# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:50:00 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(O)=O)Cc2ccccc2
#
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
 22G  22G  N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine  L-peptide  44  23  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_22G
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
 22G  CD1  C  CR16   0  -0.302  -3.0110   1.0299  -1.4430
 22G  CE1  C  CR16   0  -0.369  -3.2181   2.3992  -1.3329
 22G  CZ   C  CR6    0   0.335  -3.8253   2.9192  -0.1952
 22G  OH   O  OH1    0  -0.636  -4.0565   4.2390  -0.0265
 22G  CE2  C  CR16   0  -0.323  -4.2216   2.0524   0.8222
 22G  CD2  C  CR16   0  -0.288  -4.0033   0.6911   0.6948
 22G  CG   C  CR6    0   0.083  -3.3939   0.1483  -0.4366
 22G  CB   C  CH2    0  -0.517  -3.1199  -1.3272  -0.5326
 22G  CA   C  CH1    0  -0.161  -1.8843  -1.7640   0.2739
 22G  C1   C  C      0   0.401  -1.7666  -3.3052   0.1923
 22G  O    O  O      0  -0.596  -0.8565  -3.7960  -0.4987
 22G  NAA  N  NH1    0  -0.601  -0.7147  -1.0672  -0.2192
 22G  CAN  C  CH2    0  -0.257   0.4321  -1.1515   0.6594
 22G  CAU  C  CH1    0  -0.114   1.6183  -0.3515   0.1156
 22G  N    N  NH2    0  -0.782   1.3434   1.0544  -0.1353
 22G  CAO  C  CH2    0  -0.514   2.7991  -0.4725   1.0853
 22G  CAS  C  CR6    0   0.169   4.0709   0.1102   0.5417
 22G  CAH  C  CR16   0  -0.315   4.4885   1.3924   0.8889
 22G  CAF  C  CR16   0  -0.244   5.6579   1.9298   0.3665
 22G  CAE  C  CR16   0  -0.277   6.4293   1.1921  -0.5221
 22G  CAG  C  CR16   0  -0.241   6.0227  -0.0874  -0.8794
 22G  CAI  C  CR16   0  -0.312   4.8552  -0.6203  -0.3494
 22G  H1   H  HCR6   0   0.254  -2.5394   0.6431  -2.3391
 22G  H2   H  HCR6   0   0.266  -2.9073   3.0561  -2.1378
 22G  H3   H  HOH1   0   0.472  -3.7331   4.7334  -0.7874
 22G  H4   H  HCR6   0   0.259  -4.6997   2.4488   1.7095
 22G  H5   H  HCR6   0   0.246  -4.3192   0.0355   1.4986
 22G  H6   H  HCH2   0   0.244  -3.9798  -1.8895  -0.1657
 22G  H7   H  HCH2   0   0.234  -2.9747  -1.6074  -1.5802
 22G  H8   H  HCH1   0   0.182  -2.0816  -1.5122   1.3321
 22G  O1   O  OC    -1  -0.623  -2.6409  -3.9323   0.8273
 22G  H10  H  HNH1   0   0.323  -0.9595  -0.0873  -0.3041
 22G  H12  H  HCH2   0   0.171   0.2046  -0.7968   1.6824
 22G  H13  H  HCH2   0   0.218   0.7281  -2.1978   0.7522
 22G  H14  H  HCH1   0   0.227   1.9098  -0.7968  -0.8421
 22G  H15  H  HNH2   0   0.343   0.6840   1.1668  -0.8942
 22G  H16  H  HNH2   0   0.335   0.9307   1.4868   0.6836
 22G  H18  H  HCH2   0   0.237   2.5319   0.0190   2.0262
 22G  H19  H  HCH2   0   0.242   2.9512  -1.5293   1.3206
 22G  H20  H  HCR6   0   0.239   3.8944   1.9757   1.5819
 22G  H21  H  HCR6   0   0.249   5.9651   2.9276   0.6533
 22G  H22  H  HCR6   0   0.250   7.3411   1.6087  -0.9304
 22G  H23  H  HCR6   0   0.250   6.6171  -0.6734  -1.5688
 22G  H24  H  HCR6   0   0.242   4.5498  -1.6221  -0.6308

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
 22G  CAE  CAG  aromatic  1.389  0.020  1.389
 22G  CAE  CAF  aromatic  1.389  0.020  1.389
 22G  CAG  CAI  aromatic  1.389  0.020  1.389
 22G  CAF  CAH  aromatic  1.389  0.020  1.389
 22G  CAI  CAS  aromatic  1.394  0.020  1.394
 22G  OH   CZ   single    1.351  0.020  1.351
 22G  N    CAU  single    1.454  0.020  1.454
 22G  CAH  CAS  aromatic  1.392  0.020  1.392
 22G  CAS  CAO  single    1.501  0.020  1.501
