O54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C14 | sing | 1.51Å | 1.52Å | |
| C10 | N7 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| N7 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C5 | sing | 1.39Å | 1.38Å | |
| N3 | C2 | sing | 1.35Å | 1.34Å | |
| C14 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.36Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C6 | sing | 1.53Å | 1.50Å | |
| N4 | C2 | sing | 1.35Å | 1.33Å | |
| N4 | C6 | sing | 1.47Å | 1.46Å | |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.50Å | |
| C15 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | N23 | doub | 1.32Å | 1.35Å | Aromatic |
| C21 | N23 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C24 | sing | 1.51Å | 1.51Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C14 | C12 | 122.7° | 120.0° |
| C18 | C14 | C17 | 117.7° | 120.0° |
| C14 | C18 | H11 | 109.5° | 109.5° |
| C14 | C18 | H12 | 109.5° | 109.5° |
| C14 | C18 | H13 | 109.4° | 109.4° |
| N7 | C10 | C12 | 122.1° | 120.2° |
| C10 | N7 | C5 | 119.8° | 122.6° |
| N7 | C10 | H14 | 119.0° | 119.9° |
| C10 | C12 | C14 | 121.6° | 121.8° |
| C10 | C12 | C11 | 118.9° | 118.7° |
| C12 | C10 | H14 | 119.0° | 119.9° |
| N7 | C5 | N3 | 113.6° | 119.2° |
| N7 | C5 | C8 | 121.0° | 121.5° |
| C5 | N3 | C2 | 126.6° | 120.0° |
| N3 | C5 | C8 | 125.0° | 119.3° |
| C5 | N3 | H7 | 116.7° | 120.0° |
| N3 | C2 | N4 | 114.5° | 120.0° |
| N3 | C2 | O1 | 125.6° | 120.0° |
| C2 | N3 | H7 | 116.7° | 120.0° |
| C12 | C14 | C17 | 119.6° | 120.0° |
| C14 | C12 | C11 | 119.5° | 119.5° |
| C14 | C17 | C16 | 120.5° | 121.2° |
| C14 | C17 | H10 | 119.8° | 119.4° |
| C12 | C11 | C8 | 117.2° | 118.4° |
| C12 | C11 | C13 | 120.4° | 119.5° |
| C5 | C8 | C11 | 121.0° | 118.6° |
| C5 | C8 | H8 | 119.5° | 120.7° |
| C9 | C6 | N4 | 108.6° | 109.5° |
| C9 | C6 | H2 | 109.7° | 109.5° |
| C9 | C6 | H3 | 109.7° | 109.5° |
| C6 | C9 | H4 | 109.5° | 109.4° |
| C6 | C9 | H5 | 109.5° | 109.5° |
| C6 | C9 | H6 | 109.4° | 109.4° |
| C2 | N4 | C6 | 121.9° | 120.0° |
| N4 | C2 | O1 | 119.8° | 120.0° |
| C2 | N4 | H1 | 119.1° | 120.0° |
| C6 | N4 | H1 | 119.0° | 120.0° |
| N4 | C6 | H2 | 109.7° | 109.4° |
| N4 | C6 | H3 | 109.7° | 109.5° |
| C17 | C16 | C13 | 120.3° | 120.7° |
| C17 | C16 | H9 | 119.9° | 119.7° |
| C16 | C17 | H10 | 119.8° | 119.4° |
| C8 | C11 | C13 | 122.4° | 122.1° |
| C11 | C8 | H8 | 119.5° | 120.7° |
| C11 | C13 | C16 | 119.6° | 119.1° |
| C11 | C13 | C15 | 123.4° | 120.4° |
| C16 | C13 | C15 | 116.9° | 120.4° |
| C13 | C16 | H9 | 119.8° | 119.6° |
| C13 | C15 | C20 | 123.2° | 120.9° |
| C13 | C15 | C19 | 119.3° | 120.9° |
| C20 | C15 | C19 | 117.5° | 118.2° |
| C15 | C20 | C22 | 119.7° | 119.0° |
| C15 | C20 | H15 | 120.1° | 120.5° |
| C15 | C19 | C21 | 120.6° | 119.0° |
| C15 | C19 | H20 | 119.7° | 120.5° |
| C20 | C22 | N23 | 120.5° | 120.9° |
| C22 | C20 | H15 | 120.1° | 120.5° |
| C20 | C22 | H16 | 119.7° | 119.6° |
| C19 | C21 | N23 | 119.9° | 120.9° |
| C19 | C21 | C24 | 119.7° | 119.6° |
| C21 | C19 | H20 | 119.7° | 120.5° |
| C22 | N23 | C21 | 121.7° | 122.1° |
