# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 17:40:41 2021
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-triazan-1-yl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNNC[C@H](N)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
 RVJ  RVJ  '3-triazan-1-yl-L-alanine '  L-peptide  19  9  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RVJ
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
 RVJ  N    N  NH2   0  -0.773  -2.2242  -2.1686  -0.3220
 RVJ  CA   C  CH1   0  -0.171  -1.0909  -1.4680   0.2755
 RVJ  CB   C  CH2   0  -0.304  -1.3097  -1.4261   1.7942
 RVJ  NG   N  NH1   0  -0.451  -0.4645  -0.5412   2.5644
 RVJ  ND   N  NH1   0  -0.354   0.8949  -0.6263   2.2282
 RVJ  NE   N  NH2   0  -0.653   1.3044   0.4082   1.3636
 RVJ  C    C  C     0   0.574   0.1441  -2.2881  -0.0605
 RVJ  O    O  O     0  -0.561   0.3504  -3.4013   0.3544
 RVJ  H1   H  HNH2  0   0.354  -3.0670  -1.6451  -0.1199
 RVJ  H2   H  HNH2  0   0.366  -2.1437  -2.1653  -1.3319
 RVJ  HA   H  HCH1  0   0.211  -0.9617  -0.4458  -0.0989
 RVJ  HB3  H  HCH2  0   0.291  -2.3381  -1.1056   1.9795
 RVJ  HB2  H  HCH2  0   0.195  -1.2289  -2.4459   2.1786
 RVJ  H3   H  HNH1  0   0.276  -0.7797   0.4176   2.4621
 RVJ  H4   H  HNH1  0   0.351   1.4103  -0.5761   3.0962
 RVJ  H5   H  HNH2  0   0.356   1.7227   1.1699   1.8857
 RVJ  H6   H  HNH2  0   0.345   2.0115   0.0463   0.7392
 RVJ  OXT  O  OH1   0  -0.554   0.9418  -1.6888  -0.9394
 RVJ  HXT  H  HOH1  0   0.502   1.6873  -2.2718  -1.1490

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
 RVJ  N    CA   single  1.458  0.019  1.458
 RVJ  C    CA   single  1.525  0.021  1.525
 RVJ  C    O    double  1.231  0.020  1.231
 RVJ  CA   CB   single  1.521  0.033  1.521
 RVJ  CB   NG   single  1.446  0.020  1.446
 RVJ  NG   ND   single  1.403  0.020  1.403
 RVJ  ND   NE   single  1.409  0.020  1.409
 RVJ  N    H1   single  0.890  0.020  1.040
 RVJ  N    H2   single  0.890  0.020  1.040
 RVJ  CA   HA   single  0.970  0.020  0.970
 RVJ  CB   HB3  single  0.970  0.020  1.090
 RVJ  CB   HB2  single  0.970  0.020  1.090
 RVJ  NG   H3   single  0.890  0.020  1.040
 RVJ  ND   H4   single  0.890  0.020  1.040
 RVJ  NE   H5   single  0.890  0.020  1.040
 RVJ  NE   H6   single  0.890  0.020  1.040
 RVJ  C    OXT  single  1.330  0.020  1.330
 RVJ  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
 RVJ  H2   N    H1   105.27  3.000
 RVJ  H2   N    CA   110.16  3.000
 RVJ  H1   N    CA   108.44  3.000
 RVJ  HA   CA   C    109.00  3.000
 RVJ  HA   CA   CB   109.00  3.000
 RVJ  C    CA   CB   110.50  1.500
 RVJ  HA   CA   N    110.00  3.000
 RVJ  CB   CA   N    110.40  1.500
 RVJ  C    CA   N    111.00  2.800
 RVJ  HB2  CB   HB3  106.47  3.000
 RVJ  HB2  CB   NG   109.91  3.000
 RVJ  HB3  CB   NG   106.28  3.000
 RVJ  HB2  CB   CA   108.18  3.000
 RVJ  HB3  CB   CA   108.05  3.000
 RVJ  NG   CB   CA   117.42  3.000
 RVJ  H3   NG   ND   109.53  3.000
 RVJ  H3   NG   CB   110.06  3.000
 RVJ  ND   NG   CB   113.68  3.000
 RVJ  H4   ND   NE   110.02  3.000
 RVJ  H4   ND   NG   106.57  3.000
 RVJ  NE   ND   NG   112.59  3.000
 RVJ  H6   NE   H5   107.37  3.000
 RVJ  H6   NE   ND   108.63  3.000
 RVJ  H5   NE   ND   110.83  3.000
 RVJ  OXT  C    O    122.75  3.000
 RVJ  OXT  C    CA   112.97  3.000
 RVJ  O    C    CA   120.80  1.700
 RVJ  HXT  OXT  C    109.47  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
 RVJ  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 RVJ  Var_01    ND   NG   CB  CA  -46.28  30.0  3
 RVJ  Var_02    NE   ND   NG  CB   99.40  30.0  2
 RVJ  Var_03    H5   NE   ND  NG   96.27  30.0  2

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
 RVJ  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
 RVJ  plan-1  CA   0.020
 RVJ  plan-1  C    0.020
 RVJ  plan-1  O    0.020
 RVJ  plan-1  OXT  0.020
 RVJ  plan-1  HXT  0.020

