# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 01:32:48 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCNC(=N)NO)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
 NNH  NNH  '(2S)-2-amino-4-(N'-hydroxycarbamimidamido)butanoic acid'  L-peptide  23  12  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_NNH
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
 NNH  N    N  NH2    0  -0.803  4.6548  48.9753  -1.2705
 NNH  CA   C  CH1    0  -0.199  4.0888  49.0945  -2.6047
 NNH  C    C  C      0   0.398  2.7212  49.8220  -2.5715
 NNH  O    O  O      0  -0.599  2.1299  49.8749  -1.4746
 NNH  CB   C  CH2    0  -0.477  3.9380  47.7576  -3.3480
 NNH  CG   C  CH2    0  -0.264  2.9317  46.8077  -2.7156
 NNH  ND   N  NH1    0  -0.644  2.9579  45.5338  -3.4175
 NNH  CE   C  C      0   0.533  2.2009  44.4520  -3.0573
 NNH  NH1  N  NH1    0  -0.406  1.0305  44.8038  -2.3801
 NNH  NH2  N  N      0  -0.698  2.5911  43.2652  -3.3172
 NNH  OH1  O  OH1    0  -0.555  0.1145  43.7727  -2.2799
 NNH  OXT  O  OC    -1  -0.608  2.3155  50.2603  -3.6657
 NNH  H    H  HNH2   0   0.329  5.3263  48.2178  -1.2373
 NNH  H2   H  HNH2   0   0.330  3.9122  48.7449  -0.6232
 NNH  HA   H  HCH1   0   0.212  4.7672  49.7040  -3.2131
 NNH  HB2  H  HCH2   0   0.226  3.6525  47.9466  -4.3856
 NNH  HB3  H  HCH2   0   0.222  4.9180  47.2659  -3.3819
 NNH  HG2  H  HCH2   0   0.214  3.1511  46.6838  -1.6487
 NNH  HG3  H  HCH2   0   0.228  1.9341  47.2456  -2.7886
 NNH  HD   H  HNH1   0   0.375  3.8714  45.2534  -3.7418
 NNH  HH1  H  HNH1   0   0.393  0.5601  45.6170  -2.7594
 NNH  HH2  H  H      0   0.321  1.8746  42.5941  -3.0687
 NNH  HO1  H  HOH1   0   0.472  0.0641  43.5792  -1.3370

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
 NNH  N    CA   single  1.458  0.019  1.458
 NNH  N    H    single  0.860  0.020  0.860
 NNH  N    H2   single  0.890  0.020  1.040
 NNH  CA   C    single  1.525  0.021  1.525
 NNH  CA   CB   single  1.530  0.020  1.530
 NNH  CA   HA   single  0.970  0.020  0.970
 NNH  C    O    deloc   1.231  0.020  1.231
 NNH  C    OXT  deloc   1.247  0.020  1.247
 NNH  CB   CG   single  1.522  0.020  1.522
 NNH  CB   HB2  single  0.970  0.020  1.090
 NNH  CB   HB3  single  0.970  0.020  1.090
 NNH  CG   ND   single  1.455  0.020  1.455
 NNH  CG   HG2  single  0.970  0.020  1.090
 NNH  CG   HG3  single  0.970  0.020  1.090
 NNH  ND   CE   single  1.369  0.020  1.369
 NNH  ND   HD   single  0.890  0.020  1.040
 NNH  CE   NH1  single  1.397  0.020  1.397
 NNH  CE   NH2  double  1.276  0.020  1.276
 NNH  NH1  OH1  single  1.383  0.020  1.383
 NNH  NH1  HH1  single  0.890  0.020  1.040
 NNH  NH2  HH2  single  0.890  0.020  1.040
 NNH  OH1  HO1  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
 NNH  H2   N    H    107.18  3.000
 NNH  H2   N    CA   108.66  3.000
 NNH  H    N    CA   114.00  3.000
 NNH  HA   CA   CB   109.00  3.000
 NNH  HA   CA   C    109.00  3.000
 NNH  CB   CA   C    110.10  1.900
 NNH  HA   CA   N    110.00  3.000
 NNH  CB   CA   N    110.50  1.700
 NNH  C    CA   N    111.00  2.800
 NNH  OXT  C    O    127.07  3.000
 NNH  OXT  C    CA   115.69  3.000
 NNH  O    C    CA   120.80  1.700
 NNH  HB3  CB   HB2  106.36  3.000
 NNH  HB3  CB   CG   108.90  3.000
 NNH  HB2  CB   CG   109.26  3.000
 NNH  HB3  CB   CA   108.49  3.000
 NNH  HB2  CB   CA   109.54  3.000
 NNH  CG   CB   CA   114.01  3.000
 NNH  HG3  CG   HG2  107.05  3.000
 NNH  HG3  CG   ND   109.60  3.000
 NNH  HG2  CG   ND   111.53  3.000
 NNH  HG3  CG   CB   109.03  3.000
 NNH  HG2  CG   CB   110.04  3.000
 NNH  ND   CG   CB   109.53  3.000
 NNH  HD   ND   CE   111.45  3.000
 NNH  HD   ND   CG   114.50  3.000
 NNH  CE   ND   CG   123.73  3.000
 NNH  NH2  CE   NH1  126.09  3.000
 NNH  NH2  CE   ND   120.82  3.000
 NNH  NH1  CE   ND   113.07  3.000
 NNH  HH1  NH1  OH1  108.54  3.000
 NNH  HH1  NH1  CE   114.18  3.000
 NNH  OH1  NH1  CE   113.72  3.000
 NNH  HH2  NH2  CE   110.49  3.000
 NNH  HO1  OH1  NH1  104.79  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
 NNH  CONST_03  OH1  NH1  CE  ND    180.00   0.0  0
 NNH  CONST_06  HH2  NH2  CE  ND    180.00   0.0  0
 NNH  CONST_07  HD   ND   CE  NH1   180.00   0.0  0
 NNH  Var_01    ND   CG   CB  CA   -174.68  30.0  3
 NNH  Var_02    CE   ND   CG  CB    177.53  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
 NNH  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
 NNH  plan-1  CG   0.020
 NNH  plan-1  ND   0.020
 NNH  plan-1  CE   0.020
 NNH  plan-1  NH1  0.020
 NNH  plan-1  NH2  0.020
 NNH  plan-1  OH1  0.020
 NNH  plan-1  HD   0.020
 NNH  plan-1  HH1  0.020
 NNH  plan-1  HH2  0.020
 NNH  plan-2  CA   0.020
 NNH  plan-2  C    0.020
 NNH  plan-2  O    0.020
 NNH  plan-2  OXT  0.020

