# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 06:27:29 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  29  15  .  2022-09-16  2022-09-16
;
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  -0.184   7.0576  -15.4700  -3.6249
 A30  C2   C  CH3    0  -0.680   5.9660  -15.9534  -4.5503
 A30  N    N  NH2    0  -0.794  10.5706  -12.9212   3.7942
 A30  CA   C  CH1    0  -0.188   9.7804  -13.1470   2.5861
 A30  C    C  C      0   0.396   8.2704  -12.8632   2.7639
 A30  O    O  O      0  -0.607   7.7249  -12.1095   1.9344
 A30  CB   C  CH2    0  -0.492   9.9960  -14.6009   2.1434
 A30  CG   C  CR6    0   0.102   9.1818  -14.9803   0.9400
 A30  CD1  C  CR16   0  -0.299   9.5309  -14.5493  -0.3340
 A30  CD2  C  CR16   0  -0.285   8.0229  -15.7457   1.0614
 A30  CE1  C  CR16   0  -0.370   8.7587  -14.8481  -1.4515
 A30  CE2  C  CR16   0  -0.335   7.2405  -16.0575  -0.0365
 A30  CZ   C  CR6    0   0.366   7.5979  -15.6045  -1.3067
 A30  OH   O  O2     0  -0.472   6.7721  -15.9439  -2.3184
 A30  H1   H  HCH2   0   0.219   8.0323  -15.8404  -3.9615
 A30  H6   H  HCH2   0   0.219   7.1027  -14.3752  -3.6313
 A30  H3   H  HCH3   0   0.235   6.1645  -15.5989  -5.5613
 A30  H4   H  HCH3   0   0.233   5.9212  -17.0422  -4.5805
 A30  H5   H  HCH3   0   0.233   4.9900  -15.5734  -4.2484
 A30  H    H  HNH2   0   0.335  10.5392  -11.9361   4.0307
 A30  H2   H  HNH2   0   0.324  10.0932  -13.3887   4.5579
 A30  HA   H  HCH1   0   0.199  10.1732  -12.4912   1.8027
 A30  HB2  H  HCH2   0   0.223   9.7416  -15.2610   2.9775
 A30  HB3  H  HCH2   0   0.230  11.0615  -14.7445   1.9441
 A30  HD1  H  HCR6   0   0.243  10.4283  -13.9558  -0.4691
 A30  HD2  H  HCR6   0   0.240   7.7208  -16.1013   2.0394
 A30  HE1  H  HCR6   0   0.270   9.0778  -14.4832  -2.4185
 A30  HE2  H  HCR6   0   0.250   6.3437  -16.6534   0.0833
 A30  OXT  O  OC    -1  -0.614   7.7246  -13.4285   3.7372

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    1.511  0.020  1.511
 A30  C1   OH   single    1.419  0.020  1.419
 A30  OH   CZ   single    1.349  0.020  1.349
 A30  CE1  CZ   aromatic  1.393  0.020  1.393
 A30  CE1  CD1  aromatic  1.391  0.020  1.391
 A30  CZ   CE2  aromatic  1.395  0.020  1.395
 A30  CD1  CG   aromatic  1.389  0.020  1.389
 A30  CE2  CD2  aromatic  1.384  0.020  1.384
 A30  CG   CD2  aromatic  1.394  0.020  1.394
 A30  CG   CB   single    1.502  0.020  1.502
 A30  O    C    deloc     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  deloc     1.251  0.020  1.251
 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

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   107.42  3.000
 A30  H6   C1   OH   110.33  3.000
 A30  H1   C1   OH   110.42  3.000
 A30  H6   C1   C2   110.24  3.000
 A30  H1   C1   C2   110.27  3.000
 A30  OH   C1   C2   108.17  3.000
 A30  H5   C2   H4   108.61  3.000
 A30  H5   C2   H3   107.86  3.000
 A30  H4   C2   H3   107.86  3.000
 A30  H5   C2   C1   111.45  3.000
 A30  H4   C2   C1   111.49  3.000
 A30  H3   C2   C1   109.43  3.000
 A30  H2   N    H    104.93  3.000
 A30  H2   N    CA   107.25  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    126.87  3.000
 A30  OXT  C    CA   115.63  3.000
 A30  O    C    CA   120.80  1.700
 A30  HB3  CB   HB2  106.64  3.000
 A30  HB3  CB   CG   110.43  3.000
 A30  HB2  CB   CG   109.43  3.000
 A30  HB3  CB   CA   108.29  3.000
 A30  HB2  CB   CA   108.60  3.000
 A30  CG   CB   CA   113.22  3.000
 A30  CD2  CG   CD1  117.32  3.000
 A30  CD2  CG   CB   121.31  3.000
 A30  CD1  CG   CB   121.35  3.000
 A30  HD1  CD1  CE1  118.48  3.000
 A30  HD1  CD1  CG   119.47  3.000
 A30  CE1  CD1  CG   122.05  3.000
 A30  HD2  CD2  CE2  118.98  3.000
 A30  HD2  CD2  CG   119.38  3.000
 A30  CE2  CD2  CG   121.64  3.000
 A30  HE1  CE1  CZ   121.46  3.000
 A30  HE1  CE1  CD1  118.82  3.000
 A30  CZ   CE1  CD1  119.72  3.000
 A30  HE2  CE2  CZ   119.43  3.000
 A30  HE2  CE2  CD2  120.28  3.000
 A30  CZ   CE2  CD2  120.29  3.000
 A30  OH   CZ   CE2  116.38  3.000
 A30  CE2  CZ   CE1  118.97  3.000
 A30  OH   CZ   CE1  124.65  3.000
 A30  CZ   OH   C1   118.90  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  Var_01    CE1  CZ   OH   C1     -2.37  30.0  2
 A30  Var_02    CE2  CZ   OH   C1    177.69  30.0  2
 A30  Var_03    CD1  CG   CB   CA     75.30  30.0  3
 A30  Var_04    CD2  CG   CB   CA   -102.75  30.0  3
 A30  Var_05    HB2  CB   CG   CD1  -163.41  30.0  2
 A30  Var_06    HB3  CB   CG   CD1   -46.31  30.0  2
 A30  Var_07    HB2  CB   CG   CD2    18.54  30.0  2
 A30  Var_08    HB3  CB   CG   CD2   135.64  30.0  2
 A30  Var_09    CZ   OH   C1   C2   -178.25  30.0  3
 A30  Var_10    H1   C1   OH   CZ     61.00  30.0  1
 A30  Var_11    H6   C1   OH   CZ    -57.59  30.0  1
 A30  Var_12    H3   C2   C1   OH    179.91  30.0  3
 A30  Var_13    H4   C2   C1   OH    -60.85  30.0  3
 A30  Var_14    H5   C2   C1   OH     60.70  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  OXT  0.020

