VJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.55Å | |
| C2 | N3 | sing | 1.47Å | 1.44Å | |
| N3 | C4 | sing | 1.47Å | 1.50Å | |
| C1 | C5 | sing | 1.55Å | 1.50Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C2 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | O7 | sing | 1.34Å | 1.31Å | |
| C6 | O8 | doub | 1.21Å | 1.23Å | |
| N3 | C9 | sing | 1.35Å | 1.38Å | |
| C9 | O10 | doub | 1.22Å | 1.25Å | |
| C9 | N11 | sing | 1.35Å | 1.37Å | |
| N11 | C12 | sing | 1.40Å | 1.39Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.49Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H29 | sing | 1.09Å | 1.10Å | |
| C5 | H30 | sing | 1.09Å | 1.10Å | |
| O7 | H31 | sing | 0.97Å | 0.95Å | |
| N11 | H32 | sing | 0.97Å | 1.00Å | |
| C13 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| C19 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H38 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 103.7° | 107.3° |
| C2 | C1 | C5 | 104.6° | 102.9° |
| C1 | C2 | C6 | 113.0° | 109.9° |
| C2 | C1 | H24 | 110.7° | 110.7° |
| C2 | C1 | H25 | 110.7° | 110.7° |
| C1 | C2 | H26 | 108.9° | 109.9° |
| C2 | N3 | C4 | 109.4° | 108.7° |
| N3 | C2 | C6 | 111.3° | 109.9° |
| C2 | N3 | C9 | 123.5° | 125.7° |
| N3 | C2 | H26 | 110.4° | 109.9° |
| N3 | C4 | C5 | 105.8° | 104.9° |
| C4 | N3 | C9 | 123.9° | 125.6° |
| N3 | C4 | H28 | 110.4° | 110.3° |
| N3 | C4 | H27 | 110.4° | 110.4° |
| C1 | C5 | C4 | 100.8° | 101.6° |
| C5 | C1 | H24 | 110.7° | 110.7° |
| C5 | C1 | H25 | 110.6° | 110.7° |
| C1 | C5 | H29 | 111.6° | 110.9° |
| C1 | C5 | H30 | 111.6° | 111.0° |
| C5 | C4 | H28 | 110.4° | 110.4° |
| C5 | C4 | H27 | 110.4° | 110.4° |
| C4 | C5 | H29 | 111.6° | 111.0° |
| C4 | C5 | H30 | 111.6° | 111.0° |
| C2 | C6 | O7 | 115.1° | 120.0° |
| C2 | C6 | O8 | 122.1° | 120.0° |
| C6 | C2 | H26 | 109.4° | 110.0° |
| O7 | C6 | O8 | 122.7° | 120.0° |
| C6 | O7 | H31 | 109.5° | 117.0° |
| N3 | C9 | O10 | 121.5° | 120.0° |
| N3 | C9 | N11 | 116.0° | 120.1° |
| O10 | C9 | N11 | 122.4° | 120.0° |
| C9 | N11 | C12 | 123.7° | 120.0° |
| C9 | N11 | H32 | 118.2° | 119.9° |
| N11 | C12 | C13 | 118.6° | 120.1° |
| N11 | C12 | C17 | 119.8° | 120.1° |
| C12 | N11 | H32 | 118.1° | 120.1° |
| C12 | C13 | C14 | 117.8° | 120.0° |
| C13 | C12 | C17 | 121.2° | 119.7° |
| C12 | C13 | H33 | 121.1° | 120.0° |
| C13 | C14 | C15 | 123.1° | 120.3° |
| C14 | C13 | H33 | 121.1° | 120.0° |
