# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:40:21 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2S,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
 PS0  PS0  (2S,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_PS0
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
 PS0  N    N  NH2   0  -0.788  -1.1752   1.0685  -1.0309
 PS0  CA   C  CH1   0  -0.092  -1.3055  -0.1751  -0.2928
 PS0  C    C  CH1   0   0.018  -2.7344  -0.5148   0.1709
 PS0  OS   O  OH1   0  -0.668  -3.2262   0.4292   1.1054
 PS0  CB   C  CH2   0  -0.520  -0.3353  -0.1642   0.8929
 PS0  CG   C  CR6   0   0.165   1.1036  -0.1007   0.4675
 PS0  CD1  C  CR16  0  -0.309   1.7737   1.1151   0.3547
 PS0  CD2  C  CR16  0  -0.314   1.7975  -1.2677   0.1525
 PS0  CE1  C  CR16  0  -0.245   3.0975   1.1655  -0.0616
 PS0  CE2  C  CR16  0  -0.241   3.1210  -1.2245  -0.2665
 PS0  CZ   C  CR16  0  -0.276   3.7763  -0.0050  -0.3764
 PS0  CM   C  CH3   0  -0.694  -3.6916  -0.6845  -1.0004
 PS0  H    H  HNH2  0   0.351  -1.7926   1.0901  -1.8328
 PS0  HN2  H  HNH2  0   0.334  -1.4118   1.8646  -0.4510
 PS0  HA   H  HCH1  0   0.227  -1.0027  -0.9862  -0.9658
 PS0  HC   H  HCH1  0   0.220  -2.6844  -1.4636   0.7158
 PS0  HOS  H  HOH1  0   0.435  -3.3744   1.2596   0.6407
 PS0  HB1  H  HCH2  0   0.240  -0.5702   0.6826   1.5438
 PS0  HB2  H  HCH2  0   0.243  -0.4987  -1.0661   1.4893
 PS0  HD1  H  HCR6  0   0.239   1.2563   2.0344   0.6012
 PS0  HD2  H  HCR6  0   0.241   1.2963  -2.2250   0.2431
 PS0  HE1  H  HCR6  0   0.249   3.6004   2.1210  -0.1424
 PS0  HE2  H  HCR6  0   0.250   3.6411  -2.1444  -0.5023
 PS0  HZ   H  HCR6  0   0.251   4.8092   0.0331  -0.6982
 PS0  HM1  H  HCH3  0   0.230  -3.3311  -1.4450  -1.6942
 PS0  HM2  H  HCH3  0   0.241  -4.6796  -0.9894  -0.6545
 PS0  HM3  H  HCH3  0   0.215  -3.8106   0.2462  -1.5609

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
 PS0  N    CA   single    1.458  0.019  1.458
 PS0  N    H    single    0.860  0.020  0.860
 PS0  N    HN2  single    0.890  0.020  1.040
 PS0  CA   C    single    1.525  0.021  1.525
 PS0  CA   CB   single    1.521  0.033  1.521
 PS0  CA   HA   single    0.970  0.020  0.970
 PS0  C    OS   single    1.417  0.020  1.417
 PS0  C    CM   single    1.522  0.020  1.522
 PS0  C    HC   single    0.970  0.020  1.090
 PS0  OS   HOS  single    0.850  0.020  0.980
 PS0  CB   CG   single    1.502  0.020  1.502
 PS0  CB   HB1  single    0.970  0.020  1.090
 PS0  CB   HB2  single    0.970  0.020  1.090
 PS0  CG   CD1  aromatic  1.393  0.020  1.393
 PS0  CG   CD2  aromatic  1.394  0.020  1.394
 PS0  CD1  CE1  aromatic  1.389  0.020  1.389
 PS0  CD1  HD1  single    0.930  0.020  1.080
 PS0  CD2  CE2  aromatic  1.389  0.020  1.389
 PS0  CD2  HD2  single    0.930  0.020  1.080
 PS0  CE1  CZ   aromatic  1.389  0.020  1.389
 PS0  CE1  HE1  single    0.930  0.020  1.080
 PS0  CE2  CZ   aromatic  1.389  0.020  1.389
 PS0  CE2  HE2  single    0.930  0.020  1.080
 PS0  CZ   HZ   single    0.930  0.020  1.080
 PS0  CM   HM1  single    0.970  0.020  1.090
