D40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C17 | sing | 1.53Å | 1.52Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | O16 | sing | 1.45Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| O16 | C14 | sing | 1.35Å | 1.34Å | |
| C14 | O15 | doub | 1.22Å | 1.21Å | |
| C14 | N11 | sing | 1.35Å | 1.35Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N11 | C10 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| O21 | C8 | doub | 1.21Å | 1.22Å | |
| C10 | C22 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.57Å | |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C9 | sing | 1.54Å | 1.55Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.50Å | 1.53Å | |
| C8 | N7 | sing | 1.35Å | 1.35Å | |
| C9 | C5 | sing | 1.50Å | 1.51Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C4 | sing | 1.40Å | 1.39Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C25 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C17 | C19 | 111.0° | 109.5° |
| C20 | C17 | O16 | 113.9° | 109.5° |
| C20 | C17 | C18 | 112.1° | 109.5° |
| C17 | C20 | H6 | 109.5° | 109.5° |
| C17 | C20 | H7 | 109.5° | 109.5° |
| C17 | C20 | H8 | 109.5° | 109.4° |
| C19 | C17 | O16 | 100.2° | 109.4° |
| C19 | C17 | C18 | 111.2° | 109.5° |
| C17 | C19 | H9 | 109.5° | 109.4° |
| C17 | C19 | H10 | 109.5° | 109.5° |
| C17 | C19 | H11 | 109.5° | 109.4° |
| O16 | C17 | C18 | 107.8° | 109.5° |
| C17 | O16 | C14 | 121.8° | 117.0° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.4° |
| O16 | C14 | O15 | 125.9° | 120.0° |
| O16 | C14 | N11 | 110.6° | 120.0° |
| O15 | C14 | N11 | 123.5° | 120.0° |
| C14 | N11 | C12 | 120.8° | 125.6° |
| C14 | N11 | C10 | 129.6° | 125.7° |
| C26 | C27 | C22 | 120.6° | 120.0° |
| C27 | C26 | C25 | 120.2° | 120.0° |
| C26 | C27 | H1 | 119.7° | 120.0° |
| C27 | C26 | H2 | 119.9° | 119.9° |
| C27 | C22 | C10 | 118.7° | 120.0° |
| C27 | C22 | C23 | 118.5° | 120.0° |
| C22 | C27 | H1 | 119.7° | 120.0° |
| C12 | N11 | C10 | 109.3° | 108.7° |
| N11 | C12 | C13 | 103.9° | 104.9° |
| N11 | C12 | H20 | 110.8° | 110.4° |
| N11 | C12 | H21 | 110.9° | 110.5° |
| N11 | C10 | C22 | 116.7° | 109.9° |
| N11 | C10 | C9 | 101.5° | 106.9° |
| N11 | C10 | H23 | 108.5° | 110.0° |
| C12 | C13 | C9 | 103.7° | 101.5° |
| C12 | C13 | H18 | 110.9° | 111.0° |
| C12 | C13 | H19 | 110.9° | 111.1° |
| C13 | C12 | H20 | 110.8° | 110.3° |
| C13 | C12 | H21 | 110.8° | 110.3° |
| O21 | C8 | C9 | 125.8° | 126.7° |
| O21 | C8 | N7 | 126.1° | 126.8° |
