# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:01:16 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: methyl L-tryptophanate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H](N)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
 TR7  TR7  'methyl L-tryptophanate   '  ligand  30  16  .  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_TR7
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
 TR7  N     N  NH2   0  -0.784   1.0272   1.1825   1.3299
 TR7  CA    C  CH1   0  -0.206   1.6569   0.0672   0.6631
 TR7  C     C  C     0   0.588   3.0599   0.4640   0.2477
 TR7  OXT   O  O2    0  -0.454   3.7994  -0.5964  -0.0452
 TR7  CB    C  CH2   0  -0.558   0.9092  -0.4862  -0.5781
 TR7  CG    C  CR5   0   0.011  -0.5032  -0.8591  -0.2724
 TR7  CD1   C  CR15  0  -0.076  -0.9561  -2.0891   0.1180
 TR7  CD2   C  CR56  0   0.020  -1.6556  -0.0055  -0.2981
 TR7  NE1   N  NR15  0  -0.685  -2.3038  -2.0501   0.3343
 TR7  CE2   C  CR56  0   0.353  -2.7650  -0.7907   0.0883
 TR7  CE3   C  CR16  0  -0.377  -1.8598   1.3421  -0.6200
 TR7  CZ2   C  CR16  0  -0.304  -4.0553  -0.2677   0.1664
 TR7  CZ3   C  CR16  0  -0.267  -3.1359   1.8637  -0.5474
 TR7  CH2   C  CR16  0  -0.285  -4.2238   1.0650  -0.1553
 TR7  O     O  O     0  -0.445   3.4539   1.5989   0.1544
 TR7  CAJ   C  CH3   0  -0.424   5.1249  -0.3665  -0.5238
 TR7  HN1   H  HNH2  0   0.343   0.8879   1.9496   0.6834
 TR7  HN2   H  HNH2  0   0.361   0.1066   0.9034   1.6446
 TR7  HA    H  HCH1  0   0.272   1.7406  -0.7518   1.3840
 TR7  HB1C  H  HCH2  0   0.248   0.9322   0.2667  -1.3731
 TR7  HB2C  H  HCH2  0   0.259   1.4451  -1.3577  -0.9588
 TR7  HAJ1  H  HCH3  0   0.252   5.5383  -1.3465  -0.7424
 TR7  HAJ2  H  HCH3  0   0.239   5.1227   0.2355  -1.4320
 TR7  HAJ3  H  HCH3  0   0.239   5.7395   0.1235   0.2309
 TR7  HD1   H  HCR5  0   0.282  -0.4061  -3.0076   0.2544
 TR7  HE1   H  HNR5  0   0.409  -2.8625  -2.8342   0.6263
 TR7  HE3   H  HCR6  0   0.236  -1.0291   1.9692  -0.9225
 TR7  HZ2   H  HCR6  0   0.258  -4.8956  -0.8819   0.4650
 TR7  HZ3   H  HCR6  0   0.246  -3.3061   2.9042  -0.7926
 TR7  HH2   H  HCR6  0   0.249  -5.2135   1.5017  -0.1072

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
 TR7  N    CA    single    1.444  0.020  1.444
 TR7  CA   C     single    1.516  0.020  1.516
 TR7  CA   CB    single    1.551  0.020  1.551
 TR7  C    OXT   single    1.326  0.020  1.326
 TR7  C    O     double    1.205  0.020  1.205
 TR7  OXT  CAJ   single    1.428  0.020  1.428
 TR7  CB   CG    single    1.492  0.020  1.492
 TR7  CG   CD1   aromatic  1.368  0.020  1.368
