# 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 15:05:37 2012
#
#   Inital geometry file: a 57 line input string
#   Ligand name: 3,3-dimethyl-L-aspartic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)([C@H](N)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
DMK        DMK '3,3-dimethyl-L-aspartic acid' L-peptide 22 11 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_DMK
#
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
DMK         N      N   NH2   .         -1.8026   -0.6301   -2.0802
DMK         CA     C   CH1   .         -2.6093   -0.0421   -1.0395
DMK         CB     C   CT    .         -1.8421    1.0439   -0.2297
DMK         CG1    C   C     .         -2.8495    1.8363    0.5806
DMK         CG2    C   CH3   .         -0.8803    0.3794    0.7484
DMK         CG3    C   CH3   .         -1.0786    1.9863   -1.1462
DMK         OD1    O   OH1   .         -3.5500    1.0958    1.4858
DMK         OD2    O   O     .         -3.1106    3.0401    0.5261
DMK         C      C   C     .         -3.9163    0.5484   -1.5708
DMK         O      O   O     .         -4.0711    1.3441   -2.5025
DMK         OXT    O   OH1   .         -5.0328    0.1289   -0.9212
DMK        H       H   HNH2  .         -2.2407   -0.5330   -2.9761
DMK        H2      H   HNH2  .         -1.6411   -1.6000   -1.8926
DMK        HCA     H   HCH1  .         -2.8937   -0.8641   -0.3105
DMK        HG21    H   HCH3  .         -0.4307    1.1533    1.4168
DMK        HG22    H   HCH3  .         -0.0579   -0.1365    0.1980
DMK        HG23    H   HCH3  .         -1.4239   -0.3694    1.3742
DMK        HG31    H   HCH3  .         -1.7336    2.3466   -1.9761
DMK        HG32    H   HCH3  .         -0.7250    2.8753   -0.5677
DMK        HG33    H   HCH3  .         -0.1915    1.4680   -1.5818
DMK        HD1     H   HOH1  .         -4.1714    1.6715    1.9625
DMK        HO1     H   HOH1  .         -5.8194    0.5454   -1.3143
#
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
DMK   N       CA    single        1.442 0.020
DMK   N      H      single        1.002 0.020
DMK   N      H2     single        1.001 0.020
DMK   CA      CB    single        1.557 0.020
DMK   CA      C     single        1.529 0.020
DMK   CA     HCA    single        1.135 0.020
DMK   CB      CG1   single        1.516 0.020
DMK   CB      CG2   single        1.524 0.020
DMK   CB      CG3   single        1.520 0.020
DMK   CG1     OD1   single        1.363 0.020
DMK   CG1     OD2   double        1.233 0.020
DMK   CG2    HG21   single        1.117 0.020
DMK   CG2    HG22   single        1.116 0.020
DMK   CG2    HG23   single        1.117 0.020
DMK   CG3    HG31   single        1.117 0.020
DMK   CG3    HG32   single        1.118 0.020
DMK   CG3    HG33   single        1.116 0.020
DMK   OD1    HD1    single        0.972 0.020
DMK   C       O     double        1.235 0.020
DMK   C       OXT   single        1.358 0.020
DMK   OXT    HO1    single        0.973 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
DMK  H2       N      H            109.40 3.000
DMK  H2       N       CA          110.49 3.000
DMK  H        N       CA          111.17 3.000
DMK  HCA      CA      C           106.78 3.000
DMK  HCA      CA      CB          107.13 3.000
DMK   C       CA      CB          109.42 3.000
DMK  HCA      CA      N           107.96 3.000
DMK   C       CA      N           112.63 3.000
DMK   CB      CA      N           112.60 3.000
DMK   CG3     CB      CG2         109.89 3.000
DMK   CG3     CB      CG1         109.38 3.000
DMK   CG2     CB      CG1         107.71 3.000
DMK   CG3     CB      CA          111.49 3.000
DMK   CG2     CB      CA          109.92 3.000
DMK   CG1     CB      CA          108.37 3.000
DMK   OD2     CG1     OD1         116.80 3.000
DMK   OD2     CG1     CB          128.85 3.000
DMK   OD1     CG1     CB          114.35 3.000
DMK  HG23     CG2    HG22         108.97 3.000
DMK  HG23     CG2    HG21         108.97 3.000
DMK  HG22     CG2    HG21         108.59 3.000
DMK  HG23     CG2     CB          110.16 3.000
DMK  HG22     CG2     CB          110.49 3.000
DMK  HG21     CG2     CB          109.63 3.000
DMK  HG33     CG3    HG32         108.65 3.000
DMK  HG33     CG3    HG31         109.03 3.000
DMK  HG32     CG3    HG31         108.27 3.000
DMK  HG33     CG3     CB          110.28 3.000
DMK  HG32     CG3     CB          109.87 3.000
DMK  HG31     CG3     CB          110.70 3.000
DMK  HD1      OD1     CG1         109.42 3.000
DMK   OXT     C       O           117.18 3.000
DMK   OXT     C       CA          114.65 3.000
DMK   O       C       CA          128.17 3.000
DMK  HO1      OXT     C           109.83 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
DMK CONST_01       HO1     OXT     C       CA         -179.99   0.0 0
DMK CONST_02       HD1     OD1     CG1     CB         -180.00   0.0 0
DMK Var_01         OD1     CG1     CB      CA           61.19  30.0 3
DMK Var_02        HG21     CG2     CB      CA         -172.73  30.0 3
DMK Var_03        HG31     CG3     CB      CA           48.22  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
DMK 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
DMK plan-1     CB 0.020
DMK plan-1    CG1 0.020
DMK plan-1    OD1 0.020
DMK plan-1    OD2 0.020
DMK plan-1    HD1 0.020
DMK plan-2     CA 0.020
DMK plan-2      C 0.020
DMK plan-2      O 0.020
DMK plan-2    OXT 0.020
DMK plan-2    HO1 0.020
