# 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 15:21:45 2012
#
#   Inital geometry file: a 59 line input string
#   Ligand name: {[(3S)-3-amino-3-carboxypropanoyl]oxy}(oxo)acetate (non-preferred name)
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)OC(=O)C([O-])=O)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
OXX        OXX '{[(3S)-3-amino-3-carboxypropanoyl]oxy}(oxo)acetate (non-preferred name)' L-peptide 20 14 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_OXX
#
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
OXX         N      N   NH2   .          1.3942   -0.6862    1.0835
OXX         CA     C   CH1   .          0.0279   -1.1337    0.9870
OXX         CB     C   CH2   .         -0.3138   -2.1729   -0.0984
OXX         CG     C   C     .         -0.3646   -1.5477   -1.4653
OXX         OD2    O   O     .         -1.3112   -1.5961   -2.2491
OXX         OD1    O   O2    .          0.8330   -1.0132   -1.8179
OXX         C2     C   C     .          1.0743    0.3097   -2.1930
OXX         O3     O   O     .          0.1134    1.0177   -2.4459
OXX         C1     C   C     .          2.6200    0.5636   -2.1526
OXX         O1     O   OC    .          3.1401    0.9557   -3.2148
OXX         O2     O   O     .          3.1487    0.3371   -1.0394
OXX         C      C   C     .         -0.3837   -1.7702    2.3115
OXX         O      O   O     .         -0.0211   -2.8304    2.8285
OXX         OXT    O   OH1   .         -1.2924   -1.0336    3.0111
OXX        H       H   HNH2  .          1.4970    0.2552    0.7296
OXX        H2      H   HNH2  .          2.0062   -1.2926    0.5738
OXX        HA      H   HCH1  .         -0.6264   -0.2242    0.8260
OXX        HB2     H   HCH2  .          0.4565   -2.9886   -0.1037
OXX        HB3     H   HCH2  .         -1.3145   -2.6288    0.1193
OXX        HO4     H   HOH1  .         -1.5126   -1.4889    3.8388
#
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
OXX   N       CA    single        1.441 0.020
OXX   N      H      single        1.011 0.020
OXX   N      H2     single        1.001 0.020
OXX   CA      CB    single        1.541 0.020
OXX   CA      C     single        1.526 0.020
OXX   CA     HA     single        1.132 0.020
OXX   CB      CG    single        1.504 0.020
OXX   CB     HB2    single        1.122 0.020
OXX   CB     HB3    single        1.121 0.020
OXX   CG      OD2   double        1.230 0.020
OXX   CG      OD1   single        1.358 0.020
OXX   OD1     C2    single        1.396 0.020
OXX   C2      O3    double        1.220 0.020
OXX   C2      C1    single        1.567 0.020
OXX   C1      O1    single        1.246 0.020
OXX   C1      O2    double        1.253 0.020
OXX   C       O     double        1.234 0.020
OXX   C       OXT   single        1.363 0.020
OXX   OXT    HO4    single        0.970 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
OXX  H2       N      H            108.89 3.000
OXX  H2       N       CA          110.94 3.000
OXX  H        N       CA          111.23 3.000
OXX  HA       CA      C           107.62 3.000
OXX  HA       CA      CB          108.27 3.000
OXX   C       CA      CB          105.68 3.000
OXX  HA       CA      N           107.94 3.000
OXX   C       CA      N           109.10 3.000
OXX   CB      CA      N           117.83 3.000
OXX  HB3      CB     HB2          108.55 3.000
OXX  HB3      CB      CG          108.39 3.000
OXX  HB2      CB      CG          108.73 3.000
OXX  HB3      CB      CA          109.60 3.000
OXX  HB2      CB      CA          109.96 3.000
OXX   CG      CB      CA          111.55 3.000
OXX   OD1     CG      OD2         121.92 3.000
OXX   OD1     CG      CB          111.70 3.000
OXX   OD2     CG      CB          126.07 3.000
OXX   C2      OD1     CG          126.52 3.000
OXX   C1      C2      O3          133.49 3.000
OXX   C1      C2      OD1         108.49 3.000
OXX   O3      C2      OD1         118.00 3.000
OXX   O2      C1      O1          129.65 3.000
OXX   O2      C1      C2          114.19 3.000
OXX   O1      C1      C2          116.15 3.000
OXX   OXT     C       O           116.43 3.000
OXX   OXT     C       CA          113.57 3.000
OXX   O       C       CA          129.99 3.000
OXX  HO4      OXT     C           109.61 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
OXX CONST_01       HO4     OXT     C       CA         -180.00   0.0 0
OXX Var_01         OD2     CG      CB      CA         -124.87  30.0 3
OXX Var_02         O3      C2      OD1     CG          -12.88  30.0 3
OXX Var_03         O1      C1      C2      OD1         122.67  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
OXX chir_01   CA      N       CB      C     negativ
#
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
OXX plan-1     C2 0.020
OXX plan-1     C1 0.020
OXX plan-1     O1 0.020
OXX plan-1     O2 0.020
OXX plan-2     CA 0.020
OXX plan-2      C 0.020
OXX plan-2      O 0.020
OXX plan-2    OXT 0.020
OXX plan-2    HO4 0.020