 PS0  CM   HM2  single    0.970  0.020  1.090
 PS0  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
 PS0  HN2  N    H    107.12  3.000
 PS0  HN2  N    CA   111.17  3.000
 PS0  H    N    CA   114.00  3.000
 PS0  HA   CA   CB   109.00  3.000
 PS0  HA   CA   C    110.00  3.000
 PS0  CB   CA   C    110.50  1.500
 PS0  HA   CA   N    110.00  3.000
 PS0  CB   CA   N    110.40  1.500
 PS0  C    CA   N    111.00  2.800
 PS0  HC   C    CM   108.36  3.000
 PS0  HC   C    OS   105.37  3.000
 PS0  CM   C    OS   111.32  3.000
 PS0  HC   C    CA   107.37  3.000
 PS0  CM   C    CA   112.11  3.000
 PS0  OS   C    CA   111.94  3.000
 PS0  HOS  OS   C    108.04  3.000
 PS0  HB2  CB   HB1  106.38  3.000
 PS0  HB2  CB   CG   109.42  3.000
 PS0  HB1  CB   CG   109.98  3.000
 PS0  HB2  CB   CA   108.76  3.000
 PS0  HB1  CB   CA   109.27  3.000
 PS0  CG   CB   CA   112.82  3.000
 PS0  CD2  CG   CD1  118.23  3.000
 PS0  CD2  CG   CB   120.37  3.000
 PS0  CD1  CG   CB   121.38  3.000
 PS0  HD1  CD1  CE1  119.52  3.000
 PS0  HD1  CD1  CG   119.51  3.000
 PS0  CE1  CD1  CG   120.97  3.000
 PS0  HD2  CD2  CE2  119.54  3.000
 PS0  HD2  CD2  CG   119.35  3.000
 PS0  CE2  CD2  CG   121.10  3.000
 PS0  HE1  CE1  CZ   119.97  3.000
 PS0  HE1  CE1  CD1  119.82  3.000
 PS0  CZ   CE1  CD1  120.21  3.000
 PS0  HE2  CE2  CZ   120.14  3.000
 PS0  HE2  CE2  CD2  119.80  3.000
 PS0  CZ   CE2  CD2  120.05  3.000
 PS0  HZ   CZ   CE2  120.31  3.000
 PS0  HZ   CZ   CE1  120.26  3.000
 PS0  CE2  CZ   CE1  119.43  3.000
 PS0  HM3  CM   HM2  107.59  3.000
 PS0  HM3  CM   HM1  107.67  3.000
 PS0  HM2  CM   HM1  107.84  3.000
 PS0  HM3  CM   C    111.60  3.000
 PS0  HM2  CM   C    110.91  3.000
 PS0  HM1  CM   C    111.06  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
 PS0  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 PS0  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 PS0  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 PS0  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 PS0  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 PS0  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 PS0  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 PS0  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 PS0  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 PS0  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 PS0  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 PS0  CONST_12  HZ   CZ   CE1  CD1  180.00   0.0  0
 PS0  CONST_13  HD1  CD1  CG   CD2  180.00   0.0  0
 PS0  Var_01    CD1  CG   CB   CA    93.36  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
 PS0  chir_01  CA  N   C   CB  positiv
 PS0  chir_02  C   OS  CA  CM  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
 PS0  plan-1  CB   0.020
 PS0  plan-1  CG   0.020
 PS0  plan-1  CD1  0.020
 PS0  plan-1  CD2  0.020
 PS0  plan-1  CE1  0.020
 PS0  plan-1  CE2  0.020
 PS0  plan-1  CZ   0.020
 PS0  plan-1  HD1  0.020
 PS0  plan-1  HD2  0.020
 PS0  plan-1  HE1  0.020
 PS0  plan-1  HE2  0.020
 PS0  plan-1  HZ   0.020

