# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 18:37:40 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (3S)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1Cc2c(CN1)[nH]c3ccccc23
#
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
 TCR  TCR  '(3S)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid'  L-peptide  28  16  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TCR
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
 TCR  N    N  NH1   0  -0.611  -2.0764   1.3704   0.3634
 TCR  CA   C  CH1   0  -0.205  -2.1801   0.0977  -0.3230
 TCR  CB   C  CH2   0  -0.497  -1.0408  -0.8294   0.1325
 TCR  CG   C  CR5   0  -0.008   0.2358  -0.0605   0.0683
 TCR  CD2  C  CR56  0   0.040   1.5963  -0.5018   0.0627
 TCR  CE2  C  CR56  0   0.332   2.3970   0.6583  -0.0649
 TCR  CE3  C  CR16  0  -0.380   2.2189  -1.7513   0.1482
 TCR  CD1  C  CR5   0   0.296   0.2645   1.2972  -0.0458
 TCR  NE1  N  NR15  0  -0.747   1.5563   1.7350  -0.1292
 TCR  CZ2  C  CR16  0  -0.312   3.7872   0.5960  -0.1078
 TCR  CZ3  C  CR16  0  -0.270   3.5994  -1.8167   0.1052
 TCR  CH2  C  CR16  0  -0.287   4.3749  -0.6536  -0.0210
 TCR  C9   C  CH2   0  -0.350  -0.9458   2.1592  -0.0979
 TCR  C    C  C     0   0.534  -3.5350  -0.5175  -0.0548
 TCR  OXT  O  OH1   0  -0.591  -3.6407  -1.7224  -0.5971
 TCR  O1   O  O     0  -0.434  -4.4258   0.0168   0.5562
 TCR  HN   H  HNH1  0   0.364  -2.9238   1.9075   0.2378
 TCR  HA   H  HCH1  0   0.261  -2.1002   0.2052  -1.4199
 TCR  HB1  H  HCH2  0   0.245  -1.2367  -1.1919   1.1474
 TCR  HB2  H  HCH2  0   0.249  -0.9982  -1.7066  -0.5158
 TCR  HE3  H  HCR6  0   0.239   1.6296  -2.6549   0.2492
 TCR  HNE  H  HNR5  0   0.406   1.8420   2.6958  -0.2201
 TCR  HZ2  H  HCR6  0   0.256   4.3894   1.4904  -0.2067
 TCR  HZ3  H  HCR6  0   0.244   4.0934  -2.7777   0.1710
 TCR  HH2  H  HCR6  0   0.247   5.4537  -0.7353  -0.0520
 TCR  H91  H  HCH2  0   0.232  -1.0774   2.5460  -1.1209
 TCR  H92  H  HCH2  0   0.260  -0.8340   3.0294   0.5541
 TCR  HXT  H  HOH1  0   0.486  -4.5213  -2.0879  -0.4242

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
 TCR  N    CA   single    1.458  0.019  1.458
 TCR  N    C9   single    1.454  0.020  1.454
 TCR  N    HN   single    0.890  0.020  1.040
 TCR  CA   CB   single    1.530  0.020  1.530
 TCR  CA   C    single    1.525  0.021  1.525
 TCR  CA   HA   single    0.970  0.020  0.970
 TCR  CB   CG   single    1.492  0.020  1.492
 TCR  CB   HB1  single    0.970  0.020  1.090
 TCR  CB   HB2  single    0.970  0.020  1.090
 TCR  CG   CD2  aromatic  1.430  0.020  1.430
 TCR  CG   CD1  aromatic  1.363  0.020  1.363
 TCR  CD2  CE2  aromatic  1.415  0.020  1.415
 TCR  CD2  CE3  aromatic  1.399  0.020  1.399
 TCR  CE2  NE1  aromatic  1.368  0.020  1.368
 TCR  CE2  CZ2  aromatic  1.392  0.020  1.392
 TCR  CE3  CZ3  aromatic  1.383  0.020  1.383
 TCR  CE3  HE3  single    0.930  0.020  1.080
 TCR  CD1  NE1  aromatic  1.367  0.020  1.367
 TCR  CD1  C9   single    1.487  0.020  1.487
 TCR  NE1  HNE  single    0.860  0.020  1.020
 TCR  CZ2  CH2  aromatic  1.384  0.020  1.384
 TCR  CZ2  HZ2  single    0.930  0.020  1.080
 TCR  CZ3  CH2  aromatic  1.404  0.020  1.404
 TCR  CZ3  HZ3  single    0.930  0.020  1.080
 TCR  CH2  HH2  single    0.930  0.020  1.080
 TCR  C9   H91  single    0.970  0.020  1.090
 TCR  C9   H92  single    0.970  0.020  1.090
 TCR  C    OXT  single    1.326  0.020  1.326
 TCR  C    O1   double    1.205  0.020  1.205
 TCR  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
 TCR  HN   N    C9   108.92  3.000
 TCR  HN   N    CA   110.34  3.000
 TCR  C9   N    CA   112.44  3.000
 TCR  HA   CA   C    109.00  3.000
 TCR  HA   CA   CB   109.00  3.000
 TCR  C    CA   CB   110.10  1.900
