O4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C17 | sing | 1.51Å | 1.47Å | |
| C14 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| O9 | S4 | doub | 1.42Å | 1.43Å | |
| C8 | S4 | sing | 1.76Å | 1.64Å | |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| S4 | O10 | doub | 1.42Å | 1.42Å | |
| S4 | C1 | sing | 1.76Å | 1.64Å | |
| N5 | C1 | sing | 1.33Å | 1.42Å | Aromatic |
| N5 | N6 | doub | 1.29Å | 1.28Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.44Å | Aromatic |
| N6 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C21 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.37Å | 1.43Å | Aromatic |
| C2 | N11 | sing | 1.39Å | 1.37Å | |
| N3 | C7 | sing | 1.40Å | 1.40Å | |
| O19 | C21 | sing | 1.43Å | 1.44Å | |
| O19 | C12 | sing | 1.36Å | 1.37Å | |
| C7 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H28 | sing | 1.08Å | 1.08Å | |
| C14 | H29 | sing | 1.08Å | 1.08Å | |
| C15 | H30 | sing | 1.08Å | 1.08Å | |
| C16 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| C20 | H33 | sing | 1.08Å | 1.08Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| N11 | H27 | sing | 0.97Å | 1.00Å | |
| N11 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C17 | 119.1° | 120.0° |
| C15 | C14 | C8 | 120.8° | 120.0° |
| C15 | C14 | H29 | 119.6° | 120.0° |
| C14 | C15 | H30 | 120.5° | 120.0° |
| C15 | C17 | C22 | 120.0° | 120.0° |
| C15 | C17 | C16 | 120.5° | 120.0° |
| C17 | C15 | H30 | 120.4° | 120.0° |
| C22 | C17 | C16 | 119.5° | 120.0° |
| C17 | C22 | H38 | 109.5° | 109.4° |
| C17 | C22 | H37 | 109.5° | 109.5° |
| C17 | C22 | H36 | 109.5° | 109.5° |
| C14 | C8 | S4 | 121.1° | 120.0° |
| C14 | C8 | C13 | 118.6° | 120.0° |
| C8 | C14 | H29 | 119.6° | 120.1° |
| C17 | C16 | C13 | 119.9° | 120.0° |
| C17 | C16 | H31 | 120.1° | 120.0° |
| O9 | S4 | C8 | 108.7° | 106.3° |
| O9 | S4 | O10 | 118.9° | 123.2° |
| O9 | S4 | C1 | 111.7° | 106.4° |
| S4 | C8 | C13 | 120.2° | 120.0° |
| C8 | S4 | O10 | 106.5° | 106.4° |
| C8 | S4 | C1 | 104.0° | 107.2° |
| C8 | C13 | C16 | 121.1° | 120.0° |
| C8 | C13 | H28 | 119.4° | 120.0° |
| C16 | C13 | H28 | 119.4° | 120.0° |
| C13 | C16 | H31 | 120.1° | 120.0° |
| O10 | S4 | C1 | 105.9° | 106.4° |
| S4 | C1 | N5 | 119.4° | 125.6° |
| S4 | C1 | C2 | 133.9° | 125.6° |
| C1 | N5 | N6 | 111.4° | 110.0° |
| N5 | C1 | C2 | 106.7° | 108.9° |
| N5 | N6 | N3 | 108.8° | 108.2° |