| C22 | C10 | C9 | 114.5° | 110.0° |
| C10 | C22 | C23 | 122.4° | 120.0° |
| C22 | C10 | H23 | 107.9° | 109.9° |
| C10 | C9 | C13 | 96.7° | 104.3° |
| C10 | C9 | C8 | 110.2° | 112.0° |
| C10 | C9 | C5 | 120.3° | 112.1° |
| C9 | C10 | H23 | 107.2° | 110.0° |
| C26 | C25 | C24 | 119.8° | 120.0° |
| C25 | C26 | H2 | 119.9° | 120.0° |
| C26 | C25 | H3 | 120.1° | 120.0° |
| C13 | C9 | C8 | 114.4° | 111.5° |
| C13 | C9 | C5 | 114.0° | 111.7° |
| C9 | C13 | H18 | 110.9° | 111.0° |
| C9 | C13 | H19 | 110.9° | 111.1° |
| C22 | C23 | C24 | 120.6° | 120.0° |
| C22 | C23 | H5 | 119.7° | 120.0° |
| C9 | C8 | N7 | 108.0° | 106.6° |
| C8 | C9 | C5 | 101.8° | 105.3° |
| C8 | N7 | C4 | 112.0° | 112.2° |
| C8 | N7 | H24 | 124.0° | 123.9° |
| C9 | C5 | C4 | 108.5° | 105.7° |
| C9 | C5 | C6 | 132.0° | 133.7° |
| C25 | C24 | C23 | 120.1° | 120.0° |
| C24 | C25 | H3 | 120.1° | 120.0° |
| C25 | C24 | H4 | 120.0° | 120.0° |
| C23 | C24 | H4 | 119.9° | 119.9° |
| C24 | C23 | H5 | 119.7° | 120.0° |
| N7 | C4 | C5 | 109.6° | 110.2° |
| N7 | C4 | C3 | 129.1° | 130.8° |
| C4 | N7 | H24 | 124.0° | 123.9° |
| C4 | C5 | C6 | 119.4° | 120.6° |
| C5 | C4 | C3 | 121.3° | 119.0° |
| C5 | C6 | C1 | 119.6° | 120.1° |
| C5 | C6 | H22 | 120.2° | 120.0° |
| C4 | C3 | C2 | 118.6° | 120.2° |
| C4 | C3 | H17 | 120.7° | 119.9° |
| C6 | C1 | C2 | 120.6° | 119.8° |
| C6 | C1 | H15 | 119.7° | 120.1° |
| C1 | C6 | H22 | 120.2° | 119.9° |
| C3 | C2 | C1 | 120.6° | 120.3° |
| C3 | C2 | H16 | 119.7° | 119.8° |
| C2 | C3 | H17 | 120.7° | 119.9° |
| C2 | C1 | H15 | 119.7° | 120.1° |
| C1 | C2 | H16 | 119.7° | 119.9° |
| H6 | C20 | H7 | 109.4° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 110.9° |
| H20 | C12 | H21 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C17 | C19 | O16 | 120.7° | 120.0° |
| C20 | C17 | C19 | C18 | 125.5° | 120.0° |
| C20 | C17 | O16 | C18 | 125.0° | 120.0° |
| C20 | C17 | O16 | C14 | 47.9° | 60.0° |
| C17 | C20 | H6 | H7 | 120.0° | 120.0° |
| C17 | C20 | H6 | H8 | 120.0° | 120.0° |
| C17 | C20 | H7 | H8 | 120.0° | 120.0° |
| C20 | C17 | C19 | H9 | 180.0° | 60.0° |
| C20 | C17 | C19 | H10 | 60.0° | 180.0° |
| C20 | C17 | C19 | H11 | 60.0° | 60.0° |
| C20 | C17 | C18 | H12 | 180.0° | 60.0° |
| C20 | C17 | C18 | H13 | 60.0° | 180.0° |
| C20 | C17 | C18 | H14 | 60.0° | 60.0° |
| C19 | C17 | O16 | C18 | 116.4° | 120.0° |
| C19 | C17 | O16 | C14 | 166.5° | 60.0° |
| C19 | C17 | C20 | H6 | 180.0° | 60.0° |
| C19 | C17 | C20 | H7 | 60.0° | 180.0° |
