# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 18:37:09 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (2Z)-2-imino-3-(1H-indol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=N)Cc1c[nH]c2ccccc12
#
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
 ITR  ITR  '(2Z)-2-imino-3-(1H-indol-3-yl)propanoic acid'  ligand  24  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ITR
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
 ITR  N    N  N      0  -0.551   0.1843  -1.4650   1.6155
 ITR  CA   C  C      0   0.033   0.0429  -0.2730   2.0164
 ITR  CB   C  CH2    0  -0.610  -0.5221   0.8635   1.1878
 ITR  CG   C  CR5    0  -0.016  -0.8638   0.5018  -0.2162
 ITR  CD1  C  CR15   0  -0.074  -2.1118   0.3114  -0.7402
 ITR  NE1  N  NR15   0  -0.684  -2.0253  -0.0184  -2.0631
 ITR  CE2  C  CR56   0   0.350  -0.7133  -0.0548  -2.4341
 ITR  CZ2  C  CR16   0  -0.305  -0.1268  -0.3428  -3.6658
 ITR  CH2  C  CR16   0  -0.285   1.2523  -0.3026  -3.7393
 ITR  CZ3  C  CR16   0  -0.269   2.0351   0.0165  -2.6166
 ITR  CE3  C  CR16   0  -0.371   1.4501   0.2990  -1.3977
 ITR  CD2  C  CR56   0   0.036   0.0544   0.2684  -1.2930
 ITR  C    C  C      0   0.389   0.4567   0.0775   3.4595
 ITR  O    O  O      0  -0.589   0.3354   1.2772   3.7745
 ITR  OXT  O  OC    -1  -0.589   0.8645  -0.8532   4.1706
 ITR  HN   H  H      0   0.330  -0.1319  -1.5521   0.6492
 ITR  HB1  H  HCH2   0   0.266  -1.4067   1.2487   1.7022
 ITR  HB2  H  HCH2   0   0.257   0.1955   1.6887   1.2066
 ITR  HD1  H  HCR5   0   0.281  -3.0736   0.3949  -0.2581
 ITR  HE1  H  HNR5   0   0.408  -2.8110  -0.2042  -2.6632
 ITR  HZ2  H  HCR6   0   0.258  -0.7271  -0.5927  -4.5316
 ITR  HH2  H  HCR6   0   0.248   1.7396  -0.5241  -4.6801
 ITR  HZ3  H  HCR6   0   0.245   3.1131   0.0363  -2.7126
 ITR  HE3  H  HCR6   0   0.241   2.0629   0.5387  -0.5368

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
 ITR  N    CA   double    1.265  0.020  1.265
 ITR  N    HN   single    0.890  0.020  1.040
 ITR  CA   CB   single    1.516  0.020  1.516
 ITR  CA   C    single    1.542  0.020  1.542
 ITR  CB   CG   single    1.490  0.020  1.490
 ITR  CB   HB1  single    0.970  0.020  1.090
 ITR  CB   HB2  single    0.970  0.020  1.090
 ITR  CG   CD1  aromatic  1.367  0.020  1.367
 ITR  CG   CD2  aromatic  1.434  0.020  1.434
 ITR  CD1  NE1  aromatic  1.366  0.020  1.366
 ITR  CD1  HD1  single    0.930  0.020  1.080
 ITR  NE1  CE2  aromatic  1.364  0.020  1.364
 ITR  NE1  HE1  single    0.860  0.020  1.020
 ITR  CE2  CZ2  aromatic  1.394  0.020  1.394
 ITR  CE2  CD2  aromatic  1.413  0.020  1.413
 ITR  CZ2  CH2  aromatic  1.382  0.020  1.382
 ITR  CZ2  HZ2  single    0.930  0.020  1.080
 ITR  CH2  CZ3  aromatic  1.405  0.020  1.405
 ITR  CH2  HH2  single    0.930  0.020  1.080
 ITR  CZ3  CE3  aromatic  1.381  0.020  1.381
 ITR  CZ3  HZ3  single    0.930  0.020  1.080
 ITR  CE3  CD2  aromatic  1.400  0.020  1.400
 ITR  CE3  HE3  single    0.930  0.020  1.080
 ITR  C    O    deloc     1.246  0.020  1.246
 ITR  C    OXT  deloc     1.240  0.020  1.240

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
 ITR  HN   N    CA   110.23  3.000
 ITR  C    CA   CB   116.18  3.000
 ITR  C    CA   N    118.73  3.000
 ITR  CB   CA   N    125.08  3.000
 ITR  HB2  CB   HB1  104.89  3.000
 ITR  HB2  CB   CG   110.48  3.000
 ITR  HB1  CB   CG   110.08  3.000
 ITR  HB2  CB   CA   108.17  3.000
