# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:55:43 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-(1H-indol-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=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
 TSR  TSR  2-(1H-indol-3-yl)acetamide  ligand  23  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 PERFECT
;

data_comp_TSR
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
 TSR  O1   O  O     0  -0.483   2.4068   0.1821   1.4458
 TSR  CA   C  C     0   0.521   2.6319   0.3821   0.2628
 TSR  N    N  NH2   0  -0.805   3.5056   1.3028  -0.1726
 TSR  CB   C  CH2   0  -0.715   1.9552  -0.4207  -0.8388
 TSR  CG   C  CR5   0   0.039   0.5758  -0.8463  -0.4803
 TSR  CD1  C  CR15  0  -0.085   0.1256  -2.1190  -0.2790
 TSR  NE1  N  NR15  0  -0.688  -1.2070  -2.1041   0.0250
 TSR  CE2  C  CR56  0   0.350  -1.6541  -0.8153   0.0277
 TSR  CD2  C  CR56  0   0.047  -0.5539   0.0121  -0.2887
 TSR  CZ2  C  CR16  0  -0.305  -2.9234  -0.2963   0.2796
 TSR  CH2  C  CR16  0  -0.284  -3.0764   1.0755   0.2096
 TSR  CZ3  C  CR16  0  -0.269  -1.9948   1.9166  -0.1023
 TSR  CE3  C  CR16  0  -0.368  -0.7386   1.3977  -0.3497
 TSR  HN1  H  HNH2  0   0.399   4.0616   1.8306   0.4802
 TSR  HN2  H  HNH2  0   0.406   3.6933   1.4340  -1.1512
 TSR  HB1  H  HCH2  0   0.267   1.9566   0.1473  -1.7736
 TSR  HB2  H  HCH2  0   0.294   2.5804  -1.3003  -1.0218
 TSR  HD1  H  HCR5  0   0.282   0.6663  -3.0511  -0.3340
 TSR  HE1  H  HNR5  0   0.408  -1.7644  -2.9195   0.2155
 TSR  HZ2  H  HCR6  0   0.258  -3.7585  -0.9415   0.5222
 TSR  HH2  H  HCR6  0   0.249  -4.0488   1.5107   0.4014
 TSR  HZ3  H  HCR6  0   0.246  -2.1523   2.9866  -0.1461
 TSR  HE3  H  HCR6  0   0.236   0.0895   2.0560  -0.5854

