# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 04:14:25 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-(1H-pyrazol-1-yl)-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(O)c(c1)n2cccn2)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
 0WZ  0WZ  3-(1H-pyrazol-1-yl)-L-tyrosine  L-peptide  30  18  .  2022-09-22  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_0WZ
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
 0WZ  C4   C  CR15   0  -0.510  -4.5950  -1.5177   0.2957
 0WZ  C3   C  CR15   0   0.043  -3.9037  -0.3524   0.5124
 0WZ  N2   N  NR5    0  -0.372  -2.6815  -0.5157  -0.0411
 0WZ  C5   C  CR15   0  -0.050  -3.6881  -2.3337  -0.4032
 0WZ  N1   N  N      0  -0.285  -2.5379  -1.7211  -0.5991
 0WZ  N    N  NH2    0  -0.772   2.2283  -1.4083  -0.9122
 0WZ  CA   C  CH1    0  -0.202   2.9304  -0.2779  -0.3345
 0WZ  CB   C  CH2    0  -0.528   2.1079   0.3204   0.8174
 0WZ  CG   C  CR6    0   0.150   0.7519   0.8023   0.3930
 0WZ  CD1  C  CR16   0  -0.308   0.5558   2.1167  -0.0198
 0WZ  CE1  C  CR16   0  -0.367  -0.6867   2.5684  -0.4371
 0WZ  CZ   C  CR6    0   0.306  -1.7796   1.7092  -0.4574
 0WZ  OH   O  OH1    0  -0.623  -3.0037   2.0892  -0.8693
 0WZ  CE2  C  CR6    0   0.267  -1.5976   0.3914  -0.0313
 0WZ  CD2  C  CR16   0  -0.327  -0.3473  -0.0474   0.3793
 0WZ  C    C  C      0   0.381   4.3708  -0.5640   0.1662
 0WZ  O1   O  O      0  -0.604   4.7493  -1.7510   0.1923
 0WZ  H1   H  HCR5   0   0.265  -5.6024  -1.7478   0.5987
 0WZ  H2   H  HCR5   0   0.292  -4.1837   0.5534   1.0233
 0WZ  H3   H  HCR5   0   0.262  -3.8373  -3.3375  -0.7712
 0WZ  H7   H  HCH1   0   0.219   3.0074   0.4936  -1.1105
 0WZ  H8   H  HCH2   0   0.234   2.0033  -0.4340   1.6046
 0WZ  H9   H  HCH2   0   0.244   2.6717   1.1483   1.2484
 0WZ  H10  H  HCR6   0   0.252   1.3878   2.8107  -0.0139
 0WZ  H11  H  HCR6   0   0.273  -0.8083   3.5969  -0.7581
 0WZ  H12  H  HOH1   0   0.479  -2.9882   3.0121  -1.1465
 0WZ  H13  H  HCR6   0   0.251  -0.2397  -1.0752   0.7006
 0WZ  OXT  O  OC    -1  -0.623   5.0351   0.4359   0.5118
 0WZ  H4   H  HNH2   0   0.334   2.7681  -1.7561  -1.6955
 0WZ  H5   H  HNH2   0   0.322   2.2392  -2.1686  -0.2415

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
 0WZ  CE1  CD1  aromatic  1.386  0.020  1.386
 0WZ  CE1  CZ   aromatic  1.390  0.020  1.390
 0WZ  CD1  CG   aromatic  1.392  0.020  1.392
 0WZ  OH   CZ   single    1.346  0.020  1.346
 0WZ  CZ   CE2  aromatic  1.397  0.020  1.397
 0WZ  CG   CB   single    1.500  0.020  1.500
 0WZ  CG   CD2  aromatic  1.389  0.020  1.389
