PRD_002070
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.21Å | 1.21Å | |
| C12 | C14 | sing | 1.51Å | 1.51Å | |
| C12 | N11 | sing | 1.35Å | 1.37Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C23 | sing | 1.47Å | 1.47Å | |
| N11 | C10 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | sing | 1.55Å | 1.51Å | |
| C10 | C8 | sing | 1.51Å | 1.52Å | |
| C10 | C25 | sing | 1.54Å | 1.51Å | |
| C8 | O9 | doub | 1.21Å | 1.24Å | |
| C8 | N7 | sing | 1.35Å | 1.34Å | |
| N7 | C3 | sing | 1.47Å | 1.47Å | |
| N7 | C6 | sing | 1.47Å | 1.46Å | |
| C3 | C1 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C1 | N2 | sing | 1.47Å | 1.27Å | |
| C1 | OXT | sing | 1.43Å | 1.39Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C25 | C24 | sing | 1.55Å | 1.51Å | |
| C24 | N26 | sing | 1.47Å | 1.48Å | |
| N26 | N27 | sing | 1.29Å | 1.40Å | Aromatic |
| N26 | C30 | sing | 1.35Å | 1.33Å | Aromatic |
| N27 | N28 | doub | 1.29Å | 1.41Å | Aromatic |
| N28 | C29 | sing | 1.34Å | 1.35Å | Aromatic |
| C30 | C29 | doub | 1.35Å | 1.38Å | Aromatic |
| C29 | C31 | sing | 1.51Å | 1.51Å | |
| C31 | N32 | sing | 1.47Å | 1.46Å | |
| N32 | C33 | sing | 1.35Å | 1.32Å | |
| C33 | O34 | doub | 1.21Å | 1.22Å | |
| C33 | O35 | sing | 1.35Å | 1.47Å | |
| O35 | C36 | sing | 1.45Å | 1.43Å | |
| C36 | C39 | sing | 1.53Å | 1.53Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | C38 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| N2 | H21N | sing | 1.01Å | 1.00Å | |
| N2 | H22N | sing | 1.01Å | 1.00Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| N32 | H32 | sing | 0.97Å | 1.00Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| OXT | HOXT | sing | 0.97Å | 0.95Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | C14 | 122.3° | 120.0° |
| O13 | C12 | N11 | 120.5° | 120.0° |
| C14 | C12 | N11 | 116.9° | 120.0° |
| C12 | C14 | C15 | 111.0° | 109.5° |
| C12 | C14 | H141 | 109.1° | 109.5° |
| C12 | C14 | H142 | 109.1° | 109.4° |
| C12 | N11 | C23 | 118.1° | 125.7° |
| C12 | N11 | C10 | 117.1° | 125.6° |
| C14 | C15 | C16 | 110.4° | 109.5° |
| C15 | C14 | H141 | 109.1° | 109.5° |
| C15 | C14 | H142 | 109.1° | 109.5° |
| C14 | C15 | H151 | 109.2° | 109.4° |
| C14 | C15 | H152 | 109.2° | 109.5° |
| C15 | C16 | C17 | 110.5° | 109.5° |
| C16 | C15 | H151 | 109.3° | 109.5° |
| C16 | C15 | H152 | 109.2° | 109.5° |
| C15 | C16 | H161 | 109.2° | 109.5° |
| C15 | C16 | H162 | 109.2° | 109.5° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C16 | C17 | C22 | 120.1° | 120.0° |
| C17 | C16 | H161 | 109.2° | 109.5° |
| C17 | C16 | H162 | 109.2° | 109.5° |
