# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 05:31:01 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(I)c2)/C(=O)N1CC(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
 I1C  I1C  '{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid'  L-peptide  40  24  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I1C
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
 I1C  CB1  C  CH1   0   0.017   2.6948   2.6134   1.3218
 I1C  CB2  C  C1    0  -0.380   0.3968  -2.4575   0.5484
 I1C  CG1  C  CH3   0  -0.674   3.1979   4.0336   1.1266
 I1C  OG1  O  OH1   0  -0.655   1.5369   2.5609   2.1219
 I1C  CG2  C  CR6   0   0.022  -1.0371  -2.3933   0.3619
 I1C  CD1  C  CR16  0  -0.286  -1.7146  -1.2264  -0.0084
 I1C  CD2  C  CR16  0  -0.262  -1.7933  -3.5600   0.5364
 I1C  CE1  C  CR6   0  -0.173  -3.0832  -1.2356  -0.1984
 I1C  CE2  C  CR16  0  -0.321  -3.1579  -3.5684   0.3414
 I1C  CZ   C  CR6   0   0.312  -3.8367  -2.4036  -0.0268
 I1C  OH   O  OH1   0  -0.541  -5.1577  -2.4986  -0.1862
 I1C  C1   C  CR5   0   0.564   2.2432   0.4431   0.1816
 I1C  C2   C  CR5   0   0.549   2.7606  -1.6906   0.6329
 I1C  C3   C  C     0   0.578   5.1351  -0.1953  -1.0847
 I1C  CA1  C  CH1   0  -0.246   2.4440   1.9144  -0.0357
 I1C  CA2  C  CR5   0   0.058   1.3092  -1.4720   0.4503
 I1C  I    I  I     0  -0.055  -4.0184   0.5603  -0.7717
 I1C  N1   N  NH2   0  -0.763   1.3356   2.5422  -0.7178
 I1C  N2   N  N     0  -0.578   1.0935  -0.1310   0.1626
 I1C  N3   N  NR5   0  -0.507   3.2844  -0.4151   0.4821
 I1C  O2   O  O     0  -0.305   3.3968  -2.6970   0.8491
 I1C  O3   O  O     0  -0.545   4.3933  -0.3426  -2.0165
 I1C  H1   H  HCH1  0   0.280   3.4545   2.0520   1.8750
 I1C  H2   H  H     0   0.266   0.7917  -3.4383   0.7928
 I1C  H3   H  HCH3  0   0.203   3.3881   4.5046   2.0911
 I1C  H4   H  HCH3  0   0.235   4.1317   4.0408   0.5632
 I1C  H5   H  HCH3  0   0.257   2.4730   4.6406   0.5828
 I1C  H6   H  HOH1  0   0.442   0.8997   3.1908   1.7673
 I1C  H7   H  HCR6  0   0.342  -1.1529  -0.3140  -0.1476
 I1C  H8   H  HCR6  0   0.254  -1.2981  -4.4797   0.8210
 I1C  H9   H  HCR6  0   0.267  -3.7253  -4.4796   0.4806
 I1C  H12  H  HCH1  0   0.304   3.3382   2.0548  -0.6493
 I1C  H13  H  HCH2  0   0.329   5.2315  -0.9126   0.9330
 I1C  H14  H  HCH2  0   0.272   4.9533   0.8051   0.8030
 I1C  H15  H  HNH2  0   0.372   1.3629   2.3067  -1.7008
 I1C  H16  H  HNH2  0   0.351   0.4598   2.1707  -0.3698
 I1C  O1   O  OH1   0  -0.526   6.4455  -0.0296  -1.1786
 I1C  H10  H  HOH1  0   0.508  -5.5634  -1.6556  -0.4265
 I1C  H11  H  HOH1  0   0.504   6.7146  -0.0460  -2.1088
 I1C  CA3  C  CH2   0  -0.467   4.6865  -0.1579   0.3632

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
 I1C  O3   C3   double    1.200  0.020  1.200
 I1C  O2   C2   double    1.210  0.020  1.210
 I1C  CA3  C3   single    1.516  0.020  1.516
 I1C  CA3  N3   single    1.430  0.020  1.430
 I1C  C2   N3   single    1.387  0.020  1.387
 I1C  C2   CA2  single    1.479  0.020  1.479
 I1C  N3   C1   single    1.382  0.020  1.382
 I1C  N1   CA1  single    1.445  0.020  1.445
 I1C  CA2  CB2  double    1.347  0.020  1.347
 I1C  CA2  N2   single    1.388  0.020  1.388
