# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:30:46 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (~{Z},2~{R},6~{S})-2,6-bis(azanyl)hept-3-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C\C=C/[C@@H](N)C(O)=O)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
 C0O  C0O  '(~{Z},2~{R},6~{S})-2,6-bis(azanyl)hept-3-enedioic acid'  L-peptide  25  13  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C0O
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
 C0O  C1   C  C     0   0.521  -3.1419  -0.2208  -0.2613
 C0O  C2   C  CH1   0  -0.204  -2.0353   0.1548   0.7155
 C0O  C3   C  CH2   0  -0.521  -0.9621   0.9720  -0.0243
 C0O  C4   C  C1    0  -0.157   0.1560   1.3490   0.8918
 C0O  C5   C  C1    0  -0.228   1.4607   1.1998   0.6886
 C0O  C6   C  CH1   0  -0.280   2.1317   0.5937  -0.5184
 C0O  C7   C  C     0   0.530   2.6107  -0.7989  -0.1202
 C0O  O1   O  O     0  -0.437  -3.3889  -1.3452  -0.6182
 C0O  O3   O  O     0  -0.441   3.7384  -1.0594   0.2160
 C0O  O4   O  OH1   0  -0.585   1.6315  -1.6935  -0.1590
 C0O  N2   N  NH2   0  -0.774  -1.4343  -0.9706   1.3827
 C0O  N6   N  NH2   0  -0.775   3.1874   1.4678  -0.9783
 C0O  O2   O  OH1   0  -0.594  -3.8146   0.8439  -0.6833
 C0O  H1   H  HCH1  0   0.272  -2.4876   0.8034   1.4742
 C0O  H2   H  HCH2  0   0.253  -0.6043   0.4033  -0.8855
 C0O  H3   H  HCH2  0   0.270  -1.4191   1.8830  -0.4187
 C0O  H4   H  H     0   0.247  -0.1517   1.8234   1.8196
 C0O  H5   H  H     0   0.254   2.1425   1.5450   1.4610
 C0O  H6   H  HCH1  0   0.285   1.4086   0.4792  -1.3284
 C0O  H7   H  HOH1  0   0.481   1.9523  -2.5560   0.1455
 C0O  H8   H  HNH2  0   0.353  -2.1416  -1.5605   1.8010
 C0O  H9   H  HNH2  0   0.345  -0.9230  -1.5458   0.7254
 C0O  H11  H  HNH2  0   0.347   3.9216   1.5304  -0.2833
 C0O  H12  H  HNH2  0   0.356   3.6188   1.0833  -1.8095
 C0O  H14  H  HOH1  0   0.482  -4.5058   0.5776  -1.3082

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
 C0O  O3  C7   double  1.205  0.020  1.205
 C0O  N6  C6   single  1.446  0.020  1.446
 C0O  C5  C6   single  1.508  0.020  1.508
 C0O  C5  C4   double  1.329  0.020  1.329
 C0O  C6  C7   single  1.526  0.020  1.526
 C0O  C7  O4   single  1.327  0.020  1.327
 C0O  C4  C3   single  1.494  0.020  1.494
 C0O  C3  C2   single  1.538  0.020  1.538
 C0O  O1  C1   double  1.205  0.020  1.205
 C0O  C2  C1   single  1.523  0.020  1.523
 C0O  C2  N2   single  1.440  0.020  1.440
 C0O  C1  O2   single  1.328  0.020  1.328
 C0O  C2  H1   single  0.970  0.020  1.090
 C0O  C3  H2   single  0.970  0.020  1.090
 C0O  C3  H3   single  0.970  0.020  1.090
 C0O  C4  H4   single  0.930  0.020  1.080
 C0O  C5  H5   single  0.930  0.020  1.080
 C0O  C6  H6   single  0.970  0.020  1.090
 C0O  O4  H7   single  0.850  0.020  0.980
 C0O  N2  H8   single  0.890  0.020  1.040
 C0O  N2  H9   single  0.890  0.020  1.040
 C0O  N6  H11  single  0.890  0.020  1.040
 C0O  N6  H12  single  0.890  0.020  1.040
 C0O  O2  H14  single  0.850  0.020  0.980

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
 C0O  O2   C1  O1   123.36  3.000
 C0O  O2   C1  C2   111.97  3.000
 C0O  O1   C1  C2   124.67  3.000
 C0O  H1   C2  N2   108.31  3.000
 C0O  H1   C2  C3   107.85  3.000
 C0O  N2   C2  C3   110.30  3.000
 C0O  H1   C2  C1   106.86  3.000
 C0O  N2   C2  C1   114.06  3.000
 C0O  C3   C2  C1   109.23  3.000
 C0O  H3   C3  H2   106.64  3.000
 C0O  H3   C3  C4   108.90  3.000
 C0O  H2   C3  C4   111.70  3.000
 C0O  H3   C3  C2   108.95  3.000
 C0O  H2   C3  C2   109.34  3.000
 C0O  C4   C3  C2   111.18  3.000
 C0O  H4   C4  C5   117.23  3.000
 C0O  H4   C4  C3   114.95  3.000
 C0O  C5   C4  C3   127.79  3.000
 C0O  H5   C5  C6   114.67  3.000
 C0O  H5   C5  C4   118.15  3.000
 C0O  C6   C5  C4   127.18  3.000
 C0O  H6   C6  N6   108.12  3.000
 C0O  H6   C6  C7   107.81  3.000
 C0O  N6   C6  C7   113.94  3.000
 C0O  H6   C6  C5   109.95  3.000
 C0O  C7   C6  C5   107.32  3.000
 C0O  N6   C6  C5   109.66  3.000
 C0O  O4   C7  O3   123.57  3.000
 C0O  O4   C7  C6   112.09  3.000
 C0O  O3   C7  C6   124.32  3.000
 C0O  H7   O4  C7   110.27  3.000
 C0O  H9   N2  H8   106.88  3.000
 C0O  H9   N2  C2   110.74  3.000
 C0O  H8   N2  C2   110.83  3.000
 C0O  H12  N6  H11  106.13  3.000
 C0O  H12  N6  C6   110.04  3.000
 C0O  H11  N6  C6   110.39  3.000
 C0O  H14  O2  C1   110.24  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
 C0O  CONST_01  H14  O2  C1  C2  180.00   0.0  0
 C0O  CONST_02  H7   O4  C7  C6  180.00   0.0  0
 C0O  Var_01    C6   C5  C4  C3   -0.82   0.0  2
 C0O  Var_02    C5   C4  C3  C2  130.38  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
 C0O  chir_01  C2  C3  C1  N2  negativ
 C0O  chir_02  C6  N6  C5  C7  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
 C0O  plan-1  C1   0.020
 C0O  plan-1  C2   0.020
 C0O  plan-1  O1   0.020
 C0O  plan-1  O2   0.020
 C0O  plan-1  H14  0.020
 C0O  plan-2  C6   0.020
 C0O  plan-2  C7   0.020
 C0O  plan-2  O3   0.020
 C0O  plan-2  O4   0.020
 C0O  plan-2  H7   0.020
 C0O  plan-3  C3   0.020
 C0O  plan-3  C4   0.020
 C0O  plan-3  C5   0.020
 C0O  plan-3  C6   0.020
 C0O  plan-3  H4   0.020
 C0O  plan-3  H5   0.020