| C18 | C17 | C22 | 120.1° | 119.9° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C17 | C18 | H18 | 119.7° | 119.9° |
| C17 | C22 | C21 | 120.1° | 120.0° |
| C17 | C22 | H22 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.4° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | H19 | 120.3° | 120.0° |
| C19 | C20 | C21 | 119.4° | 120.0° |
| C20 | C19 | H19 | 120.3° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.1° |
| C20 | C21 | C22 | 120.4° | 120.0° |
| C21 | C20 | H20 | 120.3° | 119.9° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C22 | C21 | H21 | 119.8° | 120.0° |
| C23 | N11 | C10 | 111.5° | 108.7° |
| N11 | C23 | C24 | 100.5° | 104.8° |
| N11 | C23 | H231 | 111.6° | 110.3° |
| N11 | C23 | H232 | 111.7° | 110.3° |
| N11 | C10 | C8 | 105.2° | 109.9° |
| N11 | C10 | C25 | 104.2° | 107.3° |
| N11 | C10 | H10 | 110.9° | 109.9° |
| C23 | C24 | C25 | 104.3° | 101.6° |
| C23 | C24 | N26 | 111.5° | 111.0° |
| C24 | C23 | H231 | 111.7° | 110.4° |
| C24 | C23 | H232 | 111.7° | 110.4° |
| C23 | C24 | H24 | 111.8° | 111.0° |
| C8 | C10 | C25 | 116.1° | 109.9° |
| C10 | C8 | O9 | 122.6° | 120.0° |
| C10 | C8 | N7 | 116.7° | 120.0° |
| C8 | C10 | H10 | 110.1° | 109.8° |
| C10 | C25 | C24 | 105.0° | 103.0° |
| C25 | C10 | H10 | 110.1° | 110.0° |
| C10 | C25 | H251 | 110.6° | 110.7° |
| C10 | C25 | H252 | 110.6° | 110.8° |
| O9 | C8 | N7 | 120.7° | 120.0° |
| C8 | N7 | C3 | 120.7° | 125.6° |
| C8 | N7 | C6 | 124.7° | 125.7° |
| C3 | N7 | C6 | 114.6° | 108.7° |
| N7 | C3 | C1 | 118.2° | 109.9° |
| N7 | C3 | C4 | 99.6° | 107.3° |
| N7 | C3 | H3 | 111.1° | 109.8° |
| N7 | C6 | C5 | 103.5° | 104.9° |
| N7 | C6 | H61C | 110.9° | 110.3° |
| N7 | C6 | H62C | 111.0° | 110.3° |
| C1 | C3 | C4 | 106.7° | 109.9° |
| C3 | C1 | N2 | 115.5° | 109.5° |
| C3 | C1 | OXT | 115.9° | 109.5° |
| C1 | C3 | H3 | 110.2° | 109.9° |
| C3 | C1 | H1C | 102.2° | 109.5° |
| C3 | C4 | C5 | 106.0° | 103.0° |
| C4 | C3 | H3 | 110.3° | 110.0° |
| C3 | C4 | H41C | 110.3° | 110.7° |
| C3 | C4 | H42C | 110.3° | 110.7° |
| N2 | C1 | OXT | 112.8° | 109.4° |
| C1 | N2 | H21N | 109.5° | 111.0° |
| C1 | N2 | H22N | 109.5° | 111.0° |
| N2 | C1 | H1C | 104.9° | 109.4° |
| C1 | OXT | HOXT | 109.5° | 114.0° |
| OXT | C1 | H1C | 103.5° | 109.5° |
| C4 | C5 | C6 | 104.3° | 101.7° |
| C5 | C4 | H41C | 110.3° | 110.8° |
| C5 | C4 | H42C | 110.4° | 110.8° |
| C4 | C5 | H51C | 110.7° | 111.0° |
| C4 | C5 | H52C | 110.8° | 111.0° |
| C5 | C6 | H61C | 110.9° | 110.4° |
| C5 | C6 | H62C | 110.9° | 110.2° |
| C6 | C5 | H51C | 110.8° | 111.1° |
| C6 | C5 | H52C | 110.8° | 110.8° |
| C25 | C24 | N26 | 104.6° | 111.0° |