| N23 | C22 | H16 | 119.7° | 119.5° |
| N23 | C21 | C24 | 120.3° | 119.6° |
| C21 | C24 | H17 | 109.5° | 109.4° |
| C21 | C24 | H18 | 109.5° | 109.5° |
| C21 | C24 | H19 | 109.5° | 109.4° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H6 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.4° | 109.5° |
| H11 | C18 | H12 | 109.4° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.4° |
| H17 | C24 | H18 | 109.4° | 109.5° |
| H17 | C24 | H19 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C14 | C12 | C10 | 0.8° | 0.1° |
| C18 | C14 | C12 | C17 | 179.2° | 180.0° |
| C18 | C14 | C12 | C11 | 179.5° | 180.0° |
| C18 | C14 | C17 | C16 | 179.9° | 180.0° |
| C18 | C14 | C17 | H10 | 0.1° | 0.0° |
| C14 | C18 | H11 | H12 | 120.0° | 120.1° |
| C14 | C18 | H11 | H13 | 120.0° | 120.0° |
| C14 | C18 | H12 | H13 | 120.0° | 120.0° |
| N7 | C10 | C12 | H14 | 180.0° | 179.4° |
| C10 | N7 | C5 | N3 | 176.3° | 179.8° |
| N7 | C10 | C12 | C14 | 179.4° | 179.8° |
| N7 | C10 | C12 | C11 | 0.7° | 0.3° |
| C10 | N7 | C5 | C8 | 3.2° | 0.5° |
| C12 | C10 | N7 | C5 | 1.9° | 0.5° |
| C10 | C12 | C14 | C11 | 178.7° | 179.9° |
| C10 | C12 | C14 | C17 | 180.0° | 179.9° |
| C10 | C12 | C11 | C8 | 0.7° | 0.0° |
| C10 | C12 | C11 | C13 | 179.5° | 179.9° |
| N7 | C5 | N3 | C8 | 172.8° | 179.7° |
| N7 | C5 | N3 | C2 | 155.6° | 4.8° |
| N7 | C5 | C8 | C11 | 3.3° | 0.2° |
| N7 | C5 | N3 | H7 | 24.4° | 175.1° |
| N7 | C5 | C8 | H8 | 176.7° | 179.8° |
| C5 | N7 | C10 | H14 | 178.1° | 179.9° |
| C5 | N3 | C2 | H7 | 180.0° | 179.9° |
| C5 | N3 | C2 | N4 | 174.4° | 174.7° |
| C5 | N3 | C2 | O1 | 8.6° | 5.0° |
| N3 | C5 | C8 | C11 | 175.6° | 179.9° |
| N3 | C5 | C8 | H8 | 4.4° | 0.0° |
| C2 | N3 | C5 | C8 | 17.2° | 175.0° |
| N3 | C2 | N4 | O1 | 177.2° | 179.7° |
| N3 | C2 | N4 | C6 | 179.2° | 179.7° |
| N3 | C2 | N4 | H1 | 0.8° | 0.3° |
| C12 | C14 | C17 | C16 | 0.8° | 0.0° |
| C14 | C12 | C11 | C8 | 179.5° | 179.9° |
| C14 | C12 | C11 | C13 | 1.8° | 0.0° |
| C12 | C14 | C17 | H10 | 179.1° | 180.0° |
| C12 | C14 | C18 | H11 | 90.4° | 90.0° |
| C12 | C14 | C18 | H12 | 149.6° | 150.0° |
| C12 | C14 | C18 | H13 | 29.6° | 30.0° |
| C14 | C12 | C10 | H14 | 0.6° | 0.4° |
| C17 | C14 | C12 | C11 | 1.3° | 0.0° |
| C14 | C17 | C16 | H10 | 180.0° | 179.9° |
| C14 | C17 | C16 | C13 | 0.8° | 0.0° |
| C14 | C17 | C16 | H9 | 179.2° | 180.0° |
| C17 | C14 | C18 | H11 | 90.4° | 90.0° |
| C17 | C14 | C18 | H12 | 29.6° | 30.0° |
| C17 | C14 | C18 | H13 | 149.6° | 150.0° |
| C12 | C11 | C8 | C5 | 1.9° | 0.0° |
| C12 | C11 | C8 | C13 | 178.8° | 179.9° |
| C12 | C11 | C13 | C16 | 1.8° | 0.0° |
| C12 | C11 | C13 | C15 | 179.4° | 180.0° |
| C12 | C11 | C8 | H8 | 178.1° | 180.0° |
| C11 | C12 | C10 | H14 | 179.4° | 179.7° |
| C5 | C8 | C11 | H8 | 180.0° | 180.0° |
| C5 | C8 | C11 | C13 | 179.3° | 180.0° |
| C8 | C5 | N3 | H7 | 162.7° | 5.1° |
| C9 | C6 | N4 | C2 | 144.9° | 180.0° |
| C9 | C6 | N4 | H2 | 119.9° | 120.0° |
| C9 | C6 | N4 | H3 | 119.9° | 120.0° |
| C9 | C6 | N4 | H1 | 35.2° | 0.1° |
| C9 | C6 | H2 | H3 | 120.4° | 120.0° |
