# 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 INH . 'N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHE' non-polymer 70 35 . # data_comp_INH # 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 INH O28 O O 0.000 INH C27 C C 0.000 INH N29 N NH1 0.000 INH H64 H HNH1 0.000 INH C30 C CR6 0.000 INH C31 C CR16 0.000 INH H65 H HCR6 0.000 INH C32 C CR16 0.000 INH H66 H HCR6 0.000 INH C33 C CR16 0.000 INH H67 H HCR6 0.000 INH C34 C CR16 0.000 INH H68 H HCR6 0.000 INH C35 C CR16 0.000 INH H69 H HCR6 0.000 INH C19 C CH1 0.000 INH H52 H HCH1 0.000 INH C20 C CH2 0.000 INH H53 H HCH2 0.000 INH H54 H HCH2 0.000 INH C21 C CH2 0.000 INH H55 H HCH2 0.000 INH H56 H HCH2 0.000 INH C22 C CH2 0.000 INH H57 H HCH2 0.000 INH H58 H HCH2 0.000 INH N23 N NH1 0.000 INH H59 H HNH1 0.000 INH C24 C C 0.000 INH N26 N NH2 0.000 INH H63 H HNH2 0.000 INH H62 H HNH2 0.000 INH N25 N NH2 0.000 INH H61 H HNH2 0.000 INH H60 H HNH2 0.000 INH N18 N NH1 0.000 INH H51 H HNH1 0.000 INH C16 C C 0.000 INH O17 O O 0.000 INH C7 C CH1 0.000 INH H41 H HCH1 0.000 INH N6 N NH2 0.000 INH H40 H HNH2 0.000 INH H70 H HNH2 0.000 INH C2 C CH1 0.000 INH H39 H HCH1 0.000 INH C3 C C 0.000 INH O5 O O 0.000 INH O4 O O 0.000 INH C1 C CH3 0.000 INH H38 H HCH3 0.000 INH H37 H HCH3 0.000 INH H36 H HCH3 0.000 INH C8 C CH2 0.000 INH H42 H HCH2 0.000 INH H43 H HCH2 0.000 INH C9 C CH2 0.000 INH H44 H HCH2 0.000 INH H45 H HCH2 0.000 INH C10 C CR6 0.000 INH C11 C CR16 0.000 INH H46 H HCR6 0.000 INH C12 C CR16 0.000 INH H47 H HCR6 0.000 INH C13 C CR16 0.000 INH H48 H HCR6 0.000 INH C14 C CR16 0.000 INH H49 H HCR6 0.000 INH C15 C CR16 0.000 INH H50 H HCR6 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 INH O28 n/a C27 START INH C27 O28 C19 . INH N29 C27 C30 . INH H64 N29 . . INH C30 N29 C31 . INH C31 C30 C32 . INH H65 C31 . . INH C32 C31 C33 . INH H66 C32 . . INH C33 C32 C34 . INH H67 C33 . . INH C34 C33 C35 . INH H68 C34 . . INH C35 C34 H69 . INH H69 C35 . . INH C19 C27 N18 . INH H52 C19 . . INH C20 C19 C21 . INH H53 C20 . . INH H54 C20 . . INH C21 C20 C22 . INH H55 C21 . . INH H56 C21 . . INH C22 C21 N23 . INH H57 C22 . . INH H58 C22 . . INH N23 C22 C24 . INH H59 N23 . . INH C24 N23 N25 . INH N26 C24 H62 . INH H63 N26 . . INH H62 N26 . . INH N25 C24 H60 . INH H61 N25 . . INH H60 N25 . . INH N18 C19 C16 . INH H51 N18 . . INH C16 N18 C7 . INH O17 C16 . . INH C7 C16 C8 . INH H41 C7 . . INH N6 C7 C2 . INH H40 N6 . . INH H70 N6 . . INH C2 N6 C1 . INH H39 C2 . . INH C3 C2 O4 . INH O5 C3 . . INH O4 C3 . . INH C1 C2 H36 . INH H38 C1 . . INH H37 C1 . . INH H36 C1 . . INH C8 C7 C9 . INH H42 C8 . . INH H43 C8 . . INH C9 C8 C10 . INH H44 C9 . . INH H45 C9 . . INH C10 C9 C11 . INH C11 C10 C12 . INH H46 C11 . . INH C12 C11 C13 . INH H47 C12 . . INH C13 C12 C14 . INH H48 C13 . . INH C14 C13 C15 . INH H49 C14 . . INH C15 C14 H50 . INH H50 C15 . END INH C10 C15 . ADD INH C30 C35 . 