 I1C  CB2  CG2  single    1.447  0.020  1.447
 I1C  C1   CA1  single    1.501  0.020  1.501
 I1C  C1   N2   double    1.285  0.020  1.285
 I1C  CD2  CG2  aromatic  1.401  0.020  1.401
 I1C  CD2  CE2  aromatic  1.379  0.020  1.379
 I1C  CA1  CB1  single    1.547  0.020  1.547
 I1C  CG2  CD1  aromatic  1.399  0.020  1.399
 I1C  CE2  CZ   aromatic  1.398  0.020  1.398
 I1C  CD1  CE1  aromatic  1.382  0.020  1.382
 I1C  CB1  OG1  single    1.408  0.020  1.408
 I1C  CB1  CG1  single    1.519  0.020  1.519
 I1C  CZ   CE1  aromatic  1.401  0.020  1.401
 I1C  CZ   OH   single    1.334  0.020  1.334
 I1C  CE1  I    single    2.104  0.020  2.104
 I1C  CB1  H1   single    0.970  0.020  1.090
 I1C  CB2  H2   single    0.930  0.020  1.080
 I1C  CG1  H3   single    0.970  0.020  1.090
 I1C  CG1  H4   single    0.970  0.020  1.090
 I1C  CG1  H5   single    0.970  0.020  1.090
 I1C  OG1  H6   single    0.850  0.020  0.980
 I1C  CD1  H7   single    0.930  0.020  1.080
 I1C  CD2  H8   single    0.930  0.020  1.080
 I1C  CE2  H9   single    0.930  0.020  1.080
 I1C  CA1  H12  single    0.970  0.020  1.090
 I1C  CA3  H13  single    0.970  0.020  1.090
 I1C  CA3  H14  single    0.970  0.020  1.090
 I1C  N1   H15  single    0.890  0.020  1.040
 I1C  N1   H16  single    0.890  0.020  1.040
 I1C  C3   O1   single    1.324  0.020  1.324
 I1C  OH   H10  single    0.850  0.020  0.980
 I1C  O1   H11  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
 I1C  H1   CB1  CA1  108.92  3.000
 I1C  H1   CB1  OG1  105.33  3.000
 I1C  CA1  CB1  OG1  110.38  3.000
 I1C  H1   CB1  CG1  108.33  3.000
 I1C  OG1  CB1  CG1  112.34  3.000
 I1C  CA1  CB1  CG1  111.30  3.000
 I1C  H2   CB2  CA2  115.55  3.000
 I1C  H2   CB2  CG2  115.44  3.000
 I1C  CA2  CB2  CG2  129.01  3.000
 I1C  H5   CG1  H4   107.92  3.000
 I1C  H5   CG1  H3   108.45  3.000
 I1C  H4   CG1  H3   107.75  3.000
 I1C  H5   CG1  CB1  111.36  3.000
 I1C  H4   CG1  CB1  110.86  3.000
 I1C  H3   CG1  CB1  110.37  3.000
 I1C  H6   OG1  CB1  108.07  3.000
 I1C  CD2  CG2  CD1  117.78  3.000
 I1C  CD1  CG2  CB2  123.42  3.000
 I1C  CD2  CG2  CB2  118.79  3.000
 I1C  H7   CD1  CE1  120.19  3.000
 I1C  H7   CD1  CG2  119.12  3.000
 I1C  CE1  CD1  CG2  120.69  3.000
 I1C  H8   CD2  CE2  119.00  3.000
 I1C  H8   CD2  CG2  119.56  3.000
 I1C  CE2  CD2  CG2  121.44  3.000
 I1C  I    CE1  CZ   120.40  3.000
 I1C  I    CE1  CD1  118.16  3.000
 I1C  CZ   CE1  CD1  121.44  3.000
 I1C  H9   CE2  CZ   118.74  3.000
 I1C  H9   CE2  CD2  120.39  3.000
 I1C  CZ   CE2  CD2  120.86  3.000
 I1C  OH   CZ   CE2  116.95  3.000
 I1C  OH   CZ   CE1  125.27  3.000
 I1C  CE2  CZ   CE1  117.78  3.000
 I1C  H10  OH   CZ   112.56  3.000
 I1C  N3   C1   N2   113.56  3.000
 I1C  N2   C1   CA1  123.74  3.000
 I1C  N3   C1   CA1  122.64  3.000
 I1C  O2   C2   N3   125.85  3.000
 I1C  N3   C2   CA2  102.78  3.000
 I1C  O2   C2   CA2  131.37  3.000
 I1C  O1   C3   O3   124.89  3.000
 I1C  O1   C3   CA3  110.94  3.000
 I1C  O3   C3   CA3  124.16  3.000
 I1C  H12  CA1  N1   107.86  3.000
 I1C  H12  CA1  C1   108.45  3.000
 I1C  N1   CA1  C1   113.06  3.000
 I1C  H12  CA1  CB1  107.56  3.000
 I1C  C1   CA1  CB1  109.73  3.000
 I1C  N1   CA1  CB1  110.02  3.000
