# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:11:06 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  17  10  .  2022-07-24  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.776   0.7588   1.6041   0.8065
 AL0  CA   C  CH1   0  -0.235   0.8237   0.2133   0.4457
 AL0  C    C  C     0   0.551   2.2558  -0.1505   0.0819
 AL0  O    O  O     0  -0.424   3.1374   0.6472  -0.0931
 AL0  CB   C  CH2   0  -0.293  -0.0926  -0.2410  -0.7137
 AL0  NG   N  NT    0   0.069  -1.4922  -0.1220  -0.3957
 AL0  OD1  O  OH1   0  -0.535  -2.0486   1.1078  -0.4248
 AL0  ND2  N  N     0   0.146  -2.1965  -1.1253  -0.0381
 AL0  OE   O  O     0  -0.483  -3.3641  -0.8436   0.2450
 AL0  OXT  O  OH1   0  -0.592   2.4101  -1.4625  -0.0329
 AL0  HN1  H  HNH2  0   0.352   0.8831   2.1975  -0.0041
 AL0  HN2  H  HNH2  0   0.363  -0.1460   1.8246   1.1980
 AL0  HA   H  HCH1  0   0.300   0.5539  -0.3820   1.3240
 AL0  HB1  H  HCH2  0   0.294   0.1033   0.3433  -1.6146
 AL0  HB2  H  HCH2  0   0.298   0.0624  -1.2912  -0.9518
 AL0  HD1  H  HOH1  0   0.476  -2.9672   0.9138  -0.1267
 AL0  HXT  H  HOH1  0   0.487   3.3197  -1.6743  -0.2922

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  1.438  0.020  1.438
 AL0  N    HN1  single  0.890  0.020  1.040
 AL0  N    HN2  single  0.890  0.020  1.040
 AL0  CA   C    single  1.522  0.020  1.522
 AL0  CA   CB   single  1.546  0.020  1.546
 AL0  CA   HA   single  0.970  0.020  1.090
 AL0  C    O    double  1.202  0.020  1.202
 AL0  C    OXT  single  1.326  0.020  1.326
 AL0  CB   NG   single  1.440  0.020  1.440
 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  1.277  0.020  1.277
 AL0  OD1  HD1  single  0.850  0.020  0.980
 AL0  ND2  OE   double  1.234  0.020  1.234
 AL0  OXT  HXT  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
 AL0  HN2  N    HN1  107.00  3.000
 AL0  HN2  N    CA   110.41  3.000
 AL0  HN1  N    CA   111.13  3.000
 AL0  HA   CA   CB   107.20  3.000
 AL0  HA   CA   C    107.08  3.000
 AL0  CB   CA   C    107.96  3.000
 AL0  HA   CA   N    108.26  3.000
 AL0  CB   CA   N    116.45  3.000
 AL0  C    CA   N    109.49  3.000
 AL0  OXT  C    O    123.97  3.000
 AL0  OXT  C    CA   111.51  3.000
 AL0  O    C    CA   124.51  3.000
 AL0  HB2  CB   HB1  108.09  3.000
 AL0  HB2  CB   NG   105.46  3.000
 AL0  HB1  CB   NG   108.21  3.000
 AL0  HB2  CB   CA   111.30  3.000
 AL0  HB1  CB   CA   110.81  3.000
 AL0  NG   CB   CA   112.72  3.000
 AL0  ND2  NG   OD1  119.63  3.000
 AL0  ND2  NG   CB   122.21  3.000
 AL0  OD1  NG   CB   118.10  3.000
 AL0  HD1  OD1  NG   101.45  3.000
 AL0  OE   ND2  NG   114.00  3.000
 AL0  HXT  OXT  C    110.40  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  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 AL0  Var_01    OD1  NG   CB  CA   76.56  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-1  HXT  0.020
 AL0  plan-2  NG   0.020
 AL0  plan-2  ND2  0.020
 AL0  plan-2  OE   0.020