 ITR  HB1  CB   CA   107.97  3.000
 ITR  CG   CB   CA   114.75  3.000
 ITR  CD2  CG   CD1  105.91  3.000
 ITR  CD2  CG   CB   126.89  3.000
 ITR  CD1  CG   CB   127.20  3.000
 ITR  HD1  CD1  NE1  120.52  3.000
 ITR  HD1  CD1  CG   129.18  3.000
 ITR  NE1  CD1  CG   110.31  3.000
 ITR  HE1  NE1  CE2  125.74  3.000
 ITR  HE1  NE1  CD1  124.95  3.000
 ITR  CE2  NE1  CD1  109.32  3.000
 ITR  CD2  CE2  CZ2  122.15  3.000
 ITR  CD2  CE2  NE1  107.28  3.000
 ITR  CZ2  CE2  NE1  130.58  3.000
 ITR  HZ2  CZ2  CH2  121.17  3.000
 ITR  HZ2  CZ2  CE2  121.38  3.000
 ITR  CH2  CZ2  CE2  117.45  3.000
 ITR  HH2  CH2  CZ3  119.35  3.000
 ITR  HH2  CH2  CZ2  119.31  3.000
 ITR  CZ3  CH2  CZ2  121.34  3.000
 ITR  HZ3  CZ3  CE3  119.76  3.000
 ITR  HZ3  CZ3  CH2  119.21  3.000
 ITR  CE3  CZ3  CH2  121.03  3.000
 ITR  HE3  CE3  CD2  120.61  3.000
 ITR  HE3  CE3  CZ3  120.45  3.000
 ITR  CD2  CE3  CZ3  118.94  3.000
 ITR  CE3  CD2  CE2  119.10  3.000
 ITR  CE3  CD2  CG   133.70  3.000
 ITR  CE2  CD2  CG   107.20  3.000
 ITR  OXT  C    O    127.56  3.000
 ITR  OXT  C    CA   117.02  3.000
 ITR  O    C    CA   115.43  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
 ITR  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 ITR  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 ITR  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 ITR  CONST_04  CZ3  CE3  CD2  CG   180.00   0.0  0
 ITR  CONST_05  CE2  CD2  CG   CD1    0.00   0.0  0
 ITR  CONST_06  CE3  CD2  CG   CD1  180.00   0.0  0
 ITR  CONST_07  CZ2  CE2  NE1  CD1  180.00   0.0  0
 ITR  CONST_08  CD2  CE2  NE1  CD1    0.00   0.0  0
 ITR  CONST_09  CD2  CG   CD1  NE1    0.00   0.0  0
 ITR  CONST_10  CH2  CZ2  CE2  NE1  180.00   0.0  0
 ITR  CONST_11  CE3  CD2  CE2  NE1  180.00   0.0  0
 ITR  CONST_12  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 ITR  CONST_13  CZ3  CE3  CD2  CE2    0.00   0.0  0
 ITR  CONST_14  CE3  CD2  CE2  CZ2    0.00   0.0  0
 ITR  CONST_15  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 ITR  CONST_16  CD2  CE2  CZ2  CH2    0.00   0.0  0
 ITR  CONST_17  CD2  CE3  CZ3  CH2    0.00   0.0  0
 ITR  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 ITR  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 ITR  CONST_20  CE3  CD2  CG   CB     0.00   0.0  0
 ITR  CONST_21  HE1  NE1  CD1  CG   180.00   0.0  0
 ITR  CONST_22  HE3  CE3  CD2  CG     0.00   0.0  0
 ITR  CONST_23  HZ2  CZ2  CE2  NE1    0.00   0.0  0
 ITR  CONST_24  HD1  CD1  NE1  CE2  180.00   0.0  0
 ITR  CONST_25  HH2  CH2  CZ2  CE2  180.00   0.0  0
 ITR  CONST_26  HZ3  CZ3  CH2  CZ2  180.00   0.0  0
 ITR  Var_01    CD1  CG   CB   CA   105.42  30.0  2
 ITR  Var_02    CG   CB   CA   N     -2.77  30.0  3
 ITR  Var_03    O    C    CA   N    177.59  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
 ITR  plan-1  CB   0.020
 ITR  plan-1  CG   0.020
 ITR  plan-1  CD1  0.020
 ITR  plan-1  NE1  0.020
 ITR  plan-1  CE2  0.020
 ITR  plan-1  CZ2  0.020
 ITR  plan-1  CH2  0.020
 ITR  plan-1  CZ3  0.020
 ITR  plan-1  CE3  0.020
 ITR  plan-1  CD2  0.020
 ITR  plan-1  HD1  0.020
 ITR  plan-1  HE1  0.020
 ITR  plan-1  HZ2  0.020
 ITR  plan-1  HH2  0.020
 ITR  plan-1  HZ3  0.020
 ITR  plan-1  HE3  0.020
 ITR  plan-2  CA   0.020
 ITR  plan-2  C    0.020
 ITR  plan-2  O    0.020
 ITR  plan-2  OXT  0.020
 ITR  plan-3  N    0.020
 ITR  plan-3  CA   0.020
 ITR  plan-3  CB   0.020
 ITR  plan-3  C    0.020
 ITR  plan-3  HN   0.020

