# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:10:39 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 3,5-dichloro-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)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
 2LT  2LT  '3,5-dichloro-L-tyrosine  '  L-peptide  23  15  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_2LT
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
 2LT  N    N   NH2    0  -0.808  15.9399  -11.3041  -10.2344
 2LT  CA   C   CH1    0  -0.209  14.9061  -11.9287   -9.4269
 2LT  C    C   C      0   0.415  13.5951  -12.1090  -10.2390
 2LT  O    O   O      0  -0.596  13.6899  -12.0532  -11.4810
 2LT  CB   C   CH2    0  -0.489  14.6679  -11.1144   -8.1496
 2LT  CG   C   CR6    0   0.098  15.9195  -10.9656   -7.3331
 2LT  CD1  C   CR16   0  -0.263  16.7440   -9.8537   -7.4699
 2LT  CD2  C   CR16   0  -0.269  16.3130  -11.9685   -6.4541
 2LT  CE1  C   CR6    0  -0.130  17.9184   -9.7507   -6.7460
 2LT  CE2  C   CR6    0  -0.146  17.4907  -11.8548   -5.7369
 2LT  CZ   C   CR6    0   0.454  18.3256  -10.7444   -5.8576
 2LT  OH   O   OH1    0  -0.593  19.4661  -10.5766   -5.1816
 2LT  OXT  O   OC    -1  -0.603  12.5635  -12.3358   -9.5781
 2LT  CL1  CL  CL     0  -0.103  18.9271   -8.3591   -6.9336
 2LT  CL2  CL  CL     0  -0.110  17.9601  -13.1185   -4.6450
 2LT  H    H   HNH2   0   0.333  16.8564  -11.5879   -9.9150
 2LT  H2   H   HNH2   0   0.335  15.8368  -11.6385  -11.1834
 2LT  HA   H   HCH1   0   0.203  15.1912  -12.9461   -9.1056
 2LT  HB2  H   HCH2   0   0.230  14.2880  -10.1261   -8.4209
 2LT  HB3  H   HCH2   0   0.236  13.8988  -11.6044   -7.5526
 2LT  HD1  H   HCR6   0   0.269  16.4688   -9.0568   -8.1482
 2LT  HD2  H   HCR6   0   0.275  15.6952  -12.8483   -6.3244
 2LT  HH   H   HOH1   0   0.473  19.6522  -11.3384   -4.6171

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
 2LT  O    C    deloc     1.231  0.020  1.231
 2LT  N    CA   single    1.458  0.019  1.458
 2LT  C    CA   single    1.525  0.021  1.525
 2LT  C    OXT  deloc     1.246  0.020  1.246
 2LT  CA   CB   single    1.530  0.020  1.530
 2LT  CB   CG   single    1.502  0.020  1.502
 2LT  CD1  CG   aromatic  1.391  0.020  1.391
 2LT  CD1  CE1  aromatic  1.383  0.020  1.383
 2LT  CG   CD2  aromatic  1.390  0.020  1.390
 2LT  CL1  CE1  single    1.729  0.020  1.729
 2LT  CE1  CZ   aromatic  1.394  0.020  1.394
 2LT  CD2  CE2  aromatic  1.384  0.020  1.384
 2LT  CZ   CE2  aromatic  1.395  0.020  1.395
 2LT  CZ   OH   single    1.336  0.020  1.336
 2LT  CE2  CL2  single    1.735  0.020  1.735
 2LT  N    H    single    0.860  0.020  0.860
 2LT  N    H2   single    0.890  0.020  1.040
 2LT  CA   HA   single    0.970  0.020  0.970
 2LT  CB   HB2  single    0.970  0.020  1.090
 2LT  CB   HB3  single    0.970  0.020  1.090
 2LT  CD1  HD1  single    0.930  0.020  1.080
 2LT  CD2  HD2  single    0.930  0.020  1.080
 2LT  OH   HH   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
 2LT  H2   N    H    107.22  3.000
 2LT  H2   N    CA   107.87  3.000
 2LT  H    N    CA   114.00  3.000
 2LT  HA   CA   CB   109.00  3.000
 2LT  HA   CA   C    109.00  3.000
 2LT  CB   CA   C    110.10  1.900
 2LT  HA   CA   N    110.00  3.000
 2LT  CB   CA   N    110.50  1.700
 2LT  C    CA   N    111.00  2.800
 2LT  OXT  C    O    126.83  3.000
 2LT  OXT  C    CA   116.28  3.000
 2LT  O    C    CA   120.80  1.700
 2LT  HB3  CB   HB2  107.29  3.000
 2LT  HB3  CB   CG   109.56  3.000
 2LT  HB2  CB   CG   109.58  3.000
 2LT  HB3  CB   CA   109.09  3.000
 2LT  HB2  CB   CA   109.11  3.000
 2LT  CG   CB   CA   112.09  3.000
 2LT  CD2  CG   CD1  118.10  3.000
 2LT  CD2  CG   CB   120.54  3.000
 2LT  CD1  CG   CB   121.31  3.000
 2LT  HD1  CD1  CE1  119.28  3.000
 2LT  HD1  CD1  CG   119.98  3.000
 2LT  CE1  CD1  CG   120.74  3.000
 2LT  HD2  CD2  CE2  119.37  3.000
 2LT  HD2  CD2  CG   120.02  3.000
 2LT  CE2  CD2  CG   120.62  3.000
 2LT  CL1  CE1  CZ   118.20  3.000
 2LT  CZ   CE1  CD1  121.90  3.000
 2LT  CL1  CE1  CD1  119.90  3.000
 2LT  CL2  CE2  CZ   118.19  3.000
 2LT  CL2  CE2  CD2  119.78  3.000
 2LT  CZ   CE2  CD2  122.02  3.000
 2LT  OH   CZ   CE2  124.56  3.000
 2LT  OH   CZ   CE1  118.83  3.000
 2LT  CE2  CZ   CE1  116.61  3.000
 2LT  HH   OH   CZ   111.15  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
 2LT  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 2LT  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 2LT  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 2LT  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 2LT  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 2LT  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 2LT  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 2LT  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 2LT  CONST_09  CL1  CE1  CD1  CG   180.00   0.0  0
 2LT  CONST_10  CL2  CE2  CD2  CG   180.00   0.0  0
 2LT  CONST_11  OH   CZ   CE1  CD1  180.00   0.0  0
 2LT  CONST_12  OH   CZ   CE2  CD2  180.00   0.0  0
 2LT  CONST_13  CL2  CE2  CZ   CE1  180.00   0.0  0
 2LT  CONST_14  CL1  CE1  CZ   CE2  180.00   0.0  0
 2LT  CONST_15  HD2  CD2  CG   CD1  180.00   0.0  0
 2LT  CONST_16  HD1  CD1  CG   CD2  180.00   0.0  0
 2LT  Var_01    CD1  CG   CB   CA    93.99  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
 2LT  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
 2LT  plan-1  CB   0.020
 2LT  plan-1  CG   0.020
 2LT  plan-1  CD1  0.020
 2LT  plan-1  CD2  0.020
 2LT  plan-1  CE1  0.020
 2LT  plan-1  CE2  0.020
 2LT  plan-1  CZ   0.020
 2LT  plan-1  OH   0.020
 2LT  plan-1  CL1  0.020
 2LT  plan-1  CL2  0.020
 2LT  plan-1  HD1  0.020
 2LT  plan-1  HD2  0.020
 2LT  plan-2  CA   0.020
 2LT  plan-2  C    0.020
 2LT  plan-2  O    0.020
 2LT  plan-2  OXT  0.020