| C19 | C17 | C20 | H8 | 60.0° | 60.0° |
| C17 | C19 | H9 | H10 | 120.0° | 120.1° |
| C17 | C19 | H9 | H11 | 120.0° | 119.9° |
| C17 | C19 | H10 | H11 | 120.0° | 120.0° |
| C19 | C17 | C18 | H12 | 55.1° | 180.0° |
| C19 | C17 | C18 | H13 | 65.0° | 59.9° |
| C19 | C17 | C18 | H14 | 175.1° | 60.0° |
| C17 | O16 | C14 | O15 | 1.3° | 0.0° |
| C17 | O16 | C14 | N11 | 176.7° | 180.0° |
| O16 | C17 | C20 | H6 | 67.8° | 60.0° |
| O16 | C17 | C20 | H7 | 172.2° | 60.0° |
| O16 | C17 | C20 | H8 | 52.2° | 180.0° |
| O16 | C17 | C19 | H9 | 59.3° | 180.0° |
| O16 | C17 | C19 | H10 | 60.7° | 60.0° |
| O16 | C17 | C19 | H11 | 179.3° | 60.0° |
| O16 | C17 | C18 | H12 | 53.9° | 60.0° |
| O16 | C17 | C18 | H13 | 173.9° | 60.0° |
| O16 | C17 | C18 | H14 | 66.1° | 180.0° |
| C18 | C17 | O16 | C14 | 77.1° | 180.0° |
| C18 | C17 | C20 | H6 | 54.9° | 180.0° |
| C18 | C17 | C20 | H7 | 65.0° | 60.0° |
| C18 | C17 | C20 | H8 | 174.9° | 60.0° |
| C18 | C17 | C19 | H9 | 54.5° | 60.1° |
| C18 | C17 | C19 | H10 | 174.5° | 60.0° |
| C18 | C17 | C19 | H11 | 65.5° | 180.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H14 | 120.0° | 119.9° |
| C17 | C18 | H13 | H14 | 120.0° | 119.9° |
| O16 | C14 | O15 | N11 | 177.8° | 180.0° |
| O16 | C14 | N11 | C12 | 166.0° | 0.1° |
| O16 | C14 | N11 | C10 | 7.0° | 180.0° |
| O15 | C14 | N11 | C12 | 15.9° | 179.9° |
| O15 | C14 | N11 | C10 | 171.1° | 0.0° |
| C14 | N11 | C12 | C10 | 174.3° | 179.9° |
| C14 | N11 | C12 | C13 | 179.1° | 156.1° |
| C14 | N11 | C10 | C22 | 27.8° | 58.8° |
| C14 | N11 | C10 | C9 | 152.8° | 178.1° |
| C14 | N11 | C12 | H20 | 61.8° | 85.0° |
| C14 | N11 | C12 | H21 | 60.0° | 37.3° |
| C14 | N11 | C10 | H23 | 94.4° | 62.4° |
| C26 | C27 | C22 | H1 | 180.0° | 180.0° |
| C26 | C27 | C22 | C10 | 168.8° | 179.7° |
| C27 | C26 | C25 | H2 | 180.0° | 179.9° |
| C26 | C27 | C22 | C23 | 3.6° | 0.0° |
| C27 | C26 | C25 | C24 | 3.1° | 0.1° |
| C27 | C26 | C25 | H3 | 176.9° | 180.0° |
| C27 | C22 | C10 | N11 | 130.5° | 37.8° |
| C27 | C22 | C10 | C23 | 172.1° | 179.7° |
| C27 | C22 | C10 | C9 | 111.3° | 79.7° |
| C22 | C27 | C26 | C25 | 0.1° | 0.0° |
| C27 | C22 | C23 | C24 | 4.5° | 0.1° |
| C22 | C27 | C26 | H2 | 179.9° | 179.9° |
| C27 | C22 | C23 | H5 | 175.4° | 180.0° |
| C27 | C22 | C10 | H23 | 8.0° | 159.0° |
| N11 | C12 | C13 | H20 | 119.1° | 118.9° |
| N11 | C12 | C13 | H21 | 119.1° | 119.0° |
| C12 | N11 | C10 | C22 | 158.6° | 121.3° |
| C12 | N11 | C10 | C9 | 33.5° | 2.0° |
