# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:59:43 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (1S)-1-amino-2-(1H-indol-3-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](O)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
 TSC  TSC  (1S)-1-amino-2-(1H-indol-3-yl)ethanol  ligand  25  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TSC
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
 TSC  O1   O  OH1   0  -0.656   2.0829  -1.2809  -0.8899
 TSC  CA   C  CH1   0   0.187   2.7113  -0.1431  -0.3611
 TSC  N    N  NH2   0  -0.809   4.0702  -0.4611   0.0191
 TSC  CB   C  CH2   0  -0.583   1.8434   0.3704   0.7888
 TSC  CG   C  CR5   0   0.027   0.4615   0.7735   0.3931
 TSC  CD1  C  CR15  0  -0.088   0.0431   2.0382   0.0863
 TSC  NE1  N  NR15  0  -0.688  -1.2866   2.0351  -0.2327
 TSC  CE2  C  CR56  0   0.349  -1.7698   0.7643  -0.1290
 TSC  CD2  C  CR56  0   0.029  -0.6935  -0.0656   0.2590
 TSC  CZ2  C  CR16  0  -0.308  -3.0569   0.2676  -0.3340
 TSC  CH2  C  CR16  0  -0.286  -3.2569  -1.0854  -0.1386
 TSC  CZ3  C  CR16  0  -0.273  -2.2016  -1.9289   0.2496
 TSC  CE3  C  CR16  0  -0.361  -0.9274  -1.4335   0.4448
 TSC  HO1  H  HOH1  0   0.442   2.6564  -1.6280  -1.5821
 TSC  HA   H  HCH1  0   0.190   2.7798   0.6536  -1.1159
 TSC  HN1  H  HNH2  0   0.349   4.5930   0.3915   0.1746
 TSC  HN2  H  HNH2  0   0.342   4.0837  -0.9705   0.8965
 TSC  HB1  H  HCH2  0   0.232   1.8057  -0.4013   1.5663
 TSC  HB2  H  HCH2  0   0.244   2.3618   1.2269   1.2276
 TSC  HD1  H  HCR5  0   0.278   0.6052   2.9597   0.0788
 TSC  HE1  H  HNR5  0   0.406  -1.8229   2.8496  -0.4788
 TSC  HZ2  H  HCR6  0   0.255  -3.8709   0.9171  -0.6311
 TSC  HH2  H  HCR6  0   0.246  -4.2447  -1.5028  -0.2873
 TSC  HZ3  H  HCR6  0   0.242  -2.3947  -2.9846   0.3927
 TSC  HE3  H  HCR6  0   0.233  -0.1195  -2.0940   0.7328

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
 TSC  O1   CA   single    1.403  0.020  1.403
 TSC  O1   HO1  single    0.850  0.020  0.980
 TSC  CA   N    single    1.446  0.020  1.446
 TSC  CA   CB   single    1.529  0.020  1.529
 TSC  CA   HA   single    0.970  0.020  1.090
 TSC  N    HN1  single    0.890  0.020  1.040
 TSC  N    HN2  single    0.890  0.020  1.040
 TSC  CB   CG   single    1.493  0.020  1.493
 TSC  CB   HB1  single    0.970  0.020  1.090
 TSC  CB   HB2  single    0.970  0.020  1.090
 TSC  CG   CD1  aromatic  1.367  0.020  1.367
 TSC  CG   CD2  aromatic  1.434  0.020  1.434
 TSC  CD1  NE1  aromatic  1.367  0.020  1.367
 TSC  CD1  HD1  single    0.930  0.020  1.080
 TSC  NE1  CE2  aromatic  1.364  0.020  1.364
 TSC  NE1  HE1  single    0.860  0.020  1.020
 TSC  CE2  CD2  aromatic  1.413  0.020  1.413
 TSC  CE2  CZ2  aromatic  1.395  0.020  1.395
 TSC  CD2  CE3  aromatic  1.400  0.020  1.400
 TSC  CZ2  CH2  aromatic  1.382  0.020  1.382
 TSC  CZ2  HZ2  single    0.930  0.020  1.080
 TSC  CH2  CZ3  aromatic  1.406  0.020  1.406
 TSC  CH2  HH2  single    0.930  0.020  1.080
 TSC  CZ3  CE3  aromatic  1.381  0.020  1.381
 TSC  CZ3  HZ3  single    0.930  0.020  1.080
 TSC  CE3  HE3  single    0.930  0.020  1.080

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
 TSC  HO1  O1   CA   107.23  3.000
 TSC  HA   CA   CB   107.95  3.000
 TSC  HA   CA   N    106.33  3.000
 TSC  CB   CA   N    114.16  3.000
 TSC  HA   CA   O1   110.89  3.000
 TSC  CB   CA   O1   107.55  3.000
