# 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 NT . 'NETROPSIN ' non-polymer 57 31 . # data_comp_NT # 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 NT O3 O O 0.000 NT C15 C C 0.000 NT N8 N NH1 0.000 NT HN8 H HNH1 0.000 NT C16 C CH2 0.000 NT H161 H HCH2 0.000 NT H162 H HCH2 0.000 NT C17 C CH2 0.000 NT H171 H HCH2 0.000 NT H172 H HCH2 0.000 NT C18 C C 0.000 NT N10 N NH2 0.000 NT HN02 H HNH2 0.000 NT HN01 H HNH2 0.000 NT N9 N NH1 0.000 NT HN9 H HNH1 0.000 NT C12 C CR5 0.000 NT N7 N NR5 0.000 NT C13 C CR15 0.000 NT H13 H HCR5 0.000 NT C14 C CH3 0.000 NT H143 H HCH3 0.000 NT H142 H HCH3 0.000 NT H141 H HCH3 0.000 NT C11 C CR15 0.000 NT H11 H HCR5 0.000 NT C10 C CR5 0.000 NT N6 N NH1 0.000 NT HN6 H HNH1 0.000 NT C9 C C 0.000 NT O2 O O 0.000 NT C6 C CR5 0.000 NT N5 N NR5 0.000 NT C7 C CR15 0.000 NT H7 H HCR5 0.000 NT C8 C CH3 0.000 NT H83 H HCH3 0.000 NT H82 H HCH3 0.000 NT H81 H HCH3 0.000 NT C5 C CR15 0.000 NT H5 H HCR5 0.000 NT C4 C CR5 0.000 NT N4 N NH1 0.000 NT HN4 H HNH1 0.000 NT C3 C C 0.000 NT O1 O O 0.000 NT C2 C CH2 0.000 NT H21 H HCH2 0.000 NT H22 H HCH2 0.000 NT N3 N NH1 0.000 NT HN3 H HNH1 0.000 NT C1 C C 0.000 NT N2 N NH2 0.000 NT HN22 H HNH2 0.000 NT HN21 H HNH2 0.000 NT N1 N NH1 0.000 NT HN1 H HNH1 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 NT O3 n/a C15 START NT C15 O3 C12 . NT N8 C15 C16 . NT HN8 N8 . . NT C16 N8 C17 . NT H161 C16 . . NT H162 C16 . . NT C17 C16 C18 . NT H171 C17 . . NT H172 C17 . . NT C18 C17 N9 . NT N10 C18 HN01 . NT HN02 N10 . . NT HN01 N10 . . NT N9 C18 HN9 . NT HN9 N9 . . NT C12 C15 C11 . NT N7 C12 C14 . NT C13 N7 H13 . NT H13 C13 . . NT C14 N7 H141 . NT H143 C14 . . NT H142 C14 . . NT H141 C14 . . NT C11 C12 C10 . NT H11 C11 . . NT C10 C11 N6 . NT N6 C10 C9 . NT HN6 N6 . . NT C9 N6 C6 . NT O2 C9 . . NT C6 C9 C5 . NT N5 C6 C8 . NT C7 N5 H7 . NT H7 C7 . . NT C8 N5 H81 . NT H83 C8 . . NT H82 C8 . . NT H81 C8 . . NT C5 C6 C4 . NT H5 C5 . . NT C4 C5 N4 . NT N4 C4 C3 . NT HN4 N4 . . NT C3 N4 C2 . NT O1 C3 . . NT C2 C3 N3 . NT H21 C2 . . NT H22 C2 . . NT N3 C2 C1 . NT HN3 N3 . . NT C1 N3 N1 . NT N2 C1 HN21 . NT HN22 N2 . . NT HN21 N2 . . NT N1 C1 HN1 . NT HN1 N1 . END NT C4 C7 . ADD NT C10 C13 . 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 NT C15 O3 coval 1.410 0.020 NT N8 C15 coval 1.330 0.020 NT HN8 N8 coval 1.010 0.020 NT C16 N8 coval 1.450 0.020 NT H161 C16 coval 1.090 0.020 NT H162 C16 coval 1.090 0.020 NT C17 C16 coval 1.524 0.020 NT H171 C17 coval 1.090 0.020 NT H172 C17 coval 1.090 0.020 NT C18 C17 coval 1.510 0.020 NT N10 C18 coval 1.332 0.020 NT HN02 N10 coval 1.015 0.020 NT HN01 N10 coval 1.015 0.020 NT N9 C18 coval 1.330 0.020 NT HN9 N9 coval 1.010 0.020 NT C12 C15 coval 1.500 0.020 NT N7 C12 coval 1.350 0.020 NT C13 N7 coval 1.370 0.020 NT H13 C13 coval 1.090 0.020 NT C14 N7 coval 1.500 0.020 NT H143 