| C25 | C24 | H24 | 111.8° | 111.1° |
| C24 | C25 | H251 | 110.6° | 110.5° |
| C24 | C25 | H252 | 110.6° | 110.9° |
| C24 | N26 | N27 | 120.2° | 125.9° |
| C24 | N26 | C30 | 129.0° | 125.8° |
| N26 | C24 | H24 | 112.3° | 110.9° |
| N27 | N26 | C30 | 110.7° | 108.3° |
| N26 | N27 | N28 | 104.9° | 110.2° |
| N26 | C30 | C29 | 107.0° | 106.2° |
| N26 | C30 | H30 | 126.5° | 126.9° |
| N27 | N28 | C29 | 107.5° | 108.9° |
| N28 | C29 | C30 | 109.7° | 106.5° |
| N28 | C29 | C31 | 127.9° | 126.7° |
| C30 | C29 | C31 | 122.3° | 126.8° |
| C29 | C30 | H30 | 126.5° | 126.9° |
| C29 | C31 | N32 | 114.8° | 109.5° |
| C29 | C31 | H311 | 108.1° | 109.5° |
| C29 | C31 | H312 | 108.2° | 109.5° |
| C31 | N32 | C33 | 114.3° | 120.0° |
| N32 | C31 | H311 | 108.1° | 109.5° |
| N32 | C31 | H312 | 108.1° | 109.4° |
| C31 | N32 | H32 | 122.8° | 120.0° |
| N32 | C33 | O34 | 118.3° | 120.0° |
| N32 | C33 | O35 | 120.2° | 120.0° |
| C33 | N32 | H32 | 122.9° | 119.9° |
| O34 | C33 | O35 | 121.5° | 120.0° |
| C33 | O35 | C36 | 124.7° | 117.0° |
| O35 | C36 | C39 | 111.3° | 109.4° |
| O35 | C36 | C37 | 109.6° | 109.5° |
| O35 | C36 | C38 | 108.5° | 109.5° |
| C39 | C36 | C37 | 109.4° | 109.5° |
| C39 | C36 | C38 | 108.7° | 109.5° |
| C36 | C39 | H391 | 109.5° | 109.5° |
| C36 | C39 | H392 | 109.4° | 109.5° |
| C36 | C39 | H393 | 109.5° | 109.4° |
| C37 | C36 | C38 | 109.3° | 109.5° |
| C36 | C37 | H371 | 109.5° | 109.5° |
| C36 | C37 | H372 | 109.5° | 109.5° |
| C36 | C37 | H373 | 109.5° | 109.5° |
| C36 | C38 | H381 | 109.5° | 109.4° |
| C36 | C38 | H382 | 109.5° | 109.5° |
| C36 | C38 | H383 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.4° | 110.4° |
| H251 | C25 | H252 | 109.5° | 110.8° |
| H61C | C6 | H62C | 109.5° | 110.4° |
| H41C | C4 | H42C | 109.5° | 110.7° |
| H21N | N2 | H22N | 109.5° | 111.0° |
| H51C | C5 | H52C | 109.5° | 110.9° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H391 | C39 | H393 | 109.5° | 109.5° |
| H392 | C39 | H393 | 109.5° | 109.5° |
| H371 | C37 | H372 | 109.5° | 109.5° |
| H371 | C37 | H373 | 109.4° | 109.5° |
| H372 | C37 | H373 | 109.5° | 109.4° |
| H381 | C38 | H382 | 109.5° | 109.4° |
| H381 | C38 | H383 | 109.4° | 109.5° |
| H382 | C38 | H383 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C14 | N11 | 173.6° | 179.9° |
| O13 | C12 | C14 | C15 | 3.1° | 0.1° |
| O13 | C12 | N11 | C23 | 158.8° | 180.0° |
| O13 | C12 | N11 | C10 | 21.1° | 0.4° |
| O13 | C12 | C14 | H141 | 117.1° | 120.0° |
| O13 | C12 | C14 | H142 | 123.3° | 120.1° |
| C12 | C14 | C15 | H141 | 120.2° | 120.0° |
| C12 | C14 | C15 | H142 | 120.2° | 120.0° |