 22G  CE1  CZ   aromatic  1.390  0.020  1.390
 22G  CE1  CD1  aromatic  1.389  0.020  1.389
 22G  CZ   CE2  aromatic  1.394  0.020  1.394
 22G  CAU  CAO  single    1.533  0.020  1.533
 22G  CAU  CAN  single    1.531  0.020  1.531
 22G  CD1  CG   aromatic  1.392  0.020  1.392
 22G  CE2  CD2  aromatic  1.385  0.020  1.385
 22G  O    C1   deloc     1.244  0.020  1.244
 22G  NAA  CAN  single    1.447  0.020  1.447
 22G  NAA  CA   single    1.448  0.020  1.448
 22G  CG   CD2  aromatic  1.395  0.020  1.395
 22G  CG   CB   single    1.504  0.020  1.504
 22G  C1   CA   single    1.548  0.020  1.548
 22G  CA   CB   single    1.521  0.033  1.521
 22G  CD1  H1   single    0.930  0.020  1.080
 22G  CE1  H2   single    0.930  0.020  1.080
 22G  OH   H3   single    0.850  0.020  0.980
 22G  CE2  H4   single    0.930  0.020  1.080
 22G  CD2  H5   single    0.930  0.020  1.080
 22G  CB   H6   single    0.970  0.020  1.090
 22G  CB   H7   single    0.970  0.020  1.090
 22G  CA   H8   single    0.970  0.020  1.090
 22G  C1   O1   deloc     1.249  0.020  1.249
 22G  NAA  H10  single    0.890  0.020  1.040
 22G  CAN  H12  single    0.970  0.020  1.090
 22G  CAN  H13  single    0.970  0.020  1.090
 22G  CAU  H14  single    0.970  0.020  1.090
 22G  N    H15  single    0.890  0.020  1.040
 22G  N    H16  single    0.890  0.020  1.040
 22G  CAO  H18  single    0.970  0.020  1.090
 22G  CAO  H19  single    0.970  0.020  1.090
 22G  CAH  H20  single    0.930  0.020  1.080
 22G  CAF  H21  single    0.930  0.020  1.080
 22G  CAE  H22  single    0.930  0.020  1.080
 22G  CAG  H23  single    0.930  0.020  1.080
 22G  CAI  H24  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
 22G  H1   CD1  CG   119.43  3.000
 22G  H1   CD1  CE1  118.83  3.000
 22G  CG   CD1  CE1  121.74  3.000
 22G  H2   CE1  CZ   120.40  3.000
 22G  H2   CE1  CD1  119.70  3.000
 22G  CZ   CE1  CD1  119.90  3.000
 22G  CE2  CZ   OH   117.89  3.000
 22G  CE2  CZ   CE1  119.26  3.000
 22G  OH   CZ   CE1  122.85  3.000
 22G  H3   OH   CZ   110.21  3.000
 22G  H4   CE2  CD2  120.32  3.000
 22G  H4   CE2  CZ   119.72  3.000
 22G  CD2  CE2  CZ   119.96  3.000
 22G  H5   CD2  CG   119.55  3.000
 22G  H5   CD2  CE2  118.71  3.000
 22G  CG   CD2  CE2  121.74  3.000
 22G  CB   CG   CD2  120.87  3.000
 22G  CB   CG   CD1  121.69  3.000
 22G  CD2  CG   CD1  117.40  3.000
 22G  H7   CB   H6   107.13  3.000
 22G  H7   CB   CA   108.82  3.000
 22G  H6   CB   CA   108.08  3.000
 22G  H7   CB   CG   109.67  3.000
 22G  H6   CB   CG   109.92  3.000
 22G  CA   CB   CG   113.04  3.000
 22G  H8   CA   NAA  111.13  3.000
 22G  H8   CA   C1   106.91  3.000
 22G  NAA  CA   C1   113.57  3.000
 22G  H8   CA   CB   107.08  3.000
 22G  C1   CA   CB   108.43  3.000
 22G  NAA  CA   CB   109.48  3.000
 22G  O1   C1   O    126.62  3.000
 22G  O1   C1   CA   114.82  3.000
 22G  O    C1   CA   118.54  3.000
 22G  H10  NAA  CAN  107.38  3.000
 22G  H10  NAA  CA   107.38  3.000
 22G  CAN  NAA  CA   113.91  3.000
 22G  H13  CAN  H12  106.53  3.000
 22G  H13  CAN  CAU  108.73  3.000
 22G  H12  CAN  CAU  108.68  3.000
 22G  H13  CAN  NAA  108.81  3.000
 22G  H12  CAN  NAA  112.32  3.000
 22G  CAU  CAN  NAA  111.59  3.000
 22G  H14  CAU  CAO  108.42  3.000
 22G  H14  CAU  N    107.00  3.000
 22G  CAO  CAU  N    109.34  3.000
 22G  H14  CAU  CAN  107.72  3.000
 22G  CAO  CAU  CAN  109.33  3.000
 22G  N    CAU  CAN  114.84  3.000
 22G  H16  N    H15  107.05  3.000
