566
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.55Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | N19 | sing | 1.47Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | N19 | sing | 1.34Å | 1.34Å | |
| C15 | O38 | doub | 1.21Å | 1.21Å | |
| C16 | C17 | sing | 1.55Å | 1.47Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.54Å | 1.62Å | |
| C17 | C33 | sing | 1.51Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | N19 | sing | 1.47Å | 1.65Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | N35 | sing | 1.40Å | 1.40Å | |
| C33 | N35 | sing | 1.35Å | 1.37Å | |
| C33 | O37 | doub | 1.21Å | 1.23Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 113.5° | 109.5° |
| C2 | C1 | H11 | 107.2° | 109.4° |
| C2 | C1 | H12 | 108.2° | 109.5° |
| C1 | C2 | C3 | 113.2° | 109.5° |
| C1 | C2 | H21 | 107.4° | 109.4° |
| C1 | C2 | H22 | 108.3° | 109.4° |
| C6 | C1 | H11 | 107.2° | 109.5° |
| C6 | C1 | H12 | 108.1° | 109.5° |
| C1 | C6 | C5 | 113.9° | 109.5° |
| C1 | C6 | H61 | 107.0° | 109.5° |
| C1 | C6 | H62 | 108.0° | 109.5° |
| H11 | C1 | H12 | 112.7° | 109.5° |
| C3 | C2 | H21 | 107.4° | 109.5° |
| C3 | C2 | H22 | 108.3° | 109.5° |
| C2 | C3 | C4 | 112.3° | 109.5° |
| C2 | C3 | N19 | 109.4° | 109.4° |
| C2 | C3 | H3 | 109.2° | 109.5° |
| H21 | C2 | H22 | 112.4° | 109.5° |
| C4 | C3 | N19 | 113.8° | 109.5° |
| C4 | C3 | H3 | 104.4° | 109.5° |
| C3 | C4 | C5 | 111.3° | 109.5° |
| C3 | C4 | H41 | 108.5° | 109.5° |
| C3 | C4 | H42 | 108.9° | 109.5° |
| N19 | C3 | H3 | 107.6° | 109.5° |
| C3 | N19 | C15 | 117.9° | 124.4° |
| C3 | N19 | C18 | 113.9° | 124.3° |
| C5 | C4 | H41 | 108.5° | 109.4° |
| C5 | C4 | H42 | 108.9° | 109.5° |
| C4 | C5 | C6 | 113.1° | 109.5° |
| C4 | C5 | H51 | 107.4° | 109.4° |
| C4 | C5 | H52 | 108.3° | 109.4° |
| H41 | C4 | H42 | 110.9° | 109.5° |
| C6 | C5 | H51 | 107.4° | 109.5° |
| C6 | C5 | H52 | 108.3° | 109.5° |
| C5 | C6 | H61 | 107.0° | 109.5° |
| C5 | C6 | H62 | 108.0° | 109.5° |
| H51 | C5 | H52 | 112.4° | 109.5° |
| H61 | C6 | H62 | 113.0° | 109.5° |
| C16 | C15 | N19 | 110.9° | 110.1° |
| C16 | C15 | O38 | 123.1° | 125.0° |
| C15 | C16 | C17 | 107.5° | 104.2° |
| C15 | C16 | H161 | 110.6° | 110.5° |
| C15 | C16 | H162 | 110.1° | 110.5° |
| N19 | C15 | O38 | 125.9° | 124.9° |
| C15 | N19 | C18 | 114.1° | 111.3° |
| C17 | C16 | H161 | 110.6° | 110.5° |
| C17 | C16 | H162 | 110.1° | 110.5° |
| C16 | C17 | C18 | 111.4° | 101.7° |
| C16 | C17 | C33 | 104.8° | 111.0° |
| C16 | C17 | H17 | 112.3° | 111.0° |
| H161 | C16 | H162 | 108.0° | 110.5° |
| C18 | C17 | C33 | 112.2° | 111.0° |
| C18 | C17 | H17 | 104.9° | 111.0° |
| C17 | C18 | N19 | 96.0° | 105.5° |
| C17 | C18 | H181 | 116.9° | 110.3° |
| C17 | C18 | H182 | 114.2° | 110.2° |
| C33 | C17 | H17 | 111.5° | 110.9° |
