# 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 MLE MLE 'N-METHYLLEUCINE ' L-peptide 23 9 . # data_comp_MLE # 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 MLE O O O 0.000 MLE C C C 0.000 MLE CA C CH1 0.000 MLE HA H HCH1 0.000 MLE N N NH1 0.000 MLE HN H HNH1 0.000 MLE CN C CH3 0.000 MLE HN3 H HCH3 0.000 MLE HN2 H HCH3 0.000 MLE HN1 H HCH3 0.000 MLE CB C CH2 0.000 MLE HB1 H HCH2 0.000 MLE HB2 H HCH2 0.000 MLE CG C CH1 0.000 MLE HG H HCH1 0.000 MLE CD2 C CH3 0.000 MLE HD23 H HCH3 0.000 MLE HD22 H HCH3 0.000 MLE HD21 H HCH3 0.000 MLE CD1 C CH3 0.000 MLE HD13 H HCH3 0.000 MLE HD12 H HCH3 0.000 MLE HD11 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MLE O C . . MLE C CA . END MLE CA N C . MLE HA CA . . MLE N n/a CA START MLE HN N . . MLE CN N HN1 . MLE HN3 CN . . MLE HN2 CN . . MLE HN1 CN . . MLE CB CA CG . MLE HB1 CB . . MLE HB2 CB . . MLE CG CB CD1 . MLE HG CG . . MLE CD2 CG HD21 . MLE HD23 CD2 . . MLE HD22 CD2 . . MLE HD21 CD2 . . MLE CD1 CG HD11 . MLE HD13 CD1 . . MLE HD12 CD1 . . MLE HD11 CD1 . . 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 MLE C O coval 1.410 0.020 MLE CA C coval 1.500 0.020 MLE HA CA coval 1.090 0.020 MLE N CA coval 1.450 0.020 MLE HN N coval 1.010 0.020 MLE CN N coval 1.450 0.020 MLE HN3 CN coval 1.090 0.020 MLE HN2 CN coval 1.090 0.020 MLE HN1 CN coval 1.090 0.020 MLE CB CA coval 1.524 0.020 MLE HB1 CB coval 1.090 0.020 MLE HB2 CB coval 1.090 0.020 MLE CG CB coval 1.524 0.020 MLE HG CG coval 1.090 0.020 MLE CD2 CG coval 1.524 0.020 MLE HD23 CD2 coval 1.090 0.020 MLE HD22 CD2 coval 1.090 0.020 MLE HD21 CD2 coval 1.090 0.020 MLE CD1 CG coval 1.524 0.020 MLE HD13 CD1 coval 1.090 0.020 MLE HD12 CD1 coval 1.090 0.020 MLE HD11 CD1 coval 1.090 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 MLE O C CA 120.500 3.000 MLE C CA HA 108.810 3.000 MLE C CA N 111.600 3.000 MLE C CA CB 109.470 3.000 MLE HA CA N 108.550 3.000 MLE HA CA CB 108.340 3.000 MLE N CA CB 110.000 3.000 MLE CA N HN 118.500 3.000 MLE CA N CN 120.000 3.000 MLE HN N CN 118.500 3.000 MLE N CN HN3 109.470 3.000 MLE N CN HN2 109.470 3.000 MLE N CN HN1 109.470 3.000 MLE HN3 CN HN2 109.470 3.000 MLE HN3 CN HN1 109.470 3.000 MLE HN2 CN HN1 109.470 3.000 MLE CA CB HB1 109.470 3.000 MLE CA CB HB2 109.470 3.000 MLE CA CB CG 111.000 3.000 MLE HB1 CB HB2 107.900 3.000 MLE HB1 CB CG 109.470 3.000 MLE HB2 CB CG 109.470 3.000 MLE CB CG HG 108.340 3.000 MLE CB CG CD2 111.000 3.000 MLE CB CG CD1 111.000 3.000 MLE HG CG CD2 108.340 3.000 MLE HG CG CD1 108.340 3.000 MLE CD2 CG CD1 111.000 3.000 MLE CG CD2 HD23 109.470 3.000 MLE CG CD2 HD22 109.470 3.000 MLE CG CD2 HD21 109.470 3.000 MLE HD23 CD2 HD22 109.470 3.000 MLE HD23 CD2 HD21 109.470 3.000 MLE HD22 CD2 HD21 109.470 3.000 MLE CG CD1 HD13 109.470 3.000 MLE CG CD1 HD12 109.470 3.000 MLE CG CD1 HD11 109.470 3.000 MLE HD13 CD1 HD12 109.470 3.000 MLE HD13 CD1 HD11 109.470 3.000 MLE HD12 CD1 HD11 109.470 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 MLE var_1 N CA CB CG 180.000 20.000 3 MLE var_2 CA CB CG CD1 180.000 20.000 3 MLE var_3 CB CG CD2 HD21 60.000 20.000 1 MLE var_4 CB CG CD1 HD11 60.000 20.000 1 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 MLE chir_01 CA N CB C negativ MLE chir_02 CG CB CD1 CD2 negativ