# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:42:37 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (4S)-4-triaza-1,2-dien-2-ium-1-yl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1C[C@@H](CN1)N=[N+]=N
#
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
 04U  04U  (4S)-4-triaza-1,2-dien-2-ium-1-yl-L-proline  L-peptide  20  11  .  2022-03-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_04U
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
 04U  O9    O  O     0  -0.471  -1.7112  -0.0452   1.7767
 04U  C8    C  C     0   0.501  -1.8892  -0.3391   0.6251
 04U  C10   C  CH1   0  -0.159  -1.2942   0.3789  -0.5717
 04U  C25   C  CH2   0  -0.511  -0.1912  -0.4704  -1.2512
 04U  C24   C  CH1   0  -0.159   1.0911   0.3050  -0.9861
 04U  N26   N  N     0  -0.111   1.5816  -0.0716   0.3751
 04U  N27   N  N     1   0.603   2.5619  -0.6329   0.6007
 04U  N28   N  N     0  -0.313   3.5946  -1.0701   0.9365
 04U  C23   C  CH2   0  -0.326   0.6056   1.7364  -0.9094
 04U  N11   N  NH1   0  -0.601  -0.6288   1.6000  -0.1722
 04U  H10   H  HCH1  0   0.256  -2.1034   0.5403  -1.2934
 04U  H251  H  HCH2  0   0.277  -0.1457  -1.5092  -0.9280
 04U  H252  H  HCH2  0   0.307  -0.3323  -0.4798  -2.3313
 04U  H24   H  HCH1  0   0.352   1.8889   0.1257  -1.7037
 04U  H231  H  HCH2  0   0.257   1.3080   2.4062  -0.4119
 04U  H232  H  HCH2  0   0.280   0.4965   2.0802  -1.9472
 04U  H28   H  H     0   0.470   3.6342  -2.0927   1.0161
 04U  OXT   O  OH1   0  -0.527  -2.6391  -1.3620   0.2294
 04U  HXT   H  HOH1  0   0.508  -2.9922  -1.8360   0.9970
 04U  H2    H  HNH1  0   0.369  -1.2216   2.4146  -0.2305

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
 04U  O9   C8    double  1.202  0.020  1.202
 04U  C8   C10   single  1.517  0.020  1.517
 04U  C10  C25   single  1.549  0.020  1.549
 04U  C10  N11   single  1.447  0.020  1.447
 04U  C25  C24   single  1.522  0.020  1.522
 04U  C24  N26   single  1.495  0.020  1.495
 04U  C24  C23   single  1.513  0.020  1.513
 04U  N26  N27   double  1.152  0.020  1.152
 04U  N27  N28   double  1.171  0.020  1.171
 04U  C23  N11   single  1.444  0.020  1.444
 04U  C10  H10   single  0.970  0.020  1.090
 04U  C25  H251  single  0.970  0.020  1.090
 04U  C25  H252  single  0.970  0.020  1.090
 04U  C24  H24   single  0.970  0.020  1.090
 04U  C23  H231  single  0.970  0.020  1.090
 04U  C23  H232  single  0.970  0.020  1.090
 04U  N28  H28   single  0.890  0.020  1.040
 04U  C8   OXT   single  1.329  0.020  1.329
 04U  OXT  HXT   single  0.850  0.020  0.980
 04U  N11  H2    single  0.890  0.020  1.040

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
 04U  OXT   C8   C10   110.53  3.000
 04U  OXT   C8   O9    123.87  3.000
 04U  C10   C8   O9    125.60  3.000
 04U  H10   C10  N11   113.39  3.000
 04U  H10   C10  C25   108.52  3.000
 04U  N11   C10  C25   104.86  3.000
 04U  H10   C10  C8    107.43  3.000
 04U  N11   C10  C8    111.22  3.000
 04U  C25   C10  C8    111.45  3.000
 04U  H252  C25  H251  106.95  3.000
 04U  H252  C25  C24   106.63  3.000
 04U  H251  C25  C24   113.53  3.000
 04U  H252  C25  C10   110.33  3.000
 04U  H251  C25  C10   115.00  3.000
 04U  C24   C25  C10   104.13  3.000
 04U  H24   C24  C23   115.12  3.000
 04U  H24   C24  N26   108.57  3.000
 04U  C23   C24  N26   107.30  3.000
 04U  H24   C24  C25   114.77  3.000
 04U  C23   C24  C25   102.74  3.000
 04U  N26   C24  C25   107.86  3.000
 04U  N27   N26  C24   125.46  3.000
 04U  N28   N27  N26   171.45  3.000
 04U  H28   N28  N27   115.37  3.000
 04U  H232  C23  H231  107.62  3.000
 04U  H232  C23  N11   115.26  3.000
 04U  H231  C23  N11   112.06  3.000
 04U  H232  C23  C24   106.26  3.000
 04U  H231  C23  C24   113.42  3.000
 04U  N11   C23  C24   102.16  3.000
 04U  H2    N11  C23   113.35  3.000
 04U  H2    N11  C10   113.28  3.000
 04U  C23   N11  C10   109.38  3.000
 04U  HXT   OXT  C8    110.27  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
 04U  CONST_01  HXT  OXT  C8   C10  180.00   0.0  0
 04U  Var_01    C24  C23  N11  C10  -37.18  30.0  1

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
 04U  chir_01  C10  C8   C25  N11  positiv
 04U  chir_02  C24  N26  C23  C25  positiv

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
 04U  plan-1  C25  0.020
 04U  plan-1  C24  0.020
 04U  plan-1  N26  0.020
 04U  plan-1  N27  0.020
 04U  plan-1  N28  0.020
 04U  plan-1  C23  0.020
 04U  plan-1  H24  0.020
 04U  plan-1  H28  0.020
 04U  plan-2  O9   0.020
 04U  plan-2  C8   0.020
 04U  plan-2  C10  0.020
 04U  plan-2  OXT  0.020
 04U  plan-2  HXT  0.020

