# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 15:27:39 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 7-chloro-D-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
#
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
 DTE  DTE  '7-chloro-D-tryptophan    '  ligand  27  16  .  2021-08-08  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DTE
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
 DTE  N     N   NH2   0  -0.778   8.3895   -9.5218  29.3853
 DTE  CA    C   CH1   0  -0.211   9.4888   -8.8477  28.7426
 DTE  C     C   C     0   0.525   9.3136   -7.3392  28.6500
 DTE  OXT   O   OH1   0  -0.597  10.1879   -6.7877  27.8120
 DTE  CB    C   CH2   0  -0.536  10.8157   -9.1951  29.4486
 DTE  CG    C   CR5   0  -0.009  10.8550   -8.8024  30.8888
 DTE  CD2   C   CR56  0   0.028  11.3113   -7.5603  31.4428
 DTE  CD1   C   CR15  0  -0.069  10.4400   -9.5594  31.9496
 DTE  NE1   N   NR15  0  -0.682  10.6058   -8.8715  33.1179
 DTE  CE2   C   CR56  0   0.463  11.1379   -7.6522  32.8417
 DTE  CZ2   C   CR6   0  -0.121  11.5019   -6.6051  33.6828
 DTE  CH2   C   CR16  0  -0.267  12.0435   -5.4624  33.1363
 DTE  CZ3   C   CR16  0  -0.278  12.2244   -5.3664  31.7474
 DTE  CE3   C   CR16  0  -0.362  11.8676   -6.3960  30.9003
 DTE  O     O   O     0  -0.436   8.4880   -6.7038  29.2549
 DTE  CL    CL  CL    0  -0.126  11.2693   -6.7692  35.3915
 DTE  HN1   H   HNH2  0   0.349   8.2364   -9.1377  30.3101
 DTE  HN2   H   HNH2  0   0.354   7.5328   -9.3681  28.8694
 DTE  HA    H   HCH1  0   0.279   9.5711   -9.2229  27.7180
 DTE  HBC1  H   HCH2  0   0.266  10.9400  -10.2754  29.3575
 DTE  HBC2  H   HCH2  0   0.258  11.6490   -8.7425  28.9080
 DTE  HXT   H   HOH1  0   0.479  10.0610   -5.8275  27.7817
 DTE  HD1   H   HCR5  0   0.288  10.0392  -10.5608  31.9583
 DTE  HE3   H   HCR6  0   0.242  12.0220   -6.2993  29.8337
 DTE  HE1   H   HNR5  0   0.410  10.3930   -9.2296  34.0339
 DTE  HH2   H   HCR6  0   0.273  12.3328   -4.6409  33.7777
 DTE  HZ3   H   HCR6  0   0.257  12.6551   -4.4605  31.3426

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
 DTE  N    CA    single    1.441  0.020  1.441
 DTE  CA   C     single    1.521  0.020  1.521
 DTE  CA   CB    single    1.543  0.020  1.543
 DTE  C    OXT   single    1.331  0.020  1.331
 DTE  C    O     double    1.205  0.020  1.205
 DTE  CB   CG    single    1.493  0.020  1.493
 DTE  CG   CD2   aromatic  1.435  0.020  1.435
 DTE  CG   CD1   aromatic  1.368  0.020  1.368
 DTE  CD2  CE2   aromatic  1.413  0.020  1.413
 DTE  CD2  CE3   aromatic  1.400  0.020  1.400
 DTE  CD1  NE1   aromatic  1.366  0.020  1.366
 DTE  NE1  CE2   aromatic  1.359  0.020  1.359
 DTE  CE2  CZ2   aromatic  1.392  0.020  1.392
 DTE  CZ2  CH2   aromatic  1.378  0.020  1.378
 DTE  CZ2  CL    single    1.732  0.020  1.732
 DTE  CH2  CZ3   aromatic  1.404  0.020  1.404
 DTE  CZ3  CE3   aromatic  1.380  0.020  1.380
 DTE  N    HN1   single    0.890  0.020  1.040
 DTE  N    HN2   single    0.890  0.020  1.040
 DTE  CA   HA    single    0.970  0.020  1.090
 DTE  CB   HBC1  single    0.970  0.020  1.090
 DTE  CB   HBC2  single    0.970  0.020  1.090
 DTE  OXT  HXT   single    0.850  0.020  0.980
 DTE  CD1  HD1   single    0.930  0.020  1.080
 DTE  CE3  HE3   single    0.930  0.020  1.080
 DTE  NE1  HE1   single    0.860  0.020  1.020
 DTE  CH2  HH2   single    0.930  0.020  1.080
 DTE  CZ3  HZ3   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
 DTE  HN2   N    HN1   106.25  3.000
 DTE  HN2   N    CA    110.33  3.000
 DTE  HN1   N    CA    110.19  3.000
 DTE  HA    CA   CB    106.66  3.000
 DTE  HA    CA   C     106.96  3.000
 DTE  CB    CA   C     110.50  3.000
 DTE  HA    CA   N     108.34  3.000
 DTE  CB    CA   N     110.29  3.000
