# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 18:32:05 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: O-methyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(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
 0A1  0A1  'O-methyl-L-tyrosine      '  L-peptide  26  14  .  2012-08-28  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_0A1
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
 0A1  N     N  NH2    0  -0.802   3.1656  24.2561  1.3696
 0A1  CA    C  CH1    0  -0.241   3.1132  25.6649  1.7296
 0A1  CB    C  CH2    0  -0.454   1.7234  26.0512  2.2241
 0A1  CG    C  CR6    0   0.093   1.2448  25.4664  3.5316
 0A1  CD1   C  CR16   0  -0.294   1.9435  24.5256  4.2764
 0A1  CE1   C  CR16   0  -0.370   1.4576  24.0352  5.4872
 0A1  CZ    C  CR6    0   0.357   0.2366  24.4800  5.9803
 0A1  OH    O  O2     0  -0.472  -0.3204  24.0678  7.1401
 0A1  CM    C  CH3    0  -0.432   0.3926  23.1448  7.9338
 0A1  CE2   C  CR16   0  -0.329  -0.4849  25.4203  5.2426
 0A1  CD2   C  CR16   0  -0.285   0.0180  25.8965  4.0463
 0A1  C     C  C      0   0.407   4.2422  26.0510  2.7200
 0A1  O     O  O      0  -0.604   5.1999  25.2571  2.8230
 0A1  OXT   O  OC    -1  -0.600   4.1180  27.1515  3.2901
 0A1  HN1   H  HNH2   0   0.329   2.7289  24.1163  0.4675
 0A1  HN2   H  HNH2   0   0.332   4.1361  23.9889  1.2741
 0A1  HA    H  HCH1   0   0.212   3.2941  26.3076  0.8491
 0A1  HBC1  H  HCH2   0   0.226   1.6820  27.1399  2.3011
 0A1  HBC2  H  HCH2   0   0.226   0.9968  25.7937  1.4444
 0A1  HD1   H  HCR6   0   0.245   2.8913  24.1492  3.9185
 0A1  HD2   H  HCR6   0   0.239  -0.5601  26.6309  3.4956
 0A1  HE1   H  HCR6   0   0.267   2.0510  23.3065  6.0236
 0A1  HE2   H  HCR6   0   0.250  -1.4371  25.7769  5.6166
 0A1  HMC1  H  HCH3   0   0.223   0.5498  22.1932  7.4180
 0A1  HMC2  H  HCH3   0   0.223   1.3649  23.5362  8.2462
 0A1  HMC3  H  HCH3   0   0.254  -0.2111  22.9640  8.8202

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
 0A1  N    CA    single    1.458  0.019  1.458
 0A1  N    HN1   single    0.890  0.020  1.040
 0A1  N    HN2   single    0.890  0.020  1.040
 0A1  CA   C     single    1.525  0.021  1.525
 0A1  CA   CB    single    1.530  0.020  1.530
 0A1  CA   HA    single    0.970  0.020  0.970
 0A1  CB   CG    single    1.510  0.020  1.510
 0A1  CB   HBC1  single    0.970  0.020  1.090
 0A1  CB   HBC2  single    0.970  0.020  1.090
 0A1  CG   CD1   aromatic  1.389  0.020  1.389
 0A1  CG   CD2   aromatic  1.398  0.020  1.398
 0A1  CD1  CE1   aromatic  1.394  0.020  1.394
 0A1  CD1  HD1   single    0.930  0.020  1.080
 0A1  CE1  CZ    aromatic  1.390  0.020  1.390
 0A1  CE1  HE1   single    0.930  0.020  1.080
 0A1  CZ   OH    single    1.351  0.020  1.351
 0A1  OH   CM    single    1.411  0.020  1.411
 0A1  CM   HMC1  single    0.970  0.020  1.090
 0A1  CM   HMC2  single    0.970  0.020  1.090
 0A1  CM   HMC3  single    0.970  0.020  1.090
 0A1  CE2  CZ    aromatic  1.396  0.020  1.396
 0A1  CE2  HE2   single    0.930  0.020  1.080
 0A1  CD2  CE2   aromatic  1.382  0.020  1.382
 0A1  CD2  HD2   single    0.930  0.020  1.080
 0A1  C    OXT   deloc     1.246  0.020  1.246
 0A1  C    O     deloc     1.231  0.020  1.231