| C12 | C14 | C15 | C16 | 164.2° | 180.0° |
| C14 | C12 | N11 | C23 | 27.5° | 0.1° |
| C14 | C12 | N11 | C10 | 165.2° | 179.7° |
| C12 | C14 | H141 | H142 | 119.3° | 119.9° |
| C12 | C14 | C15 | H151 | 44.0° | 60.0° |
| C12 | C14 | C15 | H152 | 75.7° | 59.9° |
| N11 | C12 | C14 | C15 | 176.7° | 180.0° |
| C12 | N11 | C23 | C10 | 139.9° | 179.7° |
| C12 | N11 | C23 | C24 | 169.6° | 156.0° |
| C12 | N11 | C10 | C8 | 87.4° | 61.5° |
| C12 | N11 | C10 | C25 | 150.0° | 179.0° |
| N11 | C12 | C14 | H141 | 56.5° | 59.9° |
| N11 | C12 | C14 | H142 | 63.1° | 60.0° |
| C12 | N11 | C23 | H231 | 51.1° | 37.1° |
| C12 | N11 | C23 | H232 | 71.8° | 85.2° |
| C12 | N11 | C10 | H10 | 31.6° | 59.5° |
| C14 | C15 | C16 | H151 | 120.1° | 120.0° |
| C14 | C15 | C16 | H152 | 120.1° | 120.0° |
| C14 | C15 | C16 | C17 | 64.9° | 180.0° |
| C15 | C14 | H141 | H142 | 119.3° | 120.0° |
| C14 | C15 | H151 | H152 | 119.6° | 119.9° |
| C14 | C15 | C16 | H161 | 174.9° | 60.0° |
| C14 | C15 | C16 | H162 | 55.2° | 60.0° |
| C15 | C16 | C17 | H161 | 120.2° | 120.0° |
| C15 | C16 | C17 | H162 | 120.2° | 120.0° |
| C15 | C16 | C17 | C18 | 125.1° | 90.0° |
| C15 | C16 | C17 | C22 | 56.2° | 90.2° |
| C16 | C15 | C14 | H141 | 75.6° | 60.0° |
| C16 | C15 | C14 | H142 | 43.9° | 60.0° |
| C16 | C15 | H151 | H152 | 119.6° | 120.1° |
| C15 | C16 | H161 | H162 | 119.5° | 120.0° |
| C16 | C17 | C18 | C22 | 178.6° | 179.8° |
| C16 | C17 | C18 | C19 | 179.1° | 180.0° |
| C16 | C17 | C22 | C21 | 179.3° | 179.9° |
| C17 | C16 | C15 | H151 | 55.2° | 60.0° |
| C17 | C16 | C15 | H152 | 174.9° | 60.0° |
| C17 | C16 | H161 | H162 | 119.5° | 120.0° |
| C16 | C17 | C18 | H18 | 0.9° | 0.0° |
| C16 | C17 | C22 | H22 | 0.7° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C17 | C22 | C21 | 2.1° | 0.1° |
| C18 | C17 | C16 | H161 | 114.7° | 30.1° |
| C18 | C17 | C16 | H162 | 5.0° | 150.0° |
| C18 | C17 | C22 | H22 | 178.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.2° | 180.0° |
| C22 | C17 | C18 | C19 | 2.3° | 0.2° |
| C17 | C22 | C21 | C20 | 0.4° | 0.1° |
| C17 | C22 | C21 | H22 | 180.0° | 179.9° |
| C22 | C17 | C16 | H161 | 63.9° | 149.7° |
| C22 | C17 | C16 | H162 | 176.4° | 29.8° |
| C22 | C17 | C18 | H18 | 177.7° | 179.8° |
| C17 | C22 | C21 | H21 | 179.6° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.8° | 0.2° |
| C18 | C19 | C20 | H20 | 179.2° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 1.0° | 0.3° |
| C20 | C19 | C18 | H18 | 179.2° | 180.0° |
| C19 | C20 | C21 | H21 | 179.0° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| C21 | C20 | C19 | H19 | 179.2° | 179.8° |
