7UP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.39Å | |
| C8 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.42Å | 1.43Å | Aromatic |
| C1 | N2 | sing | 1.38Å | 1.26Å | |
| C1 | C2 | sing | 1.48Å | 1.52Å | |
| C2 | C3 | doub | 1.41Å | 1.46Å | Aromatic |
| C7 | C12 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.44Å | Aromatic |
| C12 | C13 | trip | 1.17Å | 1.18Å | |
| C13 | C14 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | N3 | sing | 1.47Å | 1.49Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| N3 | C19 | sing | 1.47Å | 1.48Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 1.01Å | 1.00Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | C7 | 119.8° | 120.8° |
| C8 | C9 | H8 | 119.9° | 120.0° |
| C9 | C8 | H7 | 120.1° | 119.6° |
| C9 | C10 | C11 | 120.3° | 120.8° |
| C9 | C10 | C5 | 120.2° | 119.7° |
| C10 | C9 | H8 | 119.9° | 120.0° |
| N1 | C1 | N2 | 125.0° | 120.0° |
| N1 | C1 | C2 | 119.6° | 120.0° |
| C1 | N1 | H2 | 112.0° | 120.0° |
| C8 | C7 | C12 | 118.4° | 119.7° |
| C8 | C7 | C6 | 121.0° | 120.5° |
| C7 | C8 | H7 | 120.1° | 119.6° |
| C10 | C11 | C2 | 121.0° | 119.5° |
| C11 | C10 | C5 | 119.5° | 119.5° |
| C10 | C11 | H9 | 119.5° | 120.3° |
| C11 | C2 | C1 | 121.4° | 119.8° |
| C11 | C2 | C3 | 120.0° | 120.5° |
| C2 | C11 | H9 | 119.5° | 120.2° |
| C10 | C5 | C6 | 119.0° | 119.5° |
| C10 | C5 | C4 | 119.2° | 119.6° |
| N2 | C1 | C2 | 115.5° | 120.0° |
| C1 | N2 | H3 | 120.0° | 120.1° |
| C1 | N2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 118.4° | 119.7° |
| C2 | C3 | C4 | 119.7° | 120.8° |
| C2 | C3 | H4 | 120.2° | 119.6° |
| C12 | C7 | C6 | 120.6° | 119.8° |
| C7 | C12 | C13 | 178.0° | 179.9° |
| C7 | C6 | C5 | 119.7° | 119.5° |
| C7 | C6 | H6 | 120.2° | 120.3° |
| C16 | C15 | C14 | 119.6° | 119.7° |
| C15 | C16 | C17 | 120.4° | 120.6° |
| C15 | C16 | H11 | 119.8° | 119.7° |
| C16 | C15 | H10 | 120.2° | 120.2° |
| C15 | C14 | C13 | 121.9° | 120.3° |
| C15 | C14 | C22 | 120.6° | 119.5° |
| C14 | C15 | H10 | 120.2° | 120.1° |
| C6 | C5 | C4 | 121.8° | 120.9° |
| C5 | C6 | H6 | 120.1° | 120.2° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C5 | C4 | H5 | 119.6° | 120.0° |
| C12 | C13 | C14 | 176.6° | 179.9° |
| C13 | C14 | C22 | 117.5° | 120.2° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C4 | C3 | H4 | 120.2° | 119.6° |
| C16 | C17 | C18 | 121.3° | 118.3° |