| C13 | C14 | H34 | 118.5° | 119.9° |
| C14 | C15 | C16 | 118.9° | 120.3° |
| C15 | C14 | H34 | 118.5° | 119.8° |
| C14 | C15 | H35 | 120.5° | 119.9° |
| C15 | C16 | C17 | 120.2° | 119.9° |
| C16 | C15 | H35 | 120.5° | 119.8° |
| C15 | C16 | H36 | 119.9° | 120.0° |
| C12 | C17 | C16 | 118.7° | 119.7° |
| C12 | C17 | C18 | 122.2° | 120.1° |
| C16 | C17 | C18 | 119.2° | 120.1° |
| C17 | C16 | H36 | 119.9° | 120.1° |
| C17 | C18 | C19 | 121.0° | 120.1° |
| C17 | C18 | C23 | 119.8° | 120.2° |
| C18 | C19 | C20 | 120.6° | 119.9° |
| C19 | C18 | C23 | 119.2° | 119.8° |
| C18 | C19 | H37 | 119.7° | 120.1° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C20 | C19 | H37 | 119.7° | 120.0° |
| C19 | C20 | H38 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.5° | 120.2° |
| C21 | C20 | H38 | 120.1° | 119.9° |
| C20 | C21 | H39 | 119.8° | 119.9° |
| C21 | C22 | C23 | 119.2° | 120.1° |
| C22 | C21 | H39 | 119.8° | 119.9° |
| C21 | C22 | H40 | 120.4° | 119.9° |
| C18 | C23 | C22 | 120.4° | 119.9° |
| C18 | C23 | H41 | 119.8° | 120.0° |
| C23 | C22 | H40 | 120.4° | 120.0° |
| C22 | C23 | H41 | 119.8° | 120.0° |
| H24 | C1 | H25 | 109.4° | 110.8° |
| H28 | C4 | H27 | 109.5° | 110.4° |
| H29 | C5 | H30 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C6 | 121.8° | 119.5° |
| C1 | C2 | N3 | H26 | 116.6° | 119.4° |
| C1 | C2 | N3 | C4 | 12.4° | 1.1° |
| C2 | C1 | C5 | H24 | 119.3° | 118.4° |
| C2 | C1 | C5 | H25 | 119.2° | 118.3° |
| C2 | C1 | C5 | C4 | 39.3° | 35.5° |
| C1 | C2 | C6 | H26 | 121.5° | 121.1° |
| C1 | C2 | C6 | O7 | 28.6° | 79.9° |
| C1 | C2 | C6 | O8 | 155.9° | 100.0° |
| C1 | C2 | N3 | C9 | 148.2° | 178.9° |
| C2 | C1 | H24 | H25 | 122.3° | 123.2° |
| C2 | C1 | C5 | H29 | 157.9° | 82.6° |
| C2 | C1 | C5 | H30 | 79.2° | 153.6° |
| C2 | N3 | C4 | C9 | 160.5° | 180.0° |
| N3 | C2 | C1 | C5 | 33.0° | 22.1° |
| C2 | N3 | C4 | C5 | 12.1° | 24.1° |
| N3 | C2 | C6 | H26 | 122.2° | 121.0° |
| N3 | C2 | C6 | O7 | 144.8° | 162.2° |
| N3 | C2 | C6 | O8 | 39.6° | 17.9° |
| C2 | N3 | C9 | O10 | 157.3° | 0.0° |
| C2 | N3 | C9 | N11 | 26.2° | 180.0° |
| N3 | C2 | C1 | H24 | 86.3° | 140.5° |
| N3 | C2 | C1 | H25 | 152.2° | 96.2° |
| C2 | N3 | C4 | H28 | 131.5° | 94.7° |
| C2 | N3 | C4 | H27 | 107.3° | 143.0° |
| N3 | C4 | C5 | C1 | 31.8° | 37.0° |
| N3 | C4 | C5 | H28 | 119.4° | 118.8° |
| N3 | C4 | C5 | H27 | 119.4° | 118.9° |