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 INH C27 O28 coval 1.410 0.020 INH N29 C27 coval 1.330 0.020 INH H64 N29 coval 1.010 0.020 INH C30 N29 coval 1.330 0.020 INH C30 C35 coval 1.390 0.020 INH C31 C30 coval 1.390 0.020 INH H65 C31 coval 1.090 0.020 INH C32 C31 coval 1.390 0.020 INH H66 C32 coval 1.090 0.020 INH C33 C32 coval 1.390 0.020 INH H67 C33 coval 1.090 0.020 INH C34 C33 coval 1.390 0.020 INH H68 C34 coval 1.090 0.020 INH C35 C34 coval 1.390 0.020 INH H69 C35 coval 1.090 0.020 INH C19 C27 coval 1.500 0.020 INH H52 C19 coval 1.090 0.020 INH C20 C19 coval 1.524 0.020 INH H53 C20 coval 1.090 0.020 INH H54 C20 coval 1.090 0.020 INH C21 C20 coval 1.524 0.020 INH H55 C21 coval 1.090 0.020 INH H56 C21 coval 1.090 0.020 INH C22 C21 coval 1.524 0.020 INH H57 C22 coval 1.090 0.020 INH H58 C22 coval 1.090 0.020 INH N23 C22 coval 1.450 0.020 INH H59 N23 coval 1.010 0.020 INH C24 N23 coval 1.330 0.020 INH N26 C24 coval 1.332 0.020 INH H63 N26 coval 1.015 0.020 INH H62 N26 coval 1.015 0.020 INH N25 C24 coval 1.332 0.020 INH H61 N25 coval 1.015 0.020 INH H60 N25 coval 1.015 0.020 INH N18 C19 coval 1.450 0.020 INH H51 N18 coval 1.010 0.020 INH C16 N18 coval 1.330 0.020 INH O17 C16 coval 1.410 0.020 INH C7 C16 coval 1.500 0.020 INH H41 C7 coval 1.090 0.020 INH N6 C7 coval 1.450 0.020 INH H40 N6 coval 1.015 0.020 INH H70 N6 coval 1.015 0.020 INH C2 N6 coval 1.450 0.020 INH H39 C2 coval 1.090 0.020 INH C3 C2 coval 1.500 0.020 INH O5 C3 coval 1.410 0.020 INH O4 C3 coval 1.410 0.020 INH C1 C2 coval 1.524 0.020 INH H38 C1 coval 1.090 0.020 INH H37 C1 coval 1.090 0.020 INH H36 C1 coval 1.090 0.020 INH C8 C7 coval 1.524 0.020 INH H42 C8 coval 1.090 0.020 INH H43 C8 coval 1.090 0.020 INH C9 C8 coval 1.524 0.020 INH H44 C9 coval 1.090 0.020 INH H45 C9 coval 1.090 0.020 INH C10 C9 coval 1.511 0.020 INH C10 C15 coval 1.390 0.020 INH C11 C10 coval 1.390 0.020 INH H46 C11 coval 1.090 0.020 INH C12 C11 coval 1.390 0.020 INH H47 C12 coval 1.090 0.020 INH C13 C12 coval 1.390 0.020 INH H48 C13 coval 1.090 0.020 INH C14 C13 coval 1.390 0.020 INH H49 C14 coval 1.090 0.020 INH C15 C14 coval 1.390 0.020 INH H50 C15 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 INH O28 C27 N29 123.000 3.000 INH O28 C27 C19 120.500 3.000 INH N29 C27 C19 116.500 3.000 INH C27 N29 H64 120.000 3.000 INH C27 N29 C30 120.000 3.000 INH H64 N29 C30 120.000 3.000 INH N29 C30 C31 120.000 3.000 INH N29 C30 C35 120.000 3.000 INH C31 C30 C35 120.000 3.000 INH C30 C31 H65 120.000 3.000 INH C30 C31 C32 120.000 3.000 INH H65 C31 C32 120.000 3.000 INH C31 C32 H66 120.000 