| C16 | C17 | C21 | 119.5° | 119.9° |
| C17 | C16 | H11 | 119.8° | 119.7° |
| C14 | C22 | C21 | 120.7° | 120.2° |
| C14 | C22 | H19 | 119.7° | 119.9° |
| C18 | C17 | C21 | 119.1° | 121.8° |
| C17 | C18 | N3 | 112.6° | 110.5° |
| C17 | C18 | H12 | 108.7° | 109.3° |
| C17 | C18 | H13 | 108.7° | 109.3° |
| C17 | C21 | C22 | 119.2° | 120.1° |
| C17 | C21 | C20 | 122.3° | 121.6° |
| C22 | C21 | C20 | 118.5° | 118.3° |
| C21 | C22 | H19 | 119.7° | 119.9° |
| C18 | N3 | C19 | 115.1° | 110.3° |
| C18 | N3 | H14 | 108.0° | 111.0° |
| N3 | C18 | H12 | 108.7° | 109.3° |
| N3 | C18 | H13 | 108.7° | 109.3° |
| C21 | C20 | C19 | 115.5° | 109.9° |
| C21 | C20 | H18 | 108.0° | 109.3° |
| C21 | C20 | H17 | 107.9° | 109.4° |
| N3 | C19 | C20 | 115.1° | 108.5° |
| N3 | C19 | H16 | 108.0° | 109.6° |
| N3 | C19 | H15 | 108.0° | 109.8° |
| C19 | N3 | H14 | 108.1° | 111.0° |
| C19 | C20 | H18 | 107.9° | 109.4° |
| C19 | C20 | H17 | 108.0° | 109.4° |
| C20 | C19 | H16 | 108.1° | 109.6° |
| C20 | C19 | H15 | 108.0° | 109.7° |
| H3 | N2 | H1 | 120.0° | 120.0° |
| H18 | C20 | H17 | 109.5° | 109.3° |
| H16 | C19 | H15 | 109.5° | 109.7° |
| H12 | C18 | H13 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 177.1° | 180.0° |
| C8 | C9 | C10 | C5 | 0.8° | 0.1° |
| C9 | C8 | C7 | C12 | 175.8° | 179.9° |
| C9 | C8 | C7 | C6 | 1.5° | 0.0° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C9 | C10 | C11 | C5 | 177.9° | 179.9° |
| C9 | C10 | C11 | C2 | 178.6° | 179.9° |
| C9 | C10 | C5 | C6 | 2.3° | 0.1° |
| C9 | C10 | C5 | C4 | 179.1° | 180.0° |
| C9 | C10 | C11 | H9 | 1.4° | 0.0° |
| C10 | C9 | C8 | H7 | 178.9° | 180.0° |
| N1 | C1 | C2 | C11 | 23.3° | 0.4° |
| N1 | C1 | N2 | C2 | 179.7° | 179.9° |
| N1 | C1 | C2 | C3 | 160.7° | 180.0° |
| N1 | C1 | N2 | H3 | 179.7° | 180.0° |
| N1 | C1 | N2 | H1 | 0.3° | 0.3° |
| C8 | C7 | C12 | C6 | 177.3° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C12 | C13 | 120.6° | 179.3° |
| C7 | C8 | C9 | H8 | 178.9° | 180.0° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C10 | C11 | C2 | H9 | 180.0° | 179.9° |
| C10 | C11 | C2 | C1 | 175.9° | 180.0° |
| C10 | C11 | C2 | C3 | 0.1° | 0.3° |
| C11 | C10 | C5 | C6 | 175.6° | 180.0° |
| C11 | C10 | C5 | C4 | 1.2° | 0.0° |
| C11 | C10 | C9 | H8 | 2.9° | 0.1° |
| C2 | C11 | C10 | C5 | 0.7° | 0.0° |
| C11 | C2 | C1 | N2 | 157.0° | 179.7° |
| C11 | C2 | C1 | C3 | 176.0° | 179.6° |
