# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 11:14:04 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2R,3S)-3-amino-4-phenylbutan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@H](N)Cc1ccccc1
#
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
 PR0  PR0  (2R,3S)-3-amino-4-phenylbutan-2-ol  peptide  27  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PR0
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
 PR0  N    N  NH2   0  -0.779  -1.0970   1.7012  -0.4510
 PR0  CA   C  CH1   0  -0.117  -1.3350   0.2916  -0.1998
 PR0  C    C  CH1   0   0.036  -2.7920  -0.0510   0.1698
 PR0  OXT  O  OH1   0  -0.666  -2.9590  -1.4453   0.3597
 PR0  CB   C  CH2   0  -0.514  -0.3648  -0.1937   0.8844
 PR0  CG   C  CR6   0   0.161   1.0680  -0.1483   0.4388
 PR0  CD1  C  CR16  0  -0.308   1.8755   0.9572   0.6948
 PR0  CD2  C  CR16  0  -0.313   1.6150  -1.2144  -0.2736
 PR0  CE1  C  CR16  0  -0.245   3.1934   0.9951   0.2584
 PR0  CE2  C  CR16  0  -0.242   2.9300  -1.1802  -0.7187
 PR0  CZ   C  CR16  0  -0.277   3.7253  -0.0729  -0.4532
 PR0  CM   C  CH3   0  -0.700  -3.7897   0.4808  -0.8507
 PR0  H    H  HNH2  0   0.351  -1.6529   2.0238  -1.2323
 PR0  H2   H  HNH2  0   0.336  -1.3854   2.2501   0.3510
 PR0  HA   H  HCH1  0   0.225  -1.1017  -0.2434  -1.1314
 PR0  HC   H  HCH1  0   0.213  -3.0126   0.4014   1.1440
 PR0  HOR  H  HOH1  0   0.440  -2.7592  -1.8832  -0.4747
 PR0  HB2  H  HCH2  0   0.235  -0.4997   0.4271   1.7769
 PR0  HB3  H  HCH2  0   0.248  -0.6253  -1.2139   1.1694
 PR0  HD1  H  HCR6  0   0.237   1.4692   1.7962   1.2467
 PR0  HD2  H  HCR6  0   0.240   1.0036  -2.0861  -0.4805
 PR0  HE1  H  HCR6  0   0.249   3.8073   1.8609   0.4737
 PR0  HE2  H  HCR6  0   0.250   3.3347  -2.0206  -1.2683
 PR0  HZ   H  HCR6  0   0.250   4.7525  -0.0438  -0.7935
 PR0  HM1  H  HCH3  0   0.222  -3.5591   0.1183  -1.8563
 PR0  HM2  H  HCH3  0   0.241  -4.8000   0.1576  -0.5983
 PR0  HM3  H  HCH3  0   0.225  -3.7983   1.5699  -0.8816

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
 PR0  N    CA   single    1.458  0.019  1.458
 PR0  N    H    single    0.860  0.020  0.860
 PR0  N    H2   single    0.890  0.020  1.040
 PR0  CA   C    single    1.525  0.021  1.525
 PR0  CA   CB   single    1.521  0.033  1.521
 PR0  CA   HA   single    0.970  0.020  0.970
 PR0  C    OXT  single    1.417  0.020  1.417
 PR0  C    CM   single    1.523  0.020  1.523
 PR0  C    HC   single    0.970  0.020  1.090
 PR0  OXT  HOR  single    0.850  0.020  0.980
 PR0  CB   CG   single    1.501  0.020  1.501
 PR0  CB   HB2  single    0.970  0.020  1.090
 PR0  CB   HB3  single    0.970  0.020  1.090
 PR0  CG   CD1  aromatic  1.393  0.020  1.393
 PR0  CG   CD2  aromatic  1.394  0.020  1.394
 PR0  CD1  CE1  aromatic  1.389  0.020  1.389
 PR0  CD1  HD1  single    0.930  0.020  1.080
 PR0  CD2  CE2  aromatic  1.389  0.020  1.389
 PR0  CD2  HD2  single    0.930  0.020  1.080
 PR0  CE1  CZ   aromatic  1.389  0.020  1.389
 PR0  CE1  HE1  single    0.930  0.020  1.080
 PR0  CE2  CZ   aromatic  1.389  0.020  1.389
 PR0  CE2  HE2  single    0.930  0.020  1.080
 PR0  CZ   HZ   single    0.930  0.020  1.080
