0O5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| N6 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| O19 | C18 | doub | 1.22Å | 1.22Å | |
| C4 | C9 | sing | 1.48Å | 1.49Å | |
| C4 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.48Å | 1.50Å | |
| C13 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.42Å | 1.49Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | N20 | sing | 1.35Å | 1.34Å | |
| C7 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C27 | C25 | sing | 1.53Å | 1.52Å | |
| C27 | N23 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | O26 | sing | 1.43Å | 1.43Å | |
| O26 | C24 | sing | 1.43Å | 1.44Å | |
| C22 | N23 | sing | 1.47Å | 1.48Å | |
| N23 | C28 | sing | 1.47Å | 1.47Å | |
| C28 | C24 | sing | 1.53Å | 1.53Å | |
| N20 | H1 | sing | 0.97Å | 1.00Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å | |
| C10 | H24 | sing | 1.08Å | 1.08Å | |
| C8 | H25 | sing | 1.08Å | 1.08Å | |
| C3 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N6 | 119.6° | 119.0° |
| C1 | C2 | C3 | 119.6° | 119.0° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.4° | 109.5° |
| N6 | C2 | C3 | 120.8° | 122.0° |
| C2 | N6 | C4 | 123.1° | 122.6° |
| C2 | C3 | C5 | 119.8° | 118.9° |
| C2 | C3 | H26 | 120.1° | 120.6° |
| N6 | C4 | C9 | 117.4° | 120.1° |
| N6 | C4 | C7 | 119.7° | 119.7° |
| C17 | C14 | C9 | 119.6° | 120.0° |
| C14 | C17 | C13 | 120.5° | 120.0° |
| C14 | C17 | H15 | 119.7° | 120.0° |
| C17 | C14 | H16 | 120.2° | 120.0° |
| C14 | C9 | C4 | 122.7° | 120.0° |
| C14 | C9 | C15 | 119.7° | 120.1° |
| C9 | C14 | H16 | 120.2° | 120.0° |
| C17 | C13 | C18 | 120.5° | 120.0° |
| C17 | C13 | C16 | 119.8° | 120.0° |
| C13 | C17 | H15 | 119.7° | 120.1° |
| C3 | C5 | C7 | 119.0° | 118.3° |
| C3 | C5 | C8 | 121.0° | 122.2° |
| C5 | C3 | H26 | 120.1° | 120.6° |
| O19 | C18 | C13 | 118.4° | 120.0° |
| O19 | C18 | N20 | 122.1° | 120.0° |
| C9 | C4 | C7 | 122.9° | 120.1° |
| C4 | C9 | C15 | 117.5° | 120.0° |
| C4 | C7 | C5 | 117.6° | 118.5° |
| C4 | C7 | C12 | 124.3° | 122.1° |
| C9 | C15 | C16 | 120.8° | 120.0° |
| C9 | C15 | H18 | 119.6° | 120.1° |
| C18 | C13 | C16 | 119.7° | 120.0° |
| C13 | C18 | N20 | 119.4° | 120.0° |
| C13 | C16 | C15 | 119.5° | 119.9° |
| C13 | C16 | H17 | 120.3° | 120.0° |
| C7 | C5 | C8 | 120.0° | 119.5° |
| C5 | C7 | C12 | 118.1° | 119.4° |
| C5 | C8 | C10 | 119.5° | 119.4° |
| C5 | C8 | H25 | 120.3° | 120.3° |
| C18 | N20 | C21 | 128.0° | 120.0° |