3.000 INH C31 C32 C33 120.000 3.000 INH H66 C32 C33 120.000 3.000 INH C32 C33 H67 120.000 3.000 INH C32 C33 C34 120.000 3.000 INH H67 C33 C34 120.000 3.000 INH C33 C34 H68 120.000 3.000 INH C33 C34 C35 120.000 3.000 INH H68 C34 C35 120.000 3.000 INH C34 C35 H69 120.000 3.000 INH C34 C35 C30 120.000 3.000 INH H69 C35 C30 120.000 3.000 INH C27 C19 H52 108.810 3.000 INH C27 C19 C20 109.470 3.000 INH C27 C19 N18 111.600 3.000 INH H52 C19 C20 108.340 3.000 INH H52 C19 N18 108.550 3.000 INH C20 C19 N18 110.000 3.000 INH C19 C20 H53 109.470 3.000 INH C19 C20 H54 109.470 3.000 INH C19 C20 C21 111.000 3.000 INH H53 C20 H54 107.900 3.000 INH H53 C20 C21 109.470 3.000 INH H54 C20 C21 109.470 3.000 INH C20 C21 H55 109.470 3.000 INH C20 C21 H56 109.470 3.000 INH C20 C21 C22 111.000 3.000 INH H55 C21 H56 107.900 3.000 INH H55 C21 C22 109.470 3.000 INH H56 C21 C22 109.470 3.000 INH C21 C22 H57 109.470 3.000 INH C21 C22 H58 109.470 3.000 INH C21 C22 N23 112.000 3.000 INH H57 C22 H58 107.900 3.000 INH H57 C22 N23 109.470 3.000 INH H58 C22 N23 109.470 3.000 INH C22 N23 H59 118.500 3.000 INH C22 N23 C24 121.500 3.000 INH H59 N23 C24 120.000 3.000 INH N23 C24 N26 120.000 3.000 INH N23 C24 N25 120.000 3.000 INH N26 C24 N25 120.000 3.000 INH C24 N26 H63 120.000 3.000 INH C24 N26 H62 120.000 3.000 INH H63 N26 H62 120.000 3.000 INH C24 N25 H61 120.000 3.000 INH C24 N25 H60 120.000 3.000 INH H61 N25 H60 120.000 3.000 INH C19 N18 H51 118.500 3.000 INH C19 N18 C16 121.500 3.000 INH H51 N18 C16 120.000 3.000 INH N18 C16 O17 123.000 3.000 INH N18 C16 C7 116.500 3.000 INH O17 C16 C7 120.500 3.000 INH C16 C7 H41 108.810 3.000 INH C16 C7 N6 109.470 3.000 INH C16 C7 C8 109.470 3.000 INH H41 C7 N6 109.470 3.000 INH H41 C7 C8 108.340 3.000 INH N6 C7 C8 109.470 3.000 INH C7 N6 H40 120.000 3.000 INH C7 N6 H70 120.000 3.000 INH C7 N6 C2 120.000 3.000 INH H40 N6 H70 120.000 3.000 INH H40 N6 C2 120.000 3.000 INH H70 N6 C2 120.000 3.000 INH N6 C2 H39 109.470 3.000 INH N6 C2 C3 109.470 3.000 INH N6 C2 C1 109.470 3.000 INH H39 C2 C3 108.810 3.000 INH H39 C2 C1 108.340 3.000 INH C3 C2 C1 109.470 3.000 INH C2 C3 O5 120.500 3.000 INH C2 C3 O4 120.500 3.000 INH O5 C3 O4 120.000 3.000 INH C2 C1 H38 109.470 3.000 INH C2 C1 H37 109.470 3.000 INH C2 C1 H36 109.470 3.000 INH H38 C1 H37 109.470 3.000 INH H38 C1 H36 109.470 3.000 INH H37 C1 H36 109.470 3.000 INH C7 C8 H42 109.470 3.000 INH C7 C8 H43 109.470 3.000 INH C7 C8 C9 111.000 3.000 INH H42 C8 H43 107.900 3.000 INH H42 C8 C9 109.470 3.000 INH H43 C8 C9 109.470 3.000 INH C8 C9 H44 109.470 3.000 INH C8 C9 H45 109.470 3.000 INH C8 C9 C10 109.470 3.000 INH H44 C9 H45 107.900 3.000 INH H44 C9 C10 109.470 3.000 INH H45 C9 C10 109.470 3.000 INH C9 C10 C11 120.000 3.000 INH