VUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C15 | C12 | sing | 1.53Å | 1.51Å | |
| C15 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | N3 | sing | 1.47Å | 1.45Å | |
| C13 | N3 | sing | 1.47Å | 1.46Å | |
| C3 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C9 | sing | 1.39Å | 1.41Å | |
| C5 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C17 | sing | 1.51Å | 1.50Å | |
| C8 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C18 | N4 | sing | 1.46Å | 1.44Å | |
| C10 | N4 | sing | 1.38Å | 1.40Å | |
| C10 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C7 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C12 | 107.6° | 109.5° |
| C16 | C15 | C11 | 109.9° | 109.5° |
| C16 | C15 | H7 | 109.7° | 109.6° |
| C15 | C16 | H19 | 109.5° | 109.4° |
| C15 | C16 | H20 | 109.5° | 109.5° |
| C15 | C16 | H21 | 109.5° | 109.5° |
| C12 | C15 | C11 | 111.0° | 109.1° |
| C15 | C12 | C14 | 107.6° | 109.3° |
| C12 | C15 | H7 | 109.4° | 109.6° |
| C15 | C12 | H15 | 109.9° | 109.5° |
| C15 | C12 | H16 | 109.9° | 109.5° |
| C15 | C11 | C13 | 112.4° | 109.2° |
| C11 | C15 | H7 | 109.3° | 109.5° |
| C15 | C11 | H13 | 108.7° | 109.5° |
| C15 | C11 | H14 | 108.7° | 109.5° |
| C12 | C14 | N3 | 106.2° | 109.5° |
| C14 | C12 | H15 | 109.9° | 109.5° |
| C14 | C12 | H16 | 109.9° | 109.5° |
| C12 | C14 | H17 | 110.3° | 109.5° |
| C12 | C14 | H18 | 110.3° | 109.4° |
| C11 | C13 | N3 | 108.2° | 109.5° |
| C11 | C13 | H5 | 109.8° | 109.5° |
| C11 | C13 | H6 | 109.8° | 109.4° |
| C13 | C11 | H13 | 108.7° | 109.5° |
| C13 | C11 | H14 | 108.7° | 109.5° |
| C14 | N3 | C13 | 115.2° | 111.2° |
| C14 | N3 | C9 | 120.0° | 111.0° |
| N3 | C14 | H17 | 110.3° | 109.5° |
| N3 | C14 | H18 | 110.3° | 109.5° |
| C13 | N3 | C9 | 124.8° | 111.0° |
| N3 | C13 | H5 | 109.8° | 109.5° |
| N3 | C13 | H6 | 109.8° | 109.4° |
| C5 | C3 | C1 | 119.3° | 120.0° |
| C3 | C5 | C8 | 121.7° | 120.0° |
| C3 | C5 | H2 | 119.2° | 120.0° |
| C5 | C3 | H12 | 120.4° | 120.0° |
| C3 | C1 | C2 | 119.5° | 120.0° |
| C3 | C1 | H10 | 120.2° | 120.0° |
| C1 | C3 | H12 | 120.4° | 120.0° |
| N3 | C9 | N2 | 117.9° | 120.5° |
| N3 | C9 | C6 | 118.3° | 120.5° |
| C5 | C8 | C17 | 121.1° | 120.0° |
| C5 | C8 | C4 | 118.8° | 120.0° |
| C8 | C5 | H2 | 119.2° | 120.0° |
| C1 | C2 | C4 | 120.6° | 120.0° |
| C2 | C1 | H10 | 120.3° | 119.9° |
| C1 | C2 | H11 | 119.7° | 120.1° |
| N2 | C9 | C6 | 123.7° | 119.0° |
| C9 | N2 | C10 | 117.0° | 120.6° |
| C9 | C6 | C7 | 115.1° | 118.5° |
| C9 | C6 | H3 | 122.5° | 120.8° |
| N2 | C10 | N4 | 122.1° | 119.2° |
| N2 | C10 | N1 | 122.9° | 121.6° |
| C17 | C8 | C4 | 120.1° | 120.0° |
| C8 | C17 | C18 | 109.7° | 109.4° |