| C4 | N3 | C2 | C6 | 109.4° | 118.4° |
| C4 | N3 | C9 | O10 | 0.6° | 180.0° |
| C4 | N3 | C9 | N11 | 176.0° | 0.0° |
| C4 | N3 | C2 | H26 | 129.0° | 120.5° |
| N3 | C4 | H28 | H27 | 121.7° | 122.3° |
| N3 | C4 | C5 | H29 | 150.3° | 81.0° |
| N3 | C4 | C5 | H30 | 86.8° | 155.1° |
| C1 | C5 | C4 | H29 | 118.6° | 118.0° |
| C1 | C5 | C4 | H30 | 118.6° | 118.1° |
| C5 | C1 | C2 | C6 | 87.6° | 141.6° |
| C5 | C1 | H24 | H25 | 122.2° | 123.2° |
| C5 | C1 | C2 | H26 | 150.6° | 97.3° |
| C1 | C5 | C4 | H28 | 151.2° | 81.8° |
| C1 | C5 | C4 | H27 | 87.6° | 155.9° |
| C1 | C5 | H29 | H30 | 124.0° | 123.8° |
| C5 | C4 | N3 | C9 | 172.6° | 155.9° |
| C4 | C5 | C1 | H24 | 79.9° | 153.8° |
| C4 | C5 | C1 | H25 | 158.6° | 82.8° |
| C5 | C4 | H28 | H27 | 121.7° | 122.3° |
| C4 | C5 | H29 | H30 | 124.1° | 124.0° |
| C2 | C6 | O7 | O8 | 175.5° | 179.9° |
| C6 | C2 | N3 | C9 | 90.0° | 61.6° |
| C6 | C2 | C1 | H24 | 153.1° | 100.0° |
| C6 | C2 | C1 | H25 | 31.6° | 23.3° |
| C2 | C6 | O7 | H31 | 175.5° | 180.0° |
| O7 | C6 | C2 | H26 | 92.9° | 41.2° |
| O8 | C6 | C2 | H26 | 82.6° | 138.9° |
| O8 | C6 | O7 | H31 | 0.0° | 0.1° |
| N3 | C9 | O10 | N11 | 176.3° | 180.0° |
| N3 | C9 | N11 | C12 | 167.7° | 174.4° |
| C9 | N3 | C2 | H26 | 31.6° | 59.5° |
| C9 | N3 | C4 | H28 | 68.0° | 85.3° |
| C9 | N3 | C4 | H27 | 53.2° | 37.0° |
| N3 | C9 | N11 | H32 | 12.3° | 5.6° |
| O10 | C9 | N11 | C12 | 15.8° | 5.6° |
| O10 | C9 | N11 | H32 | 164.2° | 174.4° |
| C9 | N11 | C12 | H32 | 180.0° | 180.0° |
| C9 | N11 | C12 | C13 | 57.2° | 24.9° |
| C9 | N11 | C12 | C17 | 130.1° | 154.9° |
| N11 | C12 | C13 | C17 | 172.6° | 179.8° |
| N11 | C12 | C13 | C14 | 175.1° | 180.0° |
| N11 | C12 | C17 | C16 | 173.9° | 179.7° |
| N11 | C12 | C17 | C18 | 7.2° | 0.0° |
| N11 | C12 | C13 | H33 | 4.9° | 0.1° |
| C12 | C13 | C14 | H33 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 3.8° | 0.1° |
| C13 | C12 | C17 | C16 | 1.4° | 0.6° |
| C13 | C12 | C17 | C18 | 179.7° | 179.7° |
| C13 | C12 | N11 | H32 | 122.8° | 155.1° |
| C12 | C13 | C14 | H34 | 176.2° | 180.0° |
| C13 | C14 | C15 | H34 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 3.9° | 0.0° |
| C14 | C13 | C12 | C17 | 2.5° | 0.2° |
| C13 | C14 | C15 | H35 | 176.1° | 179.9° |
| C14 | C15 | C16 | H35 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 2.6° | 0.3° |
| C15 | C14 | C13 | H33 | 176.2° | 180.0° |
| C14 | C15 | C16 | H36 | 177.4° | 180.0° |
