# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:12:57 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (2Z)-2-amino-3-selanylprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=C/[SeH])\C(O)=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
 30F  30F  '(2Z)-2-amino-3-selanylprop-2-enoic acid'  peptide  11  7  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_30F
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
 30F  C10  C   C      0   0.396   2.3920  -0.1900  -0.0365
 30F  C08  C   C      0   0.195   0.9086   0.2063   0.1372
 30F  C09  C   C1     0  -0.570  -0.0179  -0.7593   0.3067
 30F  O2   O   O      0  -0.579   2.6777  -1.3905   0.0881
 30F  SE2  SE  SE     0  -0.204  -1.8603  -0.3910   0.5984
 30F  N04  N   NH2    0  -0.825   0.6816   1.5443   0.1250
 30F  H13  H   H      0   0.254   0.2973  -1.7915   0.3446
 30F  H2   H   H      0   0.179  -2.3582  -0.7253  -0.7326
 30F  H1   H   HNH2   0   0.375   1.4290   2.1052  -0.2485
 30F  OXT  O   OC    -1  -0.598   3.1635   0.7514  -0.2998
 30F  H3   H   HNH2   0   0.376  -0.2517   1.8822  -0.0443

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
 30F  SE2  C09  single  1.901  0.020  1.901
 30F  C09  C08  double  1.349  0.020  1.349
 30F  N04  C08  single  1.357  0.020  1.357
 30F  C08  C10  single  1.545  0.020  1.545
 30F  C10  O2   deloc   1.240  0.020  1.240
 30F  C09  H13  single  0.930  0.020  1.086
 30F  SE2  H2   single  1.444  0.020  1.000
 30F  N04  H1   single  0.868  0.020  1.013
 30F  C10  OXT  deloc   1.245  0.020  1.245
 30F  N04  H3   single  0.868  0.020  1.013

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
 30F  OXT  C10  O2   127.61  3.000
 30F  OXT  C10  C08  115.13  3.000
 30F  O2   C10  C08  117.27  3.000
 30F  N04  C08  C09  126.30  3.000
 30F  N04  C08  C10  114.36  3.000
 30F  C09  C08  C10  119.33  3.000
 30F  H13  C09  SE2  117.55  3.000
 30F  H13  C09  C08  119.22  3.000
 30F  SE2  C09  C08  123.11  3.000
 30F  H2   SE2  C09   98.41  3.000
 30F  H3   N04  H1   116.03  3.000
 30F  H3   N04  C08  119.17  3.000
 30F  H1   N04  C08  115.38  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
 30F  Var_01  SE2  C09  C08  C10  177.51   0.0  2
 30F  Var_02  O2   C10  C08  C09   -5.23  30.0  2
 30F  Var_03  H1   N04  C08  C10   16.67  30.0  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
 30F  plan-1  C10  0.020
 30F  plan-1  C08  0.020
 30F  plan-1  O2   0.020
 30F  plan-1  OXT  0.020
 30F  plan-2  C10  0.020
 30F  plan-2  C08  0.020
 30F  plan-2  C09  0.020
 30F  plan-2  SE2  0.020
 30F  plan-2  N04  0.020
 30F  plan-2  H13  0.020