| C8 | C17 | H8 | 109.4° | 109.5° |
| C8 | C17 | H9 | 109.4° | 109.5° |
| C8 | C4 | C2 | 120.1° | 120.0° |
| C8 | C4 | H1 | 120.0° | 120.0° |
| C2 | C4 | H1 | 120.0° | 120.0° |
| C4 | C2 | H11 | 119.7° | 120.0° |
| C6 | C7 | N1 | 122.5° | 119.3° |
| C7 | C6 | H3 | 122.4° | 120.8° |
| C6 | C7 | H4 | 118.8° | 120.3° |
| C17 | C18 | N4 | 106.2° | 109.5° |
| C18 | C17 | H8 | 109.4° | 109.5° |
| C18 | C17 | H9 | 109.4° | 109.5° |
| C17 | C18 | H22 | 110.3° | 109.5° |
| C17 | C18 | H23 | 110.3° | 109.5° |
| C18 | N4 | C10 | 115.7° | 120.0° |
| N4 | C18 | H22 | 110.3° | 109.5° |
| N4 | C18 | H23 | 110.3° | 109.4° |
| C18 | N4 | H24 | 107.9° | 120.0° |
| N4 | C10 | N1 | 115.0° | 119.1° |
| C10 | N4 | H24 | 107.9° | 120.0° |
| C10 | N1 | C7 | 118.8° | 120.9° |
| N1 | C7 | H4 | 118.7° | 120.3° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.4° | 109.5° |
| H19 | C16 | H21 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C12 | C11 | 120.2° | 119.9° |
| C16 | C15 | C12 | H7 | 119.1° | 120.2° |
| C16 | C15 | C11 | H7 | 120.4° | 120.2° |
| C16 | C15 | C12 | C14 | 179.4° | 177.5° |
| C16 | C15 | C11 | C13 | 172.2° | 177.6° |
| C16 | C15 | C11 | H13 | 51.8° | 62.5° |
| C16 | C15 | C11 | H14 | 67.3° | 57.6° |
| C16 | C15 | C12 | H15 | 60.9° | 62.5° |
| C16 | C15 | C12 | H16 | 59.7° | 57.6° |
| C15 | C16 | H19 | H20 | 120.0° | 120.0° |
| C15 | C16 | H19 | H21 | 120.0° | 120.0° |
| C15 | C16 | H20 | H21 | 120.0° | 120.0° |
| C12 | C15 | C11 | H7 | 120.8° | 119.9° |
| C15 | C12 | C14 | H15 | 119.7° | 120.0° |
| C15 | C12 | C14 | H16 | 119.7° | 120.0° |
| C12 | C15 | C11 | C13 | 53.3° | 57.7° |
| C15 | C12 | C14 | N3 | 62.8° | 59.2° |
| C12 | C15 | C11 | H13 | 67.1° | 177.6° |
| C12 | C15 | C11 | H14 | 173.8° | 62.3° |
| C15 | C12 | H15 | H16 | 120.8° | 120.1° |
| C15 | C12 | C14 | H17 | 56.6° | 179.2° |
| C15 | C12 | C14 | H18 | 177.7° | 60.8° |
| C12 | C15 | C16 | H19 | 180.0° | 60.0° |
| C12 | C15 | C16 | H20 | 60.0° | 180.0° |
| C12 | C15 | C16 | H21 | 60.0° | 60.0° |
| C11 | C15 | C12 | C14 | 59.2° | 57.7° |
| C15 | C11 | C13 | H13 | 120.4° | 119.9° |
| C15 | C11 | C13 | H14 | 120.4° | 120.0° |
| C15 | C11 | C13 | N3 | 49.5° | 59.2° |
| C15 | C11 | C13 | H5 | 169.3° | 60.8° |
| C15 | C11 | C13 | H6 | 70.3° | 179.2° |
| C15 | C11 | H13 | H14 | 118.6° | 120.1° |
| C11 | C15 | C12 | H15 | 178.9° | 177.6° |
| C11 | C15 | C12 | H16 | 60.6° | 62.3° |
| C11 | C15 | C16 | H19 | 59.1° | 179.7° |
| C11 | C15 | C16 | H20 | 60.9° | 60.3° |
| C11 | C15 | C16 | H21 | 179.1° | 59.6° |
| C12 | C14 | N3 | H17 | 119.5° | 120.1° |
| C12 | C14 | N3 | H18 | 119.5° | 120.0° |
| C12 | C14 | N3 | C13 | 65.4° | 61.7° |