C9 C10 C15 120.000 3.000 INH C11 C10 C15 120.000 3.000 INH C10 C11 H46 120.000 3.000 INH C10 C11 C12 120.000 3.000 INH H46 C11 C12 120.000 3.000 INH C11 C12 H47 120.000 3.000 INH C11 C12 C13 120.000 3.000 INH H47 C12 C13 120.000 3.000 INH C12 C13 H48 120.000 3.000 INH C12 C13 C14 120.000 3.000 INH H48 C13 C14 120.000 3.000 INH C13 C14 H49 120.000 3.000 INH C13 C14 C15 120.000 3.000 INH H49 C14 C15 120.000 3.000 INH C14 C15 H50 120.000 3.000 INH C14 C15 C10 120.000 3.000 INH H50 C15 C10 120.000 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 INH CONST_1 O28 C27 N29 C30 0.000 0.000 0 INH var_1 C27 N29 C30 C31 137.193 20.000 1 INH var_2 C27 N29 C30 C35 -42.443 20.000 1 INH CONST_2 N29 C30 C31 C32 180.000 0.000 0 INH CONST_3 C30 C31 C32 C33 0.000 0.000 0 INH CONST_4 C31 C32 C33 C34 0.000 0.000 0 INH CONST_5 C32 C33 C34 C35 0.000 0.000 0 INH CONST_6 C33 C34 C35 C30 0.000 0.000 0 INH var_3 O28 C27 C19 N18 -32.762 20.000 3 INH var_4 C27 C19 C20 C21 157.814 20.000 3 INH var_5 C19 C20 C21 C22 -175.154 20.000 3 INH var_6 C20 C21 C22 N23 -178.276 20.000 3 INH var_7 C21 C22 N23 C24 -178.011 20.000 3 INH CONST_7 C22 N23 C24 N25 180.000 0.000 0 INH CONST_8 N23 C24 N26 H62 0.000 0.000 0 INH CONST_9 N23 C24 N25 H60 0.000 0.000 0 INH var_8 C27 C19 N18 C16 -86.069 20.000 3 INH CONST_10 C19 N18 C16 C7 180.000 0.000 0 INH var_9 N18 C16 C7 C8 -115.323 20.000 3 INH var_10 C16 C7 N6 C2 -69.112 20.000 1 INH var_11 C7 N6 C2 C1 75.597 20.000 1 INH var_12 N6 C2 C3 O4 -88.510 20.000 3 INH var_13 N6 C2 C1 H36 29.518 20.000 1 INH var_14 C16 C7 C8 C9 82.929 20.000 3 INH var_15 C7 C8 C9 C10 169.739 20.000 3 INH var_16 C8 C9 C10 C11 -158.652 20.000 2 INH var_17 C8 C9 C10 C15 21.759 20.000 2 INH CONST_11 C9 C10 C11 C12 180.000 0.000 0 INH CONST_12 C10 C11 C12 C13 0.000 0.000 0 INH CONST_13 C11 C12 C13 C14 0.000 0.000 0 INH CONST_14 C12 C13 C14 C15 0.000 0.000 0 INH CONST_15 C13 C14 C15 C10 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 INH chir_01 C2 C1 C3 N6 positiv INH chir_02 C7 N6 C8 C16 negativ INH chir_03 C19 N18 C20 C27 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 INH plan-1 C3 0.020 INH plan-1 C2 0.020 INH plan-1 O4 0.020 INH plan-1 O5 0.020 INH plan-2 C10 0.020 INH plan-2 C9 0.020 INH plan-2 C11 0.020 INH plan-2 C15 0.020 INH plan-2 C12 0.020 INH plan-2 C13 0.020 INH plan-2 C14 0.020 INH plan-3 C16 0.020 INH plan-3 C7 0.020 INH plan-3 O17 0.020 INH plan-3 N18 0.020 INH plan-4 C24 0.020 INH plan-4 N23 0.020 INH plan-4 N25 0.020 INH plan-4 N26 0.020 INH plan-5 C27 0.020 INH plan-5 C19 0.020 INH plan-5 O28 0.020 INH plan-5 N29 0.020 INH plan-6 C30 0.020 INH plan-6 N29 0.020 INH plan-6 C31 0.020 INH plan-6 C35 0.020 INH plan-6 C32 0.020 INH plan-6 C33 0.020 INH plan-6 C34 0.020