| N11 | C12 | C13 | C9 | 26.5° | 35.8° |
| N11 | C12 | C13 | H18 | 145.6° | 82.2° |
| N11 | C12 | C13 | H19 | 92.6° | 153.9° |
| N11 | C12 | H20 | H21 | 122.6° | 122.4° |
| C12 | N11 | C10 | H23 | 79.2° | 117.5° |
| C10 | N11 | C12 | C13 | 4.8° | 24.0° |
| N11 | C10 | C22 | C9 | 118.2° | 117.5° |
| N11 | C10 | C22 | H23 | 122.5° | 121.3° |
| N11 | C10 | C9 | H23 | 113.7° | 119.5° |
| N11 | C10 | C9 | C13 | 47.1° | 20.9° |
| N11 | C10 | C22 | C23 | 57.4° | 142.5° |
| N11 | C10 | C9 | C8 | 166.2° | 99.9° |
| N11 | C10 | C9 | C5 | 75.9° | 141.9° |
| C10 | N11 | C12 | H20 | 123.9° | 94.9° |
| C10 | N11 | C12 | H21 | 114.3° | 142.8° |
| C12 | C13 | C9 | C10 | 44.8° | 34.2° |
| C12 | C13 | C9 | H18 | 119.1° | 118.0° |
| C12 | C13 | C9 | H19 | 119.1° | 118.1° |
| C12 | C13 | C9 | C8 | 160.6° | 86.9° |
| C12 | C13 | C9 | C5 | 82.7° | 155.5° |
| C12 | C13 | H18 | H19 | 122.7° | 124.0° |
| C13 | C12 | H20 | H21 | 122.5° | 122.1° |
| O21 | C8 | C9 | C10 | 48.4° | 57.9° |
| O21 | C8 | C9 | C13 | 59.3° | 58.6° |
| O21 | C8 | C9 | N7 | 178.4° | 180.0° |
| O21 | C8 | C9 | C5 | 177.2° | 179.9° |
| O21 | C8 | N7 | C4 | 177.9° | 180.0° |
| O21 | C8 | N7 | H24 | 2.1° | 0.0° |
| C22 | C10 | C9 | H23 | 119.7° | 121.2° |
| C22 | C10 | C9 | C13 | 173.6° | 98.4° |
| C22 | C10 | C9 | C8 | 67.2° | 140.8° |
| C22 | C10 | C9 | C5 | 50.7° | 22.6° |
| C10 | C22 | C23 | C24 | 167.6° | 179.6° |
| C10 | C22 | C27 | H1 | 11.2° | 0.3° |
| C10 | C22 | C23 | H5 | 12.4° | 0.2° |
| C10 | C9 | C13 | C8 | 115.8° | 121.1° |
| C10 | C9 | C13 | C5 | 127.5° | 121.3° |
| C9 | C10 | C22 | C23 | 60.8° | 100.0° |
| C10 | C9 | C8 | C5 | 128.8° | 122.2° |
| C10 | C9 | C8 | N7 | 130.1° | 122.1° |
| C10 | C9 | C5 | C4 | 123.7° | 122.0° |
| C10 | C9 | C5 | C6 | 57.4° | 58.2° |
| C10 | C9 | C13 | H18 | 163.9° | 83.9° |
| C10 | C9 | C13 | H19 | 74.3° | 152.3° |
| C26 | C25 | C24 | H3 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 2.2° | 0.2° |
| C25 | C26 | C27 | H1 | 179.9° | 180.0° |
| C26 | C25 | C24 | H4 | 177.8° | 180.0° |
| C13 | C9 | C8 | C5 | 123.5° | 121.3° |
| C13 | C9 | C8 | N7 | 122.3° | 121.4° |
| C13 | C9 | C5 | C4 | 122.2° | 121.4° |
| C13 | C9 | C5 | C6 | 56.7° | 58.4° |
| C9 | C13 | H18 | H19 | 122.6° | 123.9° |
| C9 | C13 | C12 | H20 | 92.6° | 83.1° |
| C9 | C13 | C12 | H21 | 145.7° | 154.8° |
| C13 | C9 | C10 | H23 | 66.7° | 140.4° |
| C22 | C23 | C24 | C25 | 1.7° | 0.2° |
| C22 | C23 | C24 | H5 | 180.0° | 179.8° |