 PR0  CM   HM1  single    0.970  0.020  1.090
 PR0  CM   HM2  single    0.970  0.020  1.090
 PR0  CM   HM3  single    0.970  0.020  1.090

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
 PR0  H2   N    H    106.38  3.000
 PR0  H2   N    CA   110.02  3.000
 PR0  H    N    CA   114.00  3.000
 PR0  HA   CA   CB   109.00  3.000
 PR0  HA   CA   C    110.00  3.000
 PR0  CB   CA   C    110.50  1.500
 PR0  HA   CA   N    110.00  3.000
 PR0  CB   CA   N    110.40  1.500
 PR0  C    CA   N    111.00  2.800
 PR0  HC   C    CM   108.63  3.000
 PR0  HC   C    OXT  105.26  3.000
 PR0  CM   C    OXT  110.87  3.000
 PR0  HC   C    CA   108.14  3.000
 PR0  CM   C    CA   112.39  3.000
 PR0  OXT  C    CA   111.23  3.000
 PR0  HOR  OXT  C    107.87  3.000
 PR0  HB3  CB   HB2  106.72  3.000
 PR0  HB3  CB   CG   109.50  3.000
 PR0  HB2  CB   CG   110.02  3.000
 PR0  HB3  CB   CA   109.24  3.000
 PR0  HB2  CB   CA   108.58  3.000
 PR0  CG   CB   CA   112.61  3.000
 PR0  CD2  CG   CD1  118.27  3.000
 PR0  CD2  CG   CB   120.20  3.000
 PR0  CD1  CG   CB   121.52  3.000
 PR0  HD1  CD1  CE1  119.66  3.000
 PR0  HD1  CD1  CG   119.40  3.000
 PR0  CE1  CD1  CG   120.93  3.000
 PR0  HD2  CD2  CE2  119.50  3.000
 PR0  HD2  CD2  CG   119.41  3.000
 PR0  CE2  CD2  CG   121.10  3.000
 PR0  HE1  CE1  CZ   119.96  3.000
 PR0  HE1  CE1  CD1  119.82  3.000
 PR0  CZ   CE1  CD1  120.22  3.000
 PR0  HE2  CE2  CZ   120.13  3.000
 PR0  HE2  CE2  CD2  119.84  3.000
 PR0  CZ   CE2  CD2  120.04  3.000
 PR0  HZ   CZ   CE2  120.31  3.000
 PR0  HZ   CZ   CE1  120.25  3.000
 PR0  CE2  CZ   CE1  119.44  3.000
 PR0  HM3  CM   HM2  107.20  3.000
 PR0  HM3  CM   HM1  107.87  3.000
 PR0  HM2  CM   HM1  108.06  3.000
 PR0  HM3  CM   C    111.91  3.000
 PR0  HM2  CM   C    110.38  3.000
 PR0  HM1  CM   C    111.24  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
 PR0  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 PR0  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 PR0  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 PR0  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 PR0  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 PR0  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 PR0  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 PR0  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 PR0  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 PR0  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 PR0  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 PR0  CONST_12  HZ   CZ   CE1  CD1  180.00   0.0  0
 PR0  CONST_13  HD1  CD1  CG   CD2  180.00   0.0  0
 PR0  Var_01    CD1  CG   CB   CA    93.25  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
 PR0  chir_01  CA  N    C   CB  positiv
 PR0  chir_02  C   OXT  CA  CM  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
 PR0  plan-1  CB   0.020
 PR0  plan-1  CG   0.020
 PR0  plan-1  CD1  0.020
 PR0  plan-1  CD2  0.020
 PR0  plan-1  CE1  0.020
 PR0  plan-1  CE2  0.020
 PR0  plan-1  CZ   0.020
 PR0  plan-1  HD1  0.020
 PR0  plan-1  HD2  0.020
 PR0  plan-1  HE1  0.020
 PR0  plan-1  HE2  0.020
 PR0  plan-1  HZ   0.020

