706
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C28 | sing | 1.54Å | 1.53Å | |
| C1 | C25 | sing | 1.51Å | 1.53Å | |
| C28 | N27 | sing | 1.47Å | 1.47Å | |
| N27 | C26 | sing | 1.40Å | 1.33Å | |
| C26 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | N12 | sing | 1.40Å | 1.33Å | |
| N12 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C10 | C8 | sing | 1.47Å | 1.53Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.32Å | 1.32Å | Aromatic |
| N6 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N14 | sing | 1.38Å | 1.33Å | |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.32Å | Aromatic |
| N19 | C20 | sing | 1.32Å | 1.32Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 111.9° | 110.4° |
| C2 | C1 | C28 | 110.9° | 110.4° |
| C2 | C1 | C25 | 110.2° | 110.4° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H2A | 109.5° | 109.5° |
| C1 | C2 | H2B | 109.4° | 109.5° |
| C3 | C1 | C28 | 110.8° | 110.4° |
| C3 | C1 | C25 | 111.3° | 110.4° |
| C1 | C3 | H3 | 109.5° | 109.5° |
| C1 | C3 | H3A | 109.5° | 109.5° |
| C1 | C3 | H3B | 109.5° | 109.5° |
| C28 | C1 | C25 | 101.3° | 104.6° |
| C1 | C28 | N27 | 103.4° | 105.2° |
| C1 | C28 | H28 | 111.6° | 110.3° |
| C1 | C28 | H28A | 112.8° | 110.2° |
| C1 | C25 | C26 | 108.0° | 108.4° |
| C1 | C25 | C23 | 131.9° | 130.9° |
| C28 | N27 | C26 | 111.8° | 110.1° |
| N27 | C28 | H28 | 111.5° | 110.3° |
| N27 | C28 | H28A | 112.8° | 110.3° |
| C28 | N27 | HN27 | 108.7° | 125.0° |
| N27 | C26 | C22 | 130.0° | 129.3° |
| N27 | C26 | C25 | 110.2° | 111.6° |
| C26 | N27 | HN27 | 108.7° | 124.9° |
| C22 | C26 | C25 | 119.3° | 119.0° |
| C26 | C22 | C13 | 121.1° | 120.3° |
| C26 | C22 | H22 | 119.5° | 119.8° |
| C26 | C25 | C23 | 120.0° | 120.7° |
| C22 | C13 | C24 | 119.2° | 120.1° |
| C22 | C13 | N12 | 120.2° | 120.0° |
| C13 | C22 | H22 | 119.5° | 119.9° |
| C25 | C23 | C24 | 120.2° | 120.3° |
| C25 | C23 | H23 | 119.9° | 119.9° |
| C23 | C24 | C13 | 120.2° | 119.6° |
| C24 | C23 | H23 | 119.9° | 119.8° |
| C23 | C24 | H24 | 119.9° | 120.2° |
| C24 | C13 | N12 | 120.3° | 119.9° |
| C13 | C24 | H24 | 119.9° | 120.3° |
| C13 | N12 | C10 | 122.8° | 120.0° |
| C13 | N12 | HN12 | 118.6° | 120.0° |
| N12 | C10 | O11 | 123.9° | 120.0° |
| N12 | C10 | C8 | 116.0° | 120.0° |
| C10 | N12 | HN12 | 118.6° | 120.1° |
| O11 | C10 | C8 | 120.1° | 120.0° |
| C10 | C8 | C9 | 120.4° | 120.6° |
| C10 | C8 | C7 | 120.7° | 120.6° |
| C9 | C8 | C7 | 118.6° | 118.8° |
| C8 | C9 | C4 | 119.6° | 118.3° |
| C8 | C9 | H9 | 120.2° | 120.9° |
| C8 | C7 | N6 | 120.2° | 120.3° |
| C8 | C7 | N14 | 120.1° | 119.8° |
| C9 | C4 | C5 | 119.1° | 119.5° |
| C4 | C9 | H9 | 120.2° | 120.8° |
| C9 | C4 | H4 | 120.4° | 120.2° |
| C4 | C5 | N6 | 120.1° | 121.3° |
| C5 | C4 | H4 | 120.4° | 120.2° |
| C4 | C5 | H5 | 119.9° | 119.4° |
| C5 | N6 | C7 | 122.4° | 121.8° |
