# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:06:37 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: N-(2-aminoethyl)-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCN[C@@H](Cc1c[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
 TIG  TIG  N-(2-aminoethyl)-L-tryptophan  peptide  34  18  .  2016-04-26  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TIG
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
 TIG  C     C  C      0   0.403  -4.5231  -35.9348  26.1789
 TIG  N     N  NH1    0  -0.595  -2.7573  -34.6484  27.4161
 TIG  O     O  O      0  -0.603  -5.6447  -36.4071  26.4453
 TIG  C1    C  CH2    0  -0.272  -2.5795  -35.5789  28.5156
 TIG  N1    N  NH2    0  -0.797  -0.9479  -34.1267  29.6153
 TIG  C2    C  CH2    0  -0.297  -1.1774  -35.4625  29.0877
 TIG  CA    C  CH1    0  -0.163  -4.1104  -34.6165  26.8810
 TIG  CB    C  CH2    0  -0.533  -4.2068  -33.4292  25.9107
 TIG  CG    C  CR5    0   0.014  -5.5685  -33.1949  25.3428
 TIG  CD1   C  CR15   0  -0.092  -6.5798  -32.4734  25.9127
 TIG  CD2   C  CR56   0   0.021  -6.0899  -33.6821  24.0995
 TIG  NE1   N  NR15   0  -0.687  -7.6866  -32.4859  25.1074
 TIG  CE2   C  CR56   0   0.349  -7.4178  -33.2120  23.9861
 TIG  CE3   C  CR16   0  -0.361  -5.5560  -34.4607  23.0657
 TIG  CH2   C  CR16   0  -0.283  -7.6590  -34.2655  21.8725
 TIG  CZ2   C  CR16   0  -0.307  -8.2148  -33.4974  22.8774
 TIG  CZ3   C  CR16   0  -0.270  -6.3405  -34.7439  21.9649
 TIG  OXT   O  OC    -1  -0.615  -3.6778  -36.4075  25.3865
 TIG  H1    H  HCH2   0   0.209  -3.3051  -35.3336  29.2970
 TIG  HN1   H  HNH2   0   0.340   0.0246  -34.0234  29.8748
 TIG  HN1A  H  HNH2   0   0.332  -1.1147  -33.4622  28.8700
 TIG  H2    H  HCH2   0   0.215  -1.0686  -36.1899  29.8965
 TIG  H2A   H  HCH2   0   0.186  -0.4575  -35.7592  28.3092
 TIG  HA    H  HCH1   0   0.198  -4.7950  -34.4232  27.7137
 TIG  HB    H  HCH2   0   0.230  -3.8714  -32.5370  26.4459
 TIG  HBA   H  HCH2   0   0.222  -3.4909  -33.5842  25.0974
 TIG  HD1   H  HCR5   0   0.273  -6.5923  -31.9362  26.8489
 TIG  HE3   H  HCR6   0   0.232  -4.5476  -34.8480  23.1395
 TIG  HH2   H  HCR6   0   0.243  -8.2508  -34.5042  20.9981
 TIG  HZ2   H  HCR6   0   0.252  -9.2306  -33.1293  22.8047
 TIG  HZ3   H  HCR6   0   0.239  -5.9395  -35.3464  21.1598
 TIG  HNE1  H  HNR5   0   0.403  -8.5527  -32.0150  25.3081
 TIG  H15   H  HNH1   0   0.323  -2.1420  -34.9344  26.6604
 TIG  H16   H  HCH2   0   0.191  -2.7599  -36.6278  28.2355

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
 TIG  C    O     deloc     1.231  0.020  1.231
 TIG  C    OXT   deloc     1.251  0.020  1.251
 TIG  N    CA    single    1.458  0.019  1.458
 TIG  N    C1    single    1.451  0.020  1.451
 TIG  C1   C2    single    1.519  0.020  1.519
 TIG  C1   H1    single    0.970  0.020  1.090
 TIG  N1   C2    single    1.454  0.020  1.454
 TIG  N1   HN1   single    0.890  0.020  1.040
