# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 21:15:45 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=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
 4WK  4WK  (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium  ligand  31  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4WK
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
 4WK  C1   C  CH3   0  -0.655  -0.7552   2.6324   0.0954
 4WK  C2   C  CH1   0  -0.229  -1.6701   1.4513  -0.2044
 4WK  C3   C  CH3   0  -0.671  -1.9791   1.3680  -1.6954
 4WK  C6   C  C     0   0.582   1.3754  -0.0036   0.3543
 4WK  C8   C  CH1   0  -0.264   2.5611  -0.5640  -0.4274
 4WK  C11  C  C     0   0.529  -2.0243  -1.0392   0.1120
 4WK  C4   C  CH1   0  -0.214  -1.0766   0.1374   0.3489
 4WK  N5   N  NH1   0  -0.626   0.1982  -0.1826  -0.2464
 4WK  O7   O  O     0  -0.474   1.5476   0.5171   1.4440
 4WK  C9   C  CH3   0  -0.657   2.7872  -2.0303  -0.0985
 4WK  N10  N  NT3   1  -0.772   3.7582   0.2297  -0.0537
 4WK  N13  N  NH2   0  -0.796  -3.1416  -1.0099   0.8448
 4WK  H14  H  HCH3  0   0.233  -0.5250   2.7086   1.1584
 4WK  H16  H  HCH3  0   0.221   0.1864   2.5612  -0.4522
 4WK  H15  H  HCH3  0   0.238  -1.2374   3.5621  -0.2090
 4WK  H17  H  HCH1  0   0.240  -2.6097   1.6190   0.3312
 4WK  H20  H  HCH3  0   0.222  -1.0804   1.1605  -2.2793
 4WK  H19  H  HCH3  0   0.237  -2.7184   0.6011  -1.9287
 4WK  H18  H  HCH3  0   0.242  -2.3793   2.3191  -2.0475
 4WK  H23  H  HCH1  0   0.334   2.4262  -0.4293  -1.5000
 4WK  H21  H  HCH1  0   0.299  -0.9266   0.2559   1.4246
 4WK  H22  H  HNH1  0   0.409   0.1754  -0.6638  -1.1337
 4WK  H26  H  HCH3  0   0.259   2.9657  -2.1750   0.9667
 4WK  H24  H  HCH3  0   0.271   1.9108  -2.6100  -0.3812
 4WK  H25  H  HCH3  0   0.274   3.6383  -2.4206  -0.6551
 4WK  H27  H  HNT3  0   0.466   3.8752   0.2780   0.9604
 4WK  H28  H  HNT3  0   0.481   4.6092  -0.1744  -0.4447
 4WK  H29  H  HNT3  0   0.480   3.7077   1.1904  -0.3940
 4WK  H31  H  HNH2  0   0.408  -3.8408  -1.7267   0.7363
 4WK  H30  H  HNH2  0   0.413  -3.3036  -0.3129   1.5517
 4WK  O12  O  O     0  -0.479  -1.7745  -1.9076  -0.7098

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
 4WK  N13  C11  single  1.337  0.020  1.337
 4WK  C11  O12  double  1.221  0.020  1.221
 4WK  C11  C4   single  1.529  0.020  1.529
 4WK  C4   C2   single  1.544  0.020  1.544
 4WK  C4   N5   single  1.443  0.020  1.443
 4WK  C2   C3   single  1.525  0.020  1.525
 4WK  C2   C1   single  1.524  0.020  1.524
 4WK  N5   C6   single  1.334  0.020  1.334
 4WK  O7   C6   double  1.220  0.020  1.220
 4WK  C6   C8   single  1.527  0.020  1.527
 4WK  C9   C8   single  1.520  0.020  1.520
 4WK  C8   N10  single  1.484  0.020  1.484
 4WK  C1   H14  single  0.970  0.020  1.090
 4WK  C1   H16  single  0.970  0.020  1.090
 4WK  C1   H15  single  0.970  0.020  1.090
 4WK  C2   H17  single  0.970  0.020  1.090
 4WK  C3   H20  single  0.970  0.020  1.090
 4WK  C3   H19  single  0.970  0.020  1.090
 4WK  C3   H18  single  0.970  0.020  1.090
 4WK  C8   H23  single  0.970  0.020  1.090
 4WK  C4   H21  single  0.970  0.020  1.090
 4WK  N5   H22  single  0.860  0.020  1.020
