# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:49:40 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: L-alloisoleucine
#   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
 IIL  IIL  'L-alloisoleucine         '  L-peptide  21  9  .  2012-08-28  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IIL
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
 IIL  N     N  NH2    0  -0.804  25.7305  2.1110  -7.2616
 IIL  CA    C  CH1    0  -0.154  24.5733  2.3571  -6.4054
 IIL  C     C  C      0   0.401  24.5843  1.2714  -5.3055
 IIL  O     O  O      0  -0.610  24.5812  1.6448  -4.1162
 IIL  CB    C  CH1    0  -0.231  23.2140  2.3807  -7.1399
 IIL  CG2   C  CH3    0  -0.672  23.1967  3.4487  -8.2300
 IIL  CG1   C  CH2    0  -0.416  22.0532  2.5837  -6.1601
 IIL  CD1   C  CH3    0  -0.666  20.6693  2.5014  -6.7937
 IIL  OXT   O  OC    -1  -0.612  24.5941  0.0914  -5.7176
 IIL  H     H  HNH2   0   0.333  25.7525  2.7640  -8.0346
 IIL  H2    H  HNH2   0   0.323  25.6324  1.1883  -7.6685
 IIL  HA    H  HCH1   0   0.181  24.7130  3.3382  -5.9358
 IIL  HB    H  HCH1   0   0.192  23.0863  1.3995  -7.6162
 IIL  HG21  H  HCH3   0   0.231  22.2710  3.4298  -8.8058
 IIL  HG22  H  HCH3   0   0.209  23.2965  4.4477  -7.7969
 IIL  HG23  H  HCH3   0   0.217  24.0067  3.3159  -8.9483
 IIL  HG12  H  HCH2   0   0.223  22.1068  1.8335  -5.3680
 IIL  HG13  H  HCH2   0   0.201  22.1711  3.5531  -5.6628
 IIL  HD11  H  HCH3   0   0.225  19.8894  2.5501  -6.0327
 IIL  HD12  H  HCH3   0   0.218  20.4840  3.3123  -7.4984
 IIL  HD13  H  HCH3   0   0.213  20.5425  1.5610  -7.3341

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
 IIL  N    CA    single  1.458  0.019  1.458
 IIL  N    H     single  0.860  0.020  0.860
 IIL  N    H2    single  0.890  0.020  1.040
 IIL  CA   C     single  1.525  0.021  1.525
 IIL  CA   CB    single  1.540  0.027  1.540
 IIL  CA   HA    single  0.970  0.020  0.970
 IIL  C    O     deloc   1.231  0.020  1.231
 IIL  C    OXT   deloc   1.250  0.020  1.250
 IIL  CB   CG2   single  1.526  0.020  1.526
 IIL  CB   CG1   single  1.532  0.020  1.532
 IIL  CB   HB    single  0.970  0.020  1.090
 IIL  CG2  HG21  single  0.970  0.020  1.090
 IIL  CG2  HG22  single  0.970  0.020  1.090
 IIL  CG2  HG23  single  0.970  0.020  1.090
 IIL  CG1  CD1   single  1.524  0.020  1.524
 IIL  CG1  HG12  single  0.970  0.020  1.090
 IIL  CG1  HG13  single  0.970  0.020  1.090
 IIL  CD1  HD11  single  0.970  0.020  1.090
 IIL  CD1  HD12  single  0.970  0.020  1.090
 IIL  CD1  HD13  single  0.970  0.020  1.090

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
 IIL  H2    N    H     106.44  3.000
 IIL  H2    N    CA    108.19  3.000
 IIL  H     N    CA    114.00  3.000
 IIL  HA    CA   CB    109.00  3.000
 IIL  HA    CA   C     109.00  3.000
 IIL  CB    CA   C     111.60  2.000
 IIL  HA    CA   N     110.00  3.000
 IIL  CB    CA   N     111.50  1.700
 IIL  C     CA   N     111.00  2.800
 IIL  OXT   C    O     126.68  3.000
 IIL  OXT   C    CA    115.38  3.000
 IIL  O     C    CA    120.80  1.700
 IIL  HB    CB   CG1   107.92  3.000
 IIL  HB    CB   CG2   108.31  3.000
 IIL  CG1   CB   CG2   110.82  3.000
 IIL  HB    CB   CA    107.15  3.000
 IIL  CG1   CB   CA    111.37  3.000
 IIL  CG2   CB   CA    111.11  3.000
 IIL  HG23  CG2  HG22  107.72  3.000
 IIL  HG23  CG2  HG21  106.30  3.000
 IIL  HG22  CG2  HG21  107.61  3.000
 IIL  HG23  CG2  CB    112.13  3.000
 IIL  HG22  CG2  CB    110.82  3.000
 IIL  HG21  CG2  CB    112.00  3.000
 IIL  HG13  CG1  HG12  105.85  3.000
 IIL  HG13  CG1  CD1   109.52  3.000
 IIL  HG12  CG1  CD1   107.99  3.000
 IIL  HG13  CG1  CB    109.01  3.000
 IIL  HG12  CG1  CB    109.60  3.000
 IIL  CD1   CG1  CB    114.51  3.000
 IIL  HD13  CD1  HD12  107.51  3.000
 IIL  HD13  CD1  HD11  107.50  3.000
 IIL  HD12  CD1  HD11  107.23  3.000
 IIL  HD13  CD1  CG1   110.95  3.000
 IIL  HD12  CD1  CG1   112.51  3.000
 IIL  HD11  CD1  CG1   110.90  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
 IIL  Var_01  HD11  CD1  CG1  CB  174.11  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
 IIL  chir_01  CA  N   C    CB   positiv
 IIL  chir_02  CB  CA  CG2  CG1  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
 IIL  plan-1  CA   0.020
 IIL  plan-1  C    0.020
 IIL  plan-1  O    0.020
 IIL  plan-1  OXT  0.020

