# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 02:56:45 2022
#   Inital geometry file: a 76 line input string
#   Ligand name: O-ethyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(C[C@H](N)C(O)=O)cc1
#
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
 A30  A30  "O-ethyl-L-tyrosine"  L-peptide  30  15  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A30
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
 A30  C1   C  CH2   0  -0.186   7.0560  -15.4878  -3.6898
 A30  C2   C  CH3   0  -0.680   5.9727  -15.9791  -4.6205
 A30  N    N  NH2   0  -0.781  10.6028  -12.8670   3.6879
 A30  CA   C  CH1   0  -0.186   9.7926  -13.1310   2.5167
 A30  C    C  C     0   0.527   8.3132  -12.8104   2.6823
 A30  O    O  O     0  -0.435   7.6857  -12.0746   1.9627
 A30  CB   C  CH2   0  -0.508   9.9676  -14.5944   2.0853
 A30  CG   C  CR6   0   0.078   9.1348  -14.9547   0.8870
 A30  CD1  C  CR16  0  -0.289   9.5020  -14.5435  -0.3885
 A30  CD2  C  CR16  0  -0.285   7.9515  -15.6803   1.0154
 A30  CE1  C  CR16  0  -0.368   8.7276  -14.8335  -1.5052
 A30  CE2  C  CR16  0  -0.332   7.1654  -15.9796  -0.0833
 A30  CZ   C  CR6   0   0.374   7.5451  -15.5564  -1.3576
 A30  OH   O  O2    0  -0.470   6.7208  -15.8887  -2.3697
 A30  H1   H  HCH2  0   0.221   8.0259  -15.9066  -3.9798
 A30  H6   H  HCH2  0   0.221   7.1389  -14.3968  -3.7461
 A30  H3   H  HCH3  0   0.236   6.2094  -15.6793  -5.6408
 A30  H4   H  HCH3  0   0.234   5.8923  -17.0659  -4.6009
 A30  H5   H  HCH3  0   0.234   5.0028  -15.5532  -4.3631
 A30  H    H  HNH2  0   0.357  10.5396  -11.8940   3.9587
 A30  H2   H  HNH2  0   0.350  10.2858  -13.4143   4.4785
 A30  HA   H  HCH1  0   0.263  10.1486  -12.4899   1.7070
 A30  HB2  H  HCH2  0   0.251   9.7195  -15.2494   2.9247
 A30  HB3  H  HCH2  0   0.262  11.0293  -14.7404   1.8753
 A30  HD1  H  HCR6  0   0.250  10.4182  -13.9801  -0.5253
 A30  HD2  H  HCR6  0   0.249   7.6362  -16.0221   1.9944
 A30  HE1  H  HCR6  0   0.275   9.0627  -14.4904  -2.4745
 A30  HE2  H  HCR6  0   0.255   6.2508  -16.5471   0.0386
 A30  HXT  H  HOH1  0   0.478   6.8387  -13.2056   3.8058
 A30  OXT  O  OH1   0  -0.593   7.7767  -13.4367   3.7261

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
 A30  C2   C1   single    1.510  0.020  1.510
 A30  C1   OH   single    1.420  0.020  1.420
 A30  OH   CZ   single    1.347  0.020  1.347
 A30  CE1  CZ   aromatic  1.394  0.020  1.394
 A30  CE1  CD1  aromatic  1.390  0.020  1.390
 A30  CZ   CE2  aromatic  1.395  0.020  1.395
 A30  CD1  CG   aromatic  1.390  0.020  1.390
 A30  CE2  CD2  aromatic  1.384  0.020  1.384
 A30  CG   CD2  aromatic  1.394  0.020  1.394
 A30  CG   CB   single    1.503  0.020  1.503
 A30  O    C    double    1.231  0.020  1.231
 A30  CB   CA   single    1.530  0.020  1.530
 A30  C    CA   single    1.525  0.021  1.525
 A30  CA   N    single    1.458  0.019  1.458
 A30  C    OXT  single    1.330  0.020  1.330
 A30  C1   H1   single    0.970  0.020  1.090
 A30  C1   H6   single    0.970  0.020  1.090
 A30  C2   H3   single    0.970  0.020  1.090
 A30  C2   H4   single    0.970  0.020  1.090
 A30  C2   H5   single    0.970  0.020  1.090
 A30  N    H    single    0.860  0.020  0.860
 A30  N    H2   single    0.890  0.020  1.040
 A30  CA   HA   single    0.970  0.020  0.970
 A30  CB   HB2  single    0.970  0.020  1.090
 A30  CB   HB3  single    0.970  0.020  1.090
 A30  CD1  HD1  single    0.930  0.020  1.080
 A30  CD2  HD2  single    0.930  0.020  1.080
 A30  CE1  HE1  single    0.930  0.020  1.080
 A30  CE2  HE2  single    0.930  0.020  1.080
 A30  OXT  HXT  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
 A30  H6   C1   H1   107.46  3.000
 A30  H6   C1   OH   110.29  3.000
 A30  H1   C1   OH   110.32  3.000
 A30  H6   C1   C2   110.27  3.000
 A30  H1   C1   C2   110.34  3.000
 A30  OH   C1   C2   108.16  3.000
 A30  H5   C2   H4   108.64  3.000
 A30  H5   C2   H3   107.87  3.000
