0O4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.36Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.36Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | C22 | sing | 1.42Å | 1.40Å | Aromatic |
| C27 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.48Å | 1.39Å | |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| C2 | C12 | sing | 1.48Å | 1.51Å | |
| C12 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | N6 | sing | 1.47Å | 1.47Å | |
| N19 | C20 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | N6 | sing | 1.47Å | 1.48Å | |
| C8 | O9 | sing | 1.43Å | 1.43Å | |
| N6 | C11 | sing | 1.47Å | 1.48Å | |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 120.4° | 121.1° |
| C25 | C24 | C23 | 119.9° | 120.9° |
| C24 | C25 | H21 | 119.8° | 119.5° |
| C25 | C24 | H24 | 120.0° | 119.5° |
| C25 | C26 | C27 | 120.4° | 119.5° |
| C25 | C26 | H20 | 119.8° | 120.3° |
| C26 | C25 | H21 | 119.8° | 119.4° |
| C24 | C23 | C22 | 120.1° | 119.5° |
| C24 | C23 | H23 | 119.9° | 120.3° |
| C23 | C24 | H24 | 120.0° | 119.5° |
| C26 | C27 | C22 | 118.4° | 119.4° |
| C26 | C27 | C18 | 122.9° | 122.1° |
| C27 | C26 | H20 | 119.8° | 120.2° |
| C23 | C22 | C27 | 120.7° | 119.6° |
| C23 | C22 | C21 | 118.9° | 122.2° |
| C22 | C23 | H23 | 120.0° | 120.3° |
| C22 | C27 | C18 | 118.6° | 118.5° |
| C27 | C22 | C21 | 120.4° | 118.2° |
| C27 | C18 | C15 | 124.2° | 120.2° |
| C27 | C18 | N19 | 119.1° | 119.7° |
| C22 | C21 | C20 | 119.4° | 118.9° |
| C22 | C21 | H22 | 120.3° | 120.5° |
| C14 | C13 | C12 | 121.3° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H15 | 119.3° | 120.0° |
| C13 | C14 | H18 | 119.9° | 120.0° |
| C13 | C12 | C2 | 121.2° | 120.0° |
| C13 | C12 | C17 | 118.3° | 120.0° |
| C12 | C13 | H15 | 119.3° | 120.0° |
| C14 | C15 | C18 | 122.9° | 120.0° |
| C14 | C15 | C16 | 118.1° | 120.0° |
| C15 | C14 | H18 | 119.9° | 120.0° |
| N3 | C4 | C5 | 107.6° | 109.5° |
| C4 | N3 | C2 | 126.8° | 120.0° |
| C4 | N3 | H1 | 116.6° | 120.0° |
| N3 | C4 | H2 | 109.9° | 109.4° |
| N3 | C4 | H3 | 109.9° | 109.5° |
| C4 | C5 | N6 | 111.9° | 109.5° |
| C5 | C4 | H2 | 109.9° | 109.4° |
| C5 | C4 | H3 | 109.9° | 109.5° |
| C4 | C5 | H4 | 108.9° | 109.4° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C18 | C15 | C16 | 118.7° | 120.0° |
| C15 | C18 | N19 | 116.5° | 120.2° |
| C15 | C16 | C17 | 121.6° | 120.0° |
| C15 | C16 | H17 | 119.2° | 120.0° |
| N3 | C2 | O1 | 120.3° | 120.0° |
| N3 | C2 | C12 | 120.6° | 120.0° |
| C2 | N3 | H1 | 116.6° | 120.0° |
| O1 | C2 | C12 | 119.1° | 120.0° |
| C2 | C12 | C17 | 120.5° | 120.0° |
| C12 | C17 | C16 | 120.3° | 120.0° |
| C12 | C17 | H16 | 119.8° | 120.0° |
| C18 | N19 | C20 | 122.5° | 122.7° |
| C16 | C17 | H16 | 119.8° | 120.0° |
