# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 20:12:10 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2Z)-2-iminopentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(=N)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
 2IT  2IT  '(2Z)-2-iminopentanedioic acid'  ligand  17  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2IT
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
 2IT  OAC  O  OH1   0  -0.590  -3.4903  -0.3748   0.0190
 2IT  CAJ  C  C     0   0.522  -2.3896   0.3533  -0.0052
 2IT  OAE  O  O     0  -0.411  -2.3652   1.5557  -0.0338
 2IT  CAI  C  C     0   0.106  -1.1310  -0.4950   0.0082
 2IT  NAA  N  N     0  -0.536  -1.1421  -1.7567   0.0376
 2IT  CAG  C  CH2   0  -0.483   0.1473   0.2853  -0.0150
 2IT  CAF  C  CH2   0  -0.579   1.3782  -0.5987  -0.0015
 2IT  CAH  C  C     0   0.556   2.6563   0.1929  -0.0243
 2IT  OAB  O  OH1   0  -0.597   3.7224  -0.6012  -0.0138
 2IT  OAD  O  O     0  -0.444   2.7332   1.3961  -0.0488
 2IT  H1   H  HOH1  0   0.496  -4.2770   0.1914   0.0097
 2IT  H3   H  H     0   0.359  -2.0853  -2.1360   0.0507
 2IT  H6   H  HCH2  0   0.274   0.1465   0.9294  -0.8985
 2IT  H7   H  HCH2  0   0.274   0.1551   0.9667   0.8400
 2IT  H8   H  HCH2  0   0.286   1.3874  -1.2412   0.8828
 2IT  H9   H  HCH2  0   0.286   1.3798  -1.2800  -0.8562
 2IT  H10  H  HOH1  0   0.479   4.5316  -0.0687  -0.0292

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
 2IT  NAA  CAI  double  1.262  0.020  1.262
 2IT  CAI  CAG  single  1.498  0.020  1.498
 2IT  CAI  CAJ  single  1.518  0.020  1.518
 2IT  CAF  CAG  single  1.516  0.020  1.516
 2IT  CAF  CAH  single  1.504  0.020  1.504
 2IT  OAE  CAJ  double  1.203  0.020  1.203
 2IT  CAJ  OAC  single  1.320  0.020  1.320
 2IT  CAH  OAD  double  1.206  0.020  1.206
 2IT  CAH  OAB  single  1.329  0.020  1.329
 2IT  OAC  H1   single  0.850  0.020  0.980
 2IT  NAA  H3   single  0.890  0.020  1.040
 2IT  CAG  H6   single  0.970  0.020  1.090
 2IT  CAG  H7   single  0.970  0.020  1.090
 2IT  CAF  H8   single  0.970  0.020  1.090
 2IT  CAF  H9   single  0.970  0.020  1.090
 2IT  OAB  H10  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
 2IT  H1   OAC  CAJ  110.75  3.000
 2IT  CAI  CAJ  OAE  122.82  3.000
 2IT  OAE  CAJ  OAC  124.66  3.000
 2IT  CAI  CAJ  OAC  112.52  3.000
 2IT  CAG  CAI  NAA  121.91  3.000
 2IT  CAG  CAI  CAJ  114.61  3.000
 2IT  NAA  CAI  CAJ  123.48  3.000
 2IT  H3   NAA  CAI  112.42  3.000
 2IT  H7   CAG  H6   105.36  3.000
 2IT  H7   CAG  CAF  110.53  3.000
 2IT  H6   CAG  CAF  110.57  3.000
 2IT  H7   CAG  CAI  108.59  3.000
 2IT  H6   CAG  CAI  108.59  3.000
 2IT  CAF  CAG  CAI  112.90  3.000
 2IT  H9   CAF  H8   105.44  3.000
 2IT  H9   CAF  CAH  108.37  3.000
 2IT  H8   CAF  CAH  108.33  3.000
 2IT  H9   CAF  CAG  110.97  3.000
 2IT  H8   CAF  CAG  110.91  3.000
 2IT  CAH  CAF  CAG  112.53  3.000
 2IT  OAD  CAH  OAB  123.03  3.000
 2IT  OAB  CAH  CAF  111.53  3.000
 2IT  OAD  CAH  CAF  125.44  3.000
 2IT  H10  OAB  CAH  109.96  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
 2IT  CONST_01  H1   OAC  CAJ  OAE     0.00   0.0  0
 2IT  CONST_02  H10  OAB  CAH  CAF   180.00   0.0  0
 2IT  Var_01    NAA  CAI  CAJ  OAC     0.08  30.0  2
 2IT  Var_02    CAF  CAG  CAI  CAJ  -179.96  30.0  3
 2IT  Var_03    CAH  CAF  CAG  CAI  -179.97  30.0  1
 2IT  Var_04    OAD  CAH  CAF  CAG     0.09  30.0  3

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
 2IT  plan-1  OAC  0.020
 2IT  plan-1  CAJ  0.020
 2IT  plan-1  OAE  0.020
 2IT  plan-1  CAI  0.020
 2IT  plan-1  H1   0.020
 2IT  plan-2  CAF  0.020
 2IT  plan-2  CAH  0.020
 2IT  plan-2  OAB  0.020
 2IT  plan-2  OAD  0.020
 2IT  plan-2  H10  0.020
 2IT  plan-3  CAJ  0.020
 2IT  plan-3  CAI  0.020
 2IT  plan-3  NAA  0.020
 2IT  plan-3  CAG  0.020
 2IT  plan-3  H3   0.020

