O3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C14 | doub | 1.22Å | 1.41Å | |
| O9 | C7 | doub | 1.22Å | 1.19Å | |
| C23 | C6 | sing | 1.51Å | 1.55Å | |
| C14 | C8 | sing | 1.47Å | 1.36Å | |
| C14 | N15 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | sing | 1.47Å | 1.52Å | |
| C7 | C1 | sing | 1.48Å | 1.52Å | |
| C25 | N15 | sing | 1.46Å | 1.45Å | |
| C8 | C17 | doub | 1.38Å | 1.38Å | |
| N15 | N16 | sing | 1.40Å | 1.39Å | |
| C6 | C1 | doub | 1.39Å | 1.53Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.57Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.52Å | Aromatic |
| O18 | C13 | doub | 1.22Å | 1.19Å | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C17 | N16 | sing | 1.35Å | 1.34Å | |
| C13 | C5 | sing | 1.47Å | 1.51Å | |
| C13 | N12 | sing | 1.35Å | 1.47Å | |
| C5 | C4 | doub | 1.41Å | 1.47Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.52Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C19 | N12 | sing | 1.47Å | 1.47Å | |
| N12 | N11 | sing | 1.40Å | 1.48Å | |
| C4 | C3 | sing | 1.40Å | 1.56Å | Aromatic |
| C4 | N10 | sing | 1.36Å | 1.47Å | |
| N11 | N10 | doub | 1.28Å | 1.47Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C14 | C8 | 124.7° | 126.8° |
| O24 | C14 | N15 | 128.1° | 126.8° |
| O9 | C7 | C8 | 122.6° | 120.0° |
| O9 | C7 | C1 | 120.6° | 120.0° |
| C23 | C6 | C1 | 117.2° | 120.3° |
| C23 | C6 | C5 | 124.3° | 120.3° |
| C6 | C23 | H14 | 109.5° | 109.5° |
| C6 | C23 | H15 | 109.5° | 109.4° |
| C6 | C23 | H16 | 109.5° | 109.5° |
| C8 | C14 | N15 | 107.2° | 106.5° |
| C14 | C8 | C7 | 124.8° | 126.7° |
| C14 | C8 | C17 | 108.9° | 106.4° |
| C14 | N15 | C25 | 125.8° | 125.7° |
| C14 | N15 | N16 | 108.6° | 108.6° |
| C8 | C7 | C1 | 116.7° | 120.1° |
| C7 | C8 | C17 | 126.3° | 126.8° |
| C7 | C1 | C6 | 120.6° | 119.9° |
| C7 | C1 | C2 | 117.1° | 119.9° |
| C25 | N15 | N16 | 125.5° | 125.7° |
| N15 | C25 | H17 | 109.5° | 109.5° |
| N15 | C25 | H18 | 109.5° | 109.5° |
| N15 | C25 | H19 | 109.5° | 109.4° |
| C8 | C17 | N16 | 107.5° | 108.5° |
| C8 | C17 | H1 | 126.3° | 125.8° |
| N15 | N16 | C17 | 107.8° | 110.0° |
| N15 | N16 | H11 | 109.9° | 124.9° |
| C1 | C6 | C5 | 118.5° | 119.4° |
| C6 | C1 | C2 | 122.3° | 120.2° |
| C6 | C5 | C13 | 122.6° | 121.7° |
| C6 | C5 | C4 | 119.2° | 120.1° |
| C1 | C2 | C3 | 118.2° | 120.8° |
| C1 | C2 | H9 | 120.9° | 119.6° |
| O18 | C13 | C5 | 121.8° | 121.3° |
| O18 | C13 | N12 | 118.2° | 121.3° |
| C22 | C21 | C20 | 111.2° | 109.5° |
| C22 | C21 | H4 | 109.1° | 109.4° |