| C22 | C21 | C20 | H20 | 179.0° | 179.9° |
| N11 | C23 | C24 | H231 | 118.5° | 118.8° |
| N11 | C23 | C24 | H232 | 118.6° | 118.8° |
| C23 | N11 | C10 | C8 | 132.2° | 118.2° |
| C23 | N11 | C10 | C25 | 9.6° | 1.3° |
| N11 | C23 | C24 | C25 | 37.6° | 37.1° |
| N11 | C23 | C24 | N26 | 74.8° | 155.1° |
| N11 | C23 | H231 | H232 | 124.2° | 122.2° |
| C23 | N11 | C10 | H10 | 108.8° | 120.9° |
| N11 | C23 | C24 | H24 | 158.6° | 81.1° |
| C10 | N11 | C23 | C24 | 29.7° | 24.4° |
| N11 | C10 | C8 | C25 | 114.5° | 117.9° |
| N11 | C10 | C8 | H10 | 119.5° | 121.0° |
| N11 | C10 | C25 | H10 | 118.9° | 119.5° |
| N11 | C10 | C8 | O9 | 12.6° | 18.6° |
| N11 | C10 | C8 | N7 | 164.4° | 161.5° |
| N11 | C10 | C25 | C24 | 14.8° | 22.0° |
| C10 | N11 | C23 | H231 | 88.8° | 143.2° |
| C10 | N11 | C23 | H232 | 148.2° | 94.5° |
| N11 | C10 | C25 | H251 | 134.1° | 96.2° |
| N11 | C10 | C25 | H252 | 104.4° | 140.5° |
| C23 | C24 | C25 | C10 | 33.3° | 35.4° |
| C23 | C24 | C25 | N26 | 117.2° | 118.1° |
| C23 | C24 | C25 | H24 | 121.0° | 118.1° |
| C23 | C24 | N26 | H24 | 126.4° | 123.9° |
| C23 | C24 | N26 | N27 | 25.3° | 146.4° |
| C23 | C24 | N26 | C30 | 157.4° | 33.3° |
| C24 | C23 | H231 | H232 | 124.2° | 122.4° |
| C23 | C24 | C25 | H251 | 152.6° | 82.8° |
| C23 | C24 | C25 | H252 | 85.9° | 153.9° |
| C8 | C10 | C25 | H10 | 126.0° | 121.0° |
| C10 | C8 | O9 | N7 | 176.8° | 179.9° |
| C10 | C8 | N7 | C3 | 179.1° | 180.0° |
| C10 | C8 | N7 | C6 | 1.3° | 0.4° |
| C8 | C10 | C25 | C24 | 100.3° | 141.5° |
| C8 | C10 | C25 | H251 | 19.0° | 23.3° |
| C8 | C10 | C25 | H252 | 140.4° | 100.0° |
| C25 | C10 | C8 | O9 | 101.9° | 99.3° |
| C25 | C10 | C8 | N7 | 81.1° | 80.6° |
| C10 | C25 | C24 | H251 | 119.3° | 118.3° |
| C10 | C25 | C24 | H252 | 119.3° | 118.5° |
| C10 | C25 | C24 | N26 | 83.9° | 153.5° |
| C10 | C25 | C24 | H24 | 154.4° | 82.7° |
| C10 | C25 | H251 | H252 | 122.1° | 123.3° |
| O9 | C8 | N7 | C3 | 2.0° | 0.0° |
| O9 | C8 | N7 | C6 | 178.3° | 179.7° |
| O9 | C8 | C10 | H10 | 132.1° | 139.6° |
| C8 | N7 | C3 | C6 | 179.7° | 179.7° |
| C8 | N7 | C3 | C1 | 84.9° | 61.7° |
| C8 | N7 | C3 | C4 | 160.1° | 178.9° |
| C8 | N7 | C6 | C5 | 179.7° | 155.9° |
| N7 | C8 | C10 | H10 | 44.9° | 40.5° |
| C8 | N7 | C3 | H3 | 43.9° | 59.3° |
| C8 | N7 | C6 | H61C | 61.3° | 37.0° |
| C8 | N7 | C6 | H62C | 60.6° | 85.4° |
| N7 | C3 | C1 | C4 | 111.1° | 117.8° |
| N7 | C3 | C1 | H3 | 129.2° | 120.9° |
| N7 | C3 | C4 | H3 | 116.9° | 119.4° |
| N7 | C3 | C1 | N2 | 35.0° | 180.0° |
| N7 | C3 | C1 | OXT | 170.1° | 60.0° |
| N7 | C3 | C4 | C5 | 32.4° | 22.2° |
| C3 | N7 | C6 | C5 | 0.0° | 23.8° |
