# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 03:56:58 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: (2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=N)Cc1[nH]cnc1
#
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
 HHI  HHI  '(2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid'  peptide  17  11  .  2016-04-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HHI
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
 HHI  C     C  C      0   0.391  -6.3906  -12.6792  -25.8472
 HHI  N     N  N      0  -0.550  -5.7577  -11.6453  -23.7438
 HHI  O     O  O      0  -0.580  -7.0719  -12.4845  -26.8717
 HHI  CA    C  C      0   0.036  -6.3932  -11.5160  -24.8298
 HHI  CB    C  CH2    0  -0.599  -7.2040  -10.2924  -25.2217
 HHI  CG    C  CR5    0   0.269  -7.0281   -9.1223  -24.3247
 HHI  ND1   N  NR15   0  -0.592  -5.9727   -8.2554  -24.4161
 HHI  CD2   C  CR15   0  -0.249  -7.7534   -8.6616  -23.2592
 HHI  CE1   C  CR15   0   0.080  -6.1032   -7.3338  -23.4410
 HHI  NE2   N  N      0  -0.439  -7.1717   -7.5489  -22.7183
 HHI  OXT   O  OC    -1  -0.580  -5.7245  -13.6822  -25.5520
 HHI  HN    H  H      0   0.331  -5.8555  -10.8118  -23.1636
 HHI  HB    H  HCH2   0   0.270  -6.9638  -10.0257  -26.2529
 HHI  HBA   H  HCH2   0   0.277  -8.2598  -10.5744  -25.2386
 HHI  HD2   H  HCR5   0   0.248  -8.6671   -9.0801  -22.8639
 HHI  HE1   H  HCR5   0   0.273  -5.3934   -6.5320  -23.3056
 HHI  HND1  H  HNR5   0   0.415  -5.2335   -8.2914  -25.1015

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
 HHI  O    C     deloc     1.231  0.020  1.231
 HHI  C    OXT   deloc     1.240  0.020  1.240
 HHI  C    CA    single    1.525  0.021  1.525
 HHI  CA   N     double    1.458  0.019  1.458
 HHI  N    HN    single    0.890  0.020  1.040
 HHI  CB   CA    single    1.530  0.020  1.530
 HHI  CB   CG    single    1.485  0.020  1.485
 HHI  CB   HB    single    0.970  0.020  1.090
 HHI  CB   HBA   single    0.970  0.020  1.090
 HHI  CG   ND1   aromatic  1.369  0.020  1.369
 HHI  CG   CD2   aromatic  1.369  0.020  1.369
 HHI  ND1  CE1   aromatic  1.348  0.020  1.348
 HHI  CD2  NE2   aromatic  1.367  0.020  1.367
 HHI  CD2  HD2   single    0.930  0.020  1.080
 HHI  CE1  NE2   aromatic  1.308  0.020  1.308
 HHI  CE1  HE1   single    0.930  0.020  1.080
 HHI  ND1  HND1  single    0.860  0.020  1.020

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
 HHI  OXT   C    CA   116.95  3.000
 HHI  CA    C    O    120.80  1.700
 HHI  OXT   C    O    128.04  3.000
 HHI  HN    N    CA   110.89  3.000
 HHI  CB    CA   N    110.50  1.700
 HHI  CB    CA   C    110.10  1.900
 HHI  N     CA   C    111.00  2.800
 HHI  HBA   CB   HB   105.13  3.000
 HHI  HBA   CB   CG   109.10  3.000
 HHI  HB    CB   CG   110.61  3.000
 HHI  HBA   CB   CA   108.16  3.000
 HHI  HB    CB   CA   108.84  3.000
 HHI  CG    CB   CA   114.56  3.000
 HHI  CD2   CG   ND1  104.32  3.000
 HHI  CD2   CG   CB   132.27  3.000
 HHI  ND1   CG   CB   123.37  3.000
 HHI  HND1  ND1  CE1  125.93  3.000
 HHI  HND1  ND1  CG   126.00  3.000
 HHI  CE1   ND1  CG   108.06  3.000
 HHI  HD2   CD2  NE2  122.04  3.000
 HHI  HD2   CD2  CG   127.08  3.000
 HHI  NE2   CD2  CG   110.88  3.000
 HHI  HE1   CE1  NE2  126.17  3.000
 HHI  HE1   CE1  ND1  122.34  3.000
 HHI  NE2   CE1  ND1  111.50  3.000
 HHI  CE1   NE2  CD2  105.24  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
 HHI  CONST_01  NE2   CE1  ND1  CG      0.00   0.0  0
 HHI  CONST_02  CE1   NE2  CD2  CG      0.00   0.0  0
 HHI  CONST_03  NE2   CD2  CG   ND1     0.00   0.0  0
 HHI  CONST_04  CD2   NE2  CE1  ND1     0.00   0.0  0
 HHI  CONST_05  CE1   ND1  CG   CD2     0.00   0.0  0
 HHI  CONST_06  CE1   ND1  CG   CB    180.00   0.0  0
 HHI  CONST_07  NE2   CD2  CG   CB    180.00   0.0  0
 HHI  CONST_08  HE1   CE1  ND1  CG    180.00   0.0  0
 HHI  CONST_09  HD2   CD2  CG   ND1   180.00   0.0  0
 HHI  CONST_10  HND1  ND1  CG   CD2   180.00   0.0  0
 HHI  Var_01    ND1   CG   CB   CA     81.46  30.0  2
 HHI  Var_02    CG    CB   CA   C    -171.48  30.0  2
 HHI  Var_03    O     C    CA   N     178.02  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
 HHI  plan-1  CB    0.020
 HHI  plan-1  CG    0.020
 HHI  plan-1  ND1   0.020
 HHI  plan-1  CD2   0.020
 HHI  plan-1  CE1   0.020
 HHI  plan-1  NE2   0.020
 HHI  plan-1  HD2   0.020
 HHI  plan-1  HE1   0.020
 HHI  plan-1  HND1  0.020
 HHI  plan-2  C     0.020
 HHI  plan-2  O     0.020
 HHI  plan-2  CA    0.020
 HHI  plan-2  OXT   0.020
 HHI  plan-3  C     0.020
 HHI  plan-3  N     0.020
 HHI  plan-3  CA    0.020
 HHI  plan-3  CB    0.020
 HHI  plan-3  HN    0.020