| C22 | C21 | H5 | 109.0° | 109.5° |
| C21 | C22 | H6 | 109.5° | 109.5° |
| C21 | C22 | H7 | 109.5° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| C21 | C20 | C19 | 107.9° | 109.5° |
| C21 | C20 | H2 | 109.9° | 109.5° |
| C21 | C20 | H3 | 109.9° | 109.5° |
| C20 | C21 | H4 | 109.0° | 109.5° |
| C20 | C21 | H5 | 109.0° | 109.5° |
| N16 | C17 | H1 | 126.3° | 125.7° |
| C17 | N16 | H11 | 109.9° | 125.1° |
| C5 | C13 | N12 | 120.0° | 117.4° |
| C13 | C5 | C4 | 118.3° | 118.3° |
| C13 | N12 | C19 | 120.1° | 120.0° |
| C13 | N12 | N11 | 120.5° | 120.1° |
| C5 | C4 | C3 | 122.1° | 119.5° |
| C5 | C4 | N10 | 121.3° | 119.3° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C3 | C2 | H9 | 120.9° | 119.6° |
| C2 | C3 | H10 | 120.1° | 119.9° |
| C20 | C19 | N12 | 110.5° | 109.5° |
| C19 | C20 | H2 | 109.9° | 109.5° |
| C19 | C20 | H3 | 109.8° | 109.5° |
| C20 | C19 | H12 | 109.2° | 109.5° |
| C20 | C19 | H13 | 109.2° | 109.5° |
| C19 | N12 | N11 | 119.4° | 120.0° |
| N12 | C19 | H12 | 109.2° | 109.5° |
| N12 | C19 | H13 | 109.2° | 109.4° |
| N12 | N11 | N10 | 119.7° | 123.0° |
| C3 | C4 | N10 | 116.6° | 121.2° |
| C4 | C3 | H10 | 120.1° | 120.0° |
| C4 | N10 | N11 | 120.3° | 122.0° |
| H2 | C20 | H3 | 109.5° | 109.4° |
| H4 | C21 | H5 | 109.5° | 109.4° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H8 | 109.4° | 109.4° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H16 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.4° | 109.5° |
| H17 | C25 | H19 | 109.5° | 109.4° |
| H18 | C25 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C14 | C8 | N15 | 179.8° | 180.0° |
| O24 | C14 | C8 | C7 | 1.2° | 0.1° |
| O24 | C14 | N15 | C25 | 0.2° | 0.1° |
| O24 | C14 | C8 | C17 | 179.8° | 179.9° |
| O24 | C14 | N15 | N16 | 180.0° | 180.0° |
| O9 | C7 | C8 | C14 | 2.9° | 175.4° |
| O9 | C7 | C8 | C1 | 175.6° | 179.9° |
| O9 | C7 | C8 | C17 | 178.8° | 4.4° |
| O9 | C7 | C1 | C6 | 67.9° | 104.0° |
| O9 | C7 | C1 | C2 | 112.0° | 76.1° |
| C23 | C6 | C1 | C7 | 0.4° | 0.0° |
| C23 | C6 | C1 | C5 | 180.0° | 180.0° |
| C23 | C6 | C1 | C2 | 179.7° | 180.0° |
| C23 | C6 | C5 | C13 | 0.3° | 0.1° |
| C23 | C6 | C5 | C4 | 180.0° | 180.0° |
| C6 | C23 | H14 | H15 | 120.0° | 120.0° |
| C6 | C23 | H14 | H16 | 120.0° | 120.0° |
| C6 | C23 | H15 | H16 | 120.0° | 120.0° |
| C14 | C8 | C7 | C17 | 178.3° | 179.8° |
| C14 | C8 | C7 | C1 | 172.7° | 4.7° |
| C8 | C14 | N15 | C25 | 180.0° | 179.9° |
| C8 | C14 | N15 | N16 | 0.2° | 0.0° |
| C14 | C8 | C17 | N16 | 0.5° | 0.1° |
| C14 | C8 | C17 | H1 | 179.6° | 179.7° |