| C17 | C33 | N35 | 110.6° | 120.0° |
| C17 | C33 | O37 | 122.0° | 120.0° |
| N19 | C18 | H181 | 116.9° | 110.4° |
| N19 | C18 | H182 | 114.2° | 110.0° |
| H181 | C18 | H182 | 99.6° | 110.3° |
| C25 | C24 | C29 | 120.0° | 119.9° |
| C25 | C24 | H24 | 120.0° | 120.1° |
| C24 | C25 | C26 | 120.0° | 120.1° |
| C24 | C25 | H25 | 120.0° | 120.0° |
| C29 | C24 | H24 | 120.0° | 120.0° |
| C24 | C29 | C28 | 119.5° | 119.9° |
| C24 | C29 | N35 | 123.2° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | C27 | 120.2° | 120.2° |
| C25 | C26 | H26 | 119.9° | 119.9° |
| C27 | C26 | H26 | 119.9° | 119.9° |
| C26 | C27 | C28 | 120.1° | 120.1° |
| C26 | C27 | H27 | 120.0° | 119.9° |
| C28 | C27 | H27 | 120.0° | 120.0° |
| C27 | C28 | C29 | 120.2° | 119.9° |
| C27 | C28 | H28 | 119.9° | 120.1° |
| C29 | C28 | H28 | 119.9° | 120.0° |
| C28 | C29 | N35 | 117.3° | 120.1° |
| C29 | N35 | C33 | 126.4° | 120.0° |
| C29 | N35 | HN35 | 116.8° | 120.0° |
| N35 | C33 | O37 | 127.4° | 119.9° |
| C33 | N35 | HN35 | 116.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 118.2° | 120.0° |
| C2 | C1 | C6 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 118.9° | 120.0° |
| C1 | C2 | C3 | H21 | 118.4° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 119.0° | 120.0° |
| C1 | C2 | C3 | C4 | 52.8° | 60.0° |
| C1 | C2 | C3 | N19 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 62.4° | 60.0° |
| C2 | C1 | C6 | C5 | 45.4° | 60.0° |
| C2 | C1 | C6 | H61 | 163.5° | 180.0° |
| C2 | C1 | C6 | H62 | 74.6° | 60.0° |
| C6 | C1 | H11 | H12 | 118.9° | 120.0° |
| C6 | C1 | C2 | C3 | 47.7° | 60.0° |
| C6 | C1 | C2 | H21 | 70.6° | 180.0° |
| C6 | C1 | C2 | H22 | 167.8° | 60.0° |
| C1 | C6 | C5 | C4 | 48.2° | 60.0° |
| C1 | C6 | C5 | H61 | 118.0° | 120.0° |
| C1 | C6 | C5 | H62 | 120.0° | 120.0° |
| C1 | C6 | C5 | H51 | 166.6° | 59.9° |
| C1 | C6 | C5 | H52 | 71.8° | 180.0° |
| C1 | C6 | H61 | H62 | 118.8° | 120.0° |
| H11 | C1 | C2 | C3 | 70.5° | 60.0° |
| H11 | C1 | C2 | H21 | 171.1° | 60.0° |
| H11 | C1 | C2 | H22 | 49.5° | 180.0° |
| H11 | C1 | C6 | C5 | 72.8° | 59.9° |
| H11 | C1 | C6 | H61 | 45.2° | 60.0° |
| H11 | C1 | C6 | H62 | 167.2° | 179.9° |
| H12 | C1 | C2 | C3 | 167.7° | 180.0° |
| H12 | C1 | C2 | H21 | 49.3° | 60.0° |
| H12 | C1 | C2 | H22 | 72.2° | 60.0° |
| H12 | C1 | C6 | C5 | 165.4° | 180.0° |
| H12 | C1 | C6 | H61 | 76.5° | 60.0° |
| H12 | C1 | C6 | H62 | 45.4° | 60.0° |
| C3 | C2 | H21 | H22 | 119.0° | 120.1° |
| C2 | C3 | C4 | N19 | 124.9° | 119.9° |
| C2 | C3 | C4 | H3 | 118.2° | 120.0° |
| C2 | C3 | N19 | H3 | 118.5° | 120.0° |
| C2 | C3 | C4 | C5 | 54.9° | 60.0° |
| C2 | C3 | C4 | H41 | 64.4° | 59.9° |
| C2 | C3 | C4 | H42 | 174.9° | 180.0° |
| C2 | C3 | N19 | C15 | 150.6° | 60.5° |
