TNK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C13 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N8 | sing | 1.37Å | 1.36Å | |
| C7 | C12 | doub | 1.35Å | 1.35Å | |
| C7 | C13 | sing | 1.51Å | 1.51Å | |
| N8 | C9 | sing | 1.35Å | 1.41Å | |
| N8 | C17 | sing | 1.46Å | 1.46Å | |
| C9 | O9 | doub | 1.22Å | 1.22Å | |
| C9 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | C11 | sing | 1.35Å | 1.37Å | |
| N10 | HN1 | sing | 0.97Å | 1.02Å | |
| C11 | O11 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.42Å | 1.48Å | |
| C12 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| C17 | O17 | sing | 1.43Å | 1.40Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| O17 | C18 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.6° | 120.0° |
| C2 | C1 | C13 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | H2 | 119.3° | 119.9° |
| C6 | C1 | C13 | 121.3° | 120.0° |
| C1 | C6 | C5 | 120.8° | 120.0° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| C1 | C13 | C7 | 115.3° | 109.5° |
| C1 | C13 | H131 | 110.1° | 109.5° |
| C1 | C13 | H132 | 110.1° | 109.5° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 120.5° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| N8 | C7 | C12 | 120.2° | 119.7° |
| N8 | C7 | C13 | 119.1° | 120.1° |
| C7 | N8 | C9 | 122.0° | 120.6° |
| C7 | N8 | C17 | 118.4° | 119.7° |
| C12 | C7 | C13 | 120.5° | 120.2° |
| C7 | C12 | C11 | 121.3° | 119.1° |
| C7 | C12 | C14 | 121.4° | 120.5° |
| C7 | C13 | H131 | 110.1° | 109.5° |
| C7 | C13 | H132 | 110.1° | 109.4° |
| C9 | N8 | C17 | 119.6° | 119.7° |
| N8 | C9 | O9 | 124.1° | 119.5° |
| N8 | C9 | N10 | 116.5° | 120.9° |
| N8 | C17 | O17 | 109.6° | 109.4° |
| N8 | C17 | H171 | 112.1° | 109.5° |
| N8 | C17 | H172 | 112.1° | 109.5° |
| O9 | C9 | N10 | 119.4° | 119.6° |
| C9 | N10 | C11 | 125.8° | 120.3° |
| C9 | N10 | HN1 | 116.9° | 119.8° |
| C11 | N10 | HN1 | 117.3° | 119.9° |
| N10 | C11 | O11 | 118.6° | 120.3° |
| N10 | C11 | C12 | 114.2° | 119.3° |
| O11 | C11 | C12 | 127.1° | 120.3° |
| C11 | C12 | C14 | 117.3° | 120.4° |
| C12 | C14 | C15 | 112.4° | 109.5° |
| C12 | C14 | C16 | 113.5° | 109.5° |
| C12 | C14 | H14 | 105.7° | 109.5° |
| H131 | C13 | H132 | 100.2° | 109.4° |
| C15 | C14 | C16 | 113.1° | 109.4° |
| C15 | C14 | H14 | 106.3° | 109.5° |
| C14 | C15 | H151 | 112.4° | 109.5° |
| C14 | C15 | H152 | 111.1° | 109.4° |
| C14 | C15 | H153 | 111.1° | 109.5° |
| C16 | C14 | H14 | 104.9° | 109.4° |
| C14 | C16 | H161 | 113.5° | 109.5° |
| C14 | C16 | H162 | 110.7° | 109.5° |
| C14 | C16 | H163 | 110.7° | 109.5° |
| H151 | C15 | H152 | 111.2° | 109.4° |
| H151 | C15 | H153 | 111.2° | 109.4° |
| H152 | C15 | H153 | 99.2° | 109.5° |
| H161 | C16 | H162 | 110.7° | 109.5° |