 DTE  C     CA   N     113.78  3.000
 DTE  O     C    OXT   123.22  3.000
 DTE  O     C    CA    124.84  3.000
 DTE  OXT   C    CA    111.94  3.000
 DTE  HXT   OXT  C     110.14  3.000
 DTE  HBC2  CB   HBC1  106.39  3.000
 DTE  HBC2  CB   CG    110.40  3.000
 DTE  HBC1  CB   CG    109.75  3.000
 DTE  HBC2  CB   CA    109.66  3.000
 DTE  HBC1  CB   CA    106.43  3.000
 DTE  CG    CB   CA    113.88  3.000
 DTE  CD1   CG   CD2   106.04  3.000
 DTE  CD1   CG   CB    126.47  3.000
 DTE  CD2   CG   CB    127.48  3.000
 DTE  CE3   CD2  CE2   119.12  3.000
 DTE  CE3   CD2  CG    134.19  3.000
 DTE  CE2   CD2  CG    106.68  3.000
 DTE  HD1   CD1  NE1   120.38  3.000
 DTE  HD1   CD1  CG    129.26  3.000
 DTE  NE1   CD1  CG    110.35  3.000
 DTE  HE1   NE1  CE2   125.96  3.000
 DTE  HE1   NE1  CD1   125.01  3.000
 DTE  CE2   NE1  CD1   109.00  3.000
 DTE  CZ2   CE2  NE1   130.91  3.000
 DTE  CZ2   CE2  CD2   121.17  3.000
 DTE  NE1   CE2  CD2   107.93  3.000
 DTE  CL    CZ2  CH2   121.51  3.000
 DTE  CL    CZ2  CE2   119.33  3.000
 DTE  CH2   CZ2  CE2   119.16  3.000
 DTE  HH2   CH2  CZ3   120.01  3.000
 DTE  HH2   CH2  CZ2   120.00  3.000
 DTE  CZ3   CH2  CZ2   119.99  3.000
 DTE  HZ3   CZ3  CE3   119.87  3.000
 DTE  HZ3   CZ3  CH2   118.61  3.000
 DTE  CE3   CZ3  CH2   121.52  3.000
 DTE  HE3   CE3  CZ3   120.10  3.000
 DTE  HE3   CE3  CD2   120.86  3.000
 DTE  CZ3   CE3  CD2   119.04  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
 DTE  CONST_01  NE1  CE2  CD2  CG     0.00   0.0  0
 DTE  CONST_02  CZ2  CE2  CD2  CG   180.00   0.0  0
 DTE  CONST_03  CZ3  CE3  CD2  CG   180.00   0.0  0
 DTE  CONST_04  CE2  NE1  CD1  CG     0.00   0.0  0
 DTE  CONST_05  NE1  CD1  CG   CD2    0.00   0.0  0
 DTE  CONST_06  CD1  NE1  CE2  CD2    0.00   0.0  0
 DTE  CONST_07  CH2  CZ2  CE2  CD2    0.00   0.0  0
 DTE  CONST_08  CH2  CZ3  CE3  CD2    0.00   0.0  0
 DTE  CONST_09  CE2  CD2  CG   CD1    0.00   0.0  0
 DTE  CONST_10  CE3  CD2  CG   CD1  180.00   0.0  0
 DTE  CONST_11  CZ2  CE2  NE1  CD1  180.00   0.0  0
 DTE  CONST_12  CE3  CD2  CE2  NE1  180.00   0.0  0
 DTE  CONST_13  CH2  CZ2  CE2  NE1  180.00   0.0  0
 DTE  CONST_14  CZ3  CE3  CD2  CE2    0.00   0.0  0
 DTE  CONST_15  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 DTE  CONST_16  CE3  CD2  CE2  CZ2    0.00   0.0  0
 DTE  CONST_17  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 DTE  CONST_18  CE2  CD2  CG   CB   180.00   0.0  0
 DTE  CONST_19  CE3  CD2  CG   CB     0.00   0.0  0
 DTE  CONST_20  NE1  CD1  CG   CB   180.00   0.0  0
 DTE  CONST_21  CL   CZ2  CE2  CD2  180.00   0.0  0
 DTE  CONST_22  CL   CZ2  CE2  NE1    0.00   0.0  0
 DTE  CONST_23  CL   CZ2  CH2  CZ3  180.00   0.0  0
 DTE  CONST_24  HE3  CE3  CD2  CG     0.00   0.0  0
 DTE  CONST_25  HE1  NE1  CD1  CG   180.00   0.0  0
 DTE  CONST_26  HD1  CD1  CG   CD2  180.00   0.0  0
 DTE  CONST_27  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 DTE  CONST_28  HH2  CH2  CZ2  CE2  180.00   0.0  0
 DTE  CONST_29  HXT  OXT  C    CA   180.00   0.0  0
 DTE  Var_01    CD2  CG   CB   CA   -90.71  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
 DTE  chir_01  CA  N  C  CB  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
 DTE  plan-1  CB   0.020
 DTE  plan-1  CG   0.020
 DTE  plan-1  CD2  0.020
 DTE  plan-1  CD1  0.020
 DTE  plan-1  NE1  0.020
 DTE  plan-1  CE2  0.020
 DTE  plan-1  CZ2  0.020
 DTE  plan-1  CH2  0.020
 DTE  plan-1  CZ3  0.020
 DTE  plan-1  CE3  0.020
 DTE  plan-1  CL   0.020
 DTE  plan-1  HD1  0.020
 DTE  plan-1  HE3  0.020
 DTE  plan-1  HE1  0.020
 DTE  plan-1  HH2  0.020
 DTE  plan-1  HZ3  0.020
 DTE  plan-2  CA   0.020
 DTE  plan-2  C    0.020
 DTE  plan-2  OXT  0.020
 DTE  plan-2  O    0.020
 DTE  plan-2  HXT  0.020