| N15 | C14 | C8 | C7 | 179.0° | 179.9° |
| C14 | N15 | C25 | N16 | 179.7° | 179.9° |
| N15 | C14 | C8 | C17 | 0.4° | 0.0° |
| C14 | N15 | N16 | C17 | 0.0° | 0.0° |
| C14 | N15 | C25 | H17 | 180.0° | 90.0° |
| C14 | N15 | C25 | H18 | 60.0° | 150.0° |
| C14 | N15 | C25 | H19 | 60.0° | 30.0° |
| C14 | N15 | N16 | H11 | 119.7° | 179.7° |
| C8 | C7 | C1 | C6 | 116.4° | 76.1° |
| C8 | C7 | C1 | C2 | 63.7° | 103.8° |
| C7 | C8 | C17 | N16 | 179.0° | 179.9° |
| C7 | C8 | C17 | H1 | 1.1° | 0.1° |
| C1 | C7 | C8 | C17 | 5.6° | 175.5° |
| C7 | C1 | C6 | C2 | 179.9° | 180.0° |
| C7 | C1 | C6 | C5 | 179.6° | 180.0° |
| C7 | C1 | C2 | C3 | 179.4° | 180.0° |
| C7 | C1 | C2 | H9 | 0.6° | 0.0° |
| C25 | N15 | N16 | C17 | 179.7° | 179.9° |
| N15 | C25 | H17 | H18 | 120.0° | 120.0° |
| N15 | C25 | H17 | H19 | 120.0° | 120.0° |
| N15 | C25 | H18 | H19 | 120.0° | 120.0° |
| C25 | N15 | N16 | H11 | 60.5° | 0.2° |
| C8 | C17 | N16 | N15 | 0.3° | 0.0° |
| C8 | C17 | N16 | H1 | 180.0° | 179.8° |
| C8 | C17 | N16 | H11 | 119.5° | 179.8° |
| N15 | N16 | C17 | H11 | 119.8° | 179.7° |
| N15 | N16 | C17 | H1 | 179.7° | 179.7° |
| N16 | N15 | C25 | H17 | 0.3° | 89.9° |
| N16 | N15 | C25 | H18 | 120.2° | 30.1° |
| N16 | N15 | C25 | H19 | 119.7° | 150.1° |
| C1 | C6 | C5 | C13 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | H9 | 179.5° | 180.0° |
| C1 | C6 | C23 | H14 | 90.0° | 96.6° |
| C1 | C6 | C23 | H15 | 150.0° | 143.4° |
| C1 | C6 | C23 | H16 | 30.0° | 23.4° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C6 | C5 | C13 | O18 | 0.3° | 0.0° |
| C6 | C5 | C13 | C4 | 179.7° | 180.0° |
| C6 | C5 | C13 | N12 | 179.9° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | N10 | 179.9° | 179.9° |
| C5 | C6 | C23 | H14 | 90.0° | 83.4° |
| C5 | C6 | C23 | H15 | 30.0° | 36.5° |
| C5 | C6 | C23 | H16 | 150.0° | 156.5° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H10 | 179.6° | 180.0° |
| O18 | C13 | C5 | N12 | 179.7° | 179.9° |
| O18 | C13 | C5 | C4 | 180.0° | 180.0° |
| O18 | C13 | N12 | C19 | 0.2° | 0.2° |
| O18 | C13 | N12 | N11 | 179.8° | 180.0° |
| C22 | C21 | C20 | H4 | 120.3° | 120.0° |
| C22 | C21 | C20 | H5 | 120.2° | 120.0° |
| C22 | C21 | C20 | C19 | 129.6° | 180.0° |
| C22 | C21 | C20 | H2 | 110.6° | 60.0° |
| C22 | C21 | C20 | H3 | 9.8° | 60.0° |
| C22 | C21 | H4 | H5 | 119.2° | 120.0° |
| C21 | C22 | H6 | H7 | 120.0° | 120.1° |
| C21 | C22 | H6 | H8 | 120.0° | 120.0° |
| C21 | C22 | H7 | H8 | 120.0° | 120.0° |
| C21 | C20 | C19 | H2 | 119.8° | 120.0° |