| C6 | C9 | H4 | H5 | 120.0° | 120.0° |
| C6 | C9 | H4 | H6 | 120.0° | 120.0° |
| C6 | C9 | H5 | H6 | 120.0° | 120.0° |
| C2 | N4 | C6 | H1 | 180.0° | 179.9° |
| C2 | N4 | C6 | H2 | 95.2° | 60.0° |
| C2 | N4 | C6 | H3 | 25.0° | 60.0° |
| N4 | C2 | N3 | H7 | 5.6° | 5.4° |
| C6 | N4 | C2 | O1 | 3.6° | 0.0° |
| N4 | C6 | H2 | H3 | 120.4° | 120.0° |
| N4 | C6 | C9 | H4 | 180.0° | 180.0° |
| N4 | C6 | C9 | H5 | 60.0° | 60.0° |
| N4 | C6 | C9 | H6 | 60.0° | 60.0° |
| O1 | C2 | N4 | H1 | 176.3° | 179.9° |
| O1 | C2 | N3 | H7 | 171.3° | 174.9° |
| C17 | C16 | C13 | C11 | 1.3° | 0.0° |
| C17 | C16 | C13 | H9 | 180.0° | 180.0° |
| C17 | C16 | C13 | C15 | 179.8° | 179.9° |
| C8 | C11 | C13 | C16 | 179.5° | 179.9° |
| C8 | C11 | C13 | C15 | 0.7° | 0.0° |
| C11 | C13 | C16 | C15 | 178.9° | 180.0° |
| C11 | C13 | C15 | C20 | 41.6° | 50.0° |
| C11 | C13 | C15 | C19 | 139.2° | 129.7° |
| C13 | C11 | C8 | H8 | 0.7° | 0.1° |
| C11 | C13 | C16 | H9 | 178.7° | 180.0° |
| C16 | C13 | C15 | C20 | 139.6° | 129.9° |
| C16 | C13 | C15 | C19 | 39.7° | 50.4° |
| C13 | C16 | C17 | H10 | 179.1° | 180.0° |
| C13 | C15 | C20 | C19 | 179.3° | 179.7° |
| C13 | C15 | C20 | C22 | 179.3° | 179.9° |
| C13 | C15 | C19 | C21 | 179.6° | 179.7° |
| C15 | C13 | C16 | H9 | 0.2° | 0.0° |
| C13 | C15 | C20 | H15 | 0.6° | 0.0° |
| C13 | C15 | C19 | H20 | 0.4° | 0.0° |
| C15 | C20 | C22 | H15 | 180.0° | 179.9° |
| C20 | C15 | C19 | C21 | 1.1° | 0.6° |
| C15 | C20 | C22 | N23 | 1.7° | 0.1° |
| C15 | C20 | C22 | H16 | 178.3° | 180.0° |
| C20 | C15 | C19 | H20 | 179.0° | 179.7° |
| C19 | C15 | C20 | C22 | 1.4° | 0.2° |
| C15 | C19 | C21 | H20 | 180.0° | 179.7° |
| C15 | C19 | C21 | N23 | 1.0° | 0.6° |
| C15 | C19 | C21 | C24 | 179.7° | 179.7° |
| C19 | C15 | C20 | H15 | 178.6° | 179.7° |
| C20 | C22 | N23 | H16 | 180.0° | 179.9° |
| C20 | C22 | N23 | C21 | 1.7° | 0.1° |
| C19 | C21 | N23 | C22 | 1.3° | 0.3° |
| C19 | C21 | N23 | C24 | 179.2° | 179.7° |
| C19 | C21 | C24 | H17 | 179.2° | 89.8° |
| C19 | C21 | C24 | H18 | 59.3° | 30.3° |
| C19 | C21 | C24 | H19 | 60.7° | 150.3° |
| C22 | N23 | C21 | C24 | 179.5° | 180.0° |
| N23 | C22 | C20 | H15 | 178.3° | 180.0° |
| C21 | N23 | C22 | H16 | 178.4° | 179.9° |
| N23 | C21 | C24 | H17 | 0.0° | 90.0° |
| N23 | C21 | C24 | H18 | 120.0° | 150.0° |
| N23 | C21 | C24 | H19 | 120.0° | 30.0° |
| N23 | C21 | C19 | H20 | 179.0° | 179.7° |
| C21 | C24 | H17 | H18 | 120.0° | 120.0° |
| C21 | C24 | H17 | H19 | 120.0° | 119.9° |
| C21 | C24 | H18 | H19 | 120.0° | 120.0° |
| C24 | C21 | C19 | H20 | 0.3° | 0.0° |
| H1 | N4 | C6 | H2 | 84.7° | 120.0° |
| H1 | N4 | C6 | H3 | 155.0° | 120.0° |
| H2 | C6 | C9 | H4 | 60.2° | 60.0° |
| H2 | C6 | C9 | H5 | 59.9° | 180.0° |
| H2 | C6 | C9 | H6 | 179.8° | 60.0° |
| H3 | C6 | C9 | H4 | 60.1° | 60.0° |
| H3 | C6 | C9 | H5 | 179.9° | 60.0° |
| H3 | C6 | C9 | H6 | 59.9° | 180.0° |
| H4 | C9 | H5 | H6 | 120.0° | 120.1° |
| H9 | C16 | C17 | H10 | 0.8° | 0.1° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H15 | C20 | C22 | H16 | 1.7° | 0.1° |
| H17 | C24 | H18 | H19 | 120.0° | 120.0° |