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
 TSR  O1   CA   double    1.221  0.020  1.221
 TSR  CA   N    single    1.342  0.020  1.342
 TSR  CA   CB   single    1.522  0.020  1.522
 TSR  N    HN1  single    0.860  0.020  1.020
 TSR  N    HN2  single    0.860  0.020  1.020
 TSR  CB   CG   single    1.487  0.020  1.487
 TSR  CB   HB1  single    0.970  0.020  1.090
 TSR  CB   HB2  single    0.970  0.020  1.090
 TSR  CG   CD1  aromatic  1.365  0.020  1.365
 TSR  CG   CD2  aromatic  1.432  0.020  1.432
 TSR  CD1  NE1  aromatic  1.367  0.020  1.367
 TSR  CD1  HD1  single    0.930  0.020  1.080
 TSR  NE1  CE2  aromatic  1.364  0.020  1.364
 TSR  NE1  HE1  single    0.860  0.020  1.020
 TSR  CE2  CD2  aromatic  1.413  0.020  1.413
 TSR  CE2  CZ2  aromatic  1.394  0.020  1.394
 TSR  CD2  CE3  aromatic  1.399  0.020  1.399
 TSR  CZ2  CH2  aromatic  1.382  0.020  1.382
 TSR  CZ2  HZ2  single    0.930  0.020  1.080
 TSR  CH2  CZ3  aromatic  1.405  0.020  1.405
 TSR  CH2  HH2  single    0.930  0.020  1.080
 TSR  CZ3  CE3  aromatic  1.381  0.020  1.381
 TSR  CZ3  HZ3  single    0.930  0.020  1.080
 TSR  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
 TSR  CB   CA   N    114.63  3.000
 TSR  CB   CA   O1   122.21  3.000
 TSR  N    CA   O1   123.15  3.000
 TSR  HN2  N    HN1  117.37  3.000
 TSR  HN2  N    CA   121.81  3.000
 TSR  HN1  N    CA   120.59  3.000
 TSR  HB2  CB   HB1  105.88  3.000
 TSR  HB2  CB   CG   109.88  3.000
 TSR  HB1  CB   CG   110.84  3.000
 TSR  HB2  CB   CA   106.92  3.000
 TSR  HB1  CB   CA   110.12  3.000
 TSR  CG   CB   CA   112.88  3.000
 TSR  CD2  CG   CD1  106.20  3.000
 TSR  CD2  CG   CB   126.33  3.000
 TSR  CD1  CG   CB   127.46  3.000
 TSR  HD1  CD1  NE1  120.61  3.000
 TSR  HD1  CD1  CG   129.25  3.000
 TSR  NE1  CD1  CG   110.13  3.000
 TSR  HE1  NE1  CE2  125.72  3.000
 TSR  HE1  NE1  CD1  124.99  3.000
 TSR  CE2  NE1  CD1  109.28  3.000
 TSR  CZ2  CE2  CD2  122.11  3.000
 TSR  CZ2  CE2  NE1  130.57  3.000
 TSR  CD2  CE2  NE1  107.31  3.000
 TSR  CE3  CD2  CE2  119.14  3.000
 TSR  CE3  CD2  CG   133.80  3.000
 TSR  CE2  CD2  CG   107.06  3.000
 TSR  HZ2  CZ2  CH2  121.15  3.000
 TSR  HZ2  CZ2  CE2  121.39  3.000
 TSR  CH2  CZ2  CE2  117.46  3.000
 TSR  HH2  CH2  CZ3  119.35  3.000
 TSR  HH2  CH2  CZ2  119.31  3.000
 TSR  CZ3  CH2  CZ2  121.34  3.000
 TSR  HZ3  CZ3  CE3  119.76  3.000
 TSR  HZ3  CZ3  CH2  119.25  3.000
 TSR  CE3  CZ3  CH2  120.99  3.000
 TSR  HE3  CE3  CZ3  120.37  3.000
 TSR  HE3  CE3  CD2  120.67  3.000
 TSR  CZ3  CE3  CD2  118.96  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
 TSR  CONST_01  CE2  NE1  CD1  CG      0.00   0.0  0
 TSR  CONST_02  NE1  CE2  CD2  CG      0.00   0.0  0
 TSR  CONST_03  CZ2  CE2  CD2  CG    180.00   0.0  0
 TSR  CONST_04  CZ3  CE3  CD2  CG    180.00   0.0  0
 TSR  CONST_05  CE2  CD2  CG   CD1     0.00   0.0  0
 TSR  CONST_06  CE3  CD2  CG   CD1   180.00   0.0  0
 TSR  CONST_07  CD2  CE2  NE1  CD1     0.00   0.0  0
 TSR  CONST_08  CZ2  CE2  NE1  CD1   180.00   0.0  0
 TSR  CONST_09  CD2  CG   CD1  NE1     0.00   0.0  0
 TSR  CONST_10  CE3  CD2  CE2  NE1   180.00   0.0  0
 TSR  CONST_11  CH2  CZ2  CE2  NE1   180.00   0.0  0
 TSR  CONST_12  CZ3  CE3  CD2  CE2     0.00   0.0  0
 TSR  CONST_13  CZ3  CH2  CZ2  CE2     0.00   0.0  0
 TSR  CONST_14  CH2  CZ2  CE2  CD2     0.00   0.0  0
 TSR  CONST_15  CH2  CZ3  CE3  CD2     0.00   0.0  0
 TSR  CONST_16  CE3  CD2  CE2  CZ2     0.00   0.0  0
 TSR  CONST_17  CE3  CZ3  CH2  CZ2     0.00   0.0  0
 TSR  CONST_18  NE1  CD1  CG   CB    180.00   0.0  0
 TSR  CONST_19  CE2  CD2  CG   CB    180.00   0.0  0
 TSR  CONST_20  CE3  CD2  CG   CB      0.00   0.0  0
 TSR  CONST_21  HE1  NE1  CD1  CG    180.00   0.0  0
 TSR  CONST_22  HE3  CE3  CD2  CG      0.00   0.0  0
 TSR  CONST_23  HZ2  CZ2  CE2  NE1     0.00   0.0  0
 TSR  CONST_24  HD1  CD1  NE1  CE2   180.00   0.0  0
 TSR  CONST_25  HH2  CH2  CZ2  CE2   180.00   0.0  0
 TSR  CONST_26  HZ3  CZ3  CE3  CD2   180.00   0.0  0
 TSR  CONST_27  HN1  N    CA   O1      0.00   0.0  0
 TSR  CONST_28  HN2  N    CA   O1    180.00   0.0  0
 TSR  Var_01    CD1  CG   CB   CA   -113.82  30.0  2
 TSR  Var_02    CG   CB   CA   O1     32.32  30.0  3

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
 TSR  plan-1  CB   0.020
 TSR  plan-1  CG   0.020
 TSR  plan-1  CD1  0.020
 TSR  plan-1  NE1  0.020
 TSR  plan-1  CE2  0.020
 TSR  plan-1  CD2  0.020
 TSR  plan-1  CZ2  0.020
 TSR  plan-1  CH2  0.020
 TSR  plan-1  CZ3  0.020
 TSR  plan-1  CE3  0.020
 TSR  plan-1  HD1  0.020
 TSR  plan-1  HE1  0.020
 TSR  plan-1  HZ2  0.020
 TSR  plan-1  HH2  0.020
 TSR  plan-1  HZ3  0.020
 TSR  plan-1  HE3  0.020
 TSR  plan-2  O1   0.020
 TSR  plan-2  CA   0.020
 TSR  plan-2  N    0.020
 TSR  plan-2  CB   0.020
 TSR  plan-2  HN1  0.020
 TSR  plan-2  HN2  0.020

