# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:23:26 2021
#   Inital geometry file: a 53 line input string
#   Ligand name: (2~{R})-1-prop-2-enoxy-3-selanyl-propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](C[SeH])COCC=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
 LVW  LVW  (2~{R})-1-prop-2-enoxy-3-selanyl-propan-2-ol  ligand  21  9  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LVW
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
 LVW  C4   C   C1    0  -0.231  12.7464  32.4588  16.9775
 LVW  C5   C   C2    0  -0.522  11.8877  33.1707  16.2583
 LVW  SE   SE  SE    0  -0.189  14.8996  36.5651  21.2822
 LVW  C1   C   CH2   0  -0.602  14.1370  34.9321  20.4867
 LVW  C    C   CH1   0   0.029  12.6775  34.8282  20.8801
 LVW  O    O   OH1   0  -0.666  12.6176  34.9334  22.2867
 LVW  C2   C   CH2   0  -0.185  12.0517  33.5032  20.4360
 LVW  O1   O   O2    0  -0.491  11.9918  33.3987  19.0324
 LVW  C3   C   CH2   0  -0.181  12.9024  32.4998  18.4597
 LVW  H1   H   H     0   0.255  13.4193  31.7668  16.4804
 LVW  H2   H   H     0   0.236  11.8494  33.0672  15.1820
 LVW  H3   H   H     0   0.237  11.1955  33.8737  16.7023
 LVW  H4   H   H     0   0.183  15.8738  36.7857  20.2244
 LVW  H6   H   HCH2  0   0.266  14.6992  34.0643  20.8387
 LVW  H7   H   HCH1  0   0.223  12.1263  35.6491  20.4022
 LVW  H8   H   HOH1  0   0.459  11.7089  35.1143  22.5467
 LVW  H9   H   HCH2  0   0.236  11.0267  33.4596  20.8197
 LVW  H10  H   HCH2  0   0.216  12.6008  32.6665  20.8857
 LVW  H11  H   HCH2  0   0.226  12.7591  31.4843  18.8583
 LVW  H12  H   HCH2  0   0.217  13.9433  32.7669  18.6945
 LVW  H5   H   HCH2  0   0.284  14.2393  34.9972  19.4042

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
 LVW  C5  C4   double  1.327  0.020  1.327
 LVW  C4  C3   single  1.491  0.020  1.491
 LVW  C3  O1   single  1.402  0.020  1.402
 LVW  O1  C2   single  1.409  0.020  1.409
 LVW  C1  SE   single  1.970  0.020  1.970
 LVW  C1  C    single  1.515  0.020  1.515
 LVW  C2  C    single  1.531  0.020  1.531
 LVW  C   O    single  1.412  0.020  1.412
 LVW  C4  H1   single  0.930  0.020  1.086
 LVW  C5  H2   single  0.930  0.020  1.086
 LVW  C5  H3   single  0.930  0.020  1.086
 LVW  SE  H4   single  1.444  0.020  1.000
 LVW  C1  H5   single  0.939  0.020  1.096
 LVW  C1  H6   single  0.939  0.020  1.096
 LVW  C   H7   single  0.939  0.020  1.096
 LVW  O   H8   single  0.832  0.020  0.971
 LVW  C2  H9   single  0.939  0.020  1.096
 LVW  C2  H10  single  0.939  0.020  1.096
 LVW  C3  H11  single  0.939  0.020  1.096
 LVW  C3  H12  single  0.939  0.020  1.096

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
 LVW  H1   C4  C3   114.07  3.000
 LVW  H1   C4  C5   119.65  3.000
 LVW  C3   C4  C5   126.28  3.000
 LVW  H3   C5  H2   116.61  3.000
 LVW  H3   C5  C4   122.69  3.000
 LVW  H2   C5  C4   120.71  3.000
 LVW  H4   SE  C1    95.24  3.000
 LVW  H6   C1  H5   108.63  3.000
 LVW  H6   C1  C    110.95  3.000
 LVW  H5   C1  C    110.65  3.000
 LVW  H6   C1  SE   109.22  3.000
 LVW  H5   C1  SE   108.39  3.000
 LVW  C    C1  SE   108.96  3.000
 LVW  H7   C   C2   108.39  3.000
 LVW  H7   C   O    110.89  3.000
 LVW  C2   C   O    109.64  3.000
 LVW  H7   C   C1   108.62  3.000
 LVW  O    C   C1   107.12  3.000
 LVW  C2   C   C1   112.20  3.000
 LVW  H8   O   C    108.86  3.000
 LVW  H10  C2  H9   107.12  3.000
 LVW  H10  C2  O1   111.90  3.000
 LVW  H9   C2  O1   107.83  3.000
 LVW  H10  C2  C    109.66  3.000
 LVW  H9   C2  C    108.38  3.000
 LVW  O1   C2  C    111.75  3.000
 LVW  C3   O1  C2   115.28  3.000
 LVW  H12  C3  H11  105.66  3.000
 LVW  H12  C3  O1   111.83  3.000
 LVW  H11  C3  O1   111.05  3.000
 LVW  H12  C3  C4   108.54  3.000
 LVW  H11  C3  C4   108.73  3.000
 LVW  O1   C3  C4   110.84  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
 LVW  Var_01  O1  C3  C4  C5     0.78  30.0  3
 LVW  Var_02  H2  C5  C4  C3  -179.84   0.0  2
 LVW  Var_03  H9  C2  O1  C3  -133.70  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
 LVW  chir_01  C  C1  C2  O  negativ

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
 LVW  plan-1  C4  0.020
 LVW  plan-1  C5  0.020
 LVW  plan-1  C3  0.020
 LVW  plan-1  H1  0.020
 LVW  plan-1  H2  0.020
 LVW  plan-1  H3  0.020