| C3 | N7 | C6 | H61C | 119.1° | 142.7° |
| C3 | N7 | C6 | H62C | 119.0° | 94.9° |
| N7 | C3 | C4 | H41C | 151.9° | 96.2° |
| N7 | C3 | C4 | H42C | 87.1° | 140.6° |
| N7 | C3 | C1 | H1C | 78.2° | 60.1° |
| C6 | N7 | C3 | C1 | 94.8° | 118.6° |
| C6 | N7 | C3 | C4 | 20.2° | 0.9° |
| N7 | C6 | C5 | C4 | 20.7° | 36.7° |
| N7 | C6 | C5 | H61C | 119.0° | 118.9° |
| N7 | C6 | C5 | H62C | 119.1° | 118.8° |
| C6 | N7 | C3 | H3 | 136.4° | 120.4° |
| N7 | C6 | H61C | H62C | 122.8° | 122.3° |
| N7 | C6 | C5 | H51C | 98.4° | 154.9° |
| N7 | C6 | C5 | H52C | 139.9° | 81.4° |
| C1 | C3 | C4 | H3 | 119.6° | 121.1° |
| C3 | C1 | N2 | OXT | 136.5° | 120.0° |
| C3 | C1 | N2 | H1C | 111.6° | 120.0° |
| C3 | C1 | OXT | H1C | 111.0° | 120.1° |
| C1 | C3 | C4 | C5 | 91.1° | 141.6° |
| C1 | C3 | C4 | H41C | 28.4° | 23.2° |
| C1 | C3 | C4 | H42C | 149.4° | 100.0° |
| C3 | C1 | N2 | H21N | 180.0° | 176.0° |
| C3 | C1 | N2 | H22N | 60.0° | 60.0° |
| C3 | C1 | OXT | HOXT | 180.0° | 180.0° |
| C4 | C3 | C1 | N2 | 76.1° | 62.2° |
| C4 | C3 | C1 | OXT | 59.0° | 177.8° |
| C3 | C4 | C5 | H41C | 119.4° | 118.3° |
| C3 | C4 | C5 | H42C | 119.4° | 118.4° |
| C3 | C4 | C5 | C6 | 34.1° | 35.3° |
| C3 | C4 | H41C | H42C | 121.6° | 123.2° |
| C3 | C4 | C5 | H51C | 85.1° | 153.5° |
| C3 | C4 | C5 | H52C | 153.3° | 82.6° |
| C4 | C3 | C1 | H1C | 170.7° | 57.8° |
| N2 | C1 | OXT | H1C | 112.8° | 119.9° |
| N2 | C1 | C3 | H3 | 164.2° | 59.0° |
| C1 | N2 | H21N | H22N | 120.0° | 124.0° |
| N2 | C1 | OXT | HOXT | 43.7° | 60.0° |
| OXT | C1 | C3 | H3 | 60.7° | 61.0° |
| OXT | C1 | N2 | H21N | 43.5° | 64.0° |
| OXT | C1 | N2 | H22N | 76.5° | 60.0° |
| C4 | C5 | C6 | H51C | 119.2° | 118.2° |
| C4 | C5 | C6 | H52C | 119.2° | 118.1° |
| C5 | C4 | C3 | H3 | 149.3° | 97.3° |
| C4 | C5 | C6 | H61C | 98.3° | 155.6° |
| C4 | C5 | C6 | H62C | 139.8° | 82.1° |
| C5 | C4 | H41C | H42C | 121.6° | 123.3° |
| C4 | C5 | H51C | H52C | 122.4° | 123.9° |
| C5 | C6 | H61C | H62C | 122.7° | 122.2° |
| C6 | C5 | C4 | H41C | 153.6° | 83.0° |
| C6 | C5 | C4 | H42C | 85.3° | 153.7° |
| C6 | C5 | H51C | H52C | 122.4° | 123.7° |
| C25 | C24 | N26 | H24 | 121.4° | 124.0° |
| C25 | C24 | N26 | N27 | 137.4° | 101.4° |
| C25 | C24 | N26 | C30 | 45.3° | 78.9° |
| C25 | C24 | C23 | H231 | 80.9° | 155.9° |
| C25 | C24 | C23 | H232 | 156.2° | 81.7° |
| C24 | C25 | C10 | H10 | 133.8° | 97.5° |
| C24 | C25 | H251 | H252 | 122.0° | 123.3° |
| C24 | N26 | N27 | C30 | 177.7° | 179.8° |
| C24 | N26 | N27 | N28 | 178.5° | 180.0° |
| C24 | N26 | C30 | C29 | 178.4° | 179.9° |
| N26 | C24 | C23 | H231 | 166.7° | 86.1° |
| N26 | C24 | C23 | H232 | 43.8° | 36.3° |