 TSC  N    CA   O1   109.97  3.000
 TSC  HN2  N    HN1  106.45  3.000
 TSC  HN2  N    CA   110.50  3.000
 TSC  HN1  N    CA   109.91  3.000
 TSC  HB2  CB   HB1  106.45  3.000
 TSC  HB2  CB   CG   109.50  3.000
 TSC  HB1  CB   CG   110.25  3.000
 TSC  HB2  CB   CA   107.21  3.000
 TSC  HB1  CB   CA   108.45  3.000
 TSC  CG   CB   CA   114.62  3.000
 TSC  CD2  CG   CD1  105.90  3.000
 TSC  CD2  CG   CB   127.76  3.000
 TSC  CD1  CG   CB   126.34  3.000
 TSC  HD1  CD1  NE1  120.44  3.000
 TSC  HD1  CD1  CG   129.20  3.000
 TSC  NE1  CD1  CG   110.35  3.000
 TSC  HE1  NE1  CE2  125.76  3.000
 TSC  HE1  NE1  CD1  125.01  3.000
 TSC  CE2  NE1  CD1  109.21  3.000
 TSC  CZ2  CE2  CD2  122.27  3.000
 TSC  CZ2  CE2  NE1  130.37  3.000
 TSC  CD2  CE2  NE1  107.35  3.000
 TSC  CE3  CD2  CE2  118.87  3.000
 TSC  CE3  CD2  CG   133.93  3.000
 TSC  CE2  CD2  CG   107.19  3.000
 TSC  HZ2  CZ2  CH2  121.15  3.000
 TSC  HZ2  CZ2  CE2  121.36  3.000
 TSC  CH2  CZ2  CE2  117.49  3.000
 TSC  HH2  CH2  CZ3  119.44  3.000
 TSC  HH2  CH2  CZ2  119.36  3.000
 TSC  CZ3  CH2  CZ2  121.20  3.000
 TSC  HZ3  CZ3  CE3  119.71  3.000
 TSC  HZ3  CZ3  CH2  119.19  3.000
 TSC  CE3  CZ3  CH2  121.09  3.000
 TSC  HE3  CE3  CZ3  120.48  3.000
 TSC  HE3  CE3  CD2  120.45  3.000
 TSC  CZ3  CE3  CD2  119.07  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
 TSC  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 TSC  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 TSC  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 TSC  CONST_04  CZ3  CE3  CD2  CG   180.00   0.0  0
 TSC  CONST_05  CE2  CD2  CG   CD1    0.00   0.0  0
 TSC  CONST_06  CE3  CD2  CG   CD1  180.00   0.0  0
 TSC  CONST_07  CD2  CE2  NE1  CD1    0.00   0.0  0
 TSC  CONST_08  CZ2  CE2  NE1  CD1  180.00   0.0  0
 TSC  CONST_09  CD2  CG   CD1  NE1    0.00   0.0  0
 TSC  CONST_10  CE3  CD2  CE2  NE1  180.00   0.0  0
 TSC  CONST_11  CH2  CZ2  CE2  NE1  180.00   0.0  0
 TSC  CONST_12  CZ3  CE3  CD2  CE2    0.00   0.0  0
 TSC  CONST_13  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 TSC  CONST_14  CH2  CZ2  CE2  CD2    0.00   0.0  0
 TSC  CONST_15  CH2  CZ3  CE3  CD2    0.00   0.0  0
 TSC  CONST_16  CE3  CD2  CE2  CZ2    0.00   0.0  0
 TSC  CONST_17  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 TSC  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 TSC  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 TSC  CONST_20  CE3  CD2  CG   CB     0.00   0.0  0
 TSC  CONST_21  HE1  NE1  CD1  CG   180.00   0.0  0
 TSC  CONST_22  HE3  CE3  CD2  CG     0.00   0.0  0
 TSC  CONST_23  HZ2  CZ2  CE2  NE1    0.00   0.0  0
 TSC  CONST_24  HD1  CD1  NE1  CE2  180.00   0.0  0
 TSC  CONST_25  HH2  CH2  CZ2  CE2  180.00   0.0  0
 TSC  CONST_26  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 TSC  Var_01    CD1  CG   CB   CA   -95.38  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
 TSC  chir_01  CA  O1  N  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
 TSC  plan-1  CB   0.020
 TSC  plan-1  CG   0.020
 TSC  plan-1  CD1  0.020
 TSC  plan-1  NE1  0.020
 TSC  plan-1  CE2  0.020
 TSC  plan-1  CD2  0.020
 TSC  plan-1  CZ2  0.020
 TSC  plan-1  CH2  0.020
 TSC  plan-1  CZ3  0.020
 TSC  plan-1  CE3  0.020
 TSC  plan-1  HD1  0.020
 TSC  plan-1  HE1  0.020
 TSC  plan-1  HZ2  0.020
 TSC  plan-1  HH2  0.020
 TSC  plan-1  HZ3  0.020
 TSC  plan-1  HE3  0.020

