# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 10:13:39 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: (betaR)-beta-hydroxy-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@H](O)c1ccc(O)cc1)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
 OMX  OMX  (betaR)-beta-hydroxy-L-tyrosine  L-peptide  24  14  .  2012-08-28  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OMX
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
 OMX  N    N  NH2    0  -0.813  22.7269  5.2792   -5.1601
 OMX  CA   C  CH1    0  -0.229  23.8264  6.2141   -5.0105
 OMX  C    C  C      0   0.411  23.8938  6.8145   -3.5771
 OMX  O    O  O      0  -0.592  23.1014  6.3584   -2.7299
 OMX  CB   C  CH1    0   0.029  23.7457  7.3391   -6.0501
 OMX  OC   O  OH1    0  -0.665  22.5808  8.0866   -5.7887
 OMX  CG   C  C      0   0.052  23.7777  6.7928   -7.4587
 OMX  CD1  C  C1     0  -0.294  22.6190  6.5415   -8.1881
 OMX  CD2  C  C1     0  -0.290  24.9959  6.4917   -8.0595
 OMX  CE1  C  C1     0  -0.323  22.6708  6.0151   -9.4701
 OMX  CE2  C  C1     0  -0.368  25.0673  5.9570   -9.3374
 OMX  CZ   C  C      0   0.334  23.8983  5.7166  -10.0552
 OMX  OH   O  OH1    0  -0.634  23.8962  5.2090  -11.3071
 OMX  OXT  O  OC    -1  -0.607  24.7670  7.6848   -3.3965
 OMX  HN1  H  HNH2   0   0.331  23.0082  4.4845   -5.7162
 OMX  HN2  H  HNH2   0   0.335  22.4848  4.9379   -4.2394
 OMX  HA   H  HCH1   0   0.212  24.8020  5.7302   -5.1728
 OMX  HB   H  HCH1   0   0.201  24.6414  7.9588   -5.9135
 OMX  HC   H  HOH1   0   0.443  22.5755  8.8496   -6.3749
 OMX  HD1  H  H      0   0.239  21.6524  6.7664   -7.7566
 OMX  HD2  H  H      0   0.243  25.9194  6.6824   -7.5234
 OMX  HE1  H  H      0   0.252  21.7565  5.8333  -10.0222
 OMX  HE2  H  H      0   0.262  26.0344  5.7372   -9.7768
 OMX  HH   H  HOH1   0   0.469  24.7983  5.0514  -11.6074

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
 OMX  N    CA   single    1.458  0.019  1.458
 OMX  CA   C    single    1.525  0.021  1.525
 OMX  CA   CB   single    1.530  0.020  1.530
 OMX  C    O    deloc     1.231  0.020  1.231
 OMX  C    OXT  deloc     1.246  0.020  1.246
 OMX  CB   OC   single    1.409  0.020  1.409
 OMX  CB   CG   single    1.511  0.020  1.511
 OMX  CG   CD1  aromatic  1.392  0.020  1.392
 OMX  CG   CD2  aromatic  1.391  0.020  1.391
 OMX  CD1  CE1  aromatic  1.387  0.020  1.387
 OMX  CD2  CE2  aromatic  1.387  0.020  1.387
 OMX  CE1  CZ   aromatic  1.392  0.020  1.392
 OMX  CE2  CZ   aromatic  1.393  0.020  1.393
 OMX  CZ   OH   single    1.351  0.020  1.351
 OMX  N    HN1  single    0.890  0.020  1.040
 OMX  N    HN2  single    0.890  0.020  1.040
 OMX  CA   HA   single    0.970  0.020  0.970
 OMX  CB   HB   single    0.970  0.020  1.090
 OMX  OC   HC   single    0.850  0.020  0.980
 OMX  CD1  HD1  single    0.930  0.020  1.080
 OMX  CD2  HD2  single    0.930  0.020  1.080
