# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 22:49:23 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: 4-[(2S)-2-amino-3-hydroxypropyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CO)Cc1ccc(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
 TYE  TYE  4-[(2S)-2-amino-3-hydroxypropyl]phenol  L-peptide  25  12  .  2019-03-22  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TYE
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
 TYE  C    C  CH2   0  -0.161  6.6773  89.6436  33.5992
 TYE  N    N  NH2   0  -0.801  6.8479  87.5508  32.3401
 TYE  O    O  OH1   0  -0.667  7.7459  90.2532  32.9135
 TYE  CA   C  CH1   0  -0.098  6.8742  88.1382  33.6727
 TYE  CB   C  CH2   0  -0.490  8.1824  87.7671  34.3824
 TYE  CG   C  CR6   0   0.090  8.2990  86.2887  34.6313
 TYE  CZ   C  CR6   0   0.336  8.4316  83.5092  35.0563
 TYE  CD1  C  CR16  0  -0.300  9.0575  85.4651  33.8023
 TYE  CD2  C  CR16  0  -0.288  7.6131  85.6845  35.6826
 TYE  CE1  C  CR16  0  -0.324  9.1280  84.0944  34.0028
 TYE  CE2  C  CR16  0  -0.367  7.6723  84.3163  35.9006
 TYE  H    H  HCH2  0   0.196  6.5872  90.0205  34.6267
 TYE  HA   H  HCH2  0   0.201  5.7154  89.8477  33.1059
 TYE  HN   H  HNH2  0   0.347  6.8960  86.5421  32.4188
 TYE  HNA  H  HNH2  0   0.341  5.9530  87.7444  31.9066
 TYE  HO   H  HOH1  0   0.451  7.6194  91.2050  32.9491
 TYE  HAA  H  HCH1  0   0.206  6.0490  87.7762  34.3083
 TYE  HB   H  HCH2  0   0.239  9.0287  88.1124  33.7856
 TYE  HBA  H  HCH2  0   0.235  8.2216  88.3052  35.3335
 TYE  HOH  H  HOH1  0   0.470  8.0004  81.8848  35.9675
 TYE  HD1  H  HCR6  0   0.247  9.6115  85.9012  32.9790
 TYE  HD2  H  HCR6  0   0.247  7.0191  86.2948  36.3535
 TYE  HE1  H  HCR6  0   0.257  9.7233  83.4753  33.3428
 TYE  HE2  H  HCR6  0   0.265  7.1288  83.8778  36.7309
 TYE  OH   O  OH1   0  -0.632  8.5285  82.1722  35.2144

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
 TYE  O    C    single    1.231  0.020  1.231
 TYE  CA   C    single    1.525  0.021  1.525
 TYE  C    H    single    0.970  0.020  1.090
 TYE  C    HA   single    0.970  0.020  1.090
 TYE  N    CA   single    1.458  0.019  1.458
 TYE  N    HN   single    0.890  0.020  1.040
 TYE  N    HNA  single    0.890  0.020  1.040
 TYE  O    HO   single    0.850  0.020  0.980
 TYE  CA   CB   single    1.530  0.020  1.530
 TYE  CA   HAA  single    0.970  0.020  1.090
 TYE  CB   CG   single    1.504  0.020  1.504
 TYE  CB   HB   single    0.970  0.020  1.090
 TYE  CB   HBA  single    0.970  0.020  1.090
 TYE  CD1  CG   aromatic  1.393  0.020  1.393
 TYE  CG   CD2  aromatic  1.393  0.020  1.393
 TYE  CZ   OH   single    1.350  0.020  1.350
 TYE  OH   HOH  single    0.850  0.020  0.980
 TYE  CE1  CZ   aromatic  1.392  0.020  1.392
 TYE  CZ   CE2  aromatic  1.393  0.020  1.393
 TYE  CD1  CE1  aromatic  1.387  0.020  1.387
 TYE  CD1  HD1  single    0.930  0.020  1.080
 TYE  CD2  CE2  aromatic  1.387  0.020  1.387