| C18 | N20 | H1 | 116.0° | 120.0° |
| C7 | C12 | C11 | 119.7° | 119.6° |
| C7 | C12 | H22 | 120.1° | 120.2° |
| C15 | C16 | H17 | 120.2° | 120.1° |
| C16 | C15 | H18 | 119.6° | 119.9° |
| C8 | C10 | C11 | 120.7° | 121.0° |
| C8 | C10 | H24 | 119.6° | 119.5° |
| C10 | C8 | H25 | 120.2° | 120.3° |
| N20 | C21 | C22 | 104.2° | 109.5° |
| C21 | N20 | H1 | 116.0° | 120.0° |
| N20 | C21 | H2 | 110.8° | 109.5° |
| N20 | C21 | H3 | 110.8° | 109.4° |
| C12 | C11 | C10 | 121.9° | 121.0° |
| C11 | C12 | H22 | 120.1° | 120.2° |
| C12 | C11 | H23 | 119.1° | 119.5° |
| C25 | C27 | N23 | 107.0° | 109.2° |
| C27 | C25 | O26 | 109.4° | 109.3° |
| C27 | C25 | H11 | 109.5° | 109.5° |
| C27 | C25 | H12 | 109.5° | 109.5° |
| C25 | C27 | H13 | 110.1° | 109.5° |
| C25 | C27 | H14 | 110.1° | 109.5° |
| C27 | N23 | C22 | 112.7° | 111.0° |
| C27 | N23 | C28 | 109.4° | 110.8° |
| N23 | C27 | H13 | 110.1° | 109.5° |
| N23 | C27 | H14 | 110.1° | 109.6° |
| C21 | C22 | N23 | 114.5° | 109.5° |
| C22 | C21 | H2 | 110.8° | 109.5° |
| C22 | C21 | H3 | 110.8° | 109.5° |
| C21 | C22 | H4 | 108.2° | 109.5° |
| C21 | C22 | H5 | 108.2° | 109.5° |
| C10 | C11 | H23 | 119.1° | 119.5° |
| C11 | C10 | H24 | 119.7° | 119.5° |
| C25 | O26 | C24 | 114.1° | 113.8° |
| O26 | C25 | H11 | 109.5° | 109.5° |
| O26 | C25 | H12 | 109.5° | 109.5° |
| O26 | C24 | C28 | 110.5° | 109.2° |
| O26 | C24 | H9 | 109.2° | 109.5° |
| O26 | C24 | H10 | 109.2° | 109.5° |
| C22 | N23 | C28 | 113.8° | 111.0° |
| N23 | C22 | H4 | 108.2° | 109.5° |
| N23 | C22 | H5 | 108.2° | 109.5° |
| N23 | C28 | C24 | 107.6° | 109.2° |
| N23 | C28 | H7 | 109.9° | 109.5° |
| N23 | C28 | H8 | 109.9° | 109.5° |
| C24 | C28 | H7 | 109.9° | 109.5° |
| C24 | C28 | H8 | 109.9° | 109.5° |
| C28 | C24 | H9 | 109.2° | 109.5° |
| C28 | C24 | H10 | 109.2° | 109.5° |
| H2 | C21 | H3 | 109.4° | 109.5° |
| H4 | C22 | H5 | 109.4° | 109.4° |
| H7 | C28 | H8 | 109.5° | 109.6° |
| H9 | C24 | H10 | 109.5° | 109.6° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H21 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N6 | C3 | 180.0° | 179.9° |
| C1 | C2 | N6 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | C5 | 179.9° | 179.8° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| C2 | C1 | H19 | H21 | 120.0° | 120.0° |
| C2 | C1 | H20 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H26 | 0.1° | 0.0° |
| N6 | C2 | C3 | C5 | 0.2° | 0.3° |
| C2 | N6 | C4 | C9 | 178.2° | 180.0° |
