# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:42:02 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-chloro-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(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
 3CT  3CT  '3-chloro-L-tyrosine      '  L-peptide  23  14  .  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_3CT
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
 3CT  N    N   NH2    0  -0.785  31.6495   5.7900  -32.1025
 3CT  CA   C   CH1    0  -0.216  30.2001   5.7101  -32.0147
 3CT  CB   C   CH2    0  -0.487  29.6211   5.3074  -33.3814
 3CT  CG   C   CR6    0   0.084  30.0990   3.9653  -33.8604
 3CT  CD2  C   CR16   0  -0.257  29.5244   2.7894  -33.3888
 3CT  CE2  C   CR6    0  -0.150  29.9883   1.5561  -33.8147
 3CT  CL   CL  CL     0  -0.126  29.2567   0.1035  -33.1978
 3CT  CZ   C   CR6    0   0.398  31.0357   1.4434  -34.7291
 3CT  OH   O   OH1    0  -0.614  31.5150   0.2734  -35.1807
 3CT  CE1  C   CR16   0  -0.330  31.6104   2.6204  -35.1995
 3CT  CD1  C   CR16   0  -0.293  31.1514   3.8529  -34.7665
 3CT  C    C   C      0   0.391  29.6311   4.7987  -30.8936
 3CT  O    O   O      0  -0.596  30.4396   4.1228  -30.2302
 3CT  OXT  O   OC    -1  -0.617  28.3882   4.8249  -30.7585
 3CT  H    H   HNH2   0   0.333  32.0060   6.1470  -31.2243
 3CT  H2   H   HNH2   0   0.328  32.0176   4.8470  -32.1558
 3CT  HA   H   HCH1   0   0.221  29.8308   6.7235  -31.8180
 3CT  HB2  H   HCH2   0   0.232  29.9013   6.0665  -34.1152
 3CT  HB3  H   HCH2   0   0.237  28.5329   5.3165  -33.3156
 3CT  HD2  H   HCR6   0   0.265  28.7008   2.8329  -32.6874
 3CT  HH   H   HOH1   0   0.465  31.0251  -0.4713  -34.8100
 3CT  HE1  H   HCR6   0   0.267  32.4237   2.5570  -35.9119
 3CT  HD1  H   HCR6   0   0.250  31.6179   4.7506  -35.1534

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
 3CT  OH   CZ   single    1.343  0.020  1.343
 3CT  CE1  CZ   aromatic  1.392  0.020  1.392
 3CT  CE1  CD1  aromatic  1.385  0.020  1.385
 3CT  CZ   CE2  aromatic  1.395  0.020  1.395
 3CT  CD1  CG   aromatic  1.393  0.020  1.393
 3CT  CE2  CD2  aromatic  1.385  0.020  1.385
 3CT  CE2  CL   single    1.739  0.020  1.739
 3CT  CG   CD2  aromatic  1.391  0.020  1.391
 3CT  CG   CB   single    1.503  0.020  1.503
 3CT  CB   CA   single    1.530  0.020  1.530
 3CT  N    CA   single    1.458  0.019  1.458
 3CT  CA   C    single    1.525  0.021  1.525
 3CT  C    O    deloc     1.231  0.020  1.231
 3CT  C    OXT  deloc     1.251  0.020  1.251
 3CT  N    H    single    0.860  0.020  0.860
 3CT  N    H2   single    0.890  0.020  1.040
 3CT  CA   HA   single    0.970  0.020  0.970
 3CT  CB   HB2  single    0.970  0.020  1.090
 3CT  CB   HB3  single    0.970  0.020  1.090
 3CT  CD2  HD2  single    0.930  0.020  1.080
 3CT  OH   HH   single    0.850  0.020  0.980
 3CT  CE1  HE1  single    0.930  0.020  1.080