| N6 | C5 | H5 | 120.0° | 119.4° |
| N6 | C7 | N14 | 119.7° | 119.9° |
| C7 | N14 | C15 | 121.2° | 120.0° |
| C7 | N14 | HN14 | 105.7° | 120.1° |
| N14 | C15 | C16 | 111.1° | 109.5° |
| C15 | N14 | HN14 | 105.7° | 120.0° |
| N14 | C15 | H15 | 109.0° | 109.5° |
| N14 | C15 | H15A | 108.6° | 109.5° |
| C15 | C16 | C17 | 120.9° | 120.8° |
| C15 | C16 | C21 | 120.0° | 120.8° |
| C16 | C15 | H15 | 109.0° | 109.5° |
| C16 | C15 | H15A | 108.6° | 109.4° |
| C17 | C16 | C21 | 119.1° | 118.4° |
| C16 | C17 | C18 | 118.9° | 119.2° |
| C16 | C17 | H17 | 120.5° | 120.4° |
| C16 | C21 | C20 | 118.8° | 119.2° |
| C16 | C21 | H21 | 120.6° | 120.4° |
| C17 | C18 | N19 | 120.4° | 120.8° |
| C18 | C17 | H17 | 120.6° | 120.4° |
| C17 | C18 | H18 | 119.8° | 119.6° |
| C18 | N19 | C20 | 122.4° | 121.7° |
| N19 | C18 | H18 | 119.8° | 119.6° |
| N19 | C20 | C21 | 120.4° | 120.7° |
| N19 | C20 | H20 | 119.8° | 119.6° |
| C21 | C20 | H20 | 119.8° | 119.6° |
| C20 | C21 | H21 | 120.6° | 120.4° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| H3 | C3 | H3B | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| H28 | C28 | H28A | 104.9° | 110.3° |
| H15 | C15 | H15A | 110.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C28 | 124.4° | 122.4° |
| C2 | C1 | C3 | C25 | 123.8° | 122.4° |
| C2 | C1 | C28 | C25 | 116.9° | 118.8° |
| C2 | C1 | C28 | N27 | 95.3° | 118.8° |
| C2 | C1 | C25 | C26 | 96.2° | 118.7° |
| C2 | C1 | C25 | C23 | 78.3° | 61.2° |
| C1 | C2 | H2 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2B | 120.0° | 120.0° |
| C1 | C2 | H2A | H2B | 120.0° | 120.0° |
| C2 | C1 | C3 | H3 | 61.8° | 60.7° |
| C2 | C1 | C3 | H3A | 58.1° | 179.3° |
| C2 | C1 | C3 | H3B | 178.1° | 59.3° |
| C2 | C1 | C28 | H28 | 24.7° | 0.2° |
| C2 | C1 | C28 | H28A | 142.5° | 122.3° |
| C3 | C1 | C28 | C25 | 118.2° | 118.8° |
| C3 | C1 | C28 | N27 | 139.8° | 118.9° |
| C3 | C1 | C25 | C26 | 139.1° | 118.9° |
| C3 | C1 | C25 | C23 | 46.4° | 61.2° |
| C3 | C1 | C2 | H2 | 117.2° | 59.3° |
| C3 | C1 | C2 | H2A | 2.8° | 179.3° |
| C3 | C1 | C2 | H2B | 122.8° | 60.7° |
| C1 | C3 | H3 | H3A | 120.0° | 120.0° |
| C1 | C3 | H3 | H3B | 120.0° | 120.0° |
| C1 | C3 | H3A | H3B | 120.0° | 120.0° |
| C3 | C1 | C28 | H28 | 100.3° | 122.1° |
| C3 | C1 | C28 | H28A | 17.5° | 0.0° |
| C1 | C28 | N27 | H28 | 120.0° | 119.0° |
| C1 | C28 | N27 | H28A | 122.2° | 118.9° |
| C1 | C28 | N27 | C26 | 16.4° | 0.0° |
| C28 | C1 | C25 | C26 | 21.2° | 0.1° |
| C28 | C1 | C25 | C23 | 164.2° | 180.0° |
| C28 | C1 | C2 | H2 | 118.5° | 63.1° |
| C28 | C1 | C2 | H2A | 121.5° | 56.9° |
| C28 | C1 | C2 | H2B | 1.5° | 176.9° |
| C28 | C1 | C3 | H3 | 62.5° | 176.9° |
| C28 | C1 | C3 | H3A | 177.5° | 56.9° |
| C28 | C1 | C3 | H3B | 57.5° | 63.0° |
| C1 | C28 | H28 | H28A | 122.4° | 122.1° |
| C1 | C28 | N27 | HN27 | 103.6° | 179.9° |