 22G  H16  N    CAU  110.48  3.000
 22G  H15  N    CAU  111.10  3.000
 22G  H19  CAO  H18  106.44  3.000
 22G  H19  CAO  CAS  109.60  3.000
 22G  H18  CAO  CAS  110.11  3.000
 22G  H19  CAO  CAU  108.64  3.000
 22G  H18  CAO  CAU  108.68  3.000
 22G  CAS  CAO  CAU  113.14  3.000
 22G  CAI  CAS  CAH  118.25  3.000
 22G  CAH  CAS  CAO  121.42  3.000
 22G  CAI  CAS  CAO  120.32  3.000
 22G  H20  CAH  CAF  119.60  3.000
 22G  H20  CAH  CAS  119.40  3.000
 22G  CAF  CAH  CAS  121.00  3.000
 22G  H21  CAF  CAE  120.09  3.000
 22G  H21  CAF  CAH  119.73  3.000
 22G  CAE  CAF  CAH  120.18  3.000
 22G  H22  CAE  CAG  120.27  3.000
 22G  H22  CAE  CAF  120.32  3.000
 22G  CAG  CAE  CAF  119.42  3.000
 22G  H23  CAG  CAI  119.80  3.000
 22G  H23  CAG  CAE  120.11  3.000
 22G  CAI  CAG  CAE  120.09  3.000
 22G  H24  CAI  CAG  119.49  3.000
 22G  H24  CAI  CAS  119.44  3.000
 22G  CAG  CAI  CAS  121.06  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
 22G  CONST_01  CE2  CZ   CE1  CD1     0.00   0.0  0
 22G  CONST_02  CE2  CD2  CG   CD1     0.00   0.0  0
 22G  CONST_03  CD2  CE2  CZ   CE1     0.00   0.0  0
 22G  CONST_04  CD2  CG   CD1  CE1     0.00   0.0  0
 22G  CONST_05  CG   CD1  CE1  CZ      0.00   0.0  0
 22G  CONST_06  CG   CD2  CE2  CZ      0.00   0.0  0
 22G  CONST_07  CAE  CAG  CAI  CAS     0.00   0.0  0
 22G  CONST_08  CAE  CAF  CAH  CAS     0.00   0.0  0
 22G  CONST_09  CAG  CAE  CAF  CAH     0.00   0.0  0
 22G  CONST_10  CAG  CAI  CAS  CAH     0.00   0.0  0
 22G  CONST_11  CAI  CAG  CAE  CAF     0.00   0.0  0
 22G  CONST_12  CAI  CAS  CAH  CAF     0.00   0.0  0
 22G  CONST_13  OH   CZ   CE1  CD1   180.00   0.0  0
 22G  CONST_14  CB   CG   CD1  CE1   180.00   0.0  0
 22G  CONST_15  CD2  CE2  CZ   OH    180.00   0.0  0
 22G  CONST_16  CB   CG   CD2  CE2   180.00   0.0  0
 22G  CONST_17  CAG  CAI  CAS  CAO   180.00   0.0  0
 22G  CONST_18  CAF  CAH  CAS  CAO   180.00   0.0  0
 22G  CONST_19  H5   CD2  CG   CD1   180.00   0.0  0
 22G  CONST_20  H4   CE2  CZ   CE1   180.00   0.0  0
 22G  CONST_21  H1   CD1  CE1  CZ    180.00   0.0  0
 22G  CONST_22  H2   CE1  CZ   CE2   180.00   0.0  0
 22G  CONST_23  H23  CAG  CAI  CAS   180.00   0.0  0
 22G  CONST_24  H21  CAF  CAH  CAS   180.00   0.0  0
 22G  CONST_25  H22  CAE  CAF  CAH   180.00   0.0  0
 22G  CONST_26  H24  CAI  CAS  CAH   180.00   0.0  0
 22G  CONST_27  H20  CAH  CAF  CAE   180.00   0.0  0
 22G  Var_01    CA   CB   CG   CD1    99.73  30.0  2
 22G  Var_02    CAI  CAS  CAO  CAU   -80.72  30.0  3
 22G  Var_03    CAU  CAN  NAA  CA   -177.71  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
 22G  chir_01  CA   NAA  C1   CB   positiv
 22G  chir_02  CAU  N    CAN  CAO  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
 22G  plan-1  CD1  0.020
 22G  plan-1  CE1  0.020
 22G  plan-1  CZ   0.020
 22G  plan-1  OH   0.020
 22G  plan-1  CE2  0.020
 22G  plan-1  CD2  0.020
 22G  plan-1  CG   0.020
 22G  plan-1  CB   0.020
 22G  plan-1  H1   0.020
 22G  plan-1  H2   0.020
 22G  plan-1  H4   0.020
 22G  plan-1  H5   0.020
 22G  plan-2  CAO  0.020
 22G  plan-2  CAS  0.020
 22G  plan-2  CAH  0.020
 22G  plan-2  CAF  0.020
 22G  plan-2  CAE  0.020
 22G  plan-2  CAG  0.020
 22G  plan-2  CAI  0.020
 22G  plan-2  H20  0.020
 22G  plan-2  H21  0.020
 22G  plan-2  H22  0.020
 22G  plan-2  H23  0.020
 22G  plan-2  H24  0.020
 22G  plan-3  CA   0.020
 22G  plan-3  C1   0.020
 22G  plan-3  O    0.020
 22G  plan-3  O1   0.020