| N26 | C24 | C25 | H251 | 35.4° | 35.2° |
| N26 | C24 | C25 | H252 | 156.8° | 88.0° |
| C24 | N26 | C30 | H30 | 1.6° | 0.1° |
| N26 | N27 | N28 | C29 | 0.3° | 0.0° |
| N27 | N26 | C30 | C29 | 1.0° | 0.4° |
| N27 | N26 | C24 | H24 | 101.1° | 22.5° |
| N27 | N26 | C30 | H30 | 179.1° | 179.7° |
| C30 | N26 | N27 | N28 | 0.8° | 0.2° |
| N26 | C30 | C29 | N28 | 0.8° | 0.4° |
| N26 | C30 | C29 | H30 | 180.0° | 179.9° |
| N26 | C30 | C29 | C31 | 177.9° | 179.9° |
| C30 | N26 | C24 | H24 | 76.2° | 157.2° |
| N27 | N28 | C29 | C30 | 0.3° | 0.2° |
| N27 | N28 | C29 | C31 | 178.3° | 180.0° |
| N28 | C29 | C30 | C31 | 178.7° | 179.8° |
| N28 | C29 | C31 | N32 | 53.0° | 85.0° |
| N28 | C29 | C30 | H30 | 179.3° | 179.7° |
| N28 | C29 | C31 | H311 | 67.8° | 35.0° |
| N28 | C29 | C31 | H312 | 173.8° | 155.0° |
| C30 | C29 | C31 | N32 | 128.6° | 95.3° |
| C30 | C29 | C31 | H311 | 110.6° | 144.7° |
| C30 | C29 | C31 | H312 | 7.8° | 24.7° |
| C29 | C31 | N32 | H311 | 120.8° | 120.1° |
| C29 | C31 | N32 | H312 | 120.8° | 120.0° |
| C29 | C31 | N32 | C33 | 175.9° | 180.0° |
| C31 | C29 | C30 | H30 | 2.1° | 0.1° |
| C29 | C31 | H311 | H312 | 117.6° | 120.1° |
| C29 | C31 | N32 | H32 | 4.1° | 0.1° |
| C31 | N32 | C33 | H32 | 180.0° | 180.0° |
| C31 | N32 | C33 | O34 | 40.8° | 0.0° |
| C31 | N32 | C33 | O35 | 136.7° | 180.0° |
| N32 | C31 | H311 | H312 | 117.6° | 119.9° |
| N32 | C33 | O34 | O35 | 177.5° | 180.0° |
| N32 | C33 | O35 | C36 | 134.4° | 180.0° |
| C33 | N32 | C31 | H311 | 63.3° | 60.0° |
| C33 | N32 | C31 | H312 | 55.1° | 60.0° |
| O34 | C33 | O35 | C36 | 48.1° | 0.0° |
| O34 | C33 | N32 | H32 | 139.2° | 180.0° |
| C33 | O35 | C36 | C39 | 30.6° | 60.0° |
| C33 | O35 | C36 | C37 | 90.5° | 180.0° |
| C33 | O35 | C36 | C38 | 150.2° | 60.0° |
| O35 | C33 | N32 | H32 | 43.3° | 0.0° |
| O35 | C36 | C39 | C37 | 121.3° | 120.0° |
| O35 | C36 | C39 | C38 | 119.4° | 120.0° |
| O35 | C36 | C37 | C38 | 118.8° | 120.1° |
| O35 | C36 | C39 | H391 | 180.0° | 60.0° |
| O35 | C36 | C39 | H392 | 60.0° | 180.0° |
| O35 | C36 | C39 | H393 | 60.0° | 60.0° |
| O35 | C36 | C37 | H371 | 180.0° | 60.0° |
| O35 | C36 | C37 | H372 | 60.0° | 179.9° |
| O35 | C36 | C37 | H373 | 60.0° | 60.0° |
| O35 | C36 | C38 | H381 | 180.0° | 60.0° |
| O35 | C36 | C38 | H382 | 60.0° | 179.9° |
| O35 | C36 | C38 | H383 | 60.0° | 60.0° |
| C39 | C36 | C37 | C38 | 118.9° | 120.0° |
| C36 | C39 | H391 | H392 | 120.0° | 120.0° |
| C36 | C39 | H391 | H393 | 120.0° | 120.0° |
| C36 | C39 | H392 | H393 | 120.0° | 120.0° |
| C39 | C36 | C37 | H371 | 57.7° | 180.0° |
| C39 | C36 | C37 | H372 | 177.7° | 60.0° |
