# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:46:55 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  12  7  .  2022-03-10  2022-11-17
;
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   0.529   2.3437  -0.2796  -0.0006
 30F  C08  C   C     0   0.182   0.9524   0.2517   0.1001
 30F  C09  C   C1    0  -0.493  -0.0363  -0.6576   0.1169
 30F  O2   O   O     0  -0.436   2.6244  -1.4505  -0.0805
 30F  SE2  SE  SE    0  -0.112  -1.8507  -0.1841   0.3373
 30F  N04  N   NH2   0  -0.841   0.7917   1.6169   0.2363
 30F  H13  H   H     0   0.298   0.1925  -1.7119   0.0532
 30F  H2   H   H     0   0.212  -2.3741  -1.3669  -0.3240
 30F  H1   H   HNH2  0   0.388   1.5342   2.1829  -0.1424
 30F  OXT  O   OH1   0  -0.600   3.2479   0.6895   0.0014
 30F  HXT  H   HOH1  0   0.491   4.1396   0.3177  -0.0733
 30F  H3   H   HNH2  0   0.382  -0.1057   1.9760  -0.0584

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  1.888  0.020  1.888
 30F  C09  C08  double  1.343  0.020  1.343
 30F  N04  C08  single  1.381  0.020  1.381
 30F  C08  C10  single  1.493  0.020  1.493
 30F  C10  O2   double  1.207  0.020  1.207
 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  single  1.325  0.020  1.325
 30F  OXT  HXT  single  0.832  0.020  0.971
 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   123.43  3.000
 30F  OXT  C10  C08  112.05  3.000
 30F  O2   C10  C08  124.52  3.000
 30F  N04  C08  C09  125.60  3.000
 30F  N04  C08  C10  117.83  3.000
 30F  C09  C08  C10  116.48  3.000
 30F  H13  C09  SE2  117.07  3.000
 30F  H13  C09  C08  120.25  3.000
 30F  SE2  C09  C08  122.61  3.000
 30F  H2   SE2  C09   95.10  3.000
 30F  H3   N04  H1   110.20  3.000
 30F  H3   N04  C08  115.20  3.000
 30F  H1   N04  C08  115.61  3.000
 30F  HXT  OXT  C10  110.31  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  CONST_01  HXT  OXT  C10  C08  180.00   0.0  0
 30F  Var_01    SE2  C09  C08  C10  176.46   0.0  2
 30F  Var_02    O2   C10  C08  C09    0.83  30.0  2
 30F  Var_03    H1   N04  C08  C10   26.41  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-1  HXT  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