| C21 | C20 | C19 | H3 | 119.8° | 120.0° |
| C21 | C20 | C19 | N12 | 145.1° | 180.0° |
| C21 | C20 | H2 | H3 | 120.7° | 120.0° |
| C20 | C21 | H4 | H5 | 119.2° | 120.0° |
| C20 | C21 | C22 | H6 | 180.0° | 60.0° |
| C20 | C21 | C22 | H7 | 60.0° | 180.0° |
| C20 | C21 | C22 | H8 | 60.0° | 60.0° |
| C21 | C20 | C19 | H12 | 94.8° | 60.0° |
| C21 | C20 | C19 | H13 | 24.9° | 60.0° |
| C5 | C13 | N12 | C19 | 179.5° | 179.7° |
| C5 | C13 | N12 | N11 | 0.0° | 0.1° |
| C13 | C5 | C4 | C3 | 179.8° | 180.0° |
| C13 | C5 | C4 | N10 | 0.4° | 0.0° |
| N12 | C13 | C5 | C4 | 0.3° | 0.0° |
| C13 | N12 | C19 | C20 | 96.6° | 89.8° |
| C13 | N12 | C19 | N11 | 179.6° | 179.8° |
| C13 | N12 | N11 | N10 | 0.1° | 0.1° |
| C13 | N12 | C19 | H12 | 143.3° | 150.2° |
| C13 | N12 | C19 | H13 | 23.6° | 30.2° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | N10 | 179.8° | 180.0° |
| C5 | C4 | N10 | N11 | 0.3° | 0.1° |
| C5 | C4 | C3 | H10 | 180.0° | 180.0° |
| C2 | C3 | C4 | H10 | 180.0° | 180.0° |
| C2 | C3 | C4 | N10 | 179.7° | 179.9° |
| C20 | C19 | N12 | H12 | 120.1° | 120.0° |
| C20 | C19 | N12 | H13 | 120.2° | 120.0° |
| C20 | C19 | N12 | N11 | 83.9° | 90.1° |
| C19 | C20 | H2 | H3 | 120.7° | 120.0° |
| C19 | C20 | C21 | H4 | 9.3° | 60.0° |
| C19 | C20 | C21 | H5 | 110.2° | 60.0° |
| C20 | C19 | H12 | H13 | 119.5° | 120.0° |
| C19 | N12 | N11 | N10 | 179.7° | 179.7° |
| N12 | C19 | C20 | H2 | 25.3° | 60.0° |
| N12 | C19 | C20 | H3 | 95.2° | 60.0° |
| N12 | C19 | H12 | H13 | 119.5° | 120.0° |
| N12 | N11 | N10 | C4 | 0.0° | 0.1° |
| N11 | N12 | C19 | H12 | 36.3° | 30.0° |
| N11 | N12 | C19 | H13 | 155.9° | 150.0° |
| C3 | C4 | N10 | N11 | 179.9° | 180.0° |
| C4 | C3 | C2 | H9 | 179.6° | 180.0° |
| N10 | C4 | C3 | H10 | 0.3° | 0.0° |
| H1 | C17 | N16 | H11 | 60.5° | 0.0° |
| H2 | C20 | C21 | H4 | 129.1° | 60.0° |
| H2 | C20 | C21 | H5 | 9.6° | 180.0° |
| H2 | C20 | C19 | H12 | 145.4° | 60.0° |
| H2 | C20 | C19 | H13 | 94.9° | 179.9° |
| H3 | C20 | C21 | H4 | 110.5° | 180.0° |
| H3 | C20 | C21 | H5 | 130.1° | 60.0° |
| H3 | C20 | C19 | H12 | 25.0° | 180.0° |
| H3 | C20 | C19 | H13 | 144.6° | 60.0° |
| H4 | C21 | C22 | H6 | 59.8° | 60.1° |
| H4 | C21 | C22 | H7 | 60.3° | 60.0° |
| H4 | C21 | C22 | H8 | 179.7° | 180.0° |
| H5 | C21 | C22 | H6 | 59.7° | 180.0° |
| H5 | C21 | C22 | H7 | 179.8° | 59.9° |
| H5 | C21 | C22 | H8 | 60.2° | 60.0° |
| H6 | C22 | H7 | H8 | 120.0° | 119.9° |
| H9 | C2 | C3 | H10 | 0.4° | 0.0° |
| H14 | C23 | H15 | H16 | 120.0° | 120.1° |
| H17 | C25 | H18 | H19 | 120.0° | 120.0° |