 4WK  C9   H26  single  0.970  0.020  1.090
 4WK  C9   H24  single  0.970  0.020  1.090
 4WK  C9   H25  single  0.970  0.020  1.090
 4WK  N10  H27  single  0.890  0.020  1.040
 4WK  N10  H28  single  0.890  0.020  1.040
 4WK  N10  H29  single  0.890  0.020  1.040
 4WK  N13  H31  single  0.860  0.020  1.020
 4WK  N13  H30  single  0.860  0.020  1.020

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
 4WK  H15  C1   H16  107.28  3.000
 4WK  H15  C1   H14  107.81  3.000
 4WK  H16  C1   H14  108.15  3.000
 4WK  H15  C1   C2   109.90  3.000
 4WK  H16  C1   C2   111.63  3.000
 4WK  H14  C1   C2   111.88  3.000
 4WK  H17  C2   C4   106.56  3.000
 4WK  H17  C2   C3   108.23  3.000
 4WK  C4   C2   C3   112.44  3.000
 4WK  H17  C2   C1   107.48  3.000
 4WK  C3   C2   C1   110.87  3.000
 4WK  C4   C2   C1   110.99  3.000
 4WK  H18  C3   H19  107.20  3.000
 4WK  H18  C3   H20  107.18  3.000
 4WK  H19  C3   H20  108.06  3.000
 4WK  H18  C3   C2   110.03  3.000
 4WK  H19  C3   C2   112.64  3.000
 4WK  H20  C3   C2   111.50  3.000
 4WK  O7   C6   N5   125.75  3.000
 4WK  O7   C6   C8   120.29  3.000
 4WK  N5   C6   C8   113.93  3.000
 4WK  H23  C8   N10  106.36  3.000
 4WK  H23  C8   C9   110.54  3.000
 4WK  N10  C8   C9   109.97  3.000
 4WK  H23  C8   C6   111.26  3.000
 4WK  N10  C8   C6   107.53  3.000
 4WK  C9   C8   C6   111.03  3.000
 4WK  N13  C11  O12  123.74  3.000
 4WK  O12  C11  C4   121.63  3.000
 4WK  N13  C11  C4   114.60  3.000
 4WK  H21  C4   N5   108.00  3.000
 4WK  H21  C4   C11  108.72  3.000
 4WK  N5   C4   C11  108.24  3.000
 4WK  H21  C4   C2   108.25  3.000
 4WK  N5   C4   C2   112.36  3.000
 4WK  C11  C4   C2   111.16  3.000
 4WK  H22  N5   C4   116.64  3.000
 4WK  H22  N5   C6   118.67  3.000
 4WK  C4   N5   C6   124.35  3.000
 4WK  H25  C9   H24  107.80  3.000
 4WK  H25  C9   H26  108.90  3.000
 4WK  H24  C9   H26  108.37  3.000
 4WK  H25  C9   C8   110.57  3.000
 4WK  H24  C9   C8   109.75  3.000
 4WK  H26  C9   C8   111.35  3.000
 4WK  H29  N10  H28  106.65  3.000
 4WK  H29  N10  H27  106.98  3.000
 4WK  H28  N10  H27  107.68  3.000
 4WK  H29  N10  C8   112.31  3.000
 4WK  H28  N10  C8   111.38  3.000
 4WK  H27  N10  C8   111.56  3.000
 4WK  H30  N13  H31  117.20  3.000
 4WK  H30  N13  C11  122.36  3.000
 4WK  H31  N13  C11  120.37  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
 4WK  CONST_01  C4   N5   C6   C8  180.00   0.0  0
 4WK  CONST_02  O7   C6   N5   C4    0.00   0.0  0
 4WK  CONST_03  H22  N5   C6   C8    0.00   0.0  0
 4WK  CONST_04  H31  N13  C11  C4  180.00   0.0  0
 4WK  CONST_05  H30  N13  C11  C4    0.00   0.0  0
 4WK  Var_01    H20  C3   C2   C1   64.64  30.0  3
 4WK  Var_02    H14  C1   C2   C3  179.89  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
 4WK  chir_01  C8  C6  C9   N10  positiv
 4WK  chir_02  C4  N5  C11  C2   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
 4WK  plan-1  C6   0.020
 4WK  plan-1  C8   0.020
 4WK  plan-1  C4   0.020
 4WK  plan-1  N5   0.020
 4WK  plan-1  O7   0.020
 4WK  plan-1  H22  0.020
 4WK  plan-2  C11  0.020
 4WK  plan-2  C4   0.020
 4WK  plan-2  N13  0.020
 4WK  plan-2  H31  0.020
 4WK  plan-2  H30  0.020
 4WK  plan-2  O12  0.020