 TR7  CG   CD2   aromatic  1.434  0.020  1.434
 TR7  CD1  NE1   aromatic  1.366  0.020  1.366
 TR7  CD2  CE2   aromatic  1.413  0.020  1.413
 TR7  CD2  CE3   aromatic  1.401  0.020  1.401
 TR7  NE1  CE2   aromatic  1.364  0.020  1.364
 TR7  CE2  CZ2   aromatic  1.395  0.020  1.395
 TR7  CE3  CZ3   aromatic  1.381  0.020  1.381
 TR7  CZ2  CH2   aromatic  1.381  0.020  1.381
 TR7  CZ3  CH2   aromatic  1.405  0.020  1.405
 TR7  N    HN1   single    0.890  0.020  1.040
 TR7  N    HN2   single    0.890  0.020  1.040
 TR7  CA   HA    single    0.970  0.020  1.090
 TR7  CB   HB1C  single    0.970  0.020  1.090
 TR7  CB   HB2C  single    0.970  0.020  1.090
 TR7  CAJ  HAJ1  single    0.970  0.020  1.090
 TR7  CAJ  HAJ2  single    0.970  0.020  1.090
 TR7  CAJ  HAJ3  single    0.970  0.020  1.090
 TR7  CD1  HD1   single    0.930  0.020  1.080
 TR7  NE1  HE1   single    0.860  0.020  1.020
 TR7  CE3  HE3   single    0.930  0.020  1.080
 TR7  CZ2  HZ2   single    0.930  0.020  1.080
 TR7  CZ3  HZ3   single    0.930  0.020  1.080
 TR7  CH2  HH2   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
 TR7  HN2   N    HN1   106.40  3.000
 TR7  HN2   N    CA    109.10  3.000
 TR7  HN1   N    CA    110.50  3.000
 TR7  HA    CA   CB    107.28  3.000
 TR7  HA    CA   C     107.80  3.000
 TR7  CB    CA   C     108.68  3.000
 TR7  HA    CA   N     107.89  3.000
 TR7  CB    CA   N     115.77  3.000
 TR7  C     CA   N     109.15  3.000
 TR7  O     C    OXT   123.64  3.000
 TR7  O     C    CA    124.77  3.000
 TR7  OXT   C    CA    111.56  3.000
 TR7  CAJ   OXT  C     117.59  3.000
 TR7  HB2C  CB   HB1C  106.58  3.000
 TR7  HB2C  CB   CG    109.67  3.000
 TR7  HB1C  CB   CG    109.89  3.000
 TR7  HB2C  CB   CA    109.10  3.000
 TR7  HB1C  CB   CA    108.99  3.000
 TR7  CG    CB   CA    112.43  3.000
 TR7  CD2   CG   CD1   105.92  3.000
 TR7  CD2   CG   CB    127.44  3.000
 TR7  CD1   CG   CB    126.62  3.000
 TR7  HD1   CD1  NE1   120.48  3.000
 TR7  HD1   CD1  CG    129.25  3.000
 TR7  NE1   CD1  CG    110.26  3.000
 TR7  CE3   CD2  CE2   118.89  3.000
 TR7  CE3   CD2  CG    133.94  3.000
 TR7  CE2   CD2  CG    107.17  3.000
 TR7  HE1   NE1  CE2   125.76  3.000
 TR7  HE1   NE1  CD1   124.88  3.000
 TR7  CE2   NE1  CD1   109.36  3.000
 TR7  CZ2   CE2  NE1   130.48  3.000
 TR7  CZ2   CE2  CD2   122.23  3.000
 TR7  NE1   CE2  CD2   107.28  3.000
 TR7  HE3   CE3  CZ3   120.30  3.000
 TR7  HE3   CE3  CD2   120.61  3.000
 TR7  CZ3   CE3  CD2   119.09  3.000
 TR7  HZ2   CZ2  CH2   121.12  3.000
 TR7  HZ2   CZ2  CE2   121.39  3.000
 TR7  CH2   CZ2  CE2   117.49  3.000
