# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 19:50:15 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)[C@@H](O)CCC(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
 0AC  0AC  '(4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid'  L-peptide  32  16  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0AC
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
 0AC  N     N  NH2    0  -0.802  -0.4299   0.0863   1.4881
 0AC  CA    C  CH1    0  -0.092  -0.3168   0.1551   0.0390
 0AC  CB    C  CH2    0  -0.530  -1.4639   0.9225  -0.6432
 0AC  CG    C  C      0   0.146  -2.8066   0.3143  -0.3607
 0AC  CD1   C  C1     0  -0.327  -3.6235   0.7983   0.6593
 0AC  CD2   C  C1     0  -0.308  -3.2478  -0.7888  -1.0918
 0AC  CE1   C  C1     0  -0.240  -4.8468   0.2017   0.9401
 0AC  CE2   C  C1     0  -0.240  -4.4684  -1.3887  -0.8162
 0AC  CZ    C  C1     0  -0.275  -5.2734  -0.8950   0.2035
 0AC  C2    C  CH1    0   0.055   1.0445   0.7459  -0.3546
 0AC  O     O  OH1    0  -0.679   1.2183   2.0334   0.2134
 0AC  C     C  C      0   0.410   4.7396  -0.6294  -0.2493
 0AC  O1    O  O      0  -0.609   4.4906  -1.8009   0.0953
 0AC  OXT   O  OC    -1  -0.635   5.8750  -0.1426  -0.4420
 0AC  HN1   H  HNH2   0   0.337  -0.7139   0.9846   1.8618
 0AC  HN2   H  HNH2   0   0.353  -1.1618  -0.5608   1.7498
 0AC  HA    H  HCH1   0   0.229  -0.3372  -0.8740  -0.3345
 0AC  HBC1  H  HCH2   0   0.241  -1.4438   1.9634  -0.3078
 0AC  HBC2  H  HCH2   0   0.239  -1.2876   0.9346  -1.7227
 0AC  H2    H  HCH1   0   0.211   1.0362   0.9051  -1.4395
 0AC  HD1   H  H      0   0.244  -3.3059   1.6613   1.2332
 0AC  HD2   H  H      0   0.244  -2.6276  -1.1801  -1.8904
 0AC  HE1   H  H      0   0.252  -5.4681   0.5976   1.7337
 0AC  HE2   H  H      0   0.252  -4.7942  -2.2408  -1.3995
 0AC  HZ    H  H      0   0.252  -6.2281  -1.3587   0.4188
 0AC  H1C1  H  HCH2   0   0.210   2.2035  -0.3855   1.0554
 0AC  H1C2  H  HCH2   0   0.211   1.9984  -1.1561  -0.4961
 0AC  HA11  H  HCH2   0   0.218   3.5140   0.5556  -1.5496
 0AC  HA12  H  HCH2   0   0.215   3.7842   1.2774   0.0087
 0AC  H     H  HOH1   0   0.438   1.3858   1.9149   1.1550
 0AC  C1    C  CH2    0  -0.440   2.1983  -0.1919  -0.0214
 0AC  CA1   C  CH2    0  -0.581   3.5531   0.3252  -0.4771

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
 0AC  N    CA    single    1.451  0.016  1.451
 0AC  N    HN1   single    0.890  0.020  1.040
 0AC  N    HN2   single    0.890  0.020  1.040
 0AC  CA   CB    single    1.540  0.020  1.540
 0AC  CA   C2    single    1.535  0.020  1.535
 0AC  CA   HA    single    0.970  0.020  1.090
 0AC  CB   CG    single    1.501  0.020  1.501
 0AC  CB   HBC1  single    0.970  0.020  1.090
 0AC  CB   HBC2  single    0.970  0.020  1.090
 0AC  CG   CD1   aromatic  1.394  0.020  1.394
 0AC  CG   CD2   aromatic  1.395  0.020  1.395
 0AC  CD1  CE1   aromatic  1.390  0.020  1.390
 0AC  CD1  HD1   single    0.930  0.020  1.080
 0AC  CD2  CE2   aromatic  1.388  0.020  1.388
 0AC  CD2  HD2   single    0.930  0.020  1.080
 0AC  CE1  CZ    aromatic  1.388  0.020  1.388
 0AC  CE1  HE1   single    0.930  0.020  1.080
 0AC  CE2  CZ    aromatic  1.390  0.020  1.390
 0AC  CE2  HE2   single    0.930  0.020  1.080
 0AC  CZ   HZ    single    0.930  0.020  1.080
 0AC  C1   C2    single    1.524  0.020  1.524
 0AC  C1   CA1   single    1.520  0.020  1.520
 0AC  C1   H1C1  single    0.970  0.020  1.090
 0AC  C1   H1C2  single    0.970  0.020  1.090
 0AC  C2   O     single    1.418  0.020  1.418
 0AC  C2   H2    single    0.970  0.020  1.090
 0AC  O    H     single    0.850  0.020  0.980
 0AC  CA1  C     single    1.540  0.020  1.540
 0AC  CA1  HA11  single    0.970  0.020  1.090
 0AC  CA1  HA12  single    0.970  0.020  1.090