 TIG  N1   HN1A  single    0.890  0.020  1.040
 TIG  C2   H2    single    0.970  0.020  1.090
 TIG  C2   H2A   single    0.970  0.020  1.090
 TIG  CA   C     single    1.525  0.021  1.525
 TIG  CA   HA    single    0.970  0.020  0.970
 TIG  CB   CA    single    1.521  0.033  1.521
 TIG  CB   HB    single    0.970  0.020  1.090
 TIG  CB   HBA   single    0.970  0.020  1.090
 TIG  CG   CB    single    1.494  0.020  1.494
 TIG  CG   CD1   aromatic  1.367  0.020  1.367
 TIG  CD1  HD1   single    0.930  0.020  1.080
 TIG  CD2  CG    aromatic  1.434  0.020  1.434
 TIG  NE1  CD1   aromatic  1.369  0.020  1.369
 TIG  NE1  HNE1  single    0.860  0.020  1.020
 TIG  CE2  CD2   aromatic  1.413  0.020  1.413
 TIG  CE2  NE1   aromatic  1.363  0.020  1.363
 TIG  CE3  CD2   aromatic  1.400  0.020  1.400
 TIG  CE3  HE3   single    0.930  0.020  1.080
 TIG  CH2  CZ3   aromatic  1.406  0.020  1.406
 TIG  CH2  CZ2   aromatic  1.382  0.020  1.382
 TIG  CH2  HH2   single    0.930  0.020  1.080
 TIG  CZ2  CE2   aromatic  1.395  0.020  1.395
 TIG  CZ2  HZ2   single    0.930  0.020  1.080
 TIG  CZ3  CE3   aromatic  1.381  0.020  1.381
 TIG  CZ3  HZ3   single    0.930  0.020  1.080
 TIG  N    H15   single    0.890  0.020  1.040
 TIG  C1   H16   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
 TIG  OXT   C    CA   120.80  1.700
 TIG  CA    C    O    120.80  1.700
 TIG  OXT   C    O    126.90  3.000
 TIG  H15   N    CA   107.21  3.000
 TIG  H15   N    C1   107.99  3.000
 TIG  CA    N    C1   113.99  3.000
 TIG  H16   C1   H1   106.66  3.000
 TIG  H16   C1   C2   108.68  3.000
 TIG  H1    C1   C2   109.03  3.000
 TIG  H16   C1   N    113.46  3.000
 TIG  H1    C1   N    108.42  3.000
 TIG  C2    C1   N    110.45  3.000
 TIG  HN1A  N1   HN1  106.26  3.000
 TIG  HN1A  N1   C2   108.05  3.000
 TIG  HN1   N1   C2   109.79  3.000
 TIG  H2A   C2   H2   106.19  3.000
 TIG  H2A   C2   N1   113.63  3.000
 TIG  H2    C2   N1   109.09  3.000
 TIG  H2A   C2   C1   108.45  3.000
 TIG  H2    C2   C1   108.63  3.000
 TIG  N1    C2   C1   110.65  3.000
 TIG  HA    CA   CB   109.00  3.000
 TIG  CB    CA   N    110.40  1.500
 TIG  HA    CA   N    110.00  3.000
 TIG  CB    CA   C    110.50  1.500
 TIG  HA    CA   C    110.00  3.000
 TIG  N     CA   C    111.00  2.800
 TIG  HBA   CB   HB   106.18  3.000
 TIG  HBA   CB   CG   109.63  3.000
 TIG  HB    CB   CG   109.74  3.000
 TIG  CG    CB   CA   114.74  3.000
 TIG  HBA   CB   CA   108.59  3.000
 TIG  HB    CB   CA   107.59  3.000
 TIG  CD2   CG   CD1  105.78  3.000
 TIG  CD2   CG   CB   127.44  3.000
 TIG  CD1   CG   CB   126.78  3.000
 TIG  HD1   CD1  NE1  120.36  3.000
 TIG  NE1   CD1  CG   110.37  3.000
 TIG  HD1   CD1  CG   129.26  3.000
 TIG  CE3   CD2  CE2  118.95  3.000
 TIG  CE3   CD2  CG   133.69  3.000
 TIG  CE2   CD2  CG   107.35  3.000
 TIG  HNE1  NE1  CE2  125.69  3.000
 TIG  CE2   NE1  CD1  109.24  3.000