| C12 | C14 | N3 | C9 | 114.0° | 174.2° |
| C14 | C12 | C15 | H7 | 61.5° | 62.2° |
| C14 | C12 | H15 | H16 | 120.9° | 120.0° |
| C12 | C14 | H17 | H18 | 121.5° | 120.0° |
| C11 | C13 | N3 | C14 | 58.0° | 61.8° |
| C11 | C13 | N3 | H5 | 119.8° | 120.1° |
| C11 | C13 | N3 | H6 | 119.8° | 119.9° |
| C11 | C13 | N3 | C9 | 121.4° | 174.1° |
| C11 | C13 | H5 | H6 | 120.6° | 119.9° |
| C13 | C11 | C15 | H7 | 67.4° | 62.3° |
| C13 | C11 | H13 | H14 | 118.7° | 120.1° |
| C14 | N3 | C13 | C9 | 179.4° | 124.1° |
| C14 | N3 | C9 | N2 | 0.9° | 124.2° |
| C14 | N3 | C9 | C6 | 179.6° | 55.8° |
| C14 | N3 | C13 | H5 | 177.8° | 58.3° |
| C14 | N3 | C13 | H6 | 61.8° | 178.3° |
| N3 | C14 | C12 | H15 | 177.5° | 179.1° |
| N3 | C14 | C12 | H16 | 56.9° | 60.8° |
| N3 | C14 | H17 | H18 | 121.5° | 120.0° |
| C13 | N3 | C9 | N2 | 179.7° | 0.0° |
| C13 | N3 | C9 | C6 | 0.2° | 180.0° |
| N3 | C13 | H5 | H6 | 120.6° | 120.0° |
| N3 | C13 | C11 | H13 | 70.9° | 179.1° |
| N3 | C13 | C11 | H14 | 170.0° | 60.7° |
| C13 | N3 | C14 | H17 | 54.0° | 178.2° |
| C13 | N3 | C14 | H18 | 175.1° | 58.3° |
| C5 | C3 | C1 | H12 | 180.0° | 179.7° |
| C3 | C5 | C8 | H2 | 180.0° | 180.0° |
| C5 | C3 | C1 | C2 | 0.0° | 0.3° |
| C3 | C5 | C8 | C17 | 178.7° | 180.0° |
| C3 | C5 | C8 | C4 | 0.3° | 0.0° |
| C5 | C3 | C1 | H10 | 180.0° | 179.8° |
| C1 | C3 | C5 | C8 | 0.2° | 0.3° |
| C3 | C1 | C2 | H10 | 180.0° | 179.9° |
| C3 | C1 | C2 | C4 | 0.3° | 0.0° |
| C1 | C3 | C5 | H2 | 179.7° | 179.7° |
| C3 | C1 | C2 | H11 | 179.7° | 180.0° |
| N3 | C9 | N2 | C6 | 179.4° | 180.0° |
| N3 | C9 | N2 | C10 | 178.8° | 180.0° |
| N3 | C9 | C6 | C7 | 180.0° | 180.0° |
| N3 | C9 | C6 | H3 | 0.0° | 0.0° |
| C9 | N3 | C13 | H5 | 1.6° | 65.8° |
| C9 | N3 | C13 | H6 | 118.8° | 54.2° |
| C9 | N3 | C14 | H17 | 126.5° | 54.1° |
| C9 | N3 | C14 | H18 | 5.5° | 65.8° |
| C5 | C8 | C17 | C4 | 179.0° | 180.0° |
| C5 | C8 | C4 | C2 | 0.1° | 0.3° |
| C5 | C8 | C17 | C18 | 84.7° | 90.0° |
| C5 | C8 | C4 | H1 | 180.0° | 180.0° |
| C5 | C8 | C17 | H8 | 155.2° | 150.0° |
| C5 | C8 | C17 | H9 | 35.3° | 30.0° |
| C8 | C5 | C3 | H12 | 179.8° | 180.0° |
| C1 | C2 | C4 | C8 | 0.2° | 0.3° |
| C1 | C2 | C4 | H11 | 180.0° | 180.0° |
| C1 | C2 | C4 | H1 | 179.8° | 180.0° |
| C2 | C1 | C3 | H12 | 180.0° | 180.0° |
| N2 | C9 | C6 | C7 | 0.6° | 0.0° |
| C9 | N2 | C10 | N4 | 178.0° | 180.0° |
| C9 | N2 | C10 | N1 | 1.7° | 0.0° |
| N2 | C9 | C6 | H3 | 179.4° | 180.0° |
| C6 | C9 | N2 | C10 | 0.6° | 0.0° |
| C9 | C6 | C7 | H3 | 180.0° | 180.0° |
| C9 | C6 | C7 | N1 | 0.9° | 0.0° |
| C9 | C6 | C7 | H4 | 179.1° | 180.0° |
| N2 | C10 | N4 | C18 | 5.4° | 180.0° |
| N2 | C10 | N4 | N1 | 179.7° | 180.0° |