| C11 | C2 | C3 | C4 | 0.1° | 0.6° |
| C11 | C2 | C3 | H4 | 180.0° | 179.7° |
| C10 | C5 | C6 | C7 | 1.8° | 0.1° |
| C10 | C5 | C6 | C4 | 176.7° | 180.0° |
| C10 | C5 | C4 | C3 | 1.2° | 0.2° |
| C5 | C10 | C11 | H9 | 179.3° | 179.9° |
| C10 | C5 | C4 | H5 | 178.9° | 180.0° |
| C5 | C10 | C9 | H8 | 179.2° | 180.0° |
| C10 | C5 | C6 | H6 | 178.2° | 179.9° |
| N2 | C1 | C2 | C3 | 19.0° | 0.1° |
| C1 | N2 | H3 | H1 | 180.0° | 179.7° |
| N2 | C1 | N1 | H2 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 176.0° | 179.8° |
| C2 | C1 | N2 | H3 | 0.0° | 0.1° |
| C2 | C1 | N2 | H1 | 180.0° | 179.8° |
| C2 | C1 | N1 | H2 | 0.0° | 0.0° |
| C1 | C2 | C11 | H9 | 4.2° | 0.1° |
| C1 | C2 | C3 | H4 | 4.0° | 0.1° |
| C2 | C3 | C4 | C5 | 0.6° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | C11 | H9 | 179.9° | 179.8° |
| C2 | C3 | C4 | H5 | 179.4° | 179.7° |
| C12 | C7 | C6 | C5 | 177.2° | 179.9° |
| C7 | C12 | C13 | C14 | 7.4° | 180.0° |
| C12 | C7 | C8 | H7 | 4.2° | 0.0° |
| C12 | C7 | C6 | H6 | 2.8° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 178.6° | 180.0° |
| C6 | C7 | C12 | C13 | 56.7° | 0.7° |
| C6 | C7 | C8 | H7 | 178.5° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 179.4° |
| C16 | C15 | C14 | C13 | 179.9° | 179.8° |
| C15 | C16 | C17 | H11 | 180.0° | 179.7° |
| C16 | C15 | C14 | C22 | 0.0° | 0.5° |
| C15 | C16 | C17 | C18 | 177.8° | 179.5° |
| C15 | C16 | C17 | C21 | 0.5° | 0.4° |
| C15 | C14 | C13 | C12 | 174.3° | 1.0° |
| C15 | C14 | C13 | C22 | 179.9° | 179.8° |
| C14 | C15 | C16 | C17 | 0.6° | 0.6° |
| C15 | C14 | C22 | C21 | 0.8° | 0.2° |
| C15 | C14 | C22 | H19 | 179.2° | 179.8° |
| C14 | C15 | C16 | H11 | 179.4° | 179.7° |
| C6 | C5 | C4 | C3 | 175.6° | 179.7° |
| C6 | C5 | C4 | H5 | 4.4° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | H4 | 179.4° | 179.7° |
| C4 | C5 | C6 | H6 | 1.4° | 0.0° |
| C12 | C13 | C14 | C22 | 5.6° | 179.2° |
| C13 | C14 | C22 | C21 | 179.1° | 180.0° |
| C13 | C14 | C22 | H19 | 0.9° | 0.0° |
| C13 | C14 | C15 | H10 | 0.1° | 0.3° |
| C16 | C17 | C18 | C21 | 178.2° | 180.0° |
| C16 | C17 | C21 | C22 | 0.3° | 0.2° |
| C16 | C17 | C18 | N3 | 149.3° | 162.6° |
| C16 | C17 | C21 | C20 | 177.0° | 179.7° |
| C17 | C16 | C15 | H10 | 179.4° | 180.0° |
| C16 | C17 | C18 | H12 | 28.8° | 77.2° |
| C16 | C17 | C18 | H13 | 90.2° | 42.3° |
| C14 | C22 | C21 | C17 | 1.0° | 0.1° |