| C2 | C3 | N19 | C18 | 71.5° | 120.1° |
| H21 | C2 | C3 | C4 | 65.6° | 180.0° |
| H21 | C2 | C3 | N19 | 61.7° | 60.1° |
| H21 | C2 | C3 | H3 | 179.2° | 60.0° |
| H22 | C2 | C3 | C4 | 172.8° | 59.9° |
| H22 | C2 | C3 | N19 | 59.9° | 60.0° |
| H22 | C2 | C3 | H3 | 57.6° | 180.0° |
| C4 | C3 | N19 | H3 | 115.1° | 120.1° |
| C3 | C4 | C5 | H41 | 119.2° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 119.5° | 120.0° |
| C3 | C4 | C5 | C6 | 52.6° | 60.0° |
| C3 | C4 | C5 | H51 | 171.0° | 60.0° |
| C3 | C4 | C5 | H52 | 67.4° | 180.0° |
| C4 | C3 | N19 | C15 | 82.9° | 59.5° |
| C4 | C3 | N19 | C18 | 54.9° | 120.0° |
| N19 | C3 | C4 | C5 | 179.8° | 180.0° |
| N19 | C3 | C4 | H41 | 60.5° | 60.0° |
| N19 | C3 | C4 | H42 | 60.2° | 60.0° |
| C3 | N19 | C15 | C16 | 139.1° | 179.6° |
| C3 | N19 | C15 | C18 | 137.7° | 179.5° |
| C3 | N19 | C15 | O38 | 41.6° | 0.7° |
| C3 | N19 | C18 | C17 | 140.3° | 163.0° |
| C3 | N19 | C18 | H181 | 95.4° | 43.8° |
| C3 | N19 | C18 | H182 | 20.3° | 78.1° |
| H3 | C3 | C4 | C5 | 63.3° | 60.0° |
| H3 | C3 | C4 | H41 | 177.5° | 179.9° |
| H3 | C3 | C4 | H42 | 56.7° | 60.0° |
| H3 | C3 | N19 | C15 | 32.2° | 179.6° |
| H3 | C3 | N19 | C18 | 170.0° | 0.1° |
| C5 | C4 | H41 | H42 | 119.5° | 120.0° |
| C4 | C5 | C6 | H51 | 118.4° | 120.0° |
| C4 | C5 | C6 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H52 | 119.0° | 120.0° |
| C4 | C5 | C6 | H61 | 166.2° | 180.0° |
| C4 | C5 | C6 | H62 | 71.8° | 60.0° |
| H41 | C4 | C5 | C6 | 66.6° | 60.0° |
| H41 | C4 | C5 | H51 | 51.8° | 180.0° |
| H41 | C4 | C5 | H52 | 173.4° | 60.0° |
| H42 | C4 | C5 | C6 | 172.6° | 180.0° |
| H42 | C4 | C5 | H51 | 69.0° | 60.0° |
| H42 | C4 | C5 | H52 | 52.6° | 60.0° |
| C6 | C5 | H51 | H52 | 119.0° | 120.1° |
| C5 | C6 | H61 | H62 | 118.8° | 120.0° |
| H51 | C5 | C6 | H61 | 75.3° | 60.0° |
| H51 | C5 | C6 | H62 | 46.6° | 180.0° |
| H52 | C5 | C6 | H61 | 46.2° | 60.0° |
| H52 | C5 | C6 | H62 | 168.2° | 60.0° |
| C16 | C15 | N19 | O38 | 179.3° | 179.7° |
| C15 | C16 | C17 | H161 | 120.8° | 118.7° |
| C15 | C16 | C17 | H162 | 120.0° | 118.7° |
| C15 | C16 | H161 | H162 | 120.6° | 122.6° |
| C15 | C16 | C17 | C18 | 0.7° | 24.8° |
| C15 | C16 | C17 | C33 | 120.9° | 93.4° |
| C15 | C16 | C17 | H17 | 118.0° | 142.9° |
| C16 | C15 | N19 | C18 | 1.4° | 0.0° |
| N19 | C15 | C16 | C17 | 1.3° | 16.5° |
| N19 | C15 | C16 | H161 | 119.5° | 135.2° |
| N19 | C15 | C16 | H162 | 121.3° | 102.2° |
| C15 | N19 | C18 | C17 | 0.9° | 16.6° |
| C15 | N19 | C18 | H181 | 125.2° | 135.7° |
| C15 | N19 | C18 | H182 | 119.1° | 102.3° |
| O38 | C15 | C16 | C17 | 179.4° | 163.8° |
| O38 | C15 | C16 | H161 | 59.8° | 45.1° |
| O38 | C15 | C16 | H162 | 59.4° | 77.5° |
| O38 | C15 | N19 | C18 | 179.3° | 179.7° |
| C17 | C16 | H161 | H162 | 120.5° | 122.6° |