| C2 | N6 | C4 | C7 | 0.2° | 0.2° |
| N6 | C2 | C1 | H19 | 0.0° | 90.0° |
| N6 | C2 | C1 | H20 | 120.0° | 149.9° |
| N6 | C2 | C1 | H21 | 120.0° | 30.0° |
| N6 | C2 | C3 | H26 | 179.8° | 179.9° |
| C3 | C2 | N6 | C4 | 0.1° | 0.1° |
| C2 | C3 | C5 | H26 | 180.0° | 179.8° |
| C2 | C3 | C5 | C7 | 0.4° | 0.2° |
| C2 | C3 | C5 | C8 | 179.5° | 179.7° |
| C3 | C2 | C1 | H19 | 180.0° | 90.0° |
| C3 | C2 | C1 | H20 | 60.0° | 30.0° |
| C3 | C2 | C1 | H21 | 60.0° | 150.0° |
| N6 | C4 | C9 | C14 | 53.9° | 44.8° |
| N6 | C4 | C9 | C7 | 178.0° | 179.8° |
| N6 | C4 | C9 | C15 | 122.7° | 134.9° |
| N6 | C4 | C7 | C5 | 0.0° | 0.2° |
| N6 | C4 | C7 | C12 | 179.9° | 179.7° |
| C17 | C14 | C9 | H16 | 180.0° | 180.0° |
| C14 | C17 | C13 | H15 | 180.0° | 179.9° |
| C17 | C14 | C9 | C4 | 178.5° | 180.0° |
| C17 | C14 | C9 | C15 | 2.0° | 0.3° |
| C14 | C17 | C13 | C18 | 179.7° | 180.0° |
| C14 | C17 | C13 | C16 | 1.0° | 0.3° |
| C9 | C14 | C17 | C13 | 0.2° | 0.0° |
| C14 | C9 | C4 | C15 | 176.6° | 179.7° |
| C14 | C9 | C4 | C7 | 128.1° | 135.4° |
| C14 | C9 | C15 | C16 | 2.5° | 0.3° |
| C9 | C14 | C17 | H15 | 179.8° | 179.9° |
| C14 | C9 | C15 | H18 | 177.4° | 179.7° |
| C17 | C13 | C18 | O19 | 20.0° | 179.7° |
| C17 | C13 | C18 | C16 | 178.7° | 179.6° |
| C17 | C13 | C18 | N20 | 159.8° | 0.1° |
| C17 | C13 | C16 | C15 | 0.5° | 0.3° |
| C13 | C17 | C14 | H16 | 179.8° | 180.0° |
| C17 | C13 | C16 | H17 | 179.5° | 179.7° |
| C3 | C5 | C7 | C4 | 0.3° | 0.0° |
| C3 | C5 | C7 | C8 | 179.9° | 179.9° |
| C3 | C5 | C7 | C12 | 179.6° | 179.9° |
| C3 | C5 | C8 | C10 | 179.2° | 180.0° |
| C3 | C5 | C8 | H25 | 0.8° | 0.0° |
| O19 | C18 | C13 | N20 | 179.8° | 179.8° |
| O19 | C18 | C13 | C16 | 158.8° | 0.1° |
| O19 | C18 | N20 | C21 | 1.2° | 0.0° |
| O19 | C18 | N20 | H1 | 178.8° | 179.9° |
| C9 | C4 | C7 | C5 | 177.9° | 180.0° |
| C9 | C4 | C7 | C12 | 2.2° | 0.1° |
| C4 | C9 | C15 | C16 | 179.2° | 180.0° |
| C4 | C9 | C14 | H16 | 1.5° | 0.0° |
| C4 | C9 | C15 | H18 | 0.8° | 0.0° |
| C7 | C4 | C9 | C15 | 55.3° | 44.9° |
| C4 | C7 | C5 | C12 | 179.9° | 180.0° |
| C4 | C7 | C5 | C8 | 179.6° | 180.0° |
| C4 | C7 | C12 | C11 | 179.9° | 180.0° |
| C4 | C7 | C12 | H22 | 0.1° | 0.0° |
| C9 | C15 | C16 | C13 | 1.3° | 0.0° |
| C9 | C15 | C16 | H18 | 180.0° | 180.0° |
| C15 | C9 | C14 | H16 | 178.0° | 179.7° |
| C9 | C15 | C16 | H17 | 178.7° | 180.0° |
| C18 | C13 | C16 | C15 | 179.2° | 180.0° |
| C13 | C18 | N20 | C21 | 179.0° | 179.8° |