| H161 | C16 | H163 | 110.8° | 109.5° |
| H162 | C16 | H163 | 99.5° | 109.4° |
| O17 | C17 | H171 | 112.2° | 109.4° |
| O17 | C17 | H172 | 112.2° | 109.5° |
| C17 | O17 | C18 | 117.1° | 106.8° |
| H171 | C17 | H172 | 98.3° | 109.6° |
| O17 | C18 | C19 | 114.8° | 109.5° |
| O17 | C18 | H181 | 110.2° | 109.5° |
| O17 | C18 | H182 | 110.3° | 109.4° |
| C19 | C18 | H181 | 110.3° | 109.6° |
| C19 | C18 | H182 | 110.3° | 109.4° |
| C18 | C19 | C20 | 119.7° | 119.9° |
| C18 | C19 | C24 | 120.8° | 120.1° |
| H181 | C18 | H182 | 100.0° | 109.4° |
| C20 | C19 | C24 | 119.3° | 120.0° |
| C19 | C20 | C21 | 121.0° | 120.0° |
| C19 | C20 | H20 | 120.4° | 120.0° |
| C19 | C24 | C23 | 120.0° | 120.1° |
| C19 | C24 | H24 | 119.8° | 120.0° |
| C21 | C20 | H20 | 118.6° | 120.0° |
| C20 | C21 | C22 | 119.7° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C22 | C21 | H21 | 120.6° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.0° |
| C21 | C22 | H22 | 119.6° | 120.0° |
| C23 | C22 | H22 | 120.3° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C13 | 177.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | H6 | 179.6° | 179.9° |
| C2 | C1 | C13 | C7 | 148.4° | 90.0° |
| C2 | C1 | C13 | H131 | 86.4° | 30.0° |
| C2 | C1 | C13 | H132 | 23.2° | 150.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C6 | C1 | C2 | H2 | 179.7° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C6 | C1 | C13 | C7 | 34.0° | 90.3° |
| C6 | C1 | C13 | H131 | 91.2° | 149.7° |
| C6 | C1 | C13 | H132 | 159.3° | 29.7° |
| C13 | C1 | C2 | C3 | 177.4° | 180.0° |
| C13 | C1 | C2 | H2 | 2.7° | 0.1° |
| C13 | C1 | C6 | C5 | 177.3° | 179.8° |
| C13 | C1 | C6 | H6 | 2.8° | 0.2° |
| C1 | C13 | C7 | N8 | 96.0° | 92.4° |
| C1 | C13 | C7 | C12 | 89.2° | 87.6° |
| C1 | C13 | C7 | H131 | 125.2° | 120.0° |
| C1 | C13 | C7 | H132 | 125.3° | 120.1° |
| C1 | C13 | H131 | H132 | 115.9° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| N8 | C7 | C12 | C13 | 174.8° | 179.9° |
| C7 | N8 | C9 | C17 | 179.3° | 179.9° |
| C7 | N8 | C9 | O9 | 179.7° | 180.0° |
| C7 | N8 | C9 | N10 | 0.6° | 0.1° |
| N8 | C7 | C12 | C11 | 0.8° | 0.3° |
| N8 | C7 | C12 | C14 | 179.4° | 180.0° |
| N8 | C7 | C13 | H131 | 138.8° | 27.6° |
| N8 | C7 | C13 | H132 | 29.3° | 147.5° |
| C7 | N8 | C17 | O17 | 130.6° | 89.7° |
| C7 | N8 | C17 | H171 | 5.3° | 150.3° |
| C7 | N8 | C17 | H172 | 104.1° | 30.2° |
| C12 | C7 | N8 | C9 | 1.1° | 0.1° |
| C12 | C7 | N8 | C17 | 178.2° | 179.9° |
| C7 | C12 | C11 | N10 | 0.1° | 0.5° |
| C7 | C12 | C11 | O11 | 179.0° | 179.9° |
| C7 | C12 | C11 | C14 | 179.9° | 179.7° |
| C12 | C7 | C13 | H131 | 36.0° | 152.4° |
| C12 | C7 | C13 | H132 | 145.5° | 32.4° |
| C7 | C12 | C14 | C15 | 95.5° | 118.8° |