 TYE  CD2  HD2  single    0.930  0.020  1.080
 TYE  CE1  HE1  single    0.930  0.020  1.080
 TYE  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
 TYE  HA   C    H    106.51  3.000
 TYE  HA   C    CA   109.00  3.000
 TYE  H    C    CA   107.77  3.000
 TYE  HA   C    O    111.40  3.000
 TYE  H    C    O    111.67  3.000
 TYE  CA   C    O    120.80  1.700
 TYE  HNA  N    HN   105.40  3.000
 TYE  HNA  N    CA   109.29  3.000
 TYE  HN   N    CA   109.25  3.000
 TYE  HO   O    C    108.11  3.000
 TYE  HAA  CA   CB   106.98  3.000
 TYE  HAA  CA   N    112.42  3.000
 TYE  CB   CA   N    110.50  1.700
 TYE  HAA  CA   C    104.84  3.000
 TYE  CB   CA   C    110.10  1.900
 TYE  N    CA   C    111.00  2.800
 TYE  HBA  CB   HB   106.98  3.000
 TYE  HBA  CB   CG   109.70  3.000
 TYE  HB   CB   CG   109.96  3.000
 TYE  HBA  CB   CA   108.30  3.000
 TYE  HB   CB   CA   109.37  3.000
 TYE  CG   CB   CA   112.37  3.000
 TYE  CD2  CG   CD1  117.43  3.000
 TYE  CD2  CG   CB   120.87  3.000
 TYE  CD1  CG   CB   121.67  3.000
 TYE  CE2  CZ   CE1  119.20  3.000
 TYE  CE2  CZ   OH   122.82  3.000
 TYE  CE1  CZ   OH   117.98  3.000
 TYE  HD1  CD1  CE1  118.78  3.000
 TYE  HD1  CD1  CG   119.49  3.000
 TYE  CE1  CD1  CG   121.73  3.000
 TYE  HD2  CD2  CE2  118.79  3.000
 TYE  HD2  CD2  CG   119.51  3.000
 TYE  CE2  CD2  CG   121.71  3.000
 TYE  HE1  CE1  CD1  120.31  3.000
 TYE  HE1  CE1  CZ   119.73  3.000
 TYE  CD1  CE1  CZ   119.96  3.000
 TYE  HE2  CE2  CD2  119.85  3.000
 TYE  HE2  CE2  CZ   120.18  3.000
 TYE  CD2  CE2  CZ   119.97  3.000
 TYE  HOH  OH   CZ   110.34  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
 TYE  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 TYE  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 TYE  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 TYE  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 TYE  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 TYE  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 TYE  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 TYE  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 TYE  CONST_09  CD1  CE1  CZ   OH   180.00   0.0  0
 TYE  CONST_10  CD2  CE2  CZ   OH   180.00   0.0  0
 TYE  CONST_11  HE1  CE1  CD1  CG   180.00   0.0  0
 TYE  CONST_12  HE2  CE2  CD2  CG   180.00   0.0  0
 TYE  CONST_13  HD1  CD1  CE1  CZ   180.00   0.0  0
 TYE  CONST_14  HD2  CD2  CE2  CZ   180.00   0.0  0
 TYE  Var_01    CD1  CG   CB   CA    99.67  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
 TYE  chir_01  CA  C  N  CB  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
 TYE  plan-1  CB   0.020
 TYE  plan-1  CG   0.020
 TYE  plan-1  CZ   0.020
 TYE  plan-1  CD1  0.020
 TYE  plan-1  CD2  0.020
 TYE  plan-1  CE1  0.020
 TYE  plan-1  CE2  0.020
 TYE  plan-1  OH   0.020
 TYE  plan-1  HD1  0.020
 TYE  plan-1  HD2  0.020
 TYE  plan-1  HE1  0.020
 TYE  plan-1  HE2  0.020