 TR7  HZ3   CZ3  CH2   119.19  3.000
 TR7  HZ3   CZ3  CE3   119.78  3.000
 TR7  CH2   CZ3  CE3   121.03  3.000
 TR7  HH2   CH2  CZ3   119.39  3.000
 TR7  HH2   CH2  CZ2   119.35  3.000
 TR7  CZ3   CH2  CZ2   121.26  3.000
 TR7  HAJ3  CAJ  HAJ2  109.26  3.000
 TR7  HAJ3  CAJ  HAJ1  109.30  3.000
 TR7  HAJ2  CAJ  HAJ1  109.36  3.000
 TR7  HAJ3  CAJ  OXT   111.34  3.000
 TR7  HAJ2  CAJ  OXT   111.50  3.000
 TR7  HAJ1  CAJ  OXT   106.00  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
 TR7  CONST_01  CE2   NE1  CD1  CG      0.00   0.0  0
 TR7  CONST_02  NE1   CE2  CD2  CG      0.00   0.0  0
 TR7  CONST_03  CZ2   CE2  CD2  CG    180.00   0.0  0
 TR7  CONST_04  CZ3   CE3  CD2  CG    180.00   0.0  0
 TR7  CONST_05  CE2   CD2  CG   CD1     0.00   0.0  0
 TR7  CONST_06  CE3   CD2  CG   CD1   180.00   0.0  0
 TR7  CONST_07  CD2   CE2  NE1  CD1     0.00   0.0  0
 TR7  CONST_08  CZ2   CE2  NE1  CD1   180.00   0.0  0
 TR7  CONST_09  NE1   CD1  CG   CD2     0.00   0.0  0
 TR7  CONST_10  CH2   CZ2  CE2  CD2     0.00   0.0  0
 TR7  CONST_11  CH2   CZ3  CE3  CD2     0.00   0.0  0
 TR7  CONST_12  CE3   CD2  CE2  NE1   180.00   0.0  0
 TR7  CONST_13  CH2   CZ2  CE2  NE1   180.00   0.0  0
 TR7  CONST_14  CZ3   CE3  CD2  CE2     0.00   0.0  0
 TR7  CONST_15  CZ3   CH2  CZ2  CE2     0.00   0.0  0
 TR7  CONST_16  CZ2   CE2  CD2  CE3     0.00   0.0  0
 TR7  CONST_17  CZ2   CH2  CZ3  CE3     0.00   0.0  0
 TR7  CONST_18  NE1   CD1  CG   CB    180.00   0.0  0
 TR7  CONST_19  CE2   CD2  CG   CB    180.00   0.0  0
 TR7  CONST_20  CE3   CD2  CG   CB      0.00   0.0  0
 TR7  CONST_21  HE1   NE1  CD1  CG    180.00   0.0  0
 TR7  CONST_22  HE3   CE3  CD2  CG      0.00   0.0  0
 TR7  CONST_23  HD1   CD1  CG   CD2   180.00   0.0  0
 TR7  CONST_24  HZ2   CZ2  CE2  CD2   180.00   0.0  0
 TR7  CONST_25  HZ3   CZ3  CE3  CD2   180.00   0.0  0
 TR7  CONST_26  HH2   CH2  CZ2  CE2   180.00   0.0  0
 TR7  Var_01    CD1   CG   CB   CA    -91.90  30.0  2
 TR7  Var_02    HAJ1  CAJ  OXT  C    -177.61  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
 TR7  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
 TR7  plan-1  CB   0.020
 TR7  plan-1  CG   0.020
 TR7  plan-1  CD1  0.020
 TR7  plan-1  CD2  0.020
 TR7  plan-1  NE1  0.020
 TR7  plan-1  CE2  0.020
 TR7  plan-1  CE3  0.020
 TR7  plan-1  CZ2  0.020
 TR7  plan-1  CZ3  0.020
 TR7  plan-1  CH2  0.020
 TR7  plan-1  HD1  0.020
 TR7  plan-1  HE1  0.020
 TR7  plan-1  HE3  0.020
 TR7  plan-1  HZ2  0.020
 TR7  plan-1  HZ3  0.020
 TR7  plan-1  HH2  0.020
 TR7  plan-2  CA   0.020
 TR7  plan-2  C    0.020
 TR7  plan-2  OXT  0.020
 TR7  plan-2  O    0.020