| C13 | C18 | N20 | H1 | 1.0° | 0.2° |
| C18 | C13 | C17 | H15 | 0.3° | 0.1° |
| C18 | C13 | C16 | H17 | 0.8° | 0.1° |
| C16 | C13 | C18 | N20 | 21.4° | 179.7° |
| C13 | C16 | C15 | H17 | 180.0° | 180.0° |
| C16 | C13 | C17 | H15 | 179.0° | 179.7° |
| C13 | C16 | C15 | H18 | 178.7° | 180.0° |
| C7 | C5 | C8 | C10 | 0.9° | 0.1° |
| C5 | C7 | C12 | C11 | 0.1° | 0.1° |
| C5 | C7 | C12 | H22 | 179.9° | 180.0° |
| C7 | C5 | C8 | H25 | 179.1° | 180.0° |
| C7 | C5 | C3 | H26 | 179.6° | 180.0° |
| C8 | C5 | C7 | C12 | 0.6° | 0.0° |
| C5 | C8 | C10 | H25 | 180.0° | 180.0° |
| C5 | C8 | C10 | C11 | 0.8° | 0.1° |
| C5 | C8 | C10 | H24 | 179.2° | 180.0° |
| C8 | C5 | C3 | H26 | 0.5° | 0.1° |
| C18 | N20 | C21 | H1 | 180.0° | 179.9° |
| C18 | N20 | C21 | C22 | 130.8° | 180.0° |
| C18 | N20 | C21 | H2 | 110.0° | 59.9° |
| C18 | N20 | C21 | H3 | 11.7° | 60.0° |
| C7 | C12 | C11 | H22 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C7 | C12 | C11 | H23 | 179.9° | 179.9° |
| C8 | C10 | C11 | C12 | 0.3° | 0.0° |
| C8 | C10 | C11 | H24 | 180.0° | 179.9° |
| C8 | C10 | C11 | H23 | 179.7° | 180.0° |
| N20 | C21 | C22 | H2 | 119.2° | 120.1° |
| N20 | C21 | C22 | H3 | 119.2° | 119.9° |
| N20 | C21 | C22 | N23 | 148.2° | 180.0° |
| N20 | C21 | H2 | H3 | 122.5° | 120.0° |
| N20 | C21 | C22 | H4 | 27.4° | 59.9° |
| N20 | C21 | C22 | H5 | 91.0° | 60.0° |
| C12 | C11 | C10 | H23 | 180.0° | 180.0° |
| C12 | C11 | C10 | H24 | 179.7° | 180.0° |
| C25 | C27 | N23 | H13 | 119.6° | 119.9° |
| C25 | C27 | N23 | H14 | 119.6° | 120.0° |
| C27 | C25 | O26 | H11 | 120.0° | 119.9° |
| C27 | C25 | O26 | H12 | 120.0° | 120.0° |
| C27 | C25 | O26 | C24 | 56.8° | 58.7° |
| C25 | C27 | N23 | C22 | 167.3° | 177.6° |
| C25 | C27 | N23 | C28 | 65.0° | 58.6° |
| C27 | C25 | H11 | H12 | 120.1° | 120.0° |
| C25 | C27 | H13 | H14 | 121.1° | 120.1° |
| C27 | N23 | C22 | C21 | 74.1° | 66.3° |
| N23 | C27 | C25 | O26 | 60.0° | 56.8° |
| C27 | N23 | C22 | C28 | 125.3° | 123.7° |
| C27 | N23 | C28 | C24 | 62.9° | 58.6° |
| C27 | N23 | C22 | H4 | 46.7° | 173.7° |
| C27 | N23 | C22 | H5 | 165.2° | 53.7° |
| C27 | N23 | C28 | H7 | 177.4° | 178.5° |
| C27 | N23 | C28 | H8 | 56.8° | 61.3° |
| N23 | C27 | C25 | H11 | 180.0° | 63.2° |
| N23 | C27 | C25 | H12 | 59.9° | 176.8° |
| N23 | C27 | H13 | H14 | 121.2° | 120.1° |
| C21 | C22 | N23 | H4 | 120.7° | 120.0° |
| C21 | C22 | N23 | H5 | 120.8° | 120.0° |
| C21 | C22 | N23 | C28 | 51.3° | 170.0° |