 TCR  HA   CA   N    110.00  3.000
 TCR  C    CA   N    111.00  2.800
 TCR  CB   CA   N    110.50  1.700
 TCR  HB2  CB   HB1  106.94  3.000
 TCR  HB2  CB   CG   110.81  3.000
 TCR  HB1  CB   CG   111.31  3.000
 TCR  HB2  CB   CA   109.73  3.000
 TCR  HB1  CB   CA   109.97  3.000
 TCR  CG   CB   CA   108.09  3.000
 TCR  CD1  CG   CD2  106.68  3.000
 TCR  CD1  CG   CB   122.36  3.000
 TCR  CD2  CG   CB   130.93  3.000
 TCR  CE3  CD2  CE2  119.07  3.000
 TCR  CE3  CD2  CG   134.33  3.000
 TCR  CE2  CD2  CG   106.59  3.000
 TCR  CZ2  CE2  NE1  130.36  3.000
 TCR  CZ2  CE2  CD2  122.07  3.000
 TCR  NE1  CE2  CD2  107.56  3.000
 TCR  HE3  CE3  CZ3  120.44  3.000
 TCR  HE3  CE3  CD2  120.57  3.000
 TCR  CZ3  CE3  CD2  119.00  3.000
 TCR  C9   CD1  NE1  125.57  3.000
 TCR  C9   CD1  CG   124.29  3.000
 TCR  NE1  CD1  CG   110.14  3.000
 TCR  HNE  NE1  CD1  125.43  3.000
 TCR  HNE  NE1  CE2  125.54  3.000
 TCR  CD1  NE1  CE2  109.03  3.000
 TCR  HZ2  CZ2  CH2  121.03  3.000
 TCR  HZ2  CZ2  CE2  121.41  3.000
 TCR  CH2  CZ2  CE2  117.55  3.000
 TCR  HZ3  CZ3  CH2  119.27  3.000
 TCR  HZ3  CZ3  CE3  119.71  3.000
 TCR  CH2  CZ3  CE3  121.02  3.000
 TCR  HH2  CH2  CZ3  119.39  3.000
 TCR  HH2  CH2  CZ2  119.32  3.000
 TCR  CZ3  CH2  CZ2  121.29  3.000
 TCR  H92  C9   H91  106.65  3.000
 TCR  H92  C9   CD1  110.94  3.000
 TCR  H91  C9   CD1  109.48  3.000
 TCR  H92  C9   N    108.80  3.000
 TCR  H91  C9   N    113.10  3.000
 TCR  CD1  C9   N    107.91  3.000
 TCR  O1   C    OXT  123.48  3.000
 TCR  O1   C    CA   124.88  3.000
 TCR  OXT  C    CA   111.63  3.000
 TCR  HXT  OXT  C    110.01  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
 TCR  CONST_01  NE1  CE2  CD2  CG      0.00   0.0  0
 TCR  CONST_02  CZ2  CE2  CD2  CG    180.00   0.0  0
 TCR  CONST_03  CZ3  CE3  CD2  CG    180.00   0.0  0
 TCR  CONST_04  CE2  NE1  CD1  CG      0.00   0.0  0
 TCR  CONST_05  NE1  CD1  CG   CD2     0.00   0.0  0
 TCR  CONST_06  CD1  NE1  CE2  CD2     0.00   0.0  0
 TCR  CONST_07  CH2  CZ2  CE2  CD2     0.00   0.0  0
 TCR  CONST_08  CH2  CZ3  CE3  CD2     0.00   0.0  0
 TCR  CONST_09  CD1  CG   CD2  CE2     0.00   0.0  0
 TCR  CONST_10  CZ3  CE3  CD2  CE2     0.00   0.0  0
 TCR  CONST_11  CZ3  CH2  CZ2  CE2     0.00   0.0  0
 TCR  CONST_12  CD1  CG   CD2  CE3   180.00   0.0  0
 TCR  CONST_13  NE1  CE2  CD2  CE3   180.00   0.0  0
 TCR  CONST_14  CZ2  CE2  CD2  CE3     0.00   0.0  0
 TCR  CONST_15  CZ2  CH2  CZ3  CE3     0.00   0.0  0
 TCR  CONST_16  CZ2  CE2  NE1  CD1   180.00   0.0  0
 TCR  CONST_17  CH2  CZ2  CE2  NE1   180.00   0.0  0
 TCR  CONST_18  HE3  CE3  CD2  CG      0.00   0.0  0
 TCR  CONST_19  HNE  NE1  CD1  CG    180.00   0.0  0
 TCR  CONST_20  HZ2  CZ2  CE2  CD2   180.00   0.0  0
 TCR  CONST_21  HZ3  CZ3  CE3  CD2   180.00   0.0  0
 TCR  CONST_22  HH2  CH2  CZ2  CE2   180.00   0.0  0
 TCR  CONST_23  HXT  OXT  C    CA    180.00   0.0  0
 TCR  Var_01    CG   CD1  C9   N      15.74  30.0  1
 TCR  Var_02    CD1  C9   N    CA    -51.17  30.0  1
 TCR  Var_03    CD2  CG   CB   CA   -162.83  30.0  1

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
 TCR  chir_01  CA  N  CB  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
 TCR  plan-1  CA   0.020
 TCR  plan-1  C    0.020
 TCR  plan-1  OXT  0.020
 TCR  plan-1  O1   0.020
 TCR  plan-1  HXT  0.020
 TCR  plan-2  CB   0.020
 TCR  plan-2  CG   0.020
 TCR  plan-2  CD2  0.020
 TCR  plan-2  CE2  0.020
 TCR  plan-2  CE3  0.020
 TCR  plan-2  CD1  0.020
 TCR  plan-2  NE1  0.020
 TCR  plan-2  CZ2  0.020
 TCR  plan-2  CZ3  0.020
 TCR  plan-2  CH2  0.020
 TCR  plan-2  C9   0.020
 TCR  plan-2  HE3  0.020
 TCR  plan-2  HNE  0.020
 TCR  plan-2  HZ2  0.020
 TCR  plan-2  HZ3  0.020
 TCR  plan-2  HH2  0.020