| C17 | C16 | H17 | 119.2° | 120.0° |
| C21 | C20 | N19 | 120.0° | 122.0° |
| C21 | C20 | H19 | 120.0° | 119.0° |
| C20 | C21 | H22 | 120.3° | 120.6° |
| C8 | C7 | N6 | 110.2° | 109.3° |
| C7 | C8 | O9 | 110.5° | 109.3° |
| C7 | C8 | H11 | 109.2° | 109.5° |
| C7 | C8 | H12 | 109.2° | 109.6° |
| C8 | C7 | H13 | 109.3° | 109.5° |
| C8 | C7 | H14 | 109.3° | 109.5° |
| C7 | N6 | C5 | 111.5° | 111.0° |
| C7 | N6 | C11 | 109.7° | 110.8° |
| N6 | C7 | H13 | 109.3° | 109.5° |
| N6 | C7 | H14 | 109.3° | 109.5° |
| N19 | C20 | H19 | 120.0° | 119.0° |
| C5 | N6 | C11 | 108.2° | 111.0° |
| N6 | C5 | H4 | 108.8° | 109.4° |
| N6 | C5 | H5 | 108.9° | 109.5° |
| C8 | O9 | C10 | 112.0° | 113.7° |
| O9 | C8 | H11 | 109.2° | 109.5° |
| O9 | C8 | H12 | 109.2° | 109.5° |
| N6 | C11 | C10 | 110.9° | 109.3° |
| N6 | C11 | H7 | 109.1° | 109.5° |
| N6 | C11 | H8 | 109.1° | 109.5° |
| O9 | C10 | C11 | 109.6° | 109.3° |
| O9 | C10 | H9 | 109.4° | 109.5° |
| O9 | C10 | H10 | 109.4° | 109.6° |
| C10 | C11 | H7 | 109.1° | 109.5° |
| C10 | C11 | H8 | 109.1° | 109.5° |
| C11 | C10 | H9 | 109.5° | 109.5° |
| C11 | C10 | H10 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H21 | 180.0° | 180.0° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.1° |
| C24 | C25 | C26 | H20 | 179.7° | 180.0° |
| C25 | C24 | C23 | H23 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.2° | 0.1° |
| C25 | C26 | C27 | H20 | 180.0° | 180.0° |
| C25 | C26 | C27 | C22 | 1.2° | 0.0° |
| C25 | C26 | C27 | C18 | 179.4° | 180.0° |
| C26 | C25 | C24 | H24 | 179.7° | 179.9° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C24 | C23 | C22 | C27 | 0.9° | 0.1° |
| C24 | C23 | C22 | C21 | 180.0° | 179.9° |
| C23 | C24 | C25 | H21 | 179.7° | 179.9° |
| C26 | C27 | C22 | C23 | 1.4° | 0.0° |
| C26 | C27 | C22 | C18 | 178.3° | 179.9° |
| C26 | C27 | C22 | C21 | 179.5° | 180.0° |
| C26 | C27 | C18 | C15 | 4.9° | 0.0° |
| C26 | C27 | C18 | N19 | 179.6° | 179.7° |
| C27 | C26 | C25 | H21 | 179.7° | 180.0° |
| C23 | C22 | C27 | C21 | 179.1° | 180.0° |
| C23 | C22 | C27 | C18 | 179.7° | 180.0° |
| C23 | C22 | C21 | C20 | 179.7° | 179.7° |
| C23 | C22 | C21 | H22 | 0.3° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.9° |
| C22 | C27 | C18 | C15 | 176.9° | 179.9° |
| C22 | C27 | C18 | N19 | 1.4° | 0.3° |
| C27 | C22 | C21 | C20 | 0.7° | 0.3° |
| C22 | C27 | C26 | H20 | 178.9° | 180.0° |
| C27 | C22 | C21 | H22 | 179.4° | 180.0° |
| C27 | C22 | C23 | H23 | 179.1° | 180.0° |
| C18 | C27 | C22 | C21 | 1.2° | 0.0° |
| C27 | C18 | C15 | C14 | 138.6° | 135.6° |
| C27 | C18 | C15 | N19 | 175.6° | 179.7° |
| C27 | C18 | C15 | C16 | 48.1° | 44.6° |
| C27 | C18 | N19 | C20 | 1.2° | 0.3° |
| C18 | C27 | C26 | H20 | 0.6° | 0.1° |
| C22 | C21 | C20 | H22 | 180.0° | 179.8° |