 A30  H4   C2   H3   107.89  3.000
 A30  H5   C2   C1   111.45  3.000
 A30  H4   C2   C1   111.48  3.000
 A30  H3   C2   C1   109.38  3.000
 A30  H2   N    H    106.93  3.000
 A30  H2   N    CA   110.96  3.000
 A30  H    N    CA   114.00  3.000
 A30  HA   CA   CB   109.00  3.000
 A30  HA   CA   C    109.00  3.000
 A30  CB   CA   C    110.10  1.900
 A30  HA   CA   N    110.00  3.000
 A30  C    CA   N    111.00  2.800
 A30  CB   CA   N    110.50  1.700
 A30  OXT  C    O    123.08  3.000
 A30  OXT  C    CA   112.21  3.000
 A30  O    C    CA   120.80  1.700
 A30  HB3  CB   HB2  106.75  3.000
 A30  HB3  CB   CG   110.69  3.000
 A30  HB2  CB   CG   110.05  3.000
 A30  HB3  CB   CA   106.99  3.000
 A30  HB2  CB   CA   109.23  3.000
 A30  CG   CB   CA   112.91  3.000
 A30  CD2  CG   CD1  117.57  3.000
 A30  CD2  CG   CB   121.44  3.000
 A30  CD1  CG   CB   120.96  3.000
 A30  HD1  CD1  CE1  118.56  3.000
 A30  HD1  CD1  CG   119.53  3.000
 A30  CE1  CD1  CG   121.91  3.000
 A30  HD2  CD2  CE2  118.93  3.000
 A30  HD2  CD2  CG   119.63  3.000
 A30  CE2  CD2  CG   121.45  3.000
 A30  HE1  CE1  CZ   121.49  3.000
 A30  HE1  CE1  CD1  118.77  3.000
 A30  CZ   CE1  CD1  119.73  3.000
 A30  HE2  CE2  CZ   119.43  3.000
 A30  HE2  CE2  CD2  120.24  3.000
 A30  CZ   CE2  CD2  120.32  3.000
 A30  OH   CZ   CE2  116.41  3.000
 A30  CE2  CZ   CE1  119.01  3.000
 A30  OH   CZ   CE1  124.58  3.000
 A30  CZ   OH   C1   118.98  3.000
 A30  HXT  OXT  C    110.04  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
 A30  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 A30  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 A30  CONST_03  CE2  CZ   CE1  CD1     0.00   0.0  0
 A30  CONST_04  CE2  CD2  CG   CD1     0.00   0.0  0
 A30  CONST_05  CE1  CZ   CE2  CD2     0.00   0.0  0
 A30  CONST_06  CE1  CD1  CG   CD2     0.00   0.0  0
 A30  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 A30  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 A30  CONST_09  OH   CZ   CE1  CD1   180.00   0.0  0
 A30  CONST_10  OH   CZ   CE2  CD2   180.00   0.0  0
 A30  CONST_11  HE1  CE1  CD1  CG    180.00   0.0  0
 A30  CONST_12  HE2  CE2  CD2  CG    180.00   0.0  0
 A30  CONST_13  HD2  CD2  CG   CD1   180.00   0.0  0
 A30  CONST_14  HD1  CD1  CG   CD2   180.00   0.0  0
 A30  CONST_15  HE2  CE2  CZ   CE1   180.00   0.0  0
 A30  CONST_16  HE1  CE1  CZ   CE2   180.00   0.0  0
 A30  CONST_17  HD1  CD1  CE1  CZ    180.00   0.0  0
 A30  CONST_18  HD2  CD2  CE2  CZ    180.00   0.0  0
 A30  CONST_19  HXT  OXT  C    CA    180.00   0.0  0
 A30  CONST_20  HXT  OXT  C    O       0.00   0.0  0
 A30  Var_01    CE1  CZ   OH   C1      0.03  30.0  2
 A30  Var_02    CE2  CZ   OH   C1   -179.88  30.0  2
 A30  Var_03    CD1  CG   CB   CA     75.76  30.0  2
 A30  Var_04    CD2  CG   CB   CA   -102.52  30.0  2
 A30  Var_05    HB2  CB   CG   CD1  -161.90  30.0  2
 A30  Var_06    HB3  CB   CG   CD1   -44.15  30.0  2
 A30  Var_07    HB2  CB   CG   CD2    19.82  30.0  2
 A30  Var_08    HB3  CB   CG   CD2   137.57  30.0  2
 A30  Var_09    CZ   OH   C1   C2   -179.77  30.0  3
 A30  Var_10    H1   C1   OH   CZ     59.46  30.0  1
 A30  Var_11    H6   C1   OH   CZ    -59.10  30.0  1
 A30  Var_12    H3   C2   C1   OH    179.85  30.0  3
 A30  Var_13    H4   C2   C1   OH    -60.91  30.0  3
 A30  Var_14    H5   C2   C1   OH     60.67  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
 A30  chir_01  CA  CB  C  N  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
 A30  plan-1  CB   0.020
 A30  plan-1  CG   0.020
 A30  plan-1  CD1  0.020
 A30  plan-1  CD2  0.020
 A30  plan-1  CE1  0.020
 A30  plan-1  CE2  0.020
 A30  plan-1  CZ   0.020
 A30  plan-1  OH   0.020
 A30  plan-1  HD1  0.020
 A30  plan-1  HD2  0.020
 A30  plan-1  HE1  0.020
 A30  plan-1  HE2  0.020
 A30  plan-2  CA   0.020
 A30  plan-2  C    0.020
 A30  plan-2  O    0.020
 A30  plan-2  HXT  0.020
 A30  plan-2  OXT  0.020

