# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 21:02:36 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-[hydroxy(nitroso)amino]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CN(O)N=O)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
 AL0  AL0  3-[hydroxy(nitroso)amino]-L-alanine  ligand  16  10  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AL0
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
 AL0  N    N  NH2    0  -0.784   0.7692   1.5609   0.8489
 AL0  CA   C  CH1    0  -0.236   0.8087   0.1727   0.4488
 AL0  C    C  C      0   0.410   2.2449  -0.2717   0.0491
 AL0  O    O  O      0  -0.589   3.1228   0.6047  -0.0012
 AL0  CB   C  CH2    0  -0.287  -0.1185  -0.2224  -0.7143
 AL0  NG   N  NT     0   0.074  -1.5281  -0.1200  -0.4079
 AL0  OD1  O  OH1    0  -0.540  -2.0846   1.1092  -0.3641
 AL0  ND2  N  N      0   0.135  -2.2375  -1.1298  -0.0946
 AL0  OE   O  O      0  -0.499  -3.4049  -0.8493   0.2120
 AL0  OXT  O  OC    -1  -0.612   2.3749  -1.4863  -0.2011
 AL0  HN1  H  HNH2   0   0.333   1.1468   2.1426   0.1123
 AL0  HN2  H  HNH2   0   0.338  -0.1807   1.8663   1.0105
 AL0  HA   H  HCH1   0   0.238   0.5094  -0.4389   1.3083
 AL0  HB1  H  HCH2   0   0.271   0.0754   0.3904  -1.5974
 AL0  HB2  H  HCH2   0   0.276   0.0433  -1.2647  -0.9787
 AL0  HD1  H  HOH1   0   0.472  -2.9974   0.8907  -0.0584

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
 AL0  N    CA   single  1.445  0.020  1.445
 AL0  N    HN1  single  0.890  0.020  1.040
 AL0  N    HN2  single  0.890  0.020  1.040
 AL0  CA   C    single  1.556  0.020  1.556
 AL0  CA   CB   single  1.539  0.020  1.539
 AL0  CA   HA   single  0.970  0.020  1.090
 AL0  C    O    deloc   1.241  0.020  1.241
 AL0  C    OXT  deloc   1.247  0.020  1.247
 AL0  CB   NG   single  1.446  0.020  1.446
 AL0  CB   HB1  single  0.970  0.020  1.090
 AL0  CB   HB2  single  0.970  0.020  1.090
 AL0  NG   OD1  single  1.350  0.020  1.350
 AL0  NG   ND2  single  1.273  0.020  1.273
 AL0  OD1  HD1  single  0.850  0.020  0.980
 AL0  ND2  OE   double  1.239  0.020  1.239

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
 AL0  HN2  N    HN1  107.06  3.000
 AL0  HN2  N    CA   111.11  3.000
 AL0  HN1  N    CA   109.91  3.000
 AL0  HA   CA   CB   106.54  3.000
 AL0  HA   CA   C    107.10  3.000
 AL0  CB   CA   C    106.78  3.000
 AL0  HA   CA   N    108.13  3.000
 AL0  CB   CA   N    116.06  3.000
 AL0  C    CA   N    111.76  3.000
 AL0  OXT  C    O    127.28  3.000
 AL0  OXT  C    CA   115.22  3.000
 AL0  O    C    CA   117.49  3.000
 AL0  HB2  CB   HB1  108.35  3.000
 AL0  HB2  CB   NG   105.34  3.000
 AL0  HB1  CB   NG   107.74  3.000
 AL0  HB2  CB   CA   109.89  3.000
 AL0  HB1  CB   CA   111.10  3.000
 AL0  NG   CB   CA   114.14  3.000
 AL0  ND2  NG   OD1  118.98  3.000
 AL0  ND2  NG   CB   122.62  3.000
 AL0  OD1  NG   CB   118.24  3.000
 AL0  HD1  OD1  NG   100.93  3.000
 AL0  OE   ND2  NG   113.97  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
 AL0  Var_01  OD1  NG  CB  CA  75.35  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
 AL0  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
 AL0  plan-1  CA   0.020
 AL0  plan-1  C    0.020
 AL0  plan-1  O    0.020
 AL0  plan-1  OXT  0.020
 AL0  plan-2  NG   0.020
 AL0  plan-2  ND2  0.020
 AL0  plan-2  OE   0.020

