# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:16:54 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 5-hydroxy-L-norvaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCO)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
 AA4  AA4  '5-hydroxy-L-norvaline    '  L-peptide  19  9  .  2012-08-28  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AA4
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
 AA4  N    N  NH2    0  -0.772  -7.9759  22.4711  35.6932
 AA4  CA   C  CH1    0  -0.191  -7.4946  21.4407  34.7856
 AA4  C    C  C      0   0.274  -8.6665  20.5995  34.2321
 AA4  O    O  O      0  -0.487  -9.8008  20.7796  34.6930
 AA4  CB   C  CH2    0  -0.410  -6.4017  20.5082  35.3767
 AA4  CG   C  CH2    0  -0.438  -5.0737  20.4906  34.6168
 AA4  CD   C  CH2    0  -0.378  -5.1735  20.1076  33.1414
 AA4  OE   O  OH1    0  -0.674  -5.8959  18.9265  32.9173
 AA4  OXT  O  OC    -1  -0.022  -8.3653  19.7601  33.3390
 AA4  H    H  HNH2   0   0.346  -7.1837  22.9111  36.1455
 AA4  H2   H  HNH2   0   0.325  -8.5203  22.0405  36.4299
 AA4  HA   H  HCH1   0   0.110  -7.0574  21.9664  33.9271
 AA4  HB2  H  HCH2   0   0.116  -6.1918  20.8322  36.3998
 AA4  HB3  H  HCH2   0   0.210  -6.7687  19.4831  35.4746
 AA4  HG2  H  HCH2   0   0.179  -4.6015  21.4768  34.6811
 AA4  HG3  H  HCH2   0   0.134  -4.3973  19.7953  35.1240
 AA4  HD2  H  HCH2   0   0.060  -5.5963  20.9489  32.5730
 AA4  HD3  H  HCH2   0   0.211  -4.1598  19.9671  32.7522
 AA4  HE   H  HOH1   0   0.406  -6.8411  19.1688  33.0819

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
 AA4  N   CA   single  1.458  0.019  1.458
 AA4  N   H    single  0.860  0.020  0.860
 AA4  N   H2   single  0.890  0.020  1.040
 AA4  CA  C    single  1.525  0.021  1.525
 AA4  CA  CB   single  1.521  0.033  1.521
 AA4  CA  HA   single  0.970  0.020  0.970
 AA4  C   O    deloc   1.231  0.020  1.231
 AA4  C   OXT  deloc   1.262  0.020  1.262
 AA4  CB  CG   single  1.530  0.020  1.530
 AA4  CB  HB2  single  0.970  0.020  1.090
 AA4  CB  HB3  single  0.970  0.020  1.090
 AA4  CG  CD   single  1.528  0.020  1.528
 AA4  CG  HG2  single  0.970  0.020  1.090
 AA4  CG  HG3  single  0.970  0.020  1.090
 AA4  CD  OE   single  1.403  0.020  1.403
 AA4  CD  HD2  single  0.970  0.020  1.090
 AA4  CD  HD3  single  0.970  0.020  1.090
 AA4  OE  HE   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
 AA4  H2   N   H    106.28  3.000
 AA4  H2   N   CA   109.31  3.000
 AA4  H    N   CA   114.00  3.000
 AA4  HA   CA  CB   109.00  3.000
 AA4  HA   CA  C    109.00  3.000
 AA4  CB   CA  C    110.50  1.500
 AA4  HA   CA  N    110.00  3.000
 AA4  CB   CA  N    110.40  1.500
 AA4  C    CA  N    111.00  2.800
 AA4  OXT  C   O    125.38  3.000
 AA4  OXT  C   CA   115.75  3.000
 AA4  O    C   CA   120.80  1.700
 AA4  HB3  CB  HB2  104.99  3.000
 AA4  HB3  CB  CG   108.97  3.000
 AA4  HB2  CB  CG   107.55  3.000
 AA4  HB3  CB  CA   111.14  3.000
 AA4  HB2  CB  CA   108.25  3.000
 AA4  CG   CB  CA   115.37  3.000
 AA4  HG3  CG  HG2  106.16  3.000
 AA4  HG3  CG  CD   109.18  3.000
 AA4  HG2  CG  CD   108.10  3.000
 AA4  HG3  CG  CB   108.27  3.000
 AA4  HG2  CG  CB   109.55  3.000
 AA4  CD   CG  CB   115.21  3.000
 AA4  HD3  CD  HD2  105.68  3.000
 AA4  HD3  CD  OE   108.18  3.000
 AA4  HD2  CD  OE   111.32  3.000
 AA4  HD3  CD  CG   108.36  3.000
 AA4  HD2  CD  CG   109.42  3.000
 AA4  OE   CD  CG   113.52  3.000
 AA4  HE   OE  CD   105.02  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
 AA4  Var_01  CD  CG  CB  CA  -56.98  30.0  3
 AA4  Var_02  OE  CD  CG  CB  -50.47  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
 AA4  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
 AA4  plan-1  CA   0.020
 AA4  plan-1  C    0.020
 AA4  plan-1  O    0.020
 AA4  plan-1  OXT  0.020