C14 coval 1.090 0.020 NT H142 C14 coval 1.090 0.020 NT H141 C14 coval 1.090 0.020 NT C11 C12 coval 1.390 0.020 NT H11 C11 coval 1.090 0.020 NT C10 C11 coval 1.390 0.020 NT C10 C13 coval 1.390 0.020 NT N6 C10 coval 1.400 0.020 NT HN6 N6 coval 1.010 0.020 NT C9 N6 coval 1.330 0.020 NT O2 C9 coval 1.410 0.020 NT C6 C9 coval 1.500 0.020 NT N5 C6 coval 1.350 0.020 NT C7 N5 coval 1.370 0.020 NT H7 C7 coval 1.090 0.020 NT C8 N5 coval 1.500 0.020 NT H83 C8 coval 1.090 0.020 NT H82 C8 coval 1.090 0.020 NT H81 C8 coval 1.090 0.020 NT C5 C6 coval 1.390 0.020 NT H5 C5 coval 1.090 0.020 NT C4 C5 coval 1.390 0.020 NT C4 C7 coval 1.390 0.020 NT N4 C4 coval 1.400 0.020 NT HN4 N4 coval 1.010 0.020 NT C3 N4 coval 1.330 0.020 NT O1 C3 coval 1.410 0.020 NT C2 C3 coval 1.510 0.020 NT H21 C2 coval 1.090 0.020 NT H22 C2 coval 1.090 0.020 NT N3 C2 coval 1.450 0.020 NT HN3 N3 coval 1.010 0.020 NT C1 N3 coval 1.330 0.020 NT N2 C1 coval 1.332 0.020 NT HN22 N2 coval 1.015 0.020 NT HN21 N2 coval 1.015 0.020 NT N1 C1 coval 1.330 0.020 NT HN1 N1 coval 1.010 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 NT O3 C15 N8 123.000 3.000 NT O3 C15 C12 120.500 3.000 NT N8 C15 C12 120.000 3.000 NT C15 N8 HN8 120.000 3.000 NT C15 N8 C16 121.500 3.000 NT HN8 N8 C16 118.500 3.000 NT N8 C16 H161 109.470 3.000 NT N8 C16 H162 109.470 3.000 NT N8 C16 C17 112.000 3.000 NT H161 C16 H162 107.900 3.000 NT H161 C16 C17 109.470 3.000 NT H162 C16 C17 109.470 3.000 NT C16 C17 H171 109.470 3.000 NT C16 C17 H172 109.470 3.000 NT C16 C17 C18 109.470 3.000 NT H171 C17 H172 107.900 3.000 NT H171 C17 C18 109.470 3.000 NT H172 C17 C18 109.470 3.000 NT C17 C18 N10 116.500 3.000 NT C17 C18 N9 116.500 3.000 NT N10 C18 N9 120.000 3.000 NT C18 N10 HN02 120.000 3.000 NT C18 N10 HN01 120.000 3.000 NT HN02 N10 HN01 120.000 3.000 NT C18 N9 HN9 120.000 3.000 NT C15 C12 N7 126.000 3.000 NT C15 C12 C11 126.000 3.000 NT N7 C12 C11 108.000 3.000 NT C12 N7 C13 108.000 3.000 NT C12 N7 C14 126.000 3.000 NT C13 N7 C14 126.000 3.000 NT N7 C13 H13 126.000 3.000 NT N7 C13 C10 108.000 3.000 NT H13 C13 C10 126.000 3.000 NT N7 C14 H143 109.470 3.000 NT N7 C14 H142 109.470 3.000 NT N7 C14 H141 109.470 3.000 NT H143 C14 H142 109.470 3.000 NT H143 C14 H141 109.470 3.000 NT H142 C14 H141 109.470 3.000 NT C12 C11 H11 126.000 3.000 NT C12 C11 C10 108.000 3.000 NT H11 C11 C10 126.000 3.000 NT C11 C10 N6 126.000 3.000 NT C11 C10 C13 108.000 3.000 NT N6 C10 C13 126.000 3.000 NT C10 N6 HN6 120.000 3.000 NT C10 N6 C9 120.000 3.000 NT HN6 N6 C9 120.000 3.000 NT N6 C9 O2 123.000 3.000 NT N6 C9 C6 120.000 3.000 NT O2 C9 C6 120.500 3.000 NT C9 C6 N5 126.000 3.000 NT C9 C6 C5 126.000 3.000 NT N5 C6 C5 108.000 3.000 NT C6 N5 C7 108.000 3.000 NT C6 N5 C8 126.000 3.000 NT C7 N5 C8 126.000 3.000 NT N5 C7 H7 126.000 3.000 NT N5 C7 C4 108.000 3.000 NT H7 C7 C4 126.000 3.000 