# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 21:52:10 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 2-(selanylmethyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=C)C[SeH]
#
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
 CC4  CC4  '2-(selanylmethyl)prop-2-enoic acid'  ligand  12  7  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CC4
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
 CC4  C4    C   C      0   0.403  -2.3736   0.0981  -0.0436
 CC4  O1    O   O      0  -0.594  -3.2445  -0.7897  -0.0684
 CC4  C2    C   C      0  -0.038  -0.9063  -0.3501  -0.0101
 CC4  C3    C   C2     0  -0.563  -0.6059  -1.6462   0.0099
 CC4  C1    C   CH2    0  -0.609   0.0880   0.7717  -0.0010
 CC4  SE    SE  SE     0  -0.225   1.9660   0.1705   0.0386
 CC4  H31C  H   H      0   0.235   0.4032  -2.0402   0.0357
 CC4  H32C  H   H      0   0.244  -1.3952  -2.3851   0.0005
 CC4  H11C  H   HCH2   0   0.274  -0.0449   1.3976  -0.8845
 CC4  H12C  H   HCH2   0   0.274  -0.0775   1.4121   0.8662
 CC4  HSE   H   H      0   0.191   2.5120   1.5186   0.0206
 CC4  OXT   O   OC    -1  -0.594  -2.5624   1.3305  -0.0421

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
 CC4  C4  O1    deloc   1.244  0.020  1.244
 CC4  C4  C2    single  1.535  0.020  1.535
 CC4  C2  C3    double  1.331  0.020  1.331
 CC4  C2  C1    single  1.499  0.020  1.499
 CC4  C1  SE    single  1.972  0.020  1.972
 CC4  SE  HSE   single  1.444  0.020  1.000
 CC4  C3  H31C  single  0.930  0.020  1.086
 CC4  C3  H32C  single  0.930  0.020  1.086
 CC4  C1  H11C  single  0.939  0.020  1.096
 CC4  C1  H12C  single  0.939  0.020  1.096
 CC4  C4  OXT   deloc   1.247  0.020  1.247

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
 CC4  OXT   C4  C2    115.69  3.000
 CC4  OXT   C4  O1    126.84  3.000
 CC4  C2    C4  O1    117.47  3.000
 CC4  C1    C2  C3    125.38  3.000
 CC4  C1    C2  C4    114.57  3.000
 CC4  C3    C2  C4    120.05  3.000
 CC4  H32C  C3  H31C  115.57  3.000
 CC4  H32C  C3  C2    120.04  3.000
 CC4  H31C  C3  C2    124.39  3.000
 CC4  H12C  C1  H11C  106.78  3.000
 CC4  H12C  C1  SE    107.91  3.000
 CC4  H11C  C1  SE    107.89  3.000
 CC4  H12C  C1  C2    110.09  3.000
 CC4  H11C  C1  C2    110.10  3.000
 CC4  SE    C1  C2    113.80  3.000
 CC4  HSE   SE  C1     94.28  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
 CC4  Var_01  SE    C1  C2  C4  -179.89  30.0  3
 CC4  Var_02  C3    C2  C4  O1    -0.91  30.0  2
 CC4  Var_03  H31C  C3  C2  C4  -179.89   0.0  2

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
 CC4  plan-1  C4    0.020
 CC4  plan-1  O1    0.020
 CC4  plan-1  C2    0.020
 CC4  plan-1  OXT   0.020
 CC4  plan-2  C4    0.020
 CC4  plan-2  C2    0.020
 CC4  plan-2  C3    0.020
 CC4  plan-2  C1    0.020
 CC4  plan-2  H31C  0.020
 CC4  plan-2  H32C  0.020

