# 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 15:02:42 2012
#
#   Inital geometry file: a 50 line input string
#   Ligand name: (1S,2S)-2-methyl-1-(methylamino)cyclopropanecarboxylic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CN[C@]1(C[C@@H]1C)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
CPC        CPC '(1S,2S)-2-methyl-1-(methylamino)cyclopropanecarboxylic acid' L-peptide 20 9 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_CPC
#
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
CPC         N      N   NH1   .          1.9737    1.1952   -0.1078
CPC         CN     C   CH3   .          3.3764    0.8937    0.0287
CPC         CA     C   CT    .          1.0786    0.1936    0.4035
CPC         CB     C   CH1   .          1.0107   -1.2407   -0.1458
CPC         CG1    C   CH2   .         -0.1045   -0.2779   -0.4266
CPC         CG2    C   CH3   .          0.7867   -2.3943    0.7655
CPC         C      C   C     .          0.8707    0.3367    1.8836
CPC         O      O   O     .          1.6483    0.0782    2.8051
CPC         OXT    O   OH1   .         -0.3535    0.8228    2.2419
CPC        H       H   HNH1  .          1.7370    1.4060   -1.0605
CPC        HCN1    H   HCH3  .          3.9558    1.8019   -0.2851
CPC        HCN2    H   HCH3  .          3.7116    0.0195   -0.5951
CPC        HCN3    H   HCH3  .          3.6015    0.6692    1.1057
CPC        HB      H   HCH1  .          1.7051   -1.4825   -0.9774
CPC        HG13    H   HCH2  .         -0.2317    0.1175   -1.4506
CPC        HG12    H   HCH2  .         -1.0732   -0.4121    0.0899
CPC        HG21    H   HCH3  .         -0.1926   -2.3026    1.2990
CPC        HG22    H   HCH3  .          0.7809   -3.3466    0.1799
CPC        HG23    H   HCH3  .          1.6018   -2.4521    1.5285
CPC        HXT     H   HOH1  .         -0.4033    0.8836    3.2107
#
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
CPC   N       CN    single        1.441 0.020
CPC   N       CA    single        1.437 0.020
CPC   N      H      single        1.004 0.020
CPC   CN     HCN1   single        1.122 0.020
CPC   CN     HCN2   single        1.125 0.020
CPC   CN     HCN3   single        1.123 0.020
CPC   CA      CB    single        1.537 0.020
CPC   CA      CG1   single        1.520 0.020
CPC   CA      C     single        1.501 0.020
CPC   CB      CG1   single        1.500 0.020
CPC   CB      CG2   single        1.487 0.020
CPC   CB     HB     single        1.110 0.020
CPC   CG1    HG13   single        1.105 0.020
CPC   CG1    HG12   single        1.106 0.020
CPC   CG2    HG21   single        1.119 0.020
CPC   CG2    HG22   single        1.118 0.020
CPC   CG2    HG23   single        1.118 0.020
CPC   C       O     double        1.233 0.020
CPC   C       OXT   single        1.365 0.020
CPC   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
CPC  H        N       CA          109.70 3.000
CPC  H        N       CN          111.30 3.000
CPC   CA      N       CN          115.26 3.000
CPC  HCN3     CN     HCN2         108.46 3.000
CPC  HCN3     CN     HCN1         109.06 3.000
CPC  HCN2     CN     HCN1         108.67 3.000
CPC  HCN3     CN      N           109.13 3.000
CPC  HCN2     CN      N           113.58 3.000
CPC  HCN1     CN      N           107.87 3.000
CPC   C       CA      CG1         117.39 3.000
CPC   C       CA      CB          115.79 3.000
CPC   CG1     CA      CB           58.75 3.000
CPC   C       CA      N           111.75 3.000
CPC   CG1     CA      N           120.43 3.000
CPC   CB      CA      N           123.40 3.000
CPC  HB       CB      CG2         112.60 3.000
CPC  HB       CB      CG1         117.69 3.000
CPC   CG2     CB      CG1         120.04 3.000
CPC  HB       CB      CA          116.32 3.000
CPC   CG2     CB      CA          120.75 3.000
CPC   CG1     CB      CA           60.06 3.000
CPC  HG12     CG1    HG13         112.05 3.000
CPC  HG12     CG1     CB          119.08 3.000
CPC  HG13     CG1     CB          119.26 3.000
CPC  HG12     CG1     CA          117.66 3.000
CPC  HG13     CG1     CA          118.99 3.000
CPC   CB      CG1     CA           61.19 3.000
CPC  HG23     CG2    HG22         108.50 3.000
CPC  HG23     CG2    HG21         108.47 3.000
CPC  HG22     CG2    HG21         108.36 3.000
CPC  HG23     CG2     CB          110.40 3.000
CPC  HG22     CG2     CB          109.92 3.000
CPC  HG21     CG2     CB          111.13 3.000
CPC   OXT     C       O           116.36 3.000
CPC   OXT     C       CA          114.63 3.000
CPC   O       C       CA          129.00 3.000
CPC  HXT      OXT     C           109.26 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
CPC CONST_01       HXT     OXT     C       CA         -179.99   0.0 0
CPC Var_01        HCN1     CN      N       CA         -172.91  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
CPC chir_01   CA      CB      CG1     C     negativ
CPC chir_02   CB      CA      CG1     CG2   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
CPC plan-1     CA 0.020
CPC plan-1      C 0.020
CPC plan-1      O 0.020
CPC plan-1    OXT 0.020
CPC plan-1    HXT 0.020