| C1 | C2 | N3 | 103.2° | 106.6° |
| C1 | C2 | N11 | 131.4° | 126.7° |
| N6 | N3 | C2 | 110.0° | 106.3° |
| N6 | N3 | C7 | 121.6° | 126.8° |
| C24 | C21 | O19 | 100.4° | 109.4° |
| C24 | C21 | H35 | 111.7° | 109.5° |
| C24 | C21 | H34 | 111.7° | 109.5° |
| C21 | C24 | H40 | 109.5° | 109.5° |
| C21 | C24 | H41 | 109.5° | 109.5° |
| C21 | C24 | H42 | 109.5° | 109.5° |
| N3 | C2 | N11 | 125.5° | 126.7° |
| C2 | N3 | C7 | 128.4° | 126.9° |
| C2 | N11 | H27 | 109.5° | 119.9° |
| C2 | N11 | H26 | 109.5° | 120.0° |
| N3 | C7 | C12 | 117.2° | 120.1° |
| N3 | C7 | C18 | 120.6° | 120.1° |
| C21 | O19 | C12 | 117.6° | 117.0° |
| O19 | C21 | H35 | 111.7° | 109.5° |
| O19 | C21 | H34 | 111.7° | 109.5° |
| O19 | C12 | C7 | 116.6° | 120.1° |
| O19 | C12 | C20 | 123.4° | 120.1° |
| C12 | C7 | C18 | 122.2° | 119.8° |
| C7 | C12 | C20 | 120.0° | 119.8° |
| C7 | C18 | C23 | 118.2° | 120.0° |
| C7 | C18 | H32 | 120.9° | 120.0° |
| C12 | C20 | C25 | 118.4° | 120.0° |
| C12 | C20 | H33 | 120.8° | 120.0° |
| C18 | C23 | C25 | 119.7° | 120.2° |
| C23 | C18 | H32 | 120.9° | 120.0° |
| C18 | C23 | H39 | 120.2° | 119.9° |
| C20 | C25 | C23 | 121.5° | 120.2° |
| C25 | C20 | H33 | 120.8° | 120.0° |
| C20 | C25 | H43 | 119.3° | 119.9° |
| C25 | C23 | H39 | 120.2° | 119.9° |
| C23 | C25 | H43 | 119.3° | 119.9° |
| H35 | C21 | H34 | 109.5° | 109.4° |
| H38 | C22 | H37 | 109.5° | 109.5° |
| H38 | C22 | H36 | 109.5° | 109.5° |
| H37 | C22 | H36 | 109.5° | 109.5° |
| H40 | C24 | H41 | 109.4° | 109.5° |
| H40 | C24 | H42 | 109.5° | 109.5° |
| H41 | C24 | H42 | 109.5° | 109.4° |
| H27 | N11 | H26 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C17 | H30 | 180.0° | 179.7° |
| C14 | C15 | C17 | C22 | 178.7° | 179.7° |
| C15 | C14 | C8 | H29 | 180.0° | 180.0° |
| C14 | C15 | C17 | C16 | 0.6° | 0.3° |
| C15 | C14 | C8 | S4 | 175.4° | 180.0° |
| C15 | C14 | C8 | C13 | 1.2° | 0.0° |
| C15 | C17 | C22 | C16 | 179.3° | 180.0° |
| C17 | C15 | C14 | C8 | 0.4° | 0.3° |
| C15 | C17 | C16 | C13 | 0.8° | 0.0° |
| C17 | C15 | C14 | H29 | 179.6° | 179.7° |
| C15 | C17 | C16 | H31 | 179.2° | 179.9° |
| C15 | C17 | C22 | H38 | 90.3° | 90.0° |
| C15 | C17 | C22 | H37 | 149.6° | 150.0° |
| C15 | C17 | C22 | H36 | 29.7° | 30.0° |
| C22 | C17 | C16 | C13 | 178.5° | 180.0° |
| C22 | C17 | C15 | H30 | 1.3° | 0.0° |
| C22 | C17 | C16 | H31 | 1.5° | 0.0° |
| C17 | C22 | H38 | H37 | 120.0° | 120.0° |
