# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:24:47 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  26  16  .  2021-08-08  2021-08-08  
;
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  -0.788   8.3394   -9.2352  29.4492
 DTE  CA    C   CH1    0  -0.215   9.5252   -8.7956  28.7344
 DTE  C     C   C      0   0.405   9.5989   -7.2875  28.3945
 DTE  OXT   O   OC    -1  -0.629  10.5697   -6.9422  27.6828
 DTE  CB    C   CH2    0  -0.514  10.7824   -9.2616  29.4882
 DTE  CG    C   CR5    0   0.005  10.8371   -8.8386  30.9208
 DTE  CD2   C   CR56   0   0.009  11.2462   -7.5705  31.4542
 DTE  CD1   C   CR15   0  -0.080  10.4928   -9.6043  31.9991
 DTE  NE1   N   NR15   0  -0.684  10.6640   -8.9019  33.1612
 DTE  CE2   C   CR56   0   0.459  11.1258   -7.6608  32.8596
 DTE  CZ2   C   CR6    0  -0.126  11.4640   -6.5896  33.6812
 DTE  CH2   C   CR16   0  -0.267  11.9253   -5.4241  33.1098
 DTE  CZ3   C   CR16   0  -0.284  12.0476   -5.3282  31.7140
 DTE  CE3   C   CR16   0  -0.351  11.7137   -6.3803  30.8848
 DTE  O     O   O      0  -0.601   8.6973   -6.5454  28.8250
 DTE  CL    CL  CL     0  -0.133  11.2984   -6.7525  35.3995
 DTE  HN1   H   HNH2   0   0.331   8.2943   -8.7277  30.3255
 DTE  HN2   H   HNH2   0   0.332   7.5222   -8.9257  28.9370
 DTE  HA    H   HCH1   0   0.218   9.5406   -9.3253  27.7737
 DTE  HBC1  H   HCH2   0   0.230  10.8216  -10.3529  29.4469
 DTE  HBC2  H   HCH2   0   0.231  11.6609   -8.8964  28.9542
 DTE  HD1   H   HCR5   0   0.280  10.1412  -10.6238  32.0258
 DTE  HE3   H   HCR6   0   0.244  11.8000   -6.2876  29.8102
 DTE  HE1   H   HNR5   0   0.406  10.4913   -9.2602  34.0852
 DTE  HH2   H   HCR6   0   0.269  12.1938   -4.5841  33.7364
 DTE  HZ3   H   HCR6   0   0.252  12.4110   -4.4014  31.2902

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    1.453  0.020  1.453
 DTE  CA   C     single    1.548  0.020  1.548
 DTE  CA   CB    single    1.538  0.020  1.538
 DTE  C    OXT   deloc     1.252  0.020  1.252
 DTE  C    O     deloc     1.245  0.020  1.245
 DTE  CB   CG    single    1.495  0.020  1.495
 DTE  CG   CD2   aromatic  1.435  0.020  1.435
 DTE  CG   CD1   aromatic  1.367  0.020  1.367
 DTE  CD2  CE2   aromatic  1.413  0.020  1.413
 DTE  CD2  CE3   aromatic  1.400  0.020  1.400
 DTE  CD1  NE1   aromatic  1.369  0.020  1.369
 DTE  NE1  CE2   aromatic  1.358  0.020  1.358
 DTE  CE2  CZ2   aromatic  1.392  0.020  1.392
 DTE  CZ2  CH2   aromatic  1.378  0.020  1.378
 DTE  CZ2  CL    single    1.734  0.020  1.734
 DTE  CH2  CZ3   aromatic  1.404  0.020  1.404
 DTE  CZ3  CE3   aromatic  1.381  0.020  1.381
 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  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   104.37  3.000
 DTE  HN2   N    CA    108.50  3.000
 DTE  HN1   N    CA    108.07  3.000
 DTE  HA    CA   CB    105.75  3.000
 DTE  HA    CA   C     106.11  3.000
 DTE  CB    CA   C     111.34  3.000
 DTE  HA    CA   N     107.23  3.000
 DTE  CB    CA   N     109.53  3.000
 DTE  C     CA   N     116.22  3.000
 DTE  O     C    OXT   126.43  3.000
 DTE  O     C    CA    118.07  3.000
 DTE  OXT   C    CA    115.49  3.000
 DTE  HBC2  CB   HBC1  106.67  3.000
 DTE  HBC2  CB   CG    110.18  3.000
 DTE  HBC1  CB   CG    108.51  3.000
 DTE  HBC2  CB   CA    108.47  3.000
 DTE  HBC1  CB   CA    108.26  3.000
 DTE  CG    CB   CA    114.45  3.000
 DTE  CD1   CG   CD2   105.88  3.000
 DTE  CD1   CG   CB    126.05  3.000
 DTE  CD2   CG   CB    128.07  3.000
 DTE  CE3   CD2  CE2   119.16  3.000
 DTE  CE3   CD2  CG    134.05  3.000
 DTE  CE2   CD2  CG    106.79  3.000
 DTE  HD1   CD1  NE1   120.31  3.000
 DTE  HD1   CD1  CG    129.14  3.000
 DTE  NE1   CD1  CG    110.54  3.000
 DTE  HE1   NE1  CE2   126.00  3.000
 DTE  HE1   NE1  CD1   125.15  3.000
 DTE  CE2   NE1  CD1   108.84  3.000
 DTE  CZ2   CE2  NE1   130.91  3.000
 DTE  CZ2   CE2  CD2   121.14  3.000
 DTE  NE1   CE2  CD2   107.95  3.000
 DTE  CL    CZ2  CH2   121.50  3.000
 DTE  CL    CZ2  CE2   119.31  3.000
 DTE  CH2   CZ2  CE2   119.19  3.000
 DTE  HH2   CH2  CZ3   120.07  3.000
 DTE  HH2   CH2  CZ2   119.99  3.000
 DTE  CZ3   CH2  CZ2   119.94  3.000
 DTE  HZ3   CZ3  CE3   119.92  3.000
 DTE  HZ3   CZ3  CH2   118.49  3.000
 DTE  CE3   CZ3  CH2   121.59  3.000
 DTE  HE3   CE3  CZ3   120.79  3.000
 DTE  HE3   CE3  CD2   120.23  3.000
 DTE  CZ3   CE3  CD2   118.98  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  Var_01    CD2  CG   CB   CA   -81.35  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

