# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 04:06:16 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  15  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  OC    -1  -0.599  -3.5355  -0.3449  -0.0011
 2IT  CAJ  C  C      0   0.375  -2.4753   0.3089  -0.0011
 2IT  OAE  O  O      0  -0.580  -2.3470   1.5450   0.0004
 2IT  CAI  C  C      0   0.054  -1.1708  -0.5221  -0.0030
 2IT  NAA  N  N      0  -0.584  -1.2002  -1.7891  -0.0018
 2IT  CAG  C  CH2    0  -0.466   0.1275   0.2280  -0.0073
 2IT  CAF  C  CH2    0  -0.577   1.3726  -0.6375  -0.0083
 2IT  CAH  C  C      0   0.413   2.7054   0.1318  -0.0203
 2IT  OAB  O  OC    -1  -0.635   3.7389  -0.5682   0.0421
 2IT  OAD  O  O      0  -0.611   2.6674   1.3763  -0.0965
 2IT  H3   H  H      0   0.316  -2.1805  -2.0762  -0.0003
 2IT  H6   H  HCH2   0   0.229   0.1310   0.8981  -0.8715
 2IT  H7   H  HCH2   0   0.229   0.1343   0.9024   0.8541
 2IT  H8   H  HCH2   0   0.216   1.3677  -1.3059   0.8584
 2IT  H9   H  HCH2   0   0.219   1.3603  -1.3090  -0.8734

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  1.267  0.020  1.267
 2IT  CAI  CAG  single  1.499  0.020  1.499
 2IT  CAI  CAJ  single  1.547  0.020  1.547
 2IT  CAF  CAG  single  1.516  0.020  1.516
 2IT  CAF  CAH  single  1.539  0.020  1.539
 2IT  OAE  CAJ  deloc   1.243  0.020  1.243
 2IT  CAJ  OAC  deloc   1.246  0.020  1.246
 2IT  CAH  OAD  deloc   1.247  0.020  1.247
 2IT  CAH  OAB  deloc   1.250  0.020  1.250
 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

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  CAI  CAJ  OAE  116.57  3.000
 2IT  OAE  CAJ  OAC  127.59  3.000
 2IT  CAI  CAJ  OAC  115.84  3.000
 2IT  CAG  CAI  NAA  121.35  3.000
 2IT  CAG  CAI  CAJ  117.48  3.000
 2IT  NAA  CAI  CAJ  121.17  3.000
 2IT  H3   NAA  CAI  107.65  3.000
 2IT  H7   CAG  H6   104.15  3.000
 2IT  H7   CAG  CAF  110.32  3.000
 2IT  H6   CAG  CAF  110.28  3.000
 2IT  H7   CAG  CAI  108.15  3.000
 2IT  H6   CAG  CAI  108.15  3.000
 2IT  CAF  CAG  CAI  115.18  3.000
 2IT  H9   CAF  H8   104.54  3.000
 2IT  H9   CAF  CAH  108.07  3.000
 2IT  H8   CAF  CAH  108.38  3.000
 2IT  H9   CAF  CAG  109.95  3.000
 2IT  H8   CAF  CAG  110.14  3.000
 2IT  CAH  CAF  CAG  115.20  3.000
 2IT  OAD  CAH  OAB  125.95  3.000
 2IT  OAB  CAH  CAF  115.83  3.000
 2IT  OAD  CAH  CAF  118.22  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  Var_01  NAA  CAI  CAJ  OAC   -0.14  30.0  2
 2IT  Var_02  CAF  CAG  CAI  CAJ  179.97  30.0  3
 2IT  Var_03  CAH  CAF  CAG  CAI  179.69  30.0  1
 2IT  Var_04  OAD  CAH  CAF  CAG   -3.57  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-2  CAF  0.020
 2IT  plan-2  CAH  0.020
 2IT  plan-2  OAB  0.020
 2IT  plan-2  OAD  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

