# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 19:12:05 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: (5S)-5-hydroxy-3-methylfuran-2(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C[C@@H](O)OC1=O
#
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
 VTY  VTY  "(5S)-5-hydroxy-3-methylfuran-2(5H)-one"
  ligand  14  8  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VTY
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
 VTY  C01   C  CH3   0  -0.724  22.3380  11.7149  9.1098
 VTY  C02   C  CR5   0  -0.031  21.4627  11.6147  7.9166
 VTY  C03   C  CR15  0  -0.306  21.6588  11.9908  6.6589
 VTY  C04   C  CR15  0   0.252  20.4569  11.6653  5.8283
 VTY  C06   C  CR5   0   0.539  20.1111  11.0097  7.9811
 VTY  O05   O  O     0  -0.468  19.5549  11.0543  6.7623
 VTY  O07   O  O     0  -0.414  19.5454  10.5457  8.9326
 VTY  O08   O  OH1   0  -0.629  20.7883  10.7969  4.8185
 VTY  H012  H  HCH3  0   0.256  21.8568  12.2972  9.8967
 VTY  H013  H  HCH3  0   0.257  22.5466  10.7275  9.5236
 VTY  H011  H  HCH3  0   0.257  23.2848  12.1895  8.8623
 VTY  H031  H  HCR5  0   0.287  22.5333  12.4713  6.2430
 VTY  H041  H  HCR5  0   0.252  19.9586  12.5667  5.4555
 VTY  H081  H  HOH1  0   0.472  20.1114  10.8211  4.1325

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
 VTY  O08  C04   single  1.372  0.020  1.372
 VTY  C04  C03   single  1.497  0.020  1.497
 VTY  C04  O05   single  1.435  0.020  1.435
 VTY  C03  C02   double  1.327  0.020  1.327
 VTY  O05  C06   single  1.340  0.020  1.340
 VTY  C06  C02   single  1.482  0.020  1.482
 VTY  C06  O07   double  1.200  0.020  1.200
 VTY  C02  C01   single  1.483  0.020  1.483
 VTY  C01  H012  single  0.970  0.020  1.090
 VTY  C01  H013  single  0.970  0.020  1.090
 VTY  C01  H011  single  0.970  0.020  1.090
 VTY  C03  H031  single  0.930  0.020  1.080
 VTY  C04  H041  single  0.970  0.020  1.090
 VTY  O08  H081  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
 VTY  H011  C01  H013  108.35  3.000
 VTY  H011  C01  H012  108.37  3.000
 VTY  H013  C01  H012  107.09  3.000
 VTY  H011  C01  C02   111.11  3.000
 VTY  H013  C01  C02   110.91  3.000
 VTY  H012  C01  C02   110.87  3.000
 VTY  C06   C02  C03   106.96  3.000
 VTY  C06   C02  C01   122.05  3.000
 VTY  C03   C02  C01   130.99  3.000
 VTY  H031  C03  C04   122.19  3.000
 VTY  H031  C03  C02   127.59  3.000
 VTY  C04   C03  C02   110.22  3.000
 VTY  H041  C04  O08   112.34  3.000
 VTY  H041  C04  O05   106.62  3.000
 VTY  O08   C04  O05   111.17  3.000
 VTY  H041  C04  C03   112.04  3.000
 VTY  O05   C04  C03   103.66  3.000
 VTY  O08   C04  C03   110.61  3.000
 VTY  O07   C06  O05   122.56  3.000
 VTY  O07   C06  C02   128.47  3.000
 VTY  O05   C06  C02   108.98  3.000
 VTY  C06   O05  C04   110.19  3.000
 VTY  H081  O08  C04   109.77  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
 VTY  Var_01  C04   O05  C06  C02     0.10  30.0  1
 VTY  Var_02  O05   C06  C02  C03    -0.23  30.0  1
 VTY  Var_03  C06   C02  C03  C04     0.27  30.0  1
 VTY  Var_04  C04   C03  C02  C01   179.98  30.0  1
 VTY  Var_05  O05   C06  C02  C01  -179.98  30.0  1
 VTY  Var_06  O07   C06  C02  C03  -179.85  30.0  1
 VTY  Var_07  O07   C06  O05  C04   179.74  30.0  1
 VTY  Var_08  H031  C03  C02  C06   179.84  30.0  1
 VTY  Var_09  O07   C06  C02  C01     0.41  30.0  1
 VTY  Var_10  H031  C03  C02  C01    -0.44  30.0  1
 VTY  Var_11  H012  C01  C02  C03   121.06  30.0  3
 VTY  Var_12  H013  C01  C02  C03  -120.10  30.0  3
 VTY  Var_13  H011  C01  C02  C03     0.48  30.0  3
 VTY  Var_14  H012  C01  C02  C06   -59.26  30.0  3
 VTY  Var_15  H013  C01  C02  C06    59.58  30.0  3
 VTY  Var_16  H011  C01  C02  C06  -179.84  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
 VTY  chir_01  C04  O08  C03  O05  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
 VTY  plan-1  C02  0.020
 VTY  plan-1  C06  0.020
 VTY  plan-1  O05  0.020
 VTY  plan-1  O07  0.020