| C17 | C22 | H38 | H36 | 120.0° | 120.0° |
| C17 | C22 | H37 | H36 | 120.0° | 120.0° |
| C14 | C8 | S4 | O9 | 17.1° | 156.5° |
| C14 | C8 | S4 | C13 | 176.5° | 180.0° |
| C14 | C8 | C13 | C16 | 0.9° | 0.3° |
| C14 | C8 | S4 | O10 | 112.1° | 23.5° |
| C14 | C8 | S4 | C1 | 136.2° | 90.0° |
| C14 | C8 | C13 | H28 | 179.1° | 180.0° |
| C8 | C14 | C15 | H30 | 179.6° | 180.0° |
| C17 | C16 | C13 | C8 | 0.0° | 0.3° |
| C17 | C16 | C13 | H31 | 180.0° | 180.0° |
| C17 | C16 | C13 | H28 | 180.0° | 180.0° |
| C16 | C17 | C15 | H30 | 179.5° | 180.0° |
| C16 | C17 | C22 | H38 | 90.4° | 90.0° |
| C16 | C17 | C22 | H37 | 29.7° | 30.0° |
| C16 | C17 | C22 | H36 | 149.6° | 150.1° |
| O9 | S4 | C8 | O10 | 129.2° | 132.9° |
| O9 | S4 | C8 | C1 | 119.1° | 113.5° |
| O9 | S4 | C8 | C13 | 166.3° | 23.5° |
| O9 | S4 | O10 | C1 | 126.7° | 123.0° |
| O9 | S4 | C1 | N5 | 29.7° | 156.2° |
| O9 | S4 | C1 | C2 | 150.9° | 23.5° |
| S4 | C8 | C13 | C16 | 175.7° | 179.7° |
| C8 | S4 | O10 | C1 | 110.3° | 114.1° |
| C8 | S4 | C1 | N5 | 87.3° | 90.3° |
| C8 | S4 | C1 | C2 | 92.1° | 90.0° |
| S4 | C8 | C13 | H28 | 4.3° | 0.0° |
| S4 | C8 | C14 | H29 | 4.6° | 0.0° |
| C8 | C13 | C16 | H28 | 180.0° | 179.7° |
| C13 | C8 | S4 | O10 | 64.4° | 156.4° |
| C13 | C8 | S4 | C1 | 47.2° | 90.0° |
| C13 | C8 | C14 | H29 | 178.8° | 180.0° |
| C8 | C13 | C16 | H31 | 180.0° | 179.8° |
| O10 | S4 | C1 | N5 | 160.6° | 23.2° |
| O10 | S4 | C1 | C2 | 20.0° | 156.5° |
| S4 | C1 | N5 | C2 | 179.5° | 179.7° |
| S4 | C1 | N5 | N6 | 179.1° | 179.8° |
| S4 | C1 | C2 | N3 | 178.8° | 179.7° |
| S4 | C1 | C2 | N11 | 1.4° | 0.2° |
| C1 | N5 | N6 | N3 | 0.0° | 0.0° |
| N5 | C1 | C2 | N3 | 0.7° | 0.0° |
| N5 | C1 | C2 | N11 | 179.2° | 179.9° |
| N6 | N5 | C1 | C2 | 0.4° | 0.0° |
| N5 | N6 | N3 | C2 | 0.5° | 0.0° |
| N5 | N6 | N3 | C7 | 176.3° | 179.9° |
| C1 | C2 | N3 | N6 | 0.7° | 0.0° |
| C1 | C2 | N3 | N11 | 179.9° | 179.9° |
| C1 | C2 | N3 | C7 | 175.8° | 179.9° |
| C1 | C2 | N11 | H27 | 180.0° | 6.3° |
| C1 | C2 | N11 | H26 | 60.0° | 173.8° |
| N6 | N3 | C2 | C7 | 176.5° | 179.9° |
| N6 | N3 | C2 | N11 | 179.2° | 180.0° |
| N6 | N3 | C7 | C12 | 89.2° | 47.6° |
| N6 | N3 | C7 | C18 | 89.8° | 132.6° |
| C24 | C21 | O19 | H35 | 118.5° | 120.0° |
| C24 | C21 | O19 | H34 | 118.5° | 120.0° |
| C24 | C21 | O19 | C12 | 167.2° | 180.0° |
| C24 | C21 | H35 | H34 | 124.2° | 120.0° |