 3CT  CD1  HD1  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
 3CT  H2   N    H    104.22  3.000
 3CT  H2   N    CA   108.30  3.000
 3CT  H    N    CA   114.00  3.000
 3CT  HA   CA   C    109.00  3.000
 3CT  HA   CA   CB   109.00  3.000
 3CT  C    CA   CB   110.10  1.900
 3CT  HA   CA   N    110.00  3.000
 3CT  C    CA   N    111.00  2.800
 3CT  CB   CA   N    110.50  1.700
 3CT  HB3  CB   HB2  106.91  3.000
 3CT  HB3  CB   CG   110.12  3.000
 3CT  HB2  CB   CG   108.96  3.000
 3CT  HB3  CB   CA   108.66  3.000
 3CT  HB2  CB   CA   108.57  3.000
 3CT  CG   CB   CA   113.41  3.000
 3CT  CD1  CG   CD2  117.66  3.000
 3CT  CD2  CG   CB   121.03  3.000
 3CT  CD1  CG   CB   121.29  3.000
 3CT  HD2  CD2  CE2  119.34  3.000
 3CT  HD2  CD2  CG   119.99  3.000
 3CT  CE2  CD2  CG   120.68  3.000
 3CT  CZ   CE2  CL   118.74  3.000
 3CT  CL   CE2  CD2  119.59  3.000
 3CT  CZ   CE2  CD2  121.68  3.000
 3CT  CE1  CZ   OH   118.42  3.000
 3CT  CE1  CZ   CE2  117.60  3.000
 3CT  OH   CZ   CE2  123.98  3.000
 3CT  HH   OH   CZ   111.22  3.000
 3CT  HE1  CE1  CD1  120.44  3.000
 3CT  HE1  CE1  CZ   118.88  3.000
 3CT  CD1  CE1  CZ   120.68  3.000
 3CT  HD1  CD1  CE1  118.90  3.000
 3CT  HD1  CD1  CG   119.39  3.000
 3CT  CE1  CD1  CG   121.70  3.000
 3CT  OXT  C    O    126.81  3.000
 3CT  OXT  C    CA   115.46  3.000
 3CT  O    C    CA   120.80  1.700

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
 3CT  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 3CT  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 3CT  CONST_03  CE1  CZ   CE2  CD2    0.00   0.0  0
 3CT  CONST_04  CE1  CD1  CG   CD2    0.00   0.0  0
 3CT  CONST_05  CD1  CE1  CZ   CE2    0.00   0.0  0
 3CT  CONST_06  CD1  CG   CD2  CE2    0.00   0.0  0
 3CT  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 3CT  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 3CT  CONST_09  CL   CE2  CD2  CG   180.00   0.0  0
 3CT  CONST_10  OH   CZ   CE2  CD2  180.00   0.0  0
 3CT  CONST_11  CE1  CZ   CE2  CL   180.00   0.0  0
 3CT  CONST_12  CD1  CE1  CZ   OH   180.00   0.0  0
 3CT  CONST_13  HE1  CE1  CD1  CG   180.00   0.0  0
 3CT  CONST_14  HD1  CD1  CG   CD2  180.00   0.0  0
 3CT  CONST_15  HD2  CD2  CE2  CZ   180.00   0.0  0
 3CT  Var_01    CD1  CG   CB   CA   -97.94  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
 3CT  chir_01  CA  CB  N  C  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
 3CT  plan-1  CB   0.020
 3CT  plan-1  CG   0.020
 3CT  plan-1  CD2  0.020
 3CT  plan-1  CE2  0.020
 3CT  plan-1  CL   0.020
 3CT  plan-1  CZ   0.020
 3CT  plan-1  OH   0.020
 3CT  plan-1  CE1  0.020
 3CT  plan-1  CD1  0.020
 3CT  plan-1  HD2  0.020
 3CT  plan-1  HE1  0.020
 3CT  plan-1  HD1  0.020
 3CT  plan-2  CA   0.020
 3CT  plan-2  C    0.020
 3CT  plan-2  O    0.020
 3CT  plan-2  OXT  0.020