| N2 | C10 | N1 | C7 | 1.4° | 0.0° |
| N2 | C10 | N4 | H24 | 126.3° | 0.0° |
| C17 | C8 | C4 | C2 | 178.9° | 179.7° |
| C8 | C17 | C18 | H8 | 120.0° | 120.0° |
| C8 | C17 | C18 | H9 | 120.0° | 120.0° |
| C8 | C17 | C18 | N4 | 73.4° | 180.0° |
| C17 | C8 | C4 | H1 | 1.0° | 0.0° |
| C17 | C8 | C5 | H2 | 1.3° | 0.0° |
| C8 | C17 | H8 | H9 | 119.9° | 120.0° |
| C8 | C17 | C18 | H22 | 167.1° | 60.0° |
| C8 | C17 | C18 | H23 | 46.1° | 60.0° |
| C8 | C4 | C2 | H1 | 180.0° | 179.7° |
| C4 | C8 | C17 | C18 | 94.2° | 90.0° |
| C4 | C8 | C5 | H2 | 179.7° | 180.0° |
| C4 | C8 | C17 | H8 | 25.8° | 30.0° |
| C4 | C8 | C17 | H9 | 145.7° | 150.0° |
| C8 | C4 | C2 | H11 | 179.8° | 179.7° |
| C4 | C2 | C1 | H10 | 179.7° | 179.9° |
| C6 | C7 | N1 | C10 | 0.0° | 0.0° |
| C6 | C7 | N1 | H4 | 180.0° | 180.0° |
| C17 | C18 | N4 | H22 | 119.5° | 120.0° |
| C17 | C18 | N4 | H23 | 119.5° | 120.0° |
| C17 | C18 | N4 | C10 | 99.5° | 180.0° |
| C18 | C17 | H8 | H9 | 119.9° | 120.0° |
| C17 | C18 | H22 | H23 | 121.5° | 120.0° |
| C17 | C18 | N4 | H24 | 21.4° | 0.0° |
| C18 | N4 | C10 | H24 | 120.9° | 180.0° |
| C18 | N4 | C10 | N1 | 174.3° | 0.0° |
| N4 | C18 | C17 | H8 | 46.6° | 60.0° |
| N4 | C18 | C17 | H9 | 166.6° | 60.0° |
| N4 | C18 | H22 | H23 | 121.5° | 120.0° |
| N4 | C10 | N1 | C7 | 178.3° | 180.0° |
| C10 | N4 | C18 | H22 | 141.0° | 60.0° |
| C10 | N4 | C18 | H23 | 20.0° | 60.0° |
| C10 | N1 | C7 | H4 | 180.0° | 180.0° |
| N1 | C10 | N4 | H24 | 53.4° | 180.0° |
| N1 | C7 | C6 | H3 | 179.1° | 180.0° |
| H1 | C4 | C2 | H11 | 0.2° | 0.1° |
| H2 | C5 | C3 | H12 | 0.3° | 0.0° |
| H3 | C6 | C7 | H4 | 0.9° | 0.1° |
| H5 | C13 | C11 | H13 | 48.9° | 59.1° |
| H5 | C13 | C11 | H14 | 70.2° | 179.2° |
| H6 | C13 | C11 | H13 | 169.3° | 60.9° |
| H6 | C13 | C11 | H14 | 50.1° | 59.2° |
| H7 | C15 | C11 | H13 | 172.1° | 57.7° |
| H7 | C15 | C11 | H14 | 53.0° | 177.8° |
| H7 | C15 | C12 | H15 | 58.2° | 57.7° |
| H7 | C15 | C12 | H16 | 178.7° | 177.8° |
| H7 | C15 | C16 | H19 | 61.1° | 60.2° |
| H7 | C15 | C16 | H20 | 178.9° | 59.8° |
| H7 | C15 | C16 | H21 | 58.9° | 179.8° |
| H8 | C17 | C18 | H22 | 72.9° | 180.0° |
| H8 | C17 | C18 | H23 | 166.1° | 60.0° |
| H9 | C17 | C18 | H22 | 47.1° | 60.0° |
| H9 | C17 | C18 | H23 | 73.9° | 180.0° |
| H10 | C1 | C2 | H11 | 0.3° | 0.1° |
| H10 | C1 | C3 | H12 | 0.1° | 0.1° |
| H15 | C12 | C14 | H17 | 63.1° | 60.8° |
| H15 | C12 | C14 | H18 | 58.0° | 59.1° |
| H16 | C12 | C14 | H17 | 176.4° | 59.2° |
| H16 | C12 | C14 | H18 | 62.6° | 179.2° |
| H19 | C16 | H20 | H21 | 120.0° | 120.0° |
| H22 | C18 | N4 | H24 | 98.1° | 120.0° |
| H23 | C18 | N4 | H24 | 140.9° | 119.9° |