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
 0A1  HN2   N    HN1   107.07  3.000
 0A1  HN2   N    CA    108.29  3.000
 0A1  HN1   N    CA    109.81  3.000
 0A1  HA    CA   C     109.00  3.000
 0A1  HA    CA   CB    109.00  3.000
 0A1  C     CA   CB    110.10  1.900
 0A1  HA    CA   N     110.00  3.000
 0A1  CB    CA   N     110.50  1.700
 0A1  C     CA   N     111.00  2.800
 0A1  HBC2  CB   HBC1  105.02  3.000
 0A1  HBC2  CB   CG    108.35  3.000
 0A1  HBC1  CB   CG    108.24  3.000
 0A1  HBC2  CB   CA    108.29  3.000
 0A1  HBC1  CB   CA    108.05  3.000
 0A1  CG    CB   CA    118.13  3.000
 0A1  CD2   CG   CD1   116.91  3.000
 0A1  CD2   CG   CB    118.53  3.000
 0A1  CD1   CG   CB    124.56  3.000
 0A1  HD1   CD1  CE1   118.09  3.000
 0A1  HD1   CD1  CG    119.98  3.000
 0A1  CE1   CD1  CG    121.93  3.000
 0A1  HE1   CE1  CZ    121.42  3.000
 0A1  HE1   CE1  CD1   118.45  3.000
 0A1  CZ    CE1  CD1   120.13  3.000
 0A1  CE2   CZ   OH    116.50  3.000
 0A1  CE2   CZ   CE1   118.82  3.000
 0A1  OH    CZ   CE1   124.69  3.000
 0A1  CM    OH   CZ    118.31  3.000
 0A1  HMC3  CM   HMC2  108.67  3.000
 0A1  HMC3  CM   HMC1  108.64  3.000
 0A1  HMC2  CM   HMC1  108.56  3.000
 0A1  HMC3  CM   OH    106.66  3.000
 0A1  HMC2  CM   OH    112.07  3.000
 0A1  HMC1  CM   OH    112.12  3.000
 0A1  HE2   CE2  CD2   120.33  3.000
 0A1  CD2   CE2  CZ    120.09  3.000
 0A1  HE2   CE2  CZ    119.57  3.000
 0A1  HD2   CD2  CE2   118.60  3.000
 0A1  HD2   CD2  CG    119.27  3.000
 0A1  CE2   CD2  CG    122.13  3.000
 0A1  OXT   C    O     126.92  3.000
 0A1  O     C    CA    120.80  1.700
 0A1  OXT   C    CA    116.08  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
 0A1  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 0A1  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 0A1  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 0A1  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 0A1  CONST_05  CD2   CG   CD1  CE1     0.00   0.0  0
 0A1  CONST_06  CD2   CE2  CZ   CE1     0.00   0.0  0
 0A1  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 0A1  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 0A1  CONST_09  OH    CZ   CE1  CD1   180.00   0.0  0
 0A1  CONST_10  CD2   CE2  CZ   OH    180.00   0.0  0
 0A1  CONST_11  HE1   CE1  CD1  CG    180.00   0.0  0
 0A1  CONST_12  HE2   CE2  CD2  CG    180.00   0.0  0
 0A1  CONST_13  HD2   CD2  CG   CD1   180.00   0.0  0
 0A1  CONST_14  HD1   CD1  CE1  CZ    180.00   0.0  0
 0A1  Var_01    CD1   CG   CB   CA     -4.67  30.0  2
 0A1  Var_02    CE2   CZ   OH   CM   -178.34  30.0  2
 0A1  Var_03    HMC1  CM   OH   CZ    -62.45  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
 0A1  chir_01  CA  N  C  CB  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
 0A1  plan-1  CB   0.020
 0A1  plan-1  CG   0.020
 0A1  plan-1  CD1  0.020
 0A1  plan-1  CE1  0.020
 0A1  plan-1  CZ   0.020
 0A1  plan-1  OH   0.020
 0A1  plan-1  CE2  0.020
 0A1  plan-1  CD2  0.020
 0A1  plan-1  HD1  0.020
 0A1  plan-1  HD2  0.020
 0A1  plan-1  HE1  0.020
 0A1  plan-1  HE2  0.020
 0A1  plan-2  CA   0.020
 0A1  plan-2  C    0.020
 0A1  plan-2  O    0.020
 0A1  plan-2  OXT  0.020