 0WZ  CE2  CD2  aromatic  1.387  0.020  1.387
 0WZ  CE2  N2   single    1.413  0.020  1.413
 0WZ  CB   CA   single    1.530  0.020  1.530
 0WZ  N2   N1   aromatic  1.336  0.020  1.336
 0WZ  N2   C3   aromatic  1.352  0.020  1.352
 0WZ  N1   C5   aromatic  1.318  0.020  1.318
 0WZ  O1   C    deloc     1.246  0.020  1.246
 0WZ  C3   C4   aromatic  1.372  0.020  1.372
 0WZ  N    CA   single    1.458  0.019  1.458
 0WZ  C5   C4   aromatic  1.406  0.020  1.406
 0WZ  CA   C    single    1.525  0.021  1.525
 0WZ  C4   H1   single    0.930  0.020  1.080
 0WZ  C3   H2   single    0.930  0.020  1.080
 0WZ  C5   H3   single    0.930  0.020  1.080
 0WZ  N    H4   single    0.890  0.020  1.040
 0WZ  N    H5   single    0.890  0.020  1.040
 0WZ  CA   H7   single    0.970  0.020  1.090
 0WZ  CB   H8   single    0.970  0.020  1.090
 0WZ  CB   H9   single    0.970  0.020  1.090
 0WZ  CD1  H10  single    0.930  0.020  1.080
 0WZ  CE1  H11  single    0.930  0.020  1.080
 0WZ  OH   H12  single    0.850  0.020  0.980
 0WZ  CD2  H13  single    0.930  0.020  1.080
 0WZ  C    OXT  deloc     1.249  0.020  1.249

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
 0WZ  H1   C4   C5   128.26  3.000
 0WZ  H1   C4   C3   127.47  3.000
 0WZ  C5   C4   C3   104.26  3.000
 0WZ  H2   C3   N2   122.07  3.000
 0WZ  H2   C3   C4   131.16  3.000
 0WZ  N2   C3   C4   106.75  3.000
 0WZ  CE2  N2   N1   119.97  3.000
 0WZ  N1   N2   C3   112.17  3.000
 0WZ  CE2  N2   C3   127.81  3.000
 0WZ  H3   C5   N1   120.14  3.000
 0WZ  H3   C5   C4   128.31  3.000
 0WZ  N1   C5   C4   111.54  3.000
 0WZ  C5   N1   N2   105.27  3.000
 0WZ  H5   N    H4   104.38  3.000
 0WZ  H5   N    CA   108.40  3.000
 0WZ  H4   N    CA   108.52  3.000
 0WZ  H7   CA   C    107.03  3.000
 0WZ  H7   CA   CB   107.09  3.000
 0WZ  C    CA   CB   110.10  1.900
 0WZ  H7   CA   N    107.47  3.000
 0WZ  C    CA   N    111.00  2.800
 0WZ  CB   CA   N    110.50  1.700
 0WZ  H9   CB   H8   106.75  3.000
 0WZ  H9   CB   CG   109.59  3.000
 0WZ  H8   CB   CG   109.77  3.000
 0WZ  H9   CB   CA   108.37  3.000
 0WZ  H8   CB   CA   108.76  3.000
 0WZ  CG   CB   CA   113.38  3.000
 0WZ  CD2  CG   CD1  117.59  3.000
 0WZ  CD2  CG   CB   121.42  3.000
 0WZ  CD1  CG   CB   120.98  3.000
 0WZ  H10  CD1  CE1  118.76  3.000
 0WZ  H10  CD1  CG   119.67  3.000
 0WZ  CE1  CD1  CG   121.56  3.000
 0WZ  H11  CE1  CZ   119.58  3.000
 0WZ  H11  CE1  CD1  119.92  3.000
 0WZ  CZ   CE1  CD1  120.50  3.000
 0WZ  CE2  CZ   OH   118.56  3.000
 0WZ  CE2  CZ   CE1  118.43  3.000