| C25 | C1 | C28 | N27 | 21.6° | 0.0° |
| C1 | C25 | C26 | N27 | 12.3° | 0.1° |
| C1 | C25 | C26 | C22 | 174.8° | 179.9° |
| C1 | C25 | C26 | C23 | 175.3° | 179.9° |
| C1 | C25 | C23 | C24 | 174.0° | 180.0° |
| C25 | C1 | C2 | H2 | 7.2° | 178.3° |
| C25 | C1 | C2 | H2A | 127.2° | 58.3° |
| C25 | C1 | C2 | H2B | 112.8° | 61.7° |
| C25 | C1 | C3 | H3 | 174.4° | 61.7° |
| C25 | C1 | C3 | H3A | 65.6° | 58.3° |
| C25 | C1 | C3 | H3B | 54.4° | 178.3° |
| C25 | C1 | C28 | H28 | 141.6° | 119.0° |
| C25 | C1 | C28 | H28A | 100.6° | 118.9° |
| C1 | C25 | C23 | H23 | 6.1° | 0.1° |
| C28 | N27 | C26 | HN27 | 120.0° | 179.9° |
| C28 | N27 | C26 | C22 | 169.1° | 179.9° |
| C28 | N27 | C26 | C25 | 2.8° | 0.1° |
| N27 | C28 | H28 | H28A | 122.5° | 122.1° |
| N27 | C26 | C22 | C25 | 171.3° | 180.0° |
| N27 | C26 | C22 | C13 | 170.3° | 180.0° |
| N27 | C26 | C25 | C23 | 172.4° | 180.0° |
| C26 | N27 | C28 | H28 | 136.4° | 118.9° |
| C26 | N27 | C28 | H28A | 105.8° | 118.9° |
| N27 | C26 | C22 | H22 | 9.8° | 0.0° |
| C26 | C22 | C13 | H22 | 180.0° | 180.0° |
| C22 | C26 | C25 | C23 | 0.5° | 0.0° |
| C26 | C22 | C13 | C24 | 1.0° | 0.3° |
| C26 | C22 | C13 | N12 | 172.8° | 179.9° |
| C22 | C26 | N27 | HN27 | 70.9° | 0.0° |
| C25 | C26 | C22 | C13 | 1.0° | 0.1° |
| C26 | C25 | C23 | C24 | 0.1° | 0.1° |
| C25 | C26 | N27 | HN27 | 117.2° | 180.0° |
| C25 | C26 | C22 | H22 | 179.0° | 179.9° |
| C26 | C25 | C23 | H23 | 179.9° | 180.0° |
| C22 | C13 | C24 | C23 | 0.5° | 0.4° |
| C22 | C13 | C24 | N12 | 173.9° | 179.7° |
| C22 | C13 | N12 | C10 | 137.3° | 146.8° |
| C22 | C13 | C24 | H24 | 179.5° | 179.9° |
| C22 | C13 | N12 | HN12 | 42.8° | 33.1° |
| C25 | C23 | C24 | H23 | 180.0° | 179.9° |
| C25 | C23 | C24 | C13 | 0.1° | 0.3° |
| C25 | C23 | C24 | H24 | 179.9° | 179.9° |
| C23 | C24 | C13 | H24 | 180.0° | 179.8° |
| C23 | C24 | C13 | N12 | 173.3° | 179.9° |
| C24 | C13 | N12 | C10 | 49.0° | 33.5° |
| C24 | C13 | C22 | H22 | 179.0° | 179.8° |
| C13 | C24 | C23 | H23 | 179.9° | 179.8° |
| C24 | C13 | N12 | HN12 | 131.0° | 146.6° |
| C13 | N12 | C10 | HN12 | 180.0° | 180.0° |
| C13 | N12 | C10 | O11 | 0.1° | 5.1° |
| C13 | N12 | C10 | C8 | 178.9° | 174.9° |
| N12 | C13 | C22 | H22 | 7.2° | 0.1° |
| N12 | C13 | C24 | H24 | 6.7° | 0.2° |
| N12 | C10 | O11 | C8 | 178.8° | 180.0° |
| N12 | C10 | C8 | C9 | 19.6° | 5.7° |
| N12 | C10 | C8 | C7 | 166.6° | 174.5° |
| O11 | C10 | C8 | C9 | 159.2° | 174.2° |
| O11 | C10 | C8 | C7 | 14.6° | 5.5° |
| O11 | C10 | N12 | HN12 | 179.9° | 174.8° |
| C10 | C8 | C9 | C7 | 173.9° | 179.8° |
| C10 | C8 | C9 | C4 | 173.3° | 180.0° |
| C10 | C8 | C7 | N6 | 173.3° | 179.8° |
| C10 | C8 | C7 | N14 | 6.3° | 0.0° |
| C8 | C10 | N12 | HN12 | 1.1° | 5.2° |
| C10 | C8 | C9 | H9 | 6.7° | 0.0° |
| C8 | C9 | C4 | H9 | 180.0° | 179.9° |
| C8 | C9 | C4 | C5 | 0.3° | 0.0° |