| C39 | C36 | C37 | H373 | 62.3° | 60.0° |
| C39 | C36 | C38 | H381 | 58.8° | 60.0° |
| C39 | C36 | C38 | H382 | 61.2° | 60.0° |
| C39 | C36 | C38 | H383 | 178.8° | 180.0° |
| C37 | C36 | C39 | H391 | 58.7° | 60.0° |
| C37 | C36 | C39 | H392 | 61.3° | 60.0° |
| C37 | C36 | C39 | H393 | 178.7° | 180.0° |
| C36 | C37 | H371 | H372 | 120.0° | 120.0° |
| C36 | C37 | H371 | H373 | 120.0° | 120.0° |
| C36 | C37 | H372 | H373 | 120.0° | 120.0° |
| C37 | C36 | C38 | H381 | 60.5° | 180.0° |
| C37 | C36 | C38 | H382 | 179.5° | 60.0° |
| C37 | C36 | C38 | H383 | 59.5° | 60.0° |
| C38 | C36 | C39 | H391 | 60.6° | 180.0° |
| C38 | C36 | C39 | H392 | 179.4° | 60.0° |
| C38 | C36 | C39 | H393 | 59.4° | 60.0° |
| C38 | C36 | C37 | H371 | 61.2° | 60.1° |
| C38 | C36 | C37 | H372 | 58.8° | 60.0° |
| C38 | C36 | C37 | H373 | 178.8° | 179.9° |
| C36 | C38 | H381 | H382 | 120.0° | 120.0° |
| C36 | C38 | H381 | H383 | 120.0° | 120.0° |
| C36 | C38 | H382 | H383 | 120.0° | 120.0° |
| H141 | C14 | C15 | H151 | 164.2° | 60.0° |
| H141 | C14 | C15 | H152 | 44.5° | 180.0° |
| H142 | C14 | C15 | H151 | 76.2° | 180.0° |
| H142 | C14 | C15 | H152 | 164.1° | 60.0° |
| H151 | C15 | C16 | H161 | 65.0° | 180.0° |
| H151 | C15 | C16 | H162 | 175.4° | 60.0° |
| H152 | C15 | C16 | H161 | 54.8° | 60.0° |
| H152 | C15 | C16 | H162 | 64.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.8° | 0.0° |
| H22 | C22 | C21 | H21 | 0.4° | 0.1° |
| H19 | C19 | C20 | H20 | 0.8° | 0.0° |
| H20 | C20 | C21 | H21 | 1.0° | 0.0° |
| H231 | C23 | C24 | H24 | 40.1° | 37.7° |
| H232 | C23 | C24 | H24 | 82.8° | 160.1° |
| H10 | C10 | C25 | H251 | 106.9° | 144.4° |
| H10 | C10 | C25 | H252 | 14.5° | 21.1° |
| H24 | C24 | C25 | H251 | 86.3° | 159.1° |
| H24 | C24 | C25 | H252 | 35.1° | 35.8° |
| H3 | C3 | C4 | H41C | 91.3° | 144.3° |
| H3 | C3 | C4 | H42C | 29.8° | 21.2° |
| H3 | C3 | C1 | H1C | 51.0° | 179.0° |
| H61C | C6 | C5 | H51C | 142.5° | 86.2° |
| H61C | C6 | C5 | H52C | 20.9° | 37.5° |
| H62C | C6 | C5 | H51C | 20.6° | 36.1° |
| H62C | C6 | C5 | H52C | 101.0° | 159.8° |
| H41C | C4 | C5 | H51C | 34.4° | 35.2° |
| H41C | C4 | C5 | H52C | 87.3° | 159.0° |
| H42C | C4 | C5 | H51C | 155.5° | 88.1° |
| H42C | C4 | C5 | H52C | 33.9° | 35.8° |
| H21N | N2 | C1 | H1C | 68.4° | 56.0° |
| H22N | N2 | C1 | H1C | 171.6° | 179.9° |
| H311 | C31 | N32 | H32 | 116.7° | 120.0° |
| H312 | C31 | N32 | H32 | 124.9° | 120.0° |
| H391 | C39 | H392 | H393 | 120.0° | 120.0° |
| H371 | C37 | H372 | H373 | 119.9° | 120.0° |
| H381 | C38 | H382 | H383 | 120.0° | 120.0° |
| HOXT | OXT | C1 | H1C | 69.0° | 59.9° |