| C22 | C21 | C20 | N19 | 0.4° | 0.2° |
| C22 | C21 | C20 | H19 | 179.7° | 179.7° |
| C21 | C22 | C23 | H23 | 0.0° | 0.0° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | C18 | 177.0° | 180.0° |
| C13 | C14 | C15 | C16 | 3.7° | 0.3° |
| C14 | C13 | C12 | C2 | 179.9° | 180.0° |
| C14 | C13 | C12 | C17 | 0.4° | 0.2° |
| C12 | C13 | C14 | C15 | 2.0° | 0.0° |
| C13 | C12 | C2 | N3 | 175.6° | 0.0° |
| C13 | C12 | C2 | O1 | 5.0° | 179.7° |
| C13 | C12 | C2 | C17 | 179.5° | 179.8° |
| C13 | C12 | C17 | C16 | 0.5° | 0.2° |
| C13 | C12 | C17 | H16 | 179.5° | 179.7° |
| C12 | C13 | C14 | H18 | 178.0° | 180.0° |
| C14 | C15 | C18 | C16 | 173.2° | 179.7° |
| C14 | C15 | C18 | N19 | 45.8° | 44.7° |
| C14 | C15 | C16 | C17 | 3.9° | 0.3° |
| C15 | C14 | C13 | H15 | 177.9° | 180.0° |
| C14 | C15 | C16 | H17 | 176.1° | 179.7° |
| N3 | C4 | C5 | H2 | 119.7° | 119.9° |
| N3 | C4 | C5 | H3 | 119.7° | 120.1° |
| C4 | N3 | C2 | H1 | 180.0° | 179.9° |
| C4 | N3 | C2 | O1 | 0.9° | 0.1° |
| C4 | N3 | C2 | C12 | 179.6° | 179.6° |
| N3 | C4 | C5 | N6 | 143.5° | 180.0° |
| N3 | C4 | H2 | H3 | 120.8° | 120.0° |
| N3 | C4 | C5 | H4 | 23.1° | 60.1° |
| N3 | C4 | C5 | H5 | 96.1° | 59.9° |
| C5 | C4 | N3 | C2 | 103.4° | 180.0° |
| C4 | C5 | N6 | C7 | 66.5° | 66.4° |
| C4 | C5 | N6 | H4 | 120.4° | 119.9° |
| C4 | C5 | N6 | H5 | 120.4° | 120.1° |
| C4 | C5 | N6 | C11 | 172.7° | 170.0° |
| C5 | C4 | N3 | H1 | 76.6° | 0.1° |
| C5 | C4 | H2 | H3 | 120.9° | 120.0° |
| C4 | C5 | H4 | H5 | 118.9° | 120.0° |
| C18 | C15 | C16 | C17 | 177.5° | 180.0° |
| C15 | C18 | N19 | C20 | 176.9° | 180.0° |
| C18 | C15 | C16 | H17 | 2.5° | 0.0° |
| C18 | C15 | C14 | H18 | 3.0° | 0.0° |
| C15 | C16 | C17 | C12 | 2.4° | 0.1° |
| C16 | C15 | C18 | N19 | 127.4° | 135.1° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 177.6° | 180.0° |
| C16 | C15 | C14 | H18 | 176.3° | 179.7° |
| N3 | C2 | O1 | C12 | 179.5° | 179.7° |
| N3 | C2 | C12 | C17 | 3.9° | 179.8° |
| C2 | N3 | C4 | H2 | 136.9° | 60.1° |
| C2 | N3 | C4 | H3 | 16.3° | 59.9° |
| O1 | C2 | C12 | C17 | 175.5° | 0.1° |
| O1 | C2 | N3 | H1 | 179.1° | 180.0° |
| C2 | C12 | C17 | C16 | 180.0° | 180.0° |
| C12 | C2 | N3 | H1 | 0.4° | 0.3° |
| C2 | C12 | C13 | H15 | 0.1° | 0.1° |
| C2 | C12 | C17 | H16 | 0.0° | 0.1° |
| C12 | C17 | C16 | H16 | 180.0° | 179.9° |
| C17 | C12 | C13 | H15 | 179.6° | 179.7° |
| C12 | C17 | C16 | H17 | 177.7° | 180.0° |
| C18 | N19 | C20 | C21 | 0.6° | 0.1° |
| C18 | N19 | C20 | H19 | 179.4° | 180.0° |
| C21 | C20 | N19 | H19 | 180.0° | 179.9° |
| C8 | C7 | N6 | H13 | 120.1° | 120.0° |
| C8 | C7 | N6 | H14 | 120.1° | 120.0° |
| C8 | C7 | N6 | C5 | 175.5° | 177.6° |
| C7 | C8 | O9 | H11 | 120.2° | 120.0° |
| C7 | C8 | O9 | H12 | 120.1° | 120.0° |
