# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 21:02:12 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CO)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
 TPL  TPL  (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol  L-peptide  28  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TPL
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
 TPL  N    N  NH2   0  -0.781   0.8079   1.1132   2.4454
 TPL  CA   C  CH1   0  -0.128  -0.1918   0.0827   2.2249
 TPL  CB1  C  CH2   0  -0.548   0.3006  -1.0957   1.3627
 TPL  CG   C  CR5   0   0.019   0.7409  -0.6719   0.0030
 TPL  CD1  C  CR15  0  -0.092   2.0229  -0.5277  -0.4484
 TPL  CD2  C  CR56  0   0.031  -0.1055  -0.2772  -1.0856
 TPL  CE3  C  CR16  0  -0.375  -1.4931  -0.2026  -1.2554
 TPL  CE2  C  CR56  0   0.352   0.7371   0.0838  -2.1613
 TPL  NE1  N  NR15  0  -0.687   2.0237  -0.0791  -1.7407
 TPL  CZ3  C  CR16  0  -0.269  -1.9982   0.2193  -2.4701
 TPL  CZ2  C  CR16  0  -0.306   0.2318   0.5101  -3.3890
 TPL  CH2  C  CR16  0  -0.285  -1.1416   0.5727  -3.5263
 TPL  C    C  CH2   0  -0.133  -0.7039  -0.4491   3.5522
 TPL  OXT  O  OH1   0  -0.669  -1.2963   0.5913   4.2930
 TPL  H    H  HNH2  0   0.344   1.1389   1.4535   1.5501
 TPL  H2   H  HNH2  0   0.330   1.6195   0.7026   2.8962
 TPL  HA   H  HCH1  0   0.226  -1.0342   0.5512   1.7021
 TPL  HB1  H  HCH2  0   0.237   1.1280  -1.5926   1.8801
 TPL  HB2  H  HCH2  0   0.229  -0.4989  -1.8392   1.2754
 TPL  HD1  H  HCR5  0   0.279   2.9524  -0.7229   0.0635
 TPL  HE3  H  HCR6  0   0.238  -2.1644  -0.4706  -0.4480
 TPL  HE1  H  HNR5  0   0.407   2.8479   0.0949  -2.2903
 TPL  HZ3  H  HCR6  0   0.245  -3.0692   0.2816  -2.6145
 TPL  HZ2  H  HCR6  0   0.257   0.8892   0.7824  -4.2052
 TPL  HH2  H  HCR6  0   0.248  -1.5660   0.9018  -4.4660
 TPL  HC1  H  HCH2  0   0.196  -1.4220  -1.2547   3.3504
 TPL  HC2  H  HCH2  0   0.183   0.1355  -0.9065   4.0979
 TPL  HXT  H  HOH1  0   0.451  -1.6494   0.2142   5.1035

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
 TPL  N    CA   single    1.458  0.019  1.458
 TPL  N    H    single    0.860  0.020  0.860
 TPL  N    H2   single    0.890  0.020  1.040
 TPL  CA   CB1  single    1.541  0.020  1.541
 TPL  CA   C    single    1.525  0.021  1.525
 TPL  CA   HA   single    0.970  0.020  0.970
 TPL  CB1  CG   single    1.491  0.020  1.491
 TPL  CB1  HB1  single    0.970  0.020  1.090
 TPL  CB1  HB2  single    0.970  0.020  1.090
 TPL  CG   CD1  aromatic  1.367  0.020  1.367
 TPL  CG   CD2  aromatic  1.434  0.020  1.434
 TPL  CD1  NE1  aromatic  1.368  0.020  1.368
 TPL  CD1  HD1  single    0.930  0.020  1.080
 TPL  CD2  CE3  aromatic  1.400  0.020  1.400
 TPL  CD2  CE2  aromatic  1.413  0.020  1.413
 TPL  CE3  CZ3  aromatic  1.382  0.020  1.382
 TPL  CE3  HE3  single    0.930  0.020  1.080
 TPL  CE2  NE1  aromatic  1.363  0.020  1.363
 TPL  CE2  CZ2  aromatic  1.394  0.020  1.394
 TPL  NE1  HE1  single    0.860  0.020  1.020
 TPL  CZ3  CH2  aromatic  1.405  0.020  1.405
 TPL  CZ3  HZ3  single    0.930  0.020  1.080
 TPL  CZ2  CH2  aromatic  1.382  0.020  1.382
 TPL  CZ2  HZ2  single    0.930  0.020  1.080
 TPL  CH2  HH2  single    0.930  0.020  1.080
 TPL  C    OXT  single    1.408  0.020  1.408
 TPL  C    HC1  single    0.970  0.020  1.090
 TPL  C    HC2  single    0.970  0.020  1.090
 TPL  OXT  HXT  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
 TPL  H2   N    H    105.48  3.000
 TPL  H2   N    CA   109.31  3.000
 TPL  H    N    CA   114.00  3.000
 TPL  HA   CA   C    109.00  3.000
 TPL  HA   CA   CB1  107.78  3.000
 TPL  C    CA   CB1  109.21  3.000