 TIG  HNE1  NE1  CD1  125.06  3.000
 TIG  CZ2   CE2  NE1  130.57  3.000
 TIG  CZ2   CE2  CD2  122.18  3.000
 TIG  NE1   CE2  CD2  107.25  3.000
 TIG  HE3   CE3  CZ3  120.66  3.000
 TIG  CZ3   CE3  CD2  119.08  3.000
 TIG  HE3   CE3  CD2  120.25  3.000
 TIG  HH2   CH2  CZ3  119.39  3.000
 TIG  HH2   CH2  CZ2  119.35  3.000
 TIG  CZ3   CH2  CZ2  121.25  3.000
 TIG  HZ2   CZ2  CH2  121.17  3.000
 TIG  HZ2   CZ2  CE2  121.32  3.000
 TIG  CH2   CZ2  CE2  117.52  3.000
 TIG  HZ3   CZ3  CH2  119.21  3.000
 TIG  HZ3   CZ3  CE3  119.76  3.000
 TIG  CH2   CZ3  CE3  121.02  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
 TIG  CONST_01  CE2   NE1  CD1  CG      0.00   0.0  0
 TIG  CONST_02  NE1   CE2  CD2  CG      0.00   0.0  0
 TIG  CONST_03  CZ2   CE2  CD2  CG    180.00   0.0  0
 TIG  CONST_04  CZ3   CE3  CD2  CG    180.00   0.0  0
 TIG  CONST_05  CE2   CD2  CG   CD1     0.00   0.0  0
 TIG  CONST_06  CE3   CD2  CG   CD1   180.00   0.0  0
 TIG  CONST_07  CD2   CE2  NE1  CD1     0.00   0.0  0
 TIG  CONST_08  CZ2   CE2  NE1  CD1   180.00   0.0  0
 TIG  CONST_09  NE1   CD1  CG   CD2     0.00   0.0  0
 TIG  CONST_10  CH2   CZ2  CE2  CD2     0.00   0.0  0
 TIG  CONST_11  CH2   CZ3  CE3  CD2     0.00   0.0  0
 TIG  CONST_12  CE3   CD2  CE2  NE1   180.00   0.0  0
 TIG  CONST_13  CH2   CZ2  CE2  NE1   180.00   0.0  0
 TIG  CONST_14  CZ3   CE3  CD2  CE2     0.00   0.0  0
 TIG  CONST_15  CZ3   CH2  CZ2  CE2     0.00   0.0  0
 TIG  CONST_16  CZ2   CE2  CD2  CE3     0.00   0.0  0
 TIG  CONST_17  CZ2   CH2  CZ3  CE3     0.00   0.0  0
 TIG  CONST_18  NE1   CD1  CG   CB    180.00   0.0  0
 TIG  CONST_19  CE2   CD2  CG   CB    180.00   0.0  0
 TIG  CONST_20  CE3   CD2  CG   CB      0.00   0.0  0
 TIG  CONST_21  HNE1  NE1  CD1  CG    180.00   0.0  0
 TIG  CONST_22  HE3   CE3  CD2  CG      0.00   0.0  0
 TIG  CONST_23  HD1   CD1  CG   CD2   180.00   0.0  0
 TIG  CONST_24  HZ2   CZ2  CE2  CD2   180.00   0.0  0
 TIG  CONST_25  HZ3   CZ3  CE3  CD2   180.00   0.0  0
 TIG  CONST_26  HH2   CH2  CZ2  CE2   180.00   0.0  0
 TIG  Var_01    CD1   CG   CB   CA     85.30  30.0  3
 TIG  Var_02    N1    C2   C1   N      61.53  30.0  3
 TIG  Var_03    CA    N    C1   C2   -175.19  30.0  1
 TIG  Var_04    HN1   N1   C2   C1   -172.19  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
 TIG  chir_01  CA  N  C  CB  positiv

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
 TIG  plan-1  CB    0.020
 TIG  plan-1  CG    0.020
 TIG  plan-1  CD1   0.020
 TIG  plan-1  CD2   0.020
 TIG  plan-1  NE1   0.020
 TIG  plan-1  CE2   0.020
 TIG  plan-1  CE3   0.020
 TIG  plan-1  CH2   0.020
 TIG  plan-1  CZ2   0.020
 TIG  plan-1  CZ3   0.020
 TIG  plan-1  HD1   0.020
 TIG  plan-1  HE3   0.020
 TIG  plan-1  HH2   0.020
 TIG  plan-1  HZ2   0.020
 TIG  plan-1  HZ3   0.020
 TIG  plan-1  HNE1  0.020
 TIG  plan-2  C     0.020
 TIG  plan-2  O     0.020
 TIG  plan-2  CA    0.020
 TIG  plan-2  OXT   0.020

