# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 22:32:12 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (betaR)-beta-hydroxy-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@H](O)c1ccccc1)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
 H14  H14  (betaR)-beta-hydroxy-L-phenylalanine  L-peptide  23  13  .  2016-04-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H14
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
 H14  N    N  NH2    0  -0.783  80.9978  7.3608  58.2904
 H14  CA   C  CH1    0  -0.236  80.5325  6.0045  58.5140
 H14  C    C  C      0   0.389  81.6217  4.9789  58.9434
 H14  O    O  O      0  -0.614  81.2040  3.8410  59.2411
 H14  CB   C  CH1    0   0.003  79.7913  5.4718  57.2803
 H14  OB   O  OH1    0  -0.665  80.7259  5.4128  56.2268
 H14  CG   C  CR6    0   0.101  78.5787  6.3100  56.9477
 H14  CD1  C  CR16   0  -0.304  77.3955  6.0957  57.6516
 H14  CD2  C  CR16   0  -0.317  78.5993  7.3022  55.9722
 H14  CE1  C  CR16   0  -0.240  76.2629  6.8558  57.3979
 H14  CE2  C  CR16   0  -0.241  77.4652  8.0608  55.7090
 H14  CZ   C  CR16   0  -0.272  76.2940  7.8444  56.4219
 H14  OXT  O  OC    -1  -0.594  82.8028  5.3725  58.9624
 H14  HN1  H  HNH2   0   0.336  81.2658  7.7589  59.1813
 H14  HN2  H  HNH2   0   0.325  81.8618  7.3177  57.7640
 H14  HA   H  HCH1   0   0.232  79.7904  6.0375  59.3191
 H14  HB   H  HCH1   0   0.213  79.4337  4.4661  57.5371
 H14  HOB  H  HOH1   0   0.447  80.2973  5.0235  55.4579
 H14  HD1  H  HCR6   0   0.241  77.3579  5.3195  58.4085
 H14  HD2  H  HCR6   0   0.238  79.5039  7.4857  55.4075
 H14  HE1  H  HCR6   0   0.247  75.3537  6.6712  57.9561
 H14  HE2  H  HCR6   0   0.247  77.4990  8.8276  54.9450
 H14  HZ   H  HCR6   0   0.247  75.4117  8.4367  56.2159

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
 H14  N    CA   single    1.458  0.019  1.458
 H14  CA   C    single    1.525  0.021  1.525
 H14  CA   CB   single    1.530  0.020  1.530
 H14  C    O    deloc     1.231  0.020  1.231
 H14  CB   OB   single    1.410  0.020  1.410
 H14  CB   CG   single    1.511  0.020  1.511
 H14  CG   CD1  aromatic  1.393  0.020  1.393
 H14  CG   CD2  aromatic  1.392  0.020  1.392
 H14  CD1  CE1  aromatic  1.387  0.020  1.387
 H14  CD2  CE2  aromatic  1.390  0.020  1.390
 H14  CE1  CZ   aromatic  1.390  0.020  1.390
 H14  CE2  CZ   aromatic  1.388  0.020  1.388
 H14  C    OXT  deloc     1.245  0.020  1.245
 H14  N    HN1  single    0.890  0.020  1.040
 H14  N    HN2  single    0.890  0.020  1.040
 H14  CA   HA   single    0.970  0.020  0.970
 H14  CB   HB   single    0.970  0.020  1.090
 H14  OB   HOB  single    0.850  0.020  0.980
 H14  CD1  HD1  single    0.930  0.020  1.080
 H14  CD2  HD2  single    0.930  0.020  1.080
 H14  CE1  HE1  single    0.930  0.020  1.080
 H14  CE2  HE2  single    0.930  0.020  1.080
 H14  CZ   HZ   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
 H14  HN2  N    HN1  104.39  3.000
 H14  HN2  N    CA   108.29  3.000
 H14  HN1  N    CA   108.48  3.000
 H14  HA   CA   CB   109.00  3.000
 H14  HA   CA   C    109.00  3.000
 H14  CB   CA   C    110.10  1.900
 H14  HA   CA   N    110.00  3.000
 H14  CB   CA   N    110.50  1.700
 H14  C    CA   N    111.00  2.800
 H14  OXT  C    O    127.01  3.000
 H14  OXT  C    CA   117.37  3.000
 H14  O    C    CA   120.80  1.700
 H14  HB   CB   CG   107.35  3.000
 H14  HB   CB   OB   110.64  3.000
 H14  CG   CB   OB   113.00  3.000
 H14  HB   CB   CA   106.69  3.000
 H14  CG   CB   CA   111.84  3.000
 H14  OB   CB   CA   107.16  3.000
 H14  HOB  OB   CB   108.58  3.000
 H14  CD2  CG   CD1  118.45  3.000
 H14  CD2  CG   CB   122.54  3.000
 H14  CD1  CG   CB   119.00  3.000
 H14  HD1  CD1  CE1  119.43  3.000
 H14  HD1  CD1  CG   119.47  3.000
 H14  CE1  CD1  CG   121.10  3.000
 H14  HD2  CD2  CE2  119.40  3.000
 H14  HD2  CD2  CG   119.94  3.000
 H14  CE2  CD2  CG   120.66  3.000
 H14  HE1  CE1  CZ   120.14  3.000
 H14  HE1  CE1  CD1  119.86  3.000
 H14  CZ   CE1  CD1  120.00  3.000
 H14  HE2  CE2  CZ   119.94  3.000
 H14  HE2  CE2  CD2  119.66  3.000
 H14  CZ   CE2  CD2  120.41  3.000
 H14  HZ   CZ   CE2  120.31  3.000
 H14  HZ   CZ   CE1  120.31  3.000
 H14  CE2  CZ   CE1  119.38  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
 H14  CONST_01  CZ   CE1  CD1  CG     0.00  0.0  0
 H14  CONST_02  CZ   CE2  CD2  CG     0.00  0.0  0
 H14  CONST_03  CE2  CD2  CG   CD1    0.00  0.0  0
 H14  CONST_04  CE2  CZ   CE1  CD1    0.00  0.0  0
 H14  CONST_05  CE1  CD1  CG   CD2    0.00  0.0  0
 H14  CONST_06  CE1  CZ   CE2  CD2    0.00  0.0  0
 H14  CONST_07  CE1  CD1  CG   CB   180.00  0.0  0
 H14  CONST_08  CE2  CD2  CG   CB   180.00  0.0  0
 H14  CONST_09  HE1  CE1  CD1  CG   180.00  0.0  0
 H14  CONST_10  HE2  CE2  CD2  CG   180.00  0.0  0
 H14  CONST_11  HD2  CD2  CG   CD1  180.00  0.0  0
 H14  CONST_12  HZ   CZ   CE1  CD1  180.00  0.0  0
 H14  CONST_13  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
 H14  chir_01  CA  N   C   CB  positiv
 H14  chir_02  CB  OB  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
 H14  plan-1  CB   0.020
 H14  plan-1  CG   0.020
 H14  plan-1  CD1  0.020
 H14  plan-1  CD2  0.020
 H14  plan-1  CE1  0.020
 H14  plan-1  CE2  0.020
 H14  plan-1  CZ   0.020
 H14  plan-1  HD1  0.020
 H14  plan-1  HD2  0.020
 H14  plan-1  HE1  0.020
 H14  plan-1  HE2  0.020
 H14  plan-1  HZ   0.020
 H14  plan-2  CA   0.020
 H14  plan-2  C    0.020
 H14  plan-2  O    0.020
 H14  plan-2  OXT  0.020

