# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:57:24 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N\C(=C/c1c[nH]c2ccccc12)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
 TRY  TRY  '(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid'  L-peptide  24  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TRY
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
 TRY  CD2   C  CR56   0   0.021   1.5507  -0.2399  -0.0047
 TRY  CE3   C  CR16   0  -0.369   1.9633  -1.5704   0.1211
 TRY  CZ3   C  CR16   0  -0.269   3.3151  -1.8543   0.1548
 TRY  CH2   C  CR16   0  -0.285   4.2710  -0.8280   0.0693
 TRY  CZ2   C  CR16   0  -0.305   3.8937   0.4955  -0.0525
 TRY  CE2   C  CR56   0   0.357   2.5277   0.7745  -0.0899
 TRY  NE1   N  NR15   0  -0.687   1.8681   1.9599  -0.2101
 TRY  CD1   C  CR15   0  -0.113   0.5185   1.7382  -0.2057
 TRY  CG    C  CR5    0   0.041   0.2566   0.3911  -0.0785
 TRY  CB    C  C1     0  -0.430  -1.0011  -0.3255  -0.0548
 TRY  CA2   C  C      0   0.059  -2.2390   0.1911   0.0862
 TRY  N2    N  NH2    0  -0.842  -2.5059   1.5368   0.2472
 TRY  C2    C  C      0   0.400  -3.4712  -0.7136   0.0483
 TRY  O2    O  O      0  -0.587  -3.2971  -1.9205  -0.1973
 TRY  OXT   O  OC    -1  -0.609  -4.5605  -0.1467   0.2769
 TRY  HE3   H  HCR6   0   0.241   1.2351  -2.3698   0.1903
 TRY  HZ3   H  HCR6   0   0.244   3.6460  -2.8806   0.2503
 TRY  HH2   H  HCR6   0   0.247   5.3237  -1.0782   0.0994
 TRY  HZ2   H  HCR6   0   0.258   4.6317   1.2849  -0.1171
 TRY  HE1   H  HNR5   0   0.407   2.2971   2.8658  -0.2946
 TRY  HD1   H  HCR5   0   0.276  -0.1533   2.5702  -0.3364
 TRY  HB2   H  H      0   0.221  -0.9391  -1.4004  -0.1639
 TRY  H21N  H  HNH2   0   0.361  -1.8378   2.0534   0.8009
 TRY  H22N  H  HNH2   0   0.363  -3.4524   1.6912   0.5617

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
 TRY  CD2  CE3   aromatic  1.399  0.020  1.399
 TRY  CD2  CE2   aromatic  1.411  0.020  1.411
 TRY  CD2  CG    aromatic  1.442  0.020  1.442
 TRY  CE3  CZ3   aromatic  1.382  0.020  1.382
 TRY  CZ3  CH2   aromatic  1.405  0.020  1.405
 TRY  CH2  CZ2   aromatic  1.382  0.020  1.382
 TRY  CZ2  CE2   aromatic  1.395  0.020  1.395
 TRY  CE2  NE1   aromatic  1.362  0.020  1.362
 TRY  NE1  CD1   aromatic  1.368  0.020  1.368
 TRY  CD1  CG    aromatic  1.378  0.020  1.378
 TRY  CG   CB    single    1.448  0.020  1.448
 TRY  CB   CA2   double    1.349  0.020  1.349
 TRY  CA2  N2    single    1.381  0.020  1.381
 TRY  CA2  C2    single    1.529  0.020  1.529
 TRY  C2   O2    deloc     1.244  0.020  1.244
 TRY  C2   OXT   deloc     1.249  0.020  1.249
 TRY  CE3  HE3   single    0.930  0.020  1.080
 TRY  CZ3  HZ3   single    0.930  0.020  1.080
 TRY  CH2  HH2   single    0.930  0.020  1.080
 TRY  CZ2  HZ2   single    0.930  0.020  1.080
 TRY  NE1  HE1   single    0.860  0.020  1.020
 TRY  CD1  HD1   single    0.930  0.020  1.080
 TRY  CB   HB2   single    0.930  0.020  1.080
 TRY  N2   H21N  single    0.890  0.020  1.040
 TRY  N2   H22N  single    0.890  0.020  1.040

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
 TRY  CG    CD2  CE2   107.69  3.000
 TRY  CG    CD2  CE3   133.29  3.000
 TRY  CE2   CD2  CE3   119.02  3.000
 TRY  HE3   CE3  CZ3   120.29  3.000
 TRY  HE3   CE3  CD2   120.62  3.000
 TRY  CZ3   CE3  CD2   119.09  3.000
 TRY  HZ3   CZ3  CH2   119.33  3.000
 TRY  HZ3   CZ3  CE3   119.74  3.000
 TRY  CH2   CZ3  CE3   120.93  3.000