 OMX  CE1  HE1  single    0.930  0.020  1.080
 OMX  CE2  HE2  single    0.930  0.020  1.080
 OMX  OH   HH   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
 OMX  HN2  N    HN1  107.60  3.000
 OMX  HN2  N    CA   107.75  3.000
 OMX  HN1  N    CA   110.66  3.000
 OMX  HA   CA   CB   109.00  3.000
 OMX  HA   CA   C    109.00  3.000
 OMX  CB   CA   C    110.10  1.900
 OMX  HA   CA   N    110.00  3.000
 OMX  CB   CA   N    110.50  1.700
 OMX  C    CA   N    111.00  2.800
 OMX  OXT  C    O    127.06  3.000
 OMX  OXT  C    CA   115.69  3.000
 OMX  O    C    CA   120.80  1.700
 OMX  HB   CB   CG   107.63  3.000
 OMX  HB   CB   OC   110.62  3.000
 OMX  CG   CB   OC   112.48  3.000
 OMX  HB   CB   CA   106.66  3.000
 OMX  CG   CB   CA   111.44  3.000
 OMX  OC   CB   CA   107.87  3.000
 OMX  HC   OC   CB   108.19  3.000
 OMX  CD2  CG   CD1  117.61  3.000
 OMX  CD2  CG   CB   119.95  3.000
 OMX  CD1  CG   CB   122.41  3.000
 OMX  HD1  CD1  CE1  118.75  3.000
 OMX  HD1  CD1  CG   119.80  3.000
 OMX  CE1  CD1  CG   121.45  3.000
 OMX  HD2  CD2  CE2  118.64  3.000
 OMX  HD2  CD2  CG   119.60  3.000
 OMX  CE2  CD2  CG   121.76  3.000
 OMX  HE1  CE1  CZ   119.60  3.000
 OMX  HE1  CE1  CD1  120.21  3.000
 OMX  CZ   CE1  CD1  120.19  3.000
 OMX  HE2  CE2  CZ   120.31  3.000
 OMX  HE2  CE2  CD2  119.81  3.000
 OMX  CZ   CE2  CD2  119.88  3.000
 OMX  OH   CZ   CE2  122.95  3.000
 OMX  OH   CZ   CE1  117.95  3.000
 OMX  CE2  CZ   CE1  119.11  3.000
 OMX  HH   OH   CZ   110.41  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
 OMX  CONST_01  CZ   CE1  CD1  CG     0.00  0.0  0
 OMX  CONST_02  CZ   CE2  CD2  CG     0.00  0.0  0
 OMX  CONST_03  CE2  CD2  CG   CD1    0.00  0.0  0
 OMX  CONST_04  CE2  CZ   CE1  CD1    0.00  0.0  0
 OMX  CONST_05  CE1  CD1  CG   CD2    0.00  0.0  0
 OMX  CONST_06  CE1  CZ   CE2  CD2    0.00  0.0  0
 OMX  CONST_07  CE1  CD1  CG   CB   180.00  0.0  0
 OMX  CONST_08  CE2  CD2  CG   CB   180.00  0.0  0
 OMX  CONST_09  OH   CZ   CE1  CD1  180.00  0.0  0
 OMX  CONST_10  OH   CZ   CE2  CD2  180.00  0.0  0
 OMX  CONST_11  HE1  CE1  CD1  CG   180.00  0.0  0
 OMX  CONST_12  HE2  CE2  CD2  CG   180.00  0.0  0
 OMX  CONST_13  HD2  CD2  CG   CD1  180.00  0.0  0
 OMX  CONST_14  HD1  CD1  CG   CD2  180.00  0.0  0

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
 OMX  chir_01  CA  N   C   CB  positiv
 OMX  chir_02  CB  OC  CA  CG  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
 OMX  plan-1  CB   0.020
 OMX  plan-1  CG   0.020
 OMX  plan-1  CD1  0.020
 OMX  plan-1  CD2  0.020
 OMX  plan-1  CE1  0.020
 OMX  plan-1  CE2  0.020
 OMX  plan-1  CZ   0.020
 OMX  plan-1  OH   0.020
 OMX  plan-1  HD1  0.020
 OMX  plan-1  HD2  0.020
 OMX  plan-1  HE1  0.020
 OMX  plan-1  HE2  0.020
 OMX  plan-2  CA   0.020
 OMX  plan-2  C    0.020
 OMX  plan-2  O    0.020
 OMX  plan-2  OXT  0.020