 TPL  HA   CA   N    110.00  3.000
 TPL  C    CA   N    111.00  2.800
 TPL  CB1  CA   N    114.05  3.000
 TPL  HB2  CB1  HB1  106.33  3.000
 TPL  HB2  CB1  CG   109.63  3.000
 TPL  HB1  CB1  CG   109.68  3.000
 TPL  HB2  CB1  CA   109.30  3.000
 TPL  HB1  CB1  CA   108.91  3.000
 TPL  CG   CB1  CA   112.79  3.000
 TPL  CD2  CG   CD1  105.89  3.000
 TPL  CD2  CG   CB1  126.60  3.000
 TPL  CD1  CG   CB1  127.47  3.000
 TPL  HD1  CD1  NE1  120.46  3.000
 TPL  HD1  CD1  CG   129.22  3.000
 TPL  NE1  CD1  CG   110.32  3.000
 TPL  CE2  CD2  CE3  119.02  3.000
 TPL  CE2  CD2  CG   107.23  3.000
 TPL  CE3  CD2  CG   133.76  3.000
 TPL  HE3  CE3  CZ3  120.27  3.000
 TPL  HE3  CE3  CD2  120.70  3.000
 TPL  CZ3  CE3  CD2  119.03  3.000
 TPL  CZ2  CE2  NE1  130.55  3.000
 TPL  CZ2  CE2  CD2  122.15  3.000
 TPL  NE1  CE2  CD2  107.30  3.000
 TPL  HE1  NE1  CE2  125.74  3.000
 TPL  HE1  NE1  CD1  124.99  3.000
 TPL  CE2  NE1  CD1  109.27  3.000
 TPL  HZ3  CZ3  CH2  119.24  3.000
 TPL  HZ3  CZ3  CE3  119.77  3.000
 TPL  CH2  CZ3  CE3  120.99  3.000
 TPL  HZ2  CZ2  CH2  121.14  3.000
 TPL  HZ2  CZ2  CE2  121.36  3.000
 TPL  CH2  CZ2  CE2  117.49  3.000
 TPL  HH2  CH2  CZ2  119.33  3.000
 TPL  HH2  CH2  CZ3  119.35  3.000
 TPL  CZ2  CH2  CZ3  121.32  3.000
 TPL  HC2  C    HC1  106.56  3.000
 TPL  HC2  C    OXT  111.54  3.000
 TPL  HC1  C    OXT  111.34  3.000
 TPL  HC2  C    CA   108.76  3.000
 TPL  HC1  C    CA   108.47  3.000
 TPL  OXT  C    CA   110.06  3.000
 TPL  HXT  OXT  C    107.96  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
 TPL  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 TPL  CONST_02  CZ3  CE3  CD2  CG   180.00   0.0  0
 TPL  CONST_03  NE1  CE2  CD2  CG     0.00   0.0  0
 TPL  CONST_04  CZ2  CE2  CD2  CG   180.00   0.0  0
 TPL  CONST_05  CE3  CD2  CG   CD1  180.00   0.0  0
 TPL  CONST_06  CE2  CD2  CG   CD1    0.00   0.0  0
 TPL  CONST_07  CD2  CE2  NE1  CD1    0.00   0.0  0
 TPL  CONST_08  CZ2  CE2  NE1  CD1  180.00   0.0  0
 TPL  CONST_09  NE1  CD1  CG   CD2    0.00   0.0  0
 TPL  CONST_10  CH2  CZ3  CE3  CD2    0.00   0.0  0
 TPL  CONST_11  CH2  CZ2  CE2  CD2    0.00   0.0  0
 TPL  CONST_12  NE1  CE2  CD2  CE3  180.00   0.0  0
 TPL  CONST_13  CZ2  CE2  CD2  CE3    0.00   0.0  0
 TPL  CONST_14  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 TPL  CONST_15  CZ3  CE3  CD2  CE2    0.00   0.0  0
 TPL  CONST_16  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 TPL  CONST_17  CH2  CZ2  CE2  NE1  180.00   0.0  0
 TPL  CONST_18  NE1  CD1  CG   CB1  180.00   0.0  0
 TPL  CONST_19  CE3  CD2  CG   CB1    0.00   0.0  0
 TPL  CONST_20  CE2  CD2  CG   CB1  180.00   0.0  0
 TPL  CONST_21  HE1  NE1  CD1  CG   180.00   0.0  0
 TPL  CONST_22  HE3  CE3  CD2  CG     0.00   0.0  0
 TPL  CONST_23  HD1  CD1  CG   CD2  180.00   0.0  0
 TPL  CONST_24  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 TPL  CONST_25  HZ2  CZ2  CE2  CD2  180.00   0.0  0
 TPL  CONST_26  HH2  CH2  CZ3  CE3  180.00   0.0  0
 TPL  Var_01    CD1  CG   CB1  CA   103.29  30.0  2

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
 TPL  chir_01  CA  N  CB1  C  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
 TPL  plan-1  CB1  0.020
 TPL  plan-1  CG   0.020
 TPL  plan-1  CD1  0.020
 TPL  plan-1  CD2  0.020
 TPL  plan-1  CE3  0.020
 TPL  plan-1  CE2  0.020
 TPL  plan-1  NE1  0.020
 TPL  plan-1  CZ3  0.020
 TPL  plan-1  CZ2  0.020
 TPL  plan-1  CH2  0.020
 TPL  plan-1  HD1  0.020
 TPL  plan-1  HE3  0.020
 TPL  plan-1  HE1  0.020
 TPL  plan-1  HZ3  0.020
 TPL  plan-1  HZ2  0.020
 TPL  plan-1  HH2  0.020