NT N5 C8 H83 109.470 3.000 NT N5 C8 H82 109.470 3.000 NT N5 C8 H81 109.470 3.000 NT H83 C8 H82 109.470 3.000 NT H83 C8 H81 109.470 3.000 NT H82 C8 H81 109.470 3.000 NT C6 C5 H5 126.000 3.000 NT C6 C5 C4 108.000 3.000 NT H5 C5 C4 126.000 3.000 NT C5 C4 N4 126.000 3.000 NT C5 C4 C7 108.000 3.000 NT N4 C4 C7 126.000 3.000 NT C4 N4 HN4 120.000 3.000 NT C4 N4 C3 120.000 3.000 NT HN4 N4 C3 120.000 3.000 NT N4 C3 O1 123.000 3.000 NT N4 C3 C2 116.500 3.000 NT O1 C3 C2 120.500 3.000 NT C3 C2 H21 109.470 3.000 NT C3 C2 H22 109.470 3.000 NT C3 C2 N3 111.600 3.000 NT H21 C2 H22 107.900 3.000 NT H21 C2 N3 109.470 3.000 NT H22 C2 N3 109.470 3.000 NT C2 N3 HN3 118.500 3.000 NT C2 N3 C1 121.500 3.000 NT HN3 N3 C1 120.000 3.000 NT N3 C1 N2 120.000 3.000 NT N3 C1 N1 120.000 3.000 NT N2 C1 N1 120.000 3.000 NT C1 N2 HN22 120.000 3.000 NT C1 N2 HN21 120.000 3.000 NT HN22 N2 HN21 120.000 3.000 NT C1 N1 HN1 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 NT CONST_1 O3 C15 N8 C16 0.000 0.000 0 NT var_1 C15 N8 C16 C17 132.139 20.000 3 NT var_2 N8 C16 C17 C18 -168.124 20.000 3 NT var_3 C16 C17 C18 N9 -23.436 20.000 3 NT CONST_2 C17 C18 N10 HN01 180.000 0.000 0 NT CONST_3 C17 C18 N9 HN9 180.000 0.000 0 NT var_4 O3 C15 C12 C11 -126.657 20.000 1 NT var_5 C15 C12 N7 C14 -0.175 20.000 1 NT CONST_4 C12 N7 C13 C10 0.000 0.000 0 NT var_6 C12 N7 C14 H141 0.000 20.000 1 NT CONST_5 C15 C12 C11 C10 180.000 0.000 0 NT CONST_6 C12 C11 C10 N6 180.000 0.000 0 NT CONST_7 C12 C11 C10 C13 0.000 0.000 0 NT var_7 C11 C10 N6 C9 -169.976 20.000 1 NT CONST_8 C10 N6 C9 C6 180.000 0.000 0 NT var_8 N6 C9 C6 C5 14.746 20.000 1 NT var_9 C9 C6 N5 C8 6.588 20.000 1 NT CONST_9 C6 N5 C7 C4 0.000 0.000 0 NT var_10 C6 N5 C8 H81 0.000 20.000 1 NT CONST_10 C9 C6 C5 C4 180.000 0.000 0 NT CONST_11 C6 C5 C4 N4 180.000 0.000 0 NT CONST_12 C6 C5 C4 C7 0.000 0.000 0 NT var_11 C5 C4 N4 C3 -136.737 20.000 1 NT CONST_13 C4 N4 C3 C2 180.000 0.000 0 NT var_12 N4 C3 C2 N3 -154.744 20.000 3 NT var_13 C3 C2 N3 C1 -115.073 20.000 3 NT CONST_14 C2 N3 C1 N1 0.000 0.000 0 NT CONST_15 N3 C1 N2 HN21 180.000 0.000 0 NT CONST_16 N3 C1 N1 HN1 180.000 0.000 0 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 NT plan-1 C3 0.020 NT plan-1 C2 0.020 NT plan-1 O1 0.020 NT plan-1 N4 0.020 NT plan-2 C8 0.020 NT plan-2 C4 0.020 NT plan-2 N4 0.020 NT plan-2 C5 0.020 NT plan-2 C7 0.020 NT plan-2 C6 0.020 NT plan-2 N5 0.020 NT plan-3 C9 0.020 NT plan-3 C6 0.020 NT plan-3 O2 0.020 NT plan-3 N6 0.020 NT plan-4 C14 0.020 NT plan-4 C10 0.020 NT plan-4 N6 0.020 NT plan-4 C11 0.020 NT plan-4 C13 0.020 NT plan-4 C12 0.020 NT plan-4 N7 0.020 NT plan-5 C15 0.020 NT plan-5 C12 0.020 NT plan-5 O3 0.020 NT plan-5 N8 0.020 NT plan-6 C1 0.020 NT plan-6 N1 0.020 NT plan-6 N2 0.020 NT plan-6 N3 0.020 NT plan-7 C18 0.020 NT plan-7 C17 0.020 NT plan-7 N9 0.020 NT plan-7 N10 0.020