| C22 | C21 | N20 | H1 | 49.2° | 0.1° |
| C22 | C21 | H2 | H3 | 122.4° | 120.0° |
| C21 | C22 | H4 | H5 | 117.7° | 120.0° |
| C10 | C11 | C12 | H22 | 179.9° | 180.0° |
| C11 | C10 | C8 | H25 | 179.2° | 180.0° |
| C25 | O26 | C24 | C28 | 54.9° | 58.7° |
| C25 | O26 | C24 | H9 | 175.0° | 61.2° |
| C25 | O26 | C24 | H10 | 65.2° | 178.6° |
| O26 | C25 | H11 | H12 | 120.0° | 120.1° |
| O26 | C25 | C27 | H13 | 179.7° | 63.1° |
| O26 | C25 | C27 | H14 | 59.6° | 176.8° |
| O26 | C24 | C28 | N23 | 55.9° | 56.8° |
| O26 | C24 | C28 | H9 | 120.1° | 119.9° |
| O26 | C24 | C28 | H10 | 120.1° | 119.9° |
| O26 | C24 | C28 | H7 | 175.7° | 176.8° |
| O26 | C24 | C28 | H8 | 63.8° | 63.1° |
| O26 | C24 | H9 | H10 | 119.6° | 120.2° |
| C24 | O26 | C25 | H11 | 176.7° | 61.2° |
| C24 | O26 | C25 | H12 | 63.2° | 178.7° |
| C22 | N23 | C28 | C24 | 170.1° | 177.6° |
| N23 | C22 | C21 | H2 | 92.6° | 60.0° |
| N23 | C22 | C21 | H3 | 29.0° | 60.0° |
| N23 | C22 | H4 | H5 | 117.7° | 120.0° |
| C22 | N23 | C28 | H7 | 50.4° | 57.7° |
| C22 | N23 | C28 | H8 | 70.2° | 62.5° |
| C22 | N23 | C27 | H13 | 47.7° | 62.5° |
| C22 | N23 | C27 | H14 | 73.1° | 57.6° |
| N23 | C28 | C24 | H7 | 119.7° | 119.9° |
| N23 | C28 | C24 | H8 | 119.7° | 119.9° |
| C28 | N23 | C22 | H4 | 172.0° | 50.0° |
| C28 | N23 | C22 | H5 | 69.5° | 70.0° |
| N23 | C28 | H7 | H8 | 120.8° | 120.2° |
| N23 | C28 | C24 | H9 | 176.1° | 63.1° |
| N23 | C28 | C24 | H10 | 64.2° | 176.8° |
| C28 | N23 | C27 | H13 | 175.4° | 61.3° |
| C28 | N23 | C27 | H14 | 54.6° | 178.6° |
| C24 | C28 | H7 | H8 | 120.8° | 120.1° |
| C28 | C24 | H9 | H10 | 119.5° | 120.1° |
| H1 | N20 | C21 | H2 | 70.0° | 120.0° |
| H1 | N20 | C21 | H3 | 168.3° | 120.0° |
| H2 | C21 | C22 | H4 | 146.6° | 180.0° |
| H2 | C21 | C22 | H5 | 28.2° | 60.1° |
| H3 | C21 | C22 | H4 | 91.7° | 60.0° |
| H3 | C21 | C22 | H5 | 149.8° | 180.0° |
| H7 | C28 | C24 | H9 | 64.2° | 56.8° |
| H7 | C28 | C24 | H10 | 55.5° | 63.3° |
| H8 | C28 | C24 | H9 | 56.4° | 177.0° |
| H8 | C28 | C24 | H10 | 176.1° | 56.9° |
| H11 | C25 | C27 | H13 | 60.4° | 177.0° |
| H11 | C25 | C27 | H14 | 60.4° | 56.8° |
| H12 | C25 | C27 | H13 | 59.7° | 56.9° |
| H12 | C25 | C27 | H14 | 179.5° | 63.2° |
| H15 | C17 | C14 | H16 | 0.2° | 0.1° |
| H17 | C16 | C15 | H18 | 1.3° | 0.0° |
| H19 | C1 | H20 | H21 | 120.0° | 119.9° |
| H22 | C12 | C11 | H23 | 0.1° | 0.0° |
| H23 | C11 | C10 | H24 | 0.3° | 0.1° |
| H24 | C10 | C8 | H25 | 0.8° | 0.0° |