| C14 | C22 | C21 | H19 | 180.0° | 180.0° |
| C14 | C22 | C21 | C20 | 176.5° | 179.8° |
| C22 | C14 | C15 | H10 | 180.0° | 179.9° |
| C18 | C17 | C21 | C22 | 178.6° | 179.8° |
| C17 | C18 | N3 | H12 | 120.4° | 120.3° |
| C17 | C18 | N3 | H13 | 120.5° | 120.3° |
| C18 | C17 | C21 | C20 | 1.2° | 0.3° |
| C17 | C18 | N3 | C19 | 52.2° | 52.6° |
| C18 | C17 | C16 | H11 | 2.2° | 0.2° |
| C17 | C18 | N3 | H14 | 68.6° | 176.0° |
| C17 | C18 | H12 | H13 | 118.5° | 119.5° |
| C17 | C21 | C22 | C20 | 177.5° | 179.9° |
| C21 | C17 | C18 | N3 | 28.9° | 17.5° |
| C17 | C21 | C20 | C19 | 4.7° | 16.8° |
| C17 | C21 | C22 | H19 | 179.0° | 179.9° |
| C21 | C17 | C16 | H11 | 179.5° | 179.9° |
| C17 | C21 | C20 | H18 | 116.2° | 103.3° |
| C17 | C21 | C20 | H17 | 125.6° | 137.0° |
| C21 | C17 | C18 | H12 | 149.4° | 102.8° |
| C21 | C17 | C18 | H13 | 91.5° | 137.7° |
| C22 | C21 | C20 | C19 | 172.7° | 163.3° |
| C22 | C21 | C20 | H18 | 66.4° | 76.6° |
| C22 | C21 | C20 | H17 | 51.8° | 43.1° |
| C18 | N3 | C19 | H14 | 120.8° | 123.4° |
| C18 | N3 | C19 | C20 | 46.9° | 71.4° |
| C18 | N3 | C19 | H16 | 167.7° | 168.9° |
| C18 | N3 | C19 | H15 | 73.9° | 48.4° |
| N3 | C18 | H12 | H13 | 118.6° | 119.5° |
| C21 | C20 | C19 | N3 | 17.7° | 50.4° |
| C21 | C20 | C19 | H18 | 120.9° | 120.1° |
| C21 | C20 | C19 | H17 | 120.9° | 120.2° |
| C20 | C21 | C22 | H19 | 3.5° | 0.2° |
| C21 | C20 | H18 | H17 | 117.3° | 119.8° |
| C21 | C20 | C19 | H16 | 138.5° | 170.1° |
| C21 | C20 | C19 | H15 | 103.1° | 69.5° |
| N3 | C19 | C20 | H16 | 120.8° | 119.7° |
| N3 | C19 | C20 | H15 | 120.8° | 119.9° |
| N3 | C19 | C20 | H18 | 138.5° | 69.7° |
| N3 | C19 | C20 | H17 | 103.2° | 170.6° |
| N3 | C19 | H16 | H15 | 117.4° | 120.6° |
| C19 | N3 | C18 | H12 | 172.7° | 67.7° |
| C19 | N3 | C18 | H13 | 68.2° | 172.9° |
| C19 | C20 | H18 | H17 | 117.3° | 119.8° |
| C20 | C19 | H16 | H15 | 117.4° | 120.4° |
| C20 | C19 | N3 | H14 | 73.9° | 165.2° |
| H5 | C4 | C3 | H4 | 0.6° | 0.0° |
| H8 | C9 | C8 | H7 | 1.1° | 0.1° |
| H11 | C16 | C15 | H10 | 0.7° | 0.3° |
| H18 | C20 | C19 | H16 | 100.6° | 50.0° |
| H18 | C20 | C19 | H15 | 17.7° | 170.5° |
| H17 | C20 | C19 | H16 | 17.6° | 69.7° |
| H17 | C20 | C19 | H15 | 136.0° | 50.7° |
| H16 | C19 | N3 | H14 | 46.9° | 45.5° |
| H15 | C19 | N3 | H14 | 165.2° | 75.0° |
| H14 | N3 | C18 | H12 | 51.8° | 55.8° |
| H14 | N3 | C18 | H13 | 170.9° | 63.7° |