| C15 | C16 | C17 | C12 | 1.4° | 0.6° |
| C15 | C16 | C17 | H36 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 179.6° | 179.7° |
| C16 | C15 | C14 | H34 | 176.1° | 180.0° |
| C12 | C17 | C16 | C18 | 178.9° | 179.7° |
| C12 | C17 | C18 | C19 | 124.3° | 130.0° |
| C12 | C17 | C18 | C23 | 55.7° | 50.2° |
| C17 | C12 | N11 | H32 | 49.9° | 25.1° |
| C17 | C12 | C13 | H33 | 177.5° | 179.7° |
| C12 | C17 | C16 | H36 | 178.6° | 179.7° |
| C16 | C17 | C18 | C19 | 56.8° | 49.7° |
| C16 | C17 | C18 | C23 | 123.2° | 130.1° |
| C17 | C16 | C15 | H35 | 177.4° | 179.7° |
| C17 | C18 | C19 | C23 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 177.5° | 180.0° |
| C17 | C18 | C23 | C22 | 175.6° | 179.7° |
| C18 | C17 | C16 | H36 | 0.4° | 0.0° |
| C17 | C18 | C19 | H37 | 2.5° | 0.1° |
| C17 | C18 | C23 | H41 | 4.4° | 0.0° |
| C18 | C19 | C20 | H37 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | C23 | C22 | 4.4° | 0.5° |
| C18 | C19 | C20 | H38 | 179.8° | 180.0° |
| C19 | C18 | C23 | H41 | 175.7° | 179.7° |
| C19 | C20 | C21 | H38 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C18 | C23 | 2.5° | 0.3° |
| C19 | C20 | C21 | H39 | 180.0° | 180.0° |
| C20 | C21 | C22 | H39 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.8° | 0.3° |
| C21 | C20 | C19 | H37 | 179.7° | 179.9° |
| C20 | C21 | C22 | H40 | 178.2° | 180.0° |
| C21 | C22 | C23 | C18 | 4.1° | 0.6° |
| C21 | C22 | C23 | H40 | 180.0° | 179.7° |
| C22 | C21 | C20 | H38 | 179.9° | 180.0° |
| C21 | C22 | C23 | H41 | 176.0° | 179.7° |
| C18 | C23 | C22 | H41 | 180.0° | 179.7° |
| C23 | C18 | C19 | H37 | 177.5° | 179.8° |
| C18 | C23 | C22 | H40 | 175.9° | 179.8° |
| C23 | C22 | C21 | H39 | 178.2° | 179.7° |
| H24 | C1 | C2 | H26 | 31.3° | 21.1° |
| H24 | C1 | C5 | H29 | 38.7° | 35.8° |
| H24 | C1 | C5 | H30 | 161.5° | 88.0° |
| H25 | C1 | C2 | H26 | 90.2° | 144.4° |
| H25 | C1 | C5 | H29 | 82.8° | 159.1° |
| H25 | C1 | C5 | H30 | 40.0° | 35.3° |
| H28 | C4 | C5 | H29 | 90.3° | 160.2° |
| H28 | C4 | C5 | H30 | 32.6° | 36.3° |
| H27 | C4 | C5 | H29 | 30.9° | 37.8° |
| H27 | C4 | C5 | H30 | 153.8° | 86.0° |
| H33 | C13 | C14 | H34 | 3.8° | 0.0° |
| H34 | C14 | C15 | H35 | 3.9° | 0.0° |
| H35 | C15 | C16 | H36 | 2.6° | 0.1° |
| H37 | C19 | C20 | H38 | 0.3° | 0.1° |
| H38 | C20 | C21 | H39 | 0.0° | 0.0° |
| H39 | C21 | C22 | H40 | 1.8° | 0.0° |
| H40 | C22 | C23 | H41 | 4.0° | 0.0° |
