# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:11:40 2012
#
#   Inital geometry file: a 58 line input string
#   Ligand name: (2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@H]([C@H](N)C(O)=O)[C@@H](O)CO
#
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
ILX        ILX '(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoic acid (non-preferred name)' L-peptide 24 11 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_ILX
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ILX         N      N   NH2   .         -0.4766    2.9311    4.6147
ILX         CA     C   CH1   .          0.6468    2.1506    4.1475
ILX         C      C   C     .          1.9874    2.8074    4.4762
ILX         O      O   O     .          2.3134    3.9910    4.3303
ILX         CB     C   CH1   .          0.5426    1.8260    2.6330
ILX         CG1    C   CH1   .          1.6721    0.8734    2.1964
ILX         OG1    O   OH1   .          1.8080   -0.2019    3.1078
ILX         CG2    C   CH3   .          0.5453    3.0822    1.7896
ILX         CD1    C   CH2   .          1.4128    0.3727    0.7692
ILX         OD1    O   OH1   .          1.9469   -0.9375    0.6918
ILX         OXT    O   OH1   .          2.9322    1.9808    5.0000
ILX        H       H   HNH2  .         -0.1731    3.8037    5.0026
ILX        H2      H   HNH2  .         -0.9906    2.4253    5.3088
ILX        HA      H   HCH1  .          0.6220    1.1680    4.7165
ILX        HB      H   HCH1  .         -0.4327    1.2825    2.4723
ILX        HG11    H   HCH1  .          2.6674    1.4041    2.2430
ILX        HG1     H   HOH1  .          1.0268   -0.7626    3.0265
ILX        HG21    H   HCH3  .          1.5690    3.2832    1.3876
ILX        HG22    H   HCH3  .         -0.1570    2.9770    0.9274
ILX        HG23    H   HCH3  .          0.2264    3.9668    2.3918
ILX        HD12    H   HCH2  .          1.9119    1.0512    0.0295
ILX        HD13    H   HCH2  .          0.3109    0.3363    0.5508
ILX        HD1     H   HOH1  .          1.9230   -1.1908   -0.2380
ILX        HXT     H   HOH1  .          3.7451    2.4836    5.1768
#
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
ILX   N       CA    single        1.446 0.020
ILX   N      H      single        1.002 0.020
ILX   N      H2     single        1.001 0.020
ILX   CA      C     single        1.529 0.020
ILX   CA      CB    single        1.552 0.020
ILX   CA     HA     single        1.136 0.020
ILX   C       O     double        1.236 0.020
ILX   C       OXT   single        1.360 0.020
ILX   CB      CG1   single        1.541 0.020
ILX   CB      CG2   single        1.513 0.020
ILX   CB     HB     single        1.128 0.020
ILX   CG1     OG1   single        1.416 0.020
ILX   CG1     CD1   single        1.535 0.020
ILX   CG1    HG11   single        1.129 0.020
ILX   OG1    HG1    single        0.965 0.020
ILX   CG2    HG21   single        1.118 0.020
ILX   CG2    HG22   single        1.117 0.020
ILX   CG2    HG23   single        1.117 0.020
ILX   CD1     OD1   single        1.417 0.020
ILX   CD1    HD12   single        1.121 0.020
ILX   CD1    HD13   single        1.124 0.020
ILX   OD1    HD1    single        0.964 0.020
ILX   OXT    HXT    single        0.972 0.020
#
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
ILX  H2       N      H            109.09 3.000
ILX  H2       N       CA          110.51 3.000
ILX  H        N       CA          111.10 3.000
ILX  HA       CA      CB          107.85 3.000
ILX  HA       CA      C           106.45 3.000
ILX   CB      CA      C           111.01 3.000
ILX  HA       CA      N           106.75 3.000
ILX   CB      CA      N           112.08 3.000
ILX   C       CA      N           112.34 3.000
ILX   OXT     C       O           116.36 3.000
ILX   OXT     C       CA          115.52 3.000
ILX   O       C       CA          128.12 3.000
ILX  HB       CB      CG2         108.80 3.000
ILX  HB       CB      CG1         107.19 3.000
ILX   CG2     CB      CG1         110.74 3.000
ILX  HB       CB      CA          107.32 3.000
ILX   CG2     CB      CA          111.73 3.000
ILX   CG1     CB      CA          110.88 3.000
ILX  HG11     CG1     CD1         109.92 3.000
ILX  HG11     CG1     OG1         104.23 3.000
ILX   CD1     CG1     OG1         111.53 3.000
ILX  HG11     CG1     CB          110.12 3.000
ILX   CD1     CG1     CB          109.97 3.000
ILX   OG1     CG1     CB          110.95 3.000
ILX  HG1      OG1     CG1         108.02 3.000
ILX  HG23     CG2    HG22         108.14 3.000
ILX  HG23     CG2    HG21         108.24 3.000
ILX  HG22     CG2    HG21         108.37 3.000
ILX  HG23     CG2     CB          110.89 3.000
ILX  HG22     CG2     CB          110.55 3.000
ILX  HG21     CG2     CB          110.57 3.000
ILX  HD13     CD1    HD12         109.14 3.000
ILX  HD13     CD1     OD1         109.20 3.000
ILX  HD12     CD1     OD1         110.84 3.000
ILX  HD13     CD1     CG1         110.91 3.000
ILX  HD12     CD1     CG1         109.94 3.000
ILX   OD1     CD1     CG1         106.79 3.000
ILX  HD1      OD1     CD1         106.64 3.000
ILX  HXT      OXT     C           109.67 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
ILX CONST_01       HXT     OXT     C       CA         -179.93   0.0 0
#
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
ILX chir_01   CA      N       C       CB    positiv
ILX chir_02   CB      CA      CG1     CG2   positiv
ILX chir_03   CG1     OG1     CB      CD1   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
ILX plan-1     CA 0.020
ILX plan-1      C 0.020
ILX plan-1      O 0.020
ILX plan-1    OXT 0.020
ILX plan-1    HXT 0.020