 0AC  C    O1    deloc     1.246  0.020  1.246
 0AC  C    OXT   deloc     1.250  0.020  1.250

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
 0AC  HN2   N    HN1   105.60  3.000
 0AC  HN2   N    CA    110.14  3.000
 0AC  HN1   N    CA    110.31  3.000
 0AC  HA    CA   C2    106.90  3.000
 0AC  HA    CA   CB    107.66  3.000
 0AC  C2    CA   CB    110.81  3.000
 0AC  HA    CA   N     107.09  3.000
 0AC  C2    CA   N     110.03  3.000
 0AC  CB    CA   N     114.01  3.000
 0AC  HBC2  CB   HBC1  106.81  3.000
 0AC  HBC2  CB   CG    109.54  3.000
 0AC  HBC1  CB   CG    110.15  3.000
 0AC  HBC2  CB   CA    108.83  3.000
 0AC  HBC1  CB   CA    108.95  3.000
 0AC  CG    CB   CA    112.41  3.000
 0AC  CD2   CG   CD1   118.22  3.000
 0AC  CD2   CG   CB    120.31  3.000
 0AC  CD1   CG   CB    121.43  3.000
 0AC  HD1   CD1  CE1   119.52  3.000
 0AC  HD1   CD1  CG    119.49  3.000
 0AC  CE1   CD1  CG    120.98  3.000
 0AC  HD2   CD2  CE2   119.56  3.000
 0AC  HD2   CD2  CG    119.38  3.000
 0AC  CE2   CD2  CG    121.06  3.000
 0AC  HE1   CE1  CZ    120.09  3.000
 0AC  HE1   CE1  CD1   119.75  3.000
 0AC  CZ    CE1  CD1   120.16  3.000
 0AC  HE2   CE2  CZ    120.04  3.000
 0AC  HE2   CE2  CD2   119.86  3.000
 0AC  CZ    CE2  CD2   120.10  3.000
 0AC  HZ    CZ   CE2   120.29  3.000
 0AC  HZ    CZ   CE1   120.24  3.000
 0AC  CE2   CZ   CE1   119.47  3.000
 0AC  H2    C2   O     105.39  3.000
 0AC  H2    C2   C1    108.14  3.000
 0AC  O     C2   C1    112.24  3.000
 0AC  H2    C2   CA    107.63  3.000
 0AC  O     C2   CA    110.82  3.000
 0AC  C1    C2   CA    112.24  3.000
 0AC  H     O    C2    107.52  3.000
 0AC  OXT   C    O1    126.16  3.000
 0AC  OXT   C    CA1   115.82  3.000
 0AC  O1    C    CA1   118.02  3.000
 0AC  H1C2  C1   H1C1  105.79  3.000
 0AC  H1C2  C1   CA1   109.45  3.000
 0AC  H1C1  C1   CA1   110.55  3.000
 0AC  H1C2  C1   C2    108.03  3.000
 0AC  H1C1  C1   C2    109.13  3.000
 0AC  CA1   C1   C2    113.58  3.000
 0AC  HA12  CA1  HA11  105.00  3.000
 0AC  HA12  CA1  C     108.13  3.000
 0AC  HA11  CA1  C     107.58  3.000
 0AC  HA12  CA1  C1    110.57  3.000
 0AC  HA11  CA1  C1    109.43  3.000
 0AC  C     CA1  C1    115.56  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
 0AC  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 0AC  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 0AC  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 0AC  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 0AC  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 0AC  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 0AC  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 0AC  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 0AC  CONST_09  HE1  CE1  CD1  CG    180.00   0.0  0
 0AC  CONST_10  HE2  CE2  CD2  CG    180.00   0.0  0
 0AC  CONST_11  HD2  CD2  CG   CD1   180.00   0.0  0
 0AC  CONST_12  HZ   CZ   CE1  CD1   180.00   0.0  0
 0AC  CONST_13  HD1  CD1  CG   CD2   180.00   0.0  0
 0AC  Var_01    CD1  CG   CB   CA     96.32  30.0  2
 0AC  Var_02    O1   C    CA1  C1     10.34  30.0  3
 0AC  Var_03    C    CA1  C1   C2   -176.02  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
 0AC  chir_01  CA  N  CB  C2  negativ
 0AC  chir_02  C2  O  CA  C1  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
 0AC  plan-1  CB   0.020
 0AC  plan-1  CG   0.020
 0AC  plan-1  CD1  0.020
 0AC  plan-1  CD2  0.020
 0AC  plan-1  CE1  0.020
 0AC  plan-1  CE2  0.020
 0AC  plan-1  CZ   0.020
 0AC  plan-1  HD1  0.020
 0AC  plan-1  HD2  0.020
 0AC  plan-1  HE1  0.020
 0AC  plan-1  HE2  0.020
 0AC  plan-1  HZ   0.020
 0AC  plan-2  C    0.020
 0AC  plan-2  O1   0.020
 0AC  plan-2  OXT  0.020
 0AC  plan-2  CA1  0.020