| C8 | C7 | N6 | C11 | 55.6° | 58.6° |
| C7 | C8 | O9 | C10 | 59.0° | 58.6° |
| C7 | C8 | H11 | H12 | 119.5° | 120.2° |
| C8 | C7 | H13 | H14 | 119.7° | 120.1° |
| C7 | N6 | C5 | C11 | 120.8° | 123.6° |
| N6 | C7 | C8 | O9 | 56.8° | 56.8° |
| C7 | N6 | C11 | C10 | 56.5° | 58.6° |
| C7 | N6 | C5 | H4 | 173.1° | 173.7° |
| C7 | N6 | C5 | H5 | 53.8° | 53.7° |
| C7 | N6 | C11 | H7 | 176.8° | 178.5° |
| C7 | N6 | C11 | H8 | 63.7° | 61.4° |
| N6 | C7 | C8 | H11 | 176.9° | 63.1° |
| N6 | C7 | C8 | H12 | 63.4° | 176.8° |
| N6 | C7 | H13 | H14 | 119.6° | 120.1° |
| N19 | C20 | C21 | H22 | 179.7° | 180.0° |
| C5 | N6 | C11 | C10 | 178.4° | 177.6° |
| N6 | C5 | C4 | H2 | 96.8° | 60.0° |
| N6 | C5 | C4 | H3 | 23.8° | 59.9° |
| N6 | C5 | H4 | H5 | 118.9° | 120.0° |
| C5 | N6 | C11 | H7 | 61.3° | 57.7° |
| C5 | N6 | C11 | H8 | 58.2° | 62.4° |
| C5 | N6 | C7 | H13 | 64.4° | 62.4° |
| C5 | N6 | C7 | H14 | 55.4° | 57.7° |
| C8 | O9 | C10 | C11 | 58.9° | 58.6° |
| C8 | O9 | C10 | H9 | 179.0° | 61.3° |
| C8 | O9 | C10 | H10 | 61.1° | 178.6° |
| O9 | C8 | H11 | H12 | 119.5° | 120.1° |
| O9 | C8 | C7 | H13 | 176.9° | 63.1° |
| O9 | C8 | C7 | H14 | 63.4° | 176.8° |
| N6 | C11 | C10 | O9 | 57.6° | 56.8° |
| N6 | C11 | C10 | H7 | 120.2° | 119.9° |
| N6 | C11 | C10 | H8 | 120.2° | 120.0° |
| C11 | N6 | C5 | H4 | 52.3° | 50.0° |
| C11 | N6 | C5 | H5 | 67.0° | 69.9° |
| N6 | C11 | H7 | H8 | 119.3° | 120.1° |
| N6 | C11 | C10 | H9 | 177.6° | 63.1° |
| N6 | C11 | C10 | H10 | 62.4° | 176.9° |
| C11 | N6 | C7 | H13 | 175.7° | 61.3° |
| C11 | N6 | C7 | H14 | 64.5° | 178.6° |
| O9 | C10 | C11 | H9 | 120.0° | 119.9° |
| O9 | C10 | C11 | H10 | 120.0° | 120.0° |
| O9 | C10 | C11 | H7 | 177.8° | 176.8° |
| O9 | C10 | C11 | H8 | 62.6° | 63.1° |
| O9 | C10 | H9 | H10 | 119.9° | 120.2° |
| C10 | O9 | C8 | H11 | 179.2° | 61.3° |
| C10 | O9 | C8 | H12 | 61.1° | 178.7° |
| C10 | C11 | H7 | H8 | 119.3° | 120.1° |
| C11 | C10 | H9 | H10 | 120.0° | 120.1° |
| H1 | N3 | C4 | H2 | 43.1° | 120.0° |
| H1 | N3 | C4 | H3 | 163.7° | 120.0° |
| H2 | C4 | C5 | H4 | 142.8° | 180.0° |
| H2 | C4 | C5 | H5 | 23.6° | 60.0° |
| H3 | C4 | C5 | H4 | 96.5° | 60.0° |
| H3 | C4 | C5 | H5 | 144.2° | 180.0° |
| H7 | C11 | C10 | H9 | 62.2° | 56.9° |
| H7 | C11 | C10 | H10 | 57.8° | 63.2° |
| H8 | C11 | C10 | H9 | 57.4° | 177.0° |
| H8 | C11 | C10 | H10 | 177.3° | 56.9° |
| H11 | C8 | C7 | H13 | 63.0° | 177.0° |
| H11 | C8 | C7 | H14 | 56.8° | 56.8° |
| H12 | C8 | C7 | H13 | 56.7° | 56.9° |
| H12 | C8 | C7 | H14 | 176.5° | 63.3° |
| H15 | C13 | C14 | H18 | 2.1° | 0.0° |
| H16 | C17 | C16 | H17 | 2.3° | 0.1° |
| H19 | C20 | C21 | H22 | 0.3° | 0.1° |
| H20 | C26 | C25 | H21 | 0.3° | 0.0° |
| H21 | C25 | C24 | H24 | 0.3° | 0.1° |
| H23 | C23 | C24 | H24 | 0.0° | 0.1° |