 I1C  N2   CA2  C2   108.71  3.000
 I1C  N2   CA2  CB2  128.08  3.000
 I1C  C2   CA2  CB2  123.21  3.000
 I1C  H16  N1   H15  105.79  3.000
 I1C  H16  N1   CA1  109.98  3.000
 I1C  H15  N1   CA1  109.69  3.000
 I1C  CA2  N2   C1   106.82  3.000
 I1C  CA3  N3   C2   122.99  3.000
 I1C  C2   N3   C1   108.07  3.000
 I1C  CA3  N3   C1   127.49  3.000
 I1C  H11  O1   C3   109.94  3.000
 I1C  H14  CA3  H13  106.11  3.000
 I1C  H14  CA3  N3   111.38  3.000
 I1C  H13  CA3  N3   108.77  3.000
 I1C  H14  CA3  C3   109.52  3.000
 I1C  H13  CA3  C3   109.50  3.000
 I1C  N3   CA3  C3   111.41  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
 I1C  CONST_01  CZ   CE2  CD2  CG2     0.00   0.0  0
 I1C  CONST_02  CZ   CE1  CD1  CG2     0.00   0.0  0
 I1C  CONST_03  CE2  CD2  CG2  CD1     0.00   0.0  0
 I1C  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 I1C  CONST_05  CE1  CD1  CG2  CD2     0.00   0.0  0
 I1C  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 I1C  CONST_07  CA2  C2   N3   C1      0.00   0.0  0
 I1C  CONST_08  C2   CA2  N2   C1      0.00   0.0  0
 I1C  CONST_09  N2   C1   N3   C2      0.00   0.0  0
 I1C  CONST_10  N3   C1   N2   CA2     0.00   0.0  0
 I1C  CONST_11  N3   C2   CA2  N2      0.00   0.0  0
 I1C  CONST_12  CE2  CD2  CG2  CB2   180.00   0.0  0
 I1C  CONST_13  CE1  CD1  CG2  CB2   180.00   0.0  0
 I1C  CONST_14  I    CE1  CD1  CG2   180.00   0.0  0
 I1C  CONST_15  OH   CZ   CE1  CD1   180.00   0.0  0
 I1C  CONST_16  OH   CZ   CE2  CD2   180.00   0.0  0
 I1C  CONST_17  I    CE1  CZ   CE2   180.00   0.0  0
 I1C  CONST_18  O2   C2   N3   C1    180.00   0.0  0
 I1C  CONST_19  CA1  C1   N3   C2    180.00   0.0  0
 I1C  CONST_20  CA2  N2   C1   CA1   180.00   0.0  0
 I1C  CONST_21  CA3  N3   C2   CA2   180.00   0.0  0
 I1C  CONST_22  N2   C1   N3   CA3   180.00   0.0  0
 I1C  CONST_23  H9   CE2  CD2  CG2   180.00   0.0  0
 I1C  CONST_24  H8   CD2  CG2  CD1   180.00   0.0  0
 I1C  CONST_25  H7   CD1  CG2  CD2   180.00   0.0  0
 I1C  CONST_26  CA3  N3   C1   CA1     0.00   0.0  0
 I1C  CONST_27  O2   C2   N3   CA3     0.00   0.0  0
 I1C  CONST_28  H11  O1   C3   CA3   180.00   0.0  0
 I1C  Var_01    C2   CA2  CB2  CG2  -178.27  30.0  2
 I1C  Var_02    CA2  CB2  CG2  CD1     2.01  30.0  3
 I1C  Var_03    C3   CA3  N3   C1    -74.97  30.0  2
 I1C  Var_04    O3   C3   CA3  N3      4.14  30.0  3

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
 I1C  chir_01  CB1  CA1  OG1  CG1  positiv
 I1C  chir_02  CA1  N1   CB1  C1   negativ

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
 I1C  plan-1  CB2  0.020
 I1C  plan-1  C1   0.020
 I1C  plan-1  C2   0.020
 I1C  plan-1  CA1  0.020
 I1C  plan-1  CA2  0.020
 I1C  plan-1  N2   0.020
 I1C  plan-1  N3   0.020
 I1C  plan-1  O2   0.020
 I1C  plan-1  CA3  0.020
 I1C  plan-2  CB2  0.020
 I1C  plan-2  CG2  0.020
 I1C  plan-2  CD1  0.020
 I1C  plan-2  CD2  0.020
 I1C  plan-2  CE1  0.020
 I1C  plan-2  CE2  0.020
 I1C  plan-2  CZ   0.020
 I1C  plan-2  OH   0.020
 I1C  plan-2  I    0.020
 I1C  plan-2  H7   0.020
 I1C  plan-2  H8   0.020
 I1C  plan-2  H9   0.020
 I1C  plan-3  C3   0.020
 I1C  plan-3  O3   0.020
 I1C  plan-3  O1   0.020
 I1C  plan-3  H11  0.020
 I1C  plan-3  CA3  0.020