| C16 | C17 | C18 | C33 | 117.2° | 118.1° |
| C16 | C17 | C18 | H17 | 121.7° | 118.2° |
| C16 | C17 | C33 | H17 | 121.7° | 123.8° |
| C16 | C17 | C18 | N19 | 0.0° | 25.1° |
| C16 | C17 | C18 | H181 | 124.3° | 144.4° |
| C16 | C17 | C18 | H182 | 119.9° | 93.6° |
| C16 | C17 | C33 | N35 | 70.8° | 61.5° |
| C16 | C17 | C33 | O37 | 106.8° | 118.5° |
| H161 | C16 | C17 | C18 | 120.1° | 143.5° |
| H161 | C16 | C17 | C33 | 118.3° | 25.4° |
| H161 | C16 | C17 | H17 | 2.8° | 98.4° |
| H162 | C16 | C17 | C18 | 120.7° | 93.9° |
| H162 | C16 | C17 | C33 | 0.9° | 148.0° |
| H162 | C16 | C17 | H17 | 122.0° | 24.2° |
| C18 | C17 | C33 | H17 | 117.2° | 123.8° |
| C17 | C18 | N19 | H181 | 124.3° | 119.2° |
| C17 | C18 | N19 | H182 | 120.0° | 118.9° |
| C17 | C18 | H181 | H182 | 123.6° | 122.0° |
| C18 | C17 | C33 | N35 | 168.1° | 173.8° |
| C18 | C17 | C33 | O37 | 14.3° | 6.1° |
| C33 | C17 | C18 | N19 | 117.2° | 93.0° |
| C33 | C17 | C18 | H181 | 118.5° | 26.3° |
| C33 | C17 | C18 | H182 | 2.8° | 148.3° |
| C17 | C33 | N35 | C29 | 177.3° | 174.4° |
| C17 | C33 | N35 | O37 | 177.4° | 180.0° |
| C17 | C33 | N35 | HN35 | 2.7° | 5.6° |
| H17 | C17 | C18 | N19 | 121.7° | 143.3° |
| H17 | C17 | C18 | H181 | 2.6° | 97.4° |
| H17 | C17 | C18 | H182 | 118.4° | 24.5° |
| H17 | C17 | C33 | N35 | 50.9° | 62.3° |
| H17 | C17 | C33 | O37 | 131.5° | 117.7° |
| N19 | C18 | H181 | H182 | 123.6° | 121.8° |
| C25 | C24 | C29 | H24 | 180.0° | 179.4° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.0° | 0.3° |
| C24 | C25 | C26 | H26 | 180.0° | 179.7° |
| C25 | C24 | C29 | C28 | 0.1° | 0.5° |
| C25 | C24 | C29 | N35 | 179.0° | 179.7° |
| C29 | C24 | C25 | C26 | 0.0° | 0.6° |
| C29 | C24 | C25 | H25 | 180.0° | 179.7° |
| C24 | C29 | C28 | C27 | 0.1° | 0.2° |
| C24 | C29 | C28 | N35 | 179.0° | 179.8° |
| C24 | C29 | C28 | H28 | 179.9° | 179.8° |
| C24 | C29 | N35 | C33 | 5.6° | 143.0° |
| C24 | C29 | N35 | HN35 | 174.4° | 37.0° |
| H24 | C24 | C25 | C26 | 180.0° | 180.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.3° |
| H24 | C24 | C29 | C28 | 179.9° | 180.0° |
| H24 | C24 | C29 | N35 | 1.0° | 0.3° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| H25 | C25 | C26 | C27 | 180.0° | 180.0° |
| H25 | C25 | C26 | H26 | 0.0° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 179.9° | 180.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | N35 | 179.2° | 180.0° |
| H27 | C27 | C28 | C29 | 179.9° | 180.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| C28 | C29 | N35 | C33 | 173.4° | 37.2° |
| C28 | C29 | N35 | HN35 | 6.6° | 142.8° |
| H28 | C28 | C29 | N35 | 0.8° | 0.0° |
| C29 | N35 | C33 | HN35 | 180.0° | 179.9° |
| C29 | N35 | C33 | O37 | 0.2° | 5.6° |
| O37 | C33 | N35 | HN35 | 179.8° | 174.4° |
