# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 07:42:18 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-hydroxy-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cccc(O)c1)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
 EHP  EHP  3-hydroxy-L-phenylalanine  L-peptide  23  13  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EHP
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
 EHP  N    N  NH2    0  -0.753   1.0318   1.2787   1.5309
 EHP  CA   C  CH1    0  -0.198  -0.1253   0.4064   1.5798
 EHP  C    C  C      0   0.370  -0.4565   0.0050   3.0349
 EHP  O    O  O      0  -0.406   0.4692   0.0595   3.8680
 EHP  OXT  O  OC    -1  -0.820  -1.6234  -0.3833   3.2420
 EHP  CB   C  CH2    0  -0.544   0.0143  -0.8905   0.7459
 EHP  CG   C  CR6    0   0.054   0.2527  -0.6084  -0.7082
 EHP  CD1  C  CR16   0  -0.332   1.5397  -0.5864  -1.2400
 EHP  CD2  C  CR16   0  -0.273  -0.8240  -0.3019  -1.5391
 EHP  CE1  C  CR16   0  -0.180   1.7364  -0.2672  -2.5787
 EHP  CE2  C  CR6    0   0.227  -0.6247   0.0187  -2.8775
 EHP  CZ   C  CR16   0  -0.341   0.6665   0.0365  -3.4035
 EHP  OH   O  OH1    0  -0.666  -1.6446   0.3186  -3.7093
 EHP  HN1  H  HNH2   0   0.346   1.3743   1.3596   0.5807
 EHP  HN2  H  HNH2   0   0.289   1.7761   0.8581   2.0735
 EHP  HA   H  HCH1   0   0.241  -0.9856   0.9525   1.1772
 EHP  HB1  H  HCH2   0   0.258   0.8397  -1.4833   1.1512
 EHP  HB2  H  HCH2   0   0.253  -0.8960  -1.4826   0.8623
 EHP  HD1  H  HCR6   0   0.224   2.3882  -0.8256  -0.6106
 EHP  HD2  H  HCR6   0   0.256  -1.8320  -0.3188  -1.1341
 EHP  HE1  H  HCR6   0   0.268   2.7394  -0.2544  -2.9865
 EHP  HZ   H  HCR6   0   0.261   0.8224   0.2823  -4.4465
 EHP  HOH  H  HOH1   0   0.468  -2.4833   0.2826  -3.2363

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
 EHP  N    CA   single    1.458  0.019  1.458
 EHP  N    HN1  single    0.890  0.020  1.040
 EHP  N    HN2  single    0.890  0.020  1.040
 EHP  CA   C    single    1.525  0.021  1.525
 EHP  CA   CB   single    1.530  0.020  1.530
 EHP  CA   HA   single    0.970  0.020  0.970
 EHP  C    O    deloc     1.231  0.020  1.231
 EHP  C    OXT  deloc     1.247  0.020  1.247
 EHP  CB   CG   single    1.500  0.020  1.500
 EHP  CB   HB1  single    0.970  0.020  1.090
 EHP  CB   HB2  single    0.970  0.020  1.090
 EHP  CG   CD1  aromatic  1.393  0.020  1.393
 EHP  CG   CD2  aromatic  1.394  0.020  1.394
 EHP  CD1  CE1  aromatic  1.390  0.020  1.390
 EHP  CD1  HD1  single    0.930  0.020  1.080
 EHP  CD2  CE2  aromatic  1.391  0.020  1.391
 EHP  CD2  HD2  single    0.930  0.020  1.080
 EHP  CE1  CZ   aromatic  1.385  0.020  1.385
 EHP  CE1  HE1  single    0.930  0.020  1.080
 EHP  CE2  CZ   aromatic  1.394  0.020  1.394
 EHP  CE2  OH   single    1.350  0.020  1.350
 EHP  CZ   HZ   single    0.930  0.020  1.080
 EHP  OH   HOH  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
 EHP  HN2  N    HN1  106.69  3.000
 EHP  HN2  N    CA   108.59  3.000
 EHP  HN1  N    CA   110.46  3.000
 EHP  HA   CA   CB   109.00  3.000
 EHP  HA   CA   C    109.00  3.000
 EHP  CB   CA   C    110.10  1.900
 EHP  HA   CA   N    110.00  3.000
 EHP  CB   CA   N    110.50  1.700
 EHP  C    CA   N    111.00  2.800
 EHP  OXT  C    O    126.69  3.000
 EHP  OXT  C    CA   115.96  3.000
 EHP  O    C    CA   120.80  1.700
 EHP  HB2  CB   HB1  107.19  3.000
 EHP  HB2  CB   CG   109.74  3.000
 EHP  HB1  CB   CG   109.94  3.000
 EHP  HB2  CB   CA   108.76  3.000
 EHP  HB1  CB   CA   108.81  3.000
 EHP  CG   CB   CA   112.27  3.000
 EHP  CD2  CG   CD1  118.86  3.000
 EHP  CD2  CG   CB   119.76  3.000
 EHP  CD1  CG   CB   121.32  3.000
 EHP  HD1  CD1  CE1  119.96  3.000
 EHP  HD1  CD1  CG   119.90  3.000
 EHP  CE1  CD1  CG   120.14  3.000
 EHP  HD2  CD2  CE2  119.70  3.000
 EHP  HD2  CD2  CG   119.40  3.000
 EHP  CE2  CD2  CG   120.90  3.000
 EHP  HE1  CE1  CZ   119.27  3.000
 EHP  HE1  CE1  CD1  119.76  3.000
 EHP  CZ   CE1  CD1  120.97  3.000
 EHP  OH   CE2  CZ   117.67  3.000
 EHP  OH   CE2  CD2  122.41  3.000
 EHP  CZ   CE2  CD2  119.92  3.000
 EHP  HZ   CZ   CE2  119.97  3.000
 EHP  HZ   CZ   CE1  120.82  3.000
 EHP  CE2  CZ   CE1  119.21  3.000
 EHP  HOH  OH   CE2  110.30  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
 EHP  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 EHP  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 EHP  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 EHP  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 EHP  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 EHP  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 EHP  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 EHP  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 EHP  CONST_09  OH   CE2  CD2  CG   180.00   0.0  0
 EHP  CONST_10  OH   CE2  CZ   CE1  180.00   0.0  0
 EHP  CONST_11  HE1  CE1  CD1  CG   180.00   0.0  0
 EHP  CONST_12  HD2  CD2  CG   CD1  180.00   0.0  0
 EHP  CONST_13  HZ   CZ   CE1  CD1  180.00   0.0  0
 EHP  CONST_14  HD1  CD1  CG   CD2  180.00   0.0  0
 EHP  Var_01    CD1  CG   CB   CA    95.72  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
 EHP  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
 EHP  plan-1  CB   0.020
 EHP  plan-1  CG   0.020
 EHP  plan-1  CD1  0.020
 EHP  plan-1  CD2  0.020
 EHP  plan-1  CE1  0.020
 EHP  plan-1  CE2  0.020
 EHP  plan-1  CZ   0.020
 EHP  plan-1  OH   0.020
 EHP  plan-1  HD1  0.020
 EHP  plan-1  HD2  0.020
 EHP  plan-1  HE1  0.020
 EHP  plan-1  HZ   0.020
 EHP  plan-2  CA   0.020
 EHP  plan-2  C    0.020
 EHP  plan-2  O    0.020
 EHP  plan-2  OXT  0.020