 0WZ  OH   CZ   CE1  123.01  3.000
 0WZ  H12  OH   CZ   110.10  3.000
 0WZ  CD2  CE2  CZ   120.41  3.000
 0WZ  CD2  CE2  N2   119.35  3.000
 0WZ  CZ   CE2  N2   120.23  3.000
 0WZ  H13  CD2  CE2  118.55  3.000
 0WZ  H13  CD2  CG   119.95  3.000
 0WZ  CE2  CD2  CG   121.50  3.000
 0WZ  OXT  C    O1   126.52  3.000
 0WZ  OXT  C    CA   115.81  3.000
 0WZ  O1   C    CA   117.67  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
 0WZ  CONST_01  CE2  N2   C3   C4   180.00   0.0  0
 0WZ  CONST_02  N1   N2   C3   C4     0.00   0.0  0
 0WZ  CONST_03  N2   N1   C5   C4     0.00   0.0  0
 0WZ  CONST_06  C5   N1   N2   C3     0.00   0.0  0
 0WZ  CONST_07  N1   C5   C4   C3     0.00   0.0  0
 0WZ  CONST_08  CE1  CZ   CE2  N2   180.00   0.0  0
 0WZ  CONST_09  CG   CD2  CE2  N2   180.00   0.0  0
 0WZ  CONST_10  C5   C4   C3   N2     0.00   0.0  0
 0WZ  CONST_11  CE2  N2   N1   C5   180.00   0.0  0
 0WZ  CONST_14  CZ   CE1  CD1  CG     0.00   0.0  0
 0WZ  CONST_15  CZ   CE2  CD2  CG     0.00   0.0  0
 0WZ  CONST_16  CE2  CZ   CE1  CD1    0.00   0.0  0
 0WZ  CONST_17  CE2  CD2  CG   CD1    0.00   0.0  0
 0WZ  CONST_18  CD2  CG   CD1  CE1    0.00   0.0  0
 0WZ  CONST_19  CD2  CE2  CZ   CE1    0.00   0.0  0
 0WZ  CONST_20  OH   CZ   CE2  N2     0.00   0.0  0
 0WZ  CONST_21  CE1  CD1  CG   CB   180.00   0.0  0
 0WZ  CONST_22  CE2  CD2  CG   CB   180.00   0.0  0
 0WZ  CONST_23  OH   CZ   CE1  CD1  180.00   0.0  0
 0WZ  CONST_24  CD2  CE2  CZ   OH   180.00   0.0  0
 0WZ  CONST_25  H3   C5   C4   C3   180.00   0.0  0
 0WZ  CONST_26  H13  CD2  CE2  N2     0.00   0.0  0
 0WZ  CONST_27  H1   C4   C3   N2   180.00   0.0  0
 0WZ  CONST_28  H2   C3   C4   C5   180.00   0.0  0
 0WZ  CONST_29  H11  CE1  CD1  CG   180.00   0.0  0
 0WZ  CONST_30  H10  CD1  CE1  CZ   180.00   0.0  0
 0WZ  Var_01    CD1  CG   CB   CA   -91.21  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
 0WZ  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
 0WZ  plan-1  C4   0.020
 0WZ  plan-1  C3   0.020
 0WZ  plan-1  N2   0.020
 0WZ  plan-1  C5   0.020
 0WZ  plan-1  N1   0.020
 0WZ  plan-1  CE2  0.020
 0WZ  plan-1  H1   0.020
 0WZ  plan-1  H2   0.020
 0WZ  plan-1  H3   0.020
 0WZ  plan-2  N2   0.020
 0WZ  plan-2  CB   0.020
 0WZ  plan-2  CG   0.020
 0WZ  plan-2  CD1  0.020
 0WZ  plan-2  CE1  0.020
 0WZ  plan-2  CZ   0.020
 0WZ  plan-2  OH   0.020
 0WZ  plan-2  CE2  0.020
 0WZ  plan-2  CD2  0.020
 0WZ  plan-2  H10  0.020
 0WZ  plan-2  H11  0.020
 0WZ  plan-2  H13  0.020
 0WZ  plan-3  CA   0.020
 0WZ  plan-3  C    0.020
 0WZ  plan-3  O1   0.020
 0WZ  plan-3  OXT  0.020

