# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:03:11 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: (2S,3S)-2-amino-3-methylpentane-1,1-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[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
 IL0  IL0  (2S,3S)-2-amino-3-methylpentane-1,1-diol  peptide  24  9  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IL0
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
 IL0  N     N  NH2   0  -0.804  52.6342  76.2082  67.8117
 IL0  CA    C  CH1   0  -0.102  52.8655  77.6297  67.5811
 IL0  C     C  CH1   0   0.249  51.5768  78.2278  66.9982
 IL0  O     O  OH1   0  -0.652  51.3927  77.7850  65.6905
 IL0  CB    C  CH1   0  -0.224  54.1897  77.8042  66.8061
 IL0  CG1   C  CH2   0  -0.453  54.6024  79.2692  66.6257
 IL0  CG2   C  CH3   0  -0.650  54.2835  77.0292  65.4929
 IL0  CD1   C  CH3   0  -0.659  56.0819  79.4451  66.3045
 IL0  OXT   O  OH1   0  -0.668  51.5115  79.6238  67.0996
 IL0  H     H  HNH2  0   0.343  53.4515  75.8079  68.2567
 IL0  H2    H  HNH2  0   0.343  51.8801  76.0900  68.4780
 IL0  HA    H  HCH1  0   0.208  53.0101  78.1731  68.5295
 IL0  HB    H  HCH1  0   0.215  54.9354  77.3650  67.4844
 IL0  HG12  H  HCH2  0   0.207  54.0224  79.7262  65.8158
 IL0  HG13  H  HCH2  0   0.226  54.3746  79.8295  67.5375
 IL0  HG21  H  HCH3  0   0.216  55.3239  76.9342  65.1805
 IL0  HG22  H  HCH3  0   0.224  53.8827  76.0222  65.5973
 IL0  HG23  H  HCH3  0   0.215  53.7417  77.5255  64.6893
 IL0  HD11  H  HCH3  0   0.229  56.3425  80.5014  66.2332
 IL0  HD12  H  HCH3  0   0.218  56.7060  79.0020  67.0828
 IL0  HD13  H  HCH3  0   0.223  56.3534  78.9793  65.3570
 IL0  HXT   H  HOH1  0   0.448  52.2123  80.0196  66.5711
 IL0  H14   H  HCH1  0   0.197  50.7513  77.8894  67.6413
 IL0  H15   H  HOH1  0   0.451  50.5020  78.0217  65.4090

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
 IL0  N    CA    single  1.458  0.019  1.458
 IL0  N    H     single  0.860  0.020  0.860
 IL0  N    H2    single  0.890  0.020  1.040
 IL0  CA   C     single  1.525  0.021  1.525
 IL0  CA   CB    single  1.521  0.033  1.521
 IL0  CA   HA    single  0.970  0.020  0.970
 IL0  C    O     single  1.231  0.020  1.231
 IL0  C    OXT   single  1.401  0.020  1.401
 IL0  CB   CG1   single  1.533  0.020  1.533
 IL0  CB   CG2   single  1.528  0.020  1.528
 IL0  CB   HB    single  0.970  0.020  1.090
 IL0  CG1  CD1   single  1.524  0.020  1.524
 IL0  CG1  HG12  single  0.970  0.020  1.090
 IL0  CG1  HG13  single  0.970  0.020  1.090
 IL0  CG2  HG21  single  0.970  0.020  1.090
 IL0  CG2  HG22  single  0.970  0.020  1.090
 IL0  CG2  HG23  single  0.970  0.020  1.090
 IL0  CD1  HD11  single  0.970  0.020  1.090
 IL0  CD1  HD12  single  0.970  0.020  1.090
 IL0  CD1  HD13  single  0.970  0.020  1.090
 IL0  OXT  HXT   single  0.850  0.020  0.980
 IL0  C    H14   single  0.970  0.020  1.090
 IL0  O    H15   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
 IL0  H2    N    H     105.40  3.000
 IL0  H2    N    CA    109.62  3.000
 IL0  H     N    CA    114.00  3.000
 IL0  HA    CA   CB    109.00  3.000
 IL0  HA    CA   C     110.00  3.000
 IL0  CB    CA   C     110.50  1.500
 IL0  HA    CA   N     110.00  3.000
 IL0  CB    CA   N     110.40  1.500
 IL0  C     CA   N     111.00  2.800
 IL0  H14   C    OXT   103.25  3.000
 IL0  H14   C    O     110.61  3.000
 IL0  OXT   C    O     112.24  3.000
 IL0  H14   C    CA    106.75  3.000
 IL0  OXT   C    CA    120.80  1.700
 IL0  O     C    CA    120.80  1.700
 IL0  H15   O    C     108.56  3.000
 IL0  HB    CB   CG2   106.62  3.000
 IL0  HB    CB   CG1   105.77  3.000
 IL0  CG2   CB   CG1   111.54  3.000
 IL0  HB    CB   CA    103.11  3.000
 IL0  CG2   CB   CA    115.26  3.000
 IL0  CG1   CB   CA    113.45  3.000
 IL0  HG13  CG1  HG12  106.98  3.000
 IL0  HG13  CG1  CD1   108.58  3.000
 IL0  HG12  CG1  CD1   108.05  3.000
 IL0  HG13  CG1  CB    109.59  3.000
 IL0  HG12  CG1  CB    110.06  3.000
 IL0  CD1   CG1  CB    113.36  3.000
 IL0  HG23  CG2  HG22  108.01  3.000
 IL0  HG23  CG2  HG21  107.64  3.000
 IL0  HG22  CG2  HG21  107.34  3.000
 IL0  HG23  CG2  CB    111.87  3.000
 IL0  HG22  CG2  CB    111.35  3.000
 IL0  HG21  CG2  CB    110.43  3.000
 IL0  HD13  CD1  HD12  107.69  3.000
 IL0  HD13  CD1  HD11  107.32  3.000
 IL0  HD12  CD1  HD11  107.65  3.000
 IL0  HD13  CD1  CG1   112.06  3.000
 IL0  HD12  CD1  CG1   110.97  3.000
 IL0  HD11  CD1  CG1   110.95  3.000
 IL0  HXT   OXT  C     109.62  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
 IL0  Var_01  HD11  CD1  CG1  CB  -177.19  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
 IL0  chir_01  CA  N   C    CB   positiv
 IL0  chir_02  CB  CA  CG1  CG2  positiv