 TRY  HH2   CH2  CZ2   119.30  3.000
 TRY  HH2   CH2  CZ3   119.42  3.000
 TRY  CZ2   CH2  CZ3   121.29  3.000
 TRY  HZ2   CZ2  CE2   121.35  3.000
 TRY  HZ2   CZ2  CH2   121.17  3.000
 TRY  CE2   CZ2  CH2   117.48  3.000
 TRY  NE1   CE2  CZ2   130.61  3.000
 TRY  NE1   CE2  CD2   107.20  3.000
 TRY  CZ2   CE2  CD2   122.19  3.000
 TRY  HE1   NE1  CD1   124.55  3.000
 TRY  HE1   NE1  CE2   125.79  3.000
 TRY  CD1   NE1  CE2   109.67  3.000
 TRY  HD1   CD1  CG    130.36  3.000
 TRY  HD1   CD1  NE1   119.32  3.000
 TRY  CG    CD1  NE1   110.26  3.000
 TRY  CB    CG   CD1   130.57  3.000
 TRY  CB    CG   CD2   124.22  3.000
 TRY  CD1   CG   CD2   105.19  3.000
 TRY  HB2   CB   CA2   116.33  3.000
 TRY  HB2   CB   CG    116.12  3.000
 TRY  CA2   CB   CG    127.55  3.000
 TRY  C2    CA2  N2    115.07  3.000
 TRY  C2    CA2  CB    120.69  3.000
 TRY  N2    CA2  CB    124.24  3.000
 TRY  H22N  N2   H21N  111.79  3.000
 TRY  H22N  N2   CA2   111.50  3.000
 TRY  H21N  N2   CA2   115.76  3.000
 TRY  OXT   C2   O2    126.77  3.000
 TRY  OXT   C2   CA2   115.45  3.000
 TRY  O2    C2   CA2   117.79  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
 TRY  CONST_01  CH2   CZ3  CE3  CD2    0.00   0.0  0
 TRY  CONST_02  CH2   CZ2  CE2  CD2    0.00   0.0  0
 TRY  CONST_03  CD1   NE1  CE2  CD2    0.00   0.0  0
 TRY  CONST_04  NE1   CD1  CG   CD2    0.00   0.0  0
 TRY  CONST_05  CZ2   CE2  CD2  CE3    0.00   0.0  0
 TRY  CONST_06  NE1   CE2  CD2  CE3  180.00   0.0  0
 TRY  CONST_07  CD1   CG   CD2  CE3  180.00   0.0  0
 TRY  CONST_08  CZ2   CH2  CZ3  CE3    0.00   0.0  0
 TRY  CONST_09  CE2   CD2  CE3  CZ3    0.00   0.0  0
 TRY  CONST_10  CG    CD2  CE3  CZ3  180.00   0.0  0
 TRY  CONST_11  CE2   CZ2  CH2  CZ3    0.00   0.0  0
 TRY  CONST_12  NE1   CE2  CZ2  CH2  180.00   0.0  0
 TRY  CONST_13  CG    CD2  CE2  CZ2  180.00   0.0  0
 TRY  CONST_14  CD1   NE1  CE2  CZ2  180.00   0.0  0
 TRY  CONST_15  CD1   CG   CD2  CE2    0.00   0.0  0
 TRY  CONST_16  CG    CD1  NE1  CE2    0.00   0.0  0
 TRY  CONST_17  CG    CD2  CE2  NE1    0.00   0.0  0
 TRY  CONST_18  CB    CG   CD2  CE3    0.00   0.0  0
 TRY  CONST_19  CB    CG   CD2  CE2  180.00   0.0  0
 TRY  CONST_20  CB    CG   CD1  NE1  180.00   0.0  0
 TRY  CONST_21  HZ3   CZ3  CE3  CD2  180.00   0.0  0
 TRY  CONST_22  HZ2   CZ2  CE2  CD2  180.00   0.0  0
 TRY  CONST_23  HE1   NE1  CE2  CD2  180.00   0.0  0
 TRY  CONST_24  HD1   CD1  CG   CD2  180.00   0.0  0
 TRY  CONST_25  HH2   CH2  CZ3  CE3  180.00   0.0  0
 TRY  CONST_26  HE3   CE3  CZ3  CH2  180.00   0.0  0
 TRY  Var_01    CA2   CB   CG   CD2  168.96  30.0  2
 TRY  Var_02    N2    CA2  CB   CG    -0.59   0.0  2
 TRY  Var_03    O2    C2   CA2  CB    -4.31  30.0  2
 TRY  Var_04    H21N  N2   CA2  CB   -36.52  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
 TRY  plan-1  CD2  0.020
 TRY  plan-1  CE3  0.020
 TRY  plan-1  CZ3  0.020
 TRY  plan-1  CH2  0.020
 TRY  plan-1  CZ2  0.020
 TRY  plan-1  CE2  0.020
 TRY  plan-1  NE1  0.020
 TRY  plan-1  CD1  0.020
 TRY  plan-1  CG   0.020
 TRY  plan-1  CB   0.020
 TRY  plan-1  HE3  0.020
 TRY  plan-1  HZ3  0.020
 TRY  plan-1  HH2  0.020
 TRY  plan-1  HZ2  0.020
 TRY  plan-1  HE1  0.020
 TRY  plan-1  HD1  0.020
 TRY  plan-2  CA2  0.020
 TRY  plan-2  C2   0.020
 TRY  plan-2  O2   0.020
 TRY  plan-2  OXT  0.020
 TRY  plan-3  CG   0.020
 TRY  plan-3  CB   0.020
 TRY  plan-3  CA2  0.020
 TRY  plan-3  N2   0.020
 TRY  plan-3  C2   0.020
 TRY  plan-3  HB2  0.020

