# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 01:04:38 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  23  13  .  2022-03-15  2022-07-24
;
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   0.368  -3.1779  -0.0647  -0.2090
 C0O  C2   C  CH1    0  -0.188  -1.9047   0.1052   0.6477
 C0O  C3   C  CH2    0  -0.480  -1.0506   1.2257   0.0074
 C0O  C4   C  C1     0  -0.175   0.1250   1.6020   0.8512
 C0O  C5   C  C1     0  -0.186   1.3869   1.1984   0.7105
 C0O  C6   C  CH1    0  -0.248   1.9491   0.2963  -0.3463
 C0O  C7   C  C      0   0.380   2.6172  -0.9452   0.3070
 C0O  O1   O  O      0  -0.582  -3.1516  -0.9431  -1.0949
 C0O  O3   O  O      0  -0.497   3.6723  -1.3620  -0.2066
 C0O  O4   O  OC    -1  -0.780   2.0164  -1.4506   1.2787
 C0O  N2   N  NH2    0  -0.741  -1.2048  -1.1575   0.7907
 C0O  N6   N  NH2    0  -0.752   2.8135   1.0643  -1.2397
 C0O  O2   O  OC    -1  -0.650  -4.1133   0.7276   0.0217
 C0O  H1   H  HCH1   0   0.196  -2.2127   0.4476   1.6416
 C0O  H2   H  HCH2   0   0.222  -0.7354   0.8940  -0.9861
 C0O  H3   H  HCH2   0   0.219  -1.6775   2.1107  -0.1355
 C0O  H4   H  H      0   0.173  -0.1003   2.2513   1.6937
 C0O  H5   H  H      0   0.233   2.1160   1.5720   1.4276
 C0O  H6   H  HCH1   0   0.215   1.1222  -0.1011  -0.9479
 C0O  H8   H  HNH2   0   0.331  -1.1501  -1.5873  -0.1250
 C0O  H9   H  HNH2   0   0.316  -0.2467  -1.0154   1.0972
 C0O  H11  H  HNH2   0   0.293   3.4932   1.5638  -0.6755
 C0O  H12  H  HNH2   0   0.332   3.3707   0.4006  -1.7668

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   deloc   1.245  0.020  1.245
 C0O  N6  C6   single  1.461  0.020  1.461
 C0O  C5  C6   single  1.499  0.020  1.499
 C0O  C5  C4   double  1.332  0.020  1.332
 C0O  C6  C7   single  1.554  0.020  1.554
 C0O  C7  O4   deloc   1.249  0.020  1.249
 C0O  C4  C3   single  1.495  0.020  1.495
 C0O  C3  C2   single  1.548  0.020  1.548
 C0O  O1  C1   deloc   1.248  0.020  1.248
 C0O  C2  C1   single  1.544  0.020  1.544
 C0O  C2  N2   single  1.451  0.020  1.451
 C0O  C1  O2   deloc   1.247  0.020  1.247
 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  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

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   126.45  3.000
 C0O  O2   C1  C2   116.48  3.000
 C0O  O1   C1  C2   117.00  3.000
 C0O  H1   C2  N2   108.56  3.000
 C0O  H1   C2  C3   107.72  3.000
 C0O  N2   C2  C3   113.88  3.000
 C0O  H1   C2  C1   107.81  3.000
 C0O  N2   C2  C1   110.90  3.000
 C0O  C3   C2  C1   107.77  3.000
 C0O  H3   C3  H2   106.97  3.000
 C0O  H3   C3  C4   108.70  3.000
 C0O  H2   C3  C4   111.24  3.000
 C0O  H3   C3  C2   108.88  3.000
 C0O  H2   C3  C2   108.38  3.000
 C0O  C4   C3  C2   112.50  3.000
 C0O  H4   C4  C5   117.32  3.000
 C0O  H4   C4  C3   115.12  3.000
 C0O  C5   C4  C3   127.51  3.000
 C0O  H5   C5  C6   114.82  3.000
 C0O  H5   C5  C4   117.43  3.000
 C0O  C6   C5  C4   127.73  3.000
 C0O  H6   C6  N6   107.52  3.000
 C0O  H6   C6  C7   105.37  3.000
 C0O  N6   C6  C7   115.00  3.000
 C0O  H6   C6  C5   108.78  3.000
 C0O  C7   C6  C5   110.22  3.000
 C0O  N6   C6  C5   109.67  3.000
 C0O  O4   C7  O3   126.36  3.000
 C0O  O4   C7  C6   116.33  3.000
 C0O  O3   C7  C6   117.28  3.000
 C0O  H9   N2  H8   106.33  3.000
 C0O  H9   N2  C2   111.28  3.000
 C0O  H8   N2  C2   107.83  3.000
 C0O  H12  N6  H11  104.07  3.000
 C0O  H12  N6  C6   107.39  3.000
 C0O  H11  N6  C6   108.36  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  Var_01  C6  C5  C4  C3   1.69   0.0  2
 C0O  Var_02  C5  C4  C3  C2  98.95  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-2  C6  0.020
 C0O  plan-2  C7  0.020
 C0O  plan-2  O3  0.020
 C0O  plan-2  O4  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