| C9 | C8 | C7 | N6 | 0.6° | 0.5° |
| C9 | C8 | C7 | N14 | 179.8° | 179.8° |
| C8 | C9 | C4 | H4 | 179.7° | 180.0° |
| C7 | C8 | C9 | C4 | 0.7° | 0.2° |
| C8 | C7 | N6 | C5 | 0.2° | 0.5° |
| C8 | C7 | N6 | N14 | 179.6° | 179.8° |
| C8 | C7 | N14 | C15 | 173.8° | 174.6° |
| C7 | C8 | C9 | H9 | 179.3° | 179.7° |
| C8 | C7 | N14 | HN14 | 66.2° | 5.4° |
| C9 | C4 | C5 | H4 | 180.0° | 180.0° |
| C9 | C4 | C5 | N6 | 0.2° | 0.0° |
| C9 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C5 | N6 | H5 | 180.0° | 180.0° |
| C4 | C5 | N6 | C7 | 0.2° | 0.3° |
| C5 | C4 | C9 | H9 | 179.7° | 180.0° |
| C5 | N6 | C7 | N14 | 179.8° | 179.7° |
| N6 | C5 | C4 | H4 | 179.9° | 180.0° |
| N6 | C7 | N14 | C15 | 6.7° | 5.1° |
| C7 | N6 | C5 | H5 | 179.8° | 179.8° |
| N6 | C7 | N14 | HN14 | 113.3° | 174.8° |
| C7 | N14 | C15 | HN14 | 120.0° | 180.0° |
| C7 | N14 | C15 | C16 | 84.6° | 180.0° |
| C7 | N14 | C15 | H15 | 155.4° | 60.0° |
| C7 | N14 | C15 | H15A | 34.8° | 60.0° |
| N14 | C15 | C16 | H15 | 120.0° | 120.0° |
| N14 | C15 | C16 | H15A | 119.3° | 120.0° |
| N14 | C15 | C16 | C17 | 0.8° | 90.0° |
| N14 | C15 | C16 | C21 | 179.9° | 90.2° |
| N14 | C15 | H15 | H15A | 119.3° | 120.0° |
| C15 | C16 | C17 | C21 | 179.2° | 179.8° |
| C15 | C16 | C17 | C18 | 179.1° | 180.0° |
| C15 | C16 | C21 | C20 | 179.0° | 179.8° |
| C16 | C15 | N14 | HN14 | 35.4° | 0.0° |
| C16 | C15 | H15 | H15A | 119.4° | 119.9° |
| C15 | C16 | C17 | H17 | 0.9° | 0.0° |
| C15 | C16 | C21 | H21 | 1.0° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 0.1° | 0.1° |
| C17 | C16 | C21 | C20 | 0.2° | 0.4° |
| C17 | C16 | C15 | H15 | 119.2° | 30.0° |
| C17 | C16 | C15 | H15A | 120.2° | 150.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C16 | C21 | H21 | 179.8° | 179.7° |
| C21 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C21 | C20 | N19 | 0.2° | 0.4° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C21 | C16 | C15 | H15 | 60.0° | 149.8° |
| C21 | C16 | C15 | H15A | 60.6° | 29.8° |
| C21 | C16 | C17 | H17 | 179.9° | 179.8° |
| C16 | C21 | C20 | H20 | 179.8° | 179.7° |
| C17 | C18 | N19 | H18 | 180.0° | 179.9° |
| C17 | C18 | N19 | C20 | 0.0° | 0.1° |
| C18 | N19 | C20 | C21 | 0.1° | 0.2° |
| N19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C18 | N19 | C20 | H20 | 179.9° | 180.0° |
| N19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C20 | N19 | C18 | H18 | 180.0° | 180.0° |
| N19 | C20 | C21 | H21 | 179.8° | 179.7° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H28 | C28 | N27 | HN27 | 16.4° | 61.0° |
| H28A | C28 | N27 | HN27 | 134.2° | 61.2° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| H9 | C9 | C4 | H4 | 0.3° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| HN14 | N14 | C15 | H15 | 84.6° | 120.0° |
| HN14 | N14 | C15 | H15A | 154.8° | 119.9° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