| C21 | C24 | H40 | H41 | 120.0° | 120.0° |
| C21 | C24 | H40 | H42 | 120.0° | 120.0° |
| C21 | C24 | H41 | H42 | 120.0° | 120.0° |
| C2 | N3 | C7 | C12 | 86.9° | 132.5° |
| C2 | N3 | C7 | C18 | 94.1° | 47.3° |
| N3 | C2 | N11 | H27 | 0.2° | 173.8° |
| N3 | C2 | N11 | H26 | 119.8° | 6.1° |
| N11 | C2 | N3 | C7 | 4.3° | 0.0° |
| C2 | N11 | H27 | H26 | 120.0° | 180.0° |
| N3 | C7 | C12 | O19 | 1.5° | 0.2° |
| N3 | C7 | C12 | C18 | 179.0° | 179.9° |
| N3 | C7 | C12 | C20 | 178.8° | 179.9° |
| N3 | C7 | C18 | C23 | 179.0° | 180.0° |
| N3 | C7 | C18 | H32 | 1.1° | 0.2° |
| C21 | O19 | C12 | C7 | 178.1° | 179.8° |
| C21 | O19 | C12 | C20 | 2.1° | 0.0° |
| O19 | C21 | H35 | H34 | 124.2° | 120.0° |
| O19 | C21 | C24 | H40 | 180.0° | 180.0° |
| O19 | C21 | C24 | H41 | 60.0° | 60.0° |
| O19 | C21 | C24 | H42 | 60.0° | 60.0° |
| O19 | C12 | C7 | C20 | 179.8° | 179.8° |
| O19 | C12 | C7 | C18 | 179.5° | 179.7° |
| O19 | C12 | C20 | C25 | 179.4° | 179.7° |
| O19 | C12 | C20 | H33 | 0.6° | 0.4° |
| C12 | O19 | C21 | H35 | 48.7° | 60.0° |
| C12 | O19 | C21 | H34 | 74.2° | 60.0° |
| C12 | C7 | C18 | C23 | 0.0° | 0.1° |
| C7 | C12 | C20 | C25 | 0.3° | 0.0° |
| C12 | C7 | C18 | H32 | 180.0° | 179.9° |
| C7 | C12 | C20 | H33 | 179.7° | 179.9° |
| C18 | C7 | C12 | C20 | 0.2° | 0.1° |
| C7 | C18 | C23 | H32 | 180.0° | 179.8° |
| C7 | C18 | C23 | C25 | 0.1° | 0.1° |
| C7 | C18 | C23 | H39 | 179.9° | 180.0° |
| C12 | C20 | C25 | H33 | 180.0° | 179.9° |
| C12 | C20 | C25 | C23 | 0.2° | 0.0° |
| C12 | C20 | C25 | H43 | 179.8° | 180.0° |
| C18 | C23 | C25 | C20 | 0.0° | 0.0° |
| C18 | C23 | C25 | H39 | 180.0° | 179.9° |
| C18 | C23 | C25 | H43 | 180.0° | 180.0° |
| C20 | C25 | C23 | H43 | 180.0° | 180.0° |
| C20 | C25 | C23 | H39 | 179.9° | 180.0° |
| C25 | C23 | C18 | H32 | 179.9° | 179.9° |
| C23 | C25 | C20 | H33 | 179.8° | 179.9° |
| H28 | C13 | C16 | H31 | 0.0° | 0.0° |
| H29 | C14 | C15 | H30 | 0.5° | 0.0° |
| H32 | C18 | C23 | H39 | 0.1° | 0.1° |
| H33 | C20 | C25 | H43 | 0.2° | 0.0° |
| H35 | C21 | C24 | H40 | 61.5° | 60.0° |
| H35 | C21 | C24 | H41 | 58.5° | 60.0° |
| H35 | C21 | C24 | H42 | 178.5° | 180.0° |
| H34 | C21 | C24 | H40 | 61.5° | 60.0° |
| H34 | C21 | C24 | H41 | 178.5° | 180.0° |
| H34 | C21 | C24 | H42 | 58.5° | 60.0° |
| H38 | C22 | H37 | H36 | 120.0° | 120.0° |
| H39 | C23 | C25 | H43 | 0.1° | 0.1° |
| H40 | C24 | H41 | H42 | 120.0° | 120.0° |
