# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:20:26 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  13  7  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.538  -2.3798   0.0004   0.0235
 CC4  O1    O   O     0  -0.438  -3.2814  -0.8017   0.0282
 CC4  C2    C   C     0  -0.012  -0.9267  -0.3579   0.0291
 CC4  C3    C   C2    0  -0.513  -0.6284  -1.6553   0.0487
 CC4  C1    C   CH2   0  -0.621   0.0519   0.7797   0.0129
 CC4  SE    SE  SE    0  -0.189   1.9277   0.1893   0.0211
 CC4  H31C  H   H     0   0.269   0.3843  -2.0352   0.0541
 CC4  H32C  H   H     0   0.277  -1.4062  -2.4058   0.0596
 CC4  H11C  H   HCH2  0   0.294  -0.1011   1.3959  -0.8747
 CC4  H12C  H   HCH2  0   0.293  -0.1023   1.4215   0.8820
 CC4  HSE   H   H     0   0.203   2.4504   1.5436  -0.0564
 CC4  OXT   O   OH1   0  -0.589  -2.5758   1.3111   0.0120
 CC4  HXT   H   HOH1  0   0.488  -3.5252   1.5057   0.0071

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    double  1.207  0.020  1.207
 CC4  C4   C2    single  1.497  0.020  1.497
 CC4  C2   C3    double  1.331  0.020  1.331
 CC4  C2   C1    single  1.501  0.020  1.501
 CC4  C1   SE    single  1.967  0.020  1.967
 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   single  1.325  0.020  1.325
 CC4  OXT  HXT   single  0.832  0.020  0.971

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    112.35  3.000
 CC4  OXT   C4   O1    123.16  3.000
 CC4  C2    C4   O1    124.49  3.000
 CC4  C1    C2   C3    126.36  3.000
 CC4  C1    C2   C4    116.85  3.000
 CC4  C3    C2   C4    116.80  3.000
 CC4  H32C  C3   H31C  115.45  3.000
 CC4  H32C  C3   C2    121.04  3.000
 CC4  H31C  C3   C2    123.51  3.000
 CC4  H12C  C1   H11C  107.21  3.000
 CC4  H12C  C1   SE    107.94  3.000
 CC4  H11C  C1   SE    107.86  3.000
 CC4  H12C  C1   C2    110.19  3.000
 CC4  H11C  C1   C2    110.20  3.000
 CC4  SE    C1   C2    113.23  3.000
 CC4  HSE   SE   C1     93.62  3.000
 CC4  HXT   OXT  C4    110.09  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  CONST_01  HXT   OXT  C4  O1     0.00   0.0  0
 CC4  Var_01    SE    C1   C2  C4  -179.97  30.0  3
 CC4  Var_02    C3    C2   C4  O1    -0.42  30.0  2
 CC4  Var_03    H31C  C3   C2  C4   179.97   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-1  HXT   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

