3.000
 217  H12  C1  O1   111.53  3.000
 217  H11  C1  O1   111.71  3.000
 217  H12  C1  C2   108.50  3.000
 217  H11  C1  C2   109.00  3.000
 217  O1   C1  C2   109.34  3.000
 217  H2   C2  O2   105.38  3.000
 217  H2   C2  C3   108.38  3.000
 217  O2   C2  C3   112.35  3.000
 217  H2   C2  C1   108.13  3.000
 217  O2   C2  C1   111.91  3.000
 217  C3   C2  C1   110.42  3.000
 217  H32  C3  H31  106.16  3.000
 217  H32  C3  C4   109.17  3.000
 217  H31  C3  C4   109.73  3.000
 217  H32  C3  C2   108.71  3.000
 217  H31  C3  C2   109.52  3.000
 217  C4   C3  C2   113.30  3.000
 217  H42  C4  H41  106.86  3.000
 217  H42  C4  C5   109.11  3.000
 217  H41  C4  C5   110.01  3.000
 217  H42  C4  C3   109.14  3.000
 217  H41  C4  C3   109.72  3.000
 217  C5   C4  C3   111.86  3.000
 217  H5   C5  C6   118.84  3.000
 217  H5   C5  C4   115.88  3.000
 217  C6   C5  C4   125.28  3.000
 217  H62  C6  H61  116.64  3.000
 217  H62  C6  C5   121.61  3.000
 217  H61  C6  C5   121.75  3.000
 217  HO1  O1  C1   108.05  3.000
 217  HO2  O2  C2   108.15  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
 217  Var_01  C5   C4  C3  C2  178.95  30.0  3
 217  Var_02  C6   C5  C4  C3  118.66  30.0  3
 217  Var_03  H61  C6  C5  C4    0.59   0.0  2

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
 217  chir_01  C2  C1  C3  O2  positiv

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
 217  plan-1  C4   0.020
 217  plan-1  C5   0.020
 217  plan-1  C6   0.020
 217  plan-1  H5   0.020
 217  plan-1  H61  0.020
 217  plan-1  H62  0.020

