# 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 TRP TRP 'TRYPTOPHAN ' L-peptide 24 14 . # data_comp_TRP # 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 TRP N N NH1 -0.204 TRP H H HNH1 0.204 TRP CA C CH1 0.058 TRP HA H HCH1 0.046 TRP CB C CH2 -0.068 TRP HB1 H HCH2 0.034 TRP HB2 H HCH2 0.034 TRP CG C CR5 -0.214 TRP CD1 C CR15 0.059 TRP HD1 H HCR5 0.056 TRP NE1 N NR15 -0.080 TRP HE1 H HNR5 0.179 TRP CE2 C CR56 0.109 TRP CD2 C CR56 -0.038 TRP CE3 C CR16 -0.081 TRP HE3 H HCR6 0.058 TRP CZ3 C CR16 -0.094 TRP HZ3 H HCR6 0.052 TRP CH2 C CR16 -0.053 TRP HH2 H HCR6 0.053 TRP CZ2 C CR16 -0.053 TRP HZ2 H HCR6 0.053 TRP C C C 0.318 TRP O O O -0.422 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 TRP N n/a CA START TRP H N . . TRP CA N C . TRP HA CA . . TRP CB CA CG . TRP HB1 CB . . TRP HB2 CB . . TRP CG CB CD1 . TRP CD1 CG NE1 . TRP HD1 CD1 . . TRP NE1 CD1 CE2 . TRP HE1 NE1 . . TRP CE2 NE1 CD2 . TRP CD2 CE2 CE3 . TRP CE3 CD2 CZ3 . TRP HE3 CE3 . . TRP CZ3 CE3 CH2 . TRP HZ3 CZ3 . . TRP CH2 CZ3 CZ2 . TRP HH2 CH2 . . TRP CZ2 CH2 HZ2 . TRP HZ2 CZ2 . . TRP C CA . END TRP O C . . TRP CD2 CG . ADD TRP CZ2 CE2 . ADD 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 TRP N H coval 0.860 0.020 TRP N CA coval 1.458 0.019 TRP CA HA coval 0.980 0.020 TRP CA CB coval 1.530 0.020 TRP CB HB1 coval 0.970 0.020 TRP CB HB2 coval 0.970 0.020 TRP CB CG coval 1.498 0.031 TRP CG CD2 coval 1.433 0.018 TRP CG CD1 coval 1.365 0.025 TRP CD1 HD1 coval 0.930 0.020 TRP CD1 NE1 coval 1.374 0.011 TRP NE1 HE1 coval 0.860 0.020 TRP NE1 CE2 coval 1.370 0.011 TRP CE2 CZ2 coval 1.394 0.021 TRP CE2 CD2 coval 1.409 0.017 TRP CD2 CE3 coval 1.398 0.016 TRP CE3 HE3 coval 0.930 0.020 TRP CE3 CZ3 coval 1.382 0.030 TRP CZ3 HZ3 coval 0.930 0.020 TRP CZ3 CH2 coval 1.400 0.025 TRP CH2 HH2 coval 0.930 0.020 TRP CH2 CZ2 coval 1.368 0.019 TRP CZ2 HZ2 coval 0.930 0.020 TRP CA C coval 1.525 0.021 TRP C O coval 1.231 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 TRP H N CA 114.000 3.000 TRP HA CA CB 109.000 3.000 TRP CB CA C 110.100 1.900 TRP HA CA C 109.000 3.000 TRP N CA HA 110.000 3.000 TRP N CA CB 110.500 1.700 TRP HB1 CB HB2 110.000 3.000 TRP HB2 CB CG 108.000 3.000 TRP HB1 CB CG 108.000 3.000 TRP CA CB HB1 109.000 3.000 TRP CA CB HB2 109.000 3.000 TRP CA CB CG 113.600 1.900 TRP CB CG CD2 126.800 1.400 TRP CD1 CG CD2 106.300 1.600 TRP CB CG CD1 126.900 1.500 TRP HD1 CD1 NE1 124.900 3.000 TRP CG CD1 HD1 124.900 3.000 TRP CG CD1 NE1 110.200 1.300 TRP HE1 NE1 CE2 125.550 3.000 TRP CD1 NE1 HE1 125.550 3.000 TRP CD1 NE1 CE2 108.900 1.800 TRP NE1 CE2 CZ2 130.100 1.500 TRP CD2 CE2 CZ2 122.400 1.000 TRP NE1 CE2 CD2 107.400 1.200 TRP CE2 CD2 CE3 118.000 1.000 TRP CE2 CD2 CG 107.200 1.200 TRP CG CD2 CE3 133.900 1.000 TRP HE3 CE3 CZ3 120.700 3.000 TRP CD2 CE3 HE3 120.700 3.000 TRP CD2 CE3 CZ3 118.600 1.300 TRP HZ3 CZ3 CH2 119.450 3.000 TRP CE3 CZ3 HZ3 119.450 3.000 TRP CE3 CZ3 CH2 121.100 1.300 TRP HH2 CH2 CZ2 119.250 3.000 TRP CZ3 CH2 HH2 119.250 3.000 TRP CZ3 CH2 CZ2 121.500 1.300 TRP CH2 CZ2 HZ2 121.250 3.000 TRP CE2 CZ2 HZ2 121.250 3.000 TRP CH2 CZ2 CE2 117.500 1.300 TRP N CA C 111.200 2.800 TRP CA C O 120.800 1.700 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 TRP chi1 N CA CB CG 180.000 15.000 3 TRP chi2 CA CB CG CD1 90.000 20.000 2 TRP CONST_01 CB CG CD1 NE1 180.000 0.000 0 TRP CONST_02 CG CD1 NE1 CE2 0.000 0.000 0 TRP CONST_03 CD1 NE1 CE2 CD2 0.000 0.000 0 TRP CONST_04 NE1 CE2 CD2 CE3 180.000 0.000 0 TRP CONST_05 CE2 CD2 CE3 CZ3 0.000 0.000 0 TRP CONST_06 CD2 CE3 CZ3 CH2 0.000 0.000 0 TRP CONST_07 CE3 CZ3 CH2 CZ2 0.000 0.000 0 TRP CONST_08 CZ3 CH2 CZ2 CE2 0.000 0.000 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 TRP 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 TRP plan CB 0.020 TRP plan CG 0.020 TRP plan CD1 0.020 TRP plan NE1 0.020 TRP plan CD2 0.020 TRP plan CE2 0.020 TRP plan CZ2 0.020 TRP plan CH2 0.020 TRP plan CE3 0.020 TRP plan CZ3 0.020 TRP plan HD1 0.020 TRP plan HE1 0.020 TRP plan HH2 0.020 TRP plan HE3 0.020 TRP plan HZ3 0.020