| C23 | C22 | C27 | H1 | 176.4° | 179.9° |
| C22 | C23 | C24 | H4 | 178.4° | 180.0° |
| C23 | C22 | C10 | H23 | 179.9° | 21.2° |
| C9 | C8 | N7 | C4 | 0.5° | 0.0° |
| C8 | C9 | C5 | C4 | 1.6° | 0.2° |
| C8 | C9 | C5 | C6 | 179.5° | 179.6° |
| C8 | C9 | C13 | H18 | 80.3° | 155.0° |
| C8 | C9 | C13 | H19 | 41.5° | 31.2° |
| C8 | C9 | C10 | H23 | 52.5° | 19.6° |
| C9 | C8 | N7 | H24 | 179.5° | 180.0° |
| N7 | C8 | C9 | C5 | 1.2° | 0.1° |
| C8 | N7 | C4 | H24 | 180.0° | 180.0° |
| C8 | N7 | C4 | C5 | 0.5° | 0.1° |
| C8 | N7 | C4 | C3 | 179.8° | 179.9° |
| C9 | C5 | C4 | N7 | 1.4° | 0.1° |
| C9 | C5 | C4 | C6 | 179.1° | 179.8° |
| C9 | C5 | C4 | C3 | 178.9° | 179.9° |
| C9 | C5 | C6 | C1 | 178.3° | 179.7° |
| C5 | C9 | C13 | H18 | 36.4° | 37.5° |
| C5 | C9 | C13 | H19 | 158.2° | 86.4° |
| C9 | C5 | C6 | H22 | 1.7° | 0.2° |
| C5 | C9 | C10 | H23 | 170.4° | 98.6° |
| C25 | C24 | C23 | H4 | 180.0° | 179.8° |
| C24 | C25 | C26 | H2 | 176.9° | 180.0° |
| C25 | C24 | C23 | H5 | 178.3° | 180.0° |
| C23 | C24 | C25 | H3 | 177.8° | 179.9° |
| N7 | C4 | C5 | C3 | 179.7° | 180.0° |
| N7 | C4 | C5 | C6 | 179.5° | 179.7° |
| N7 | C4 | C3 | C2 | 179.8° | 180.0° |
| N7 | C4 | C3 | H17 | 0.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H17 | 179.8° | 180.0° |
| C4 | C5 | C6 | H22 | 179.5° | 179.9° |
| C5 | C4 | N7 | H24 | 179.5° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C1 | H22 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.5° | 0.5° |
| C5 | C6 | C1 | H15 | 179.5° | 179.8° |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H16 | 179.8° | 179.9° |
| C3 | C4 | N7 | H24 | 0.2° | 0.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H15 | 180.0° | 179.7° |
| C6 | C1 | C2 | H16 | 179.8° | 179.8° |
| C3 | C2 | C1 | H16 | 180.0° | 179.9° |
| C3 | C2 | C1 | H15 | 179.8° | 179.9° |
| C1 | C2 | C3 | H17 | 179.8° | 180.0° |
| C2 | C1 | C6 | H22 | 179.5° | 180.0° |
| H1 | C27 | C26 | H2 | 0.1° | 0.1° |
| H2 | C26 | C25 | H3 | 3.1° | 0.1° |
| H3 | C25 | C24 | H4 | 2.2° | 0.0° |
| H4 | C24 | C23 | H5 | 1.7° | 0.1° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
| H9 | C19 | H10 | H11 | 120.0° | 120.0° |
| H12 | C18 | H13 | H14 | 120.0° | 120.1° |
| H15 | C1 | C2 | H16 | 0.2° | 0.1° |
| H15 | C1 | C6 | H22 | 0.5° | 0.3° |
| H16 | C2 | C3 | H17 | 0.2° | 0.1° |
| H18 | C13 | C12 | H20 | 26.5° | 158.9° |
| H18 | C13 | C12 | H21 | 95.3° | 36.8° |
| H19 | C13 | C12 | H20 | 148.3° | 35.0° |
| H19 | C13 | C12 | H21 | 26.6° | 87.1° |