| C7 | C12 | C14 | C16 | 134.5° | 121.2° |
| C7 | C12 | C14 | H14 | 20.1° | 1.2° |
| C13 | C7 | N8 | C9 | 173.7° | 179.9° |
| C13 | C7 | N8 | C17 | 7.0° | 0.0° |
| C13 | C7 | C12 | C11 | 174.0° | 179.7° |
| C13 | C7 | C12 | C14 | 5.9° | 0.1° |
| C7 | C13 | H131 | H132 | 115.9° | 120.0° |
| N8 | C9 | O9 | N10 | 179.6° | 179.9° |
| N8 | C9 | N10 | C11 | 0.3° | 0.3° |
| N8 | C9 | N10 | HN1 | 179.7° | 179.9° |
| C9 | N8 | C17 | O17 | 50.1° | 90.2° |
| C9 | N8 | C17 | H171 | 175.4° | 29.7° |
| C9 | N8 | C17 | H172 | 75.2° | 149.8° |
| C17 | N8 | C9 | O9 | 1.0° | 0.1° |
| C17 | N8 | C9 | N10 | 178.7° | 180.0° |
| N8 | C17 | O17 | H171 | 125.3° | 119.9° |
| N8 | C17 | O17 | H172 | 125.3° | 120.0° |
| N8 | C17 | H171 | H172 | 118.1° | 120.1° |
| N8 | C17 | O17 | C18 | 145.0° | 90.0° |
| O9 | C9 | N10 | C11 | 179.4° | 179.8° |
| O9 | C9 | N10 | HN1 | 0.6° | 0.0° |
| C9 | N10 | C11 | HN1 | 180.0° | 179.8° |
| C9 | N10 | C11 | O11 | 178.5° | 180.0° |
| C9 | N10 | C11 | C12 | 0.6° | 0.5° |
| N10 | C11 | O11 | C12 | 179.0° | 179.6° |
| N10 | C11 | C12 | C14 | 179.8° | 179.8° |
| HN1 | N10 | C11 | O11 | 1.5° | 0.2° |
| HN1 | N10 | C11 | C12 | 179.4° | 179.7° |
| O11 | C11 | C12 | C14 | 1.2° | 0.3° |
| C11 | C12 | C14 | C15 | 84.4° | 61.5° |
| C11 | C12 | C14 | C16 | 45.6° | 58.5° |
| C11 | C12 | C14 | H14 | 160.1° | 178.5° |
| C12 | C14 | C15 | C16 | 130.2° | 120.0° |
| C12 | C14 | C15 | H14 | 115.2° | 120.0° |
| C12 | C14 | C16 | H14 | 115.0° | 120.0° |
| C12 | C14 | C15 | H151 | 180.0° | 180.0° |
| C12 | C14 | C15 | H152 | 54.7° | 60.0° |
| C12 | C14 | C15 | H153 | 54.7° | 60.0° |
| C12 | C14 | C16 | H161 | 180.0° | 60.1° |
| C12 | C14 | C16 | H162 | 54.7° | 60.0° |
| C12 | C14 | C16 | H163 | 54.7° | 179.9° |
| C15 | C14 | C16 | H14 | 115.4° | 120.0° |
| C14 | C15 | H151 | H152 | 125.3° | 119.9° |
| C14 | C15 | H151 | H153 | 125.2° | 120.1° |
| C14 | C15 | H152 | H153 | 117.0° | 120.1° |
| C15 | C14 | C16 | H161 | 50.4° | 60.0° |
| C15 | C14 | C16 | H162 | 74.9° | 180.0° |
| C15 | C14 | C16 | H163 | 175.7° | 60.0° |
| C16 | C14 | C15 | H151 | 49.8° | 60.0° |
| C16 | C14 | C15 | H152 | 175.1° | 179.9° |
| C16 | C14 | C15 | H153 | 75.4° | 60.0° |
| C14 | C16 | H161 | H162 | 125.3° | 120.0° |
| C14 | C16 | H161 | H163 | 125.3° | 120.0° |
| C14 | C16 | H162 | H163 | 116.5° | 120.0° |
| H14 | C14 | C15 | H151 | 64.8° | 59.9° |
| H14 | C14 | C15 | H152 | 60.5° | 60.0° |
| H14 | C14 | C15 | H153 | 170.0° | 179.9° |
| H14 | C14 | C16 | H161 | 65.0° | 180.0° |
| H14 | C14 | C16 | H162 | 169.7° | 60.0° |
| H14 | C14 | C16 | H163 | 60.3° | 59.9° |
| H151 | C15 | H152 | H153 | 117.1° | 120.0° |
| H161 | C16 | H162 | H163 | 116.6° | 120.0° |
| O17 | C17 | H171 | H172 | 118.1° | 120.0° |
| C17 | O17 | C18 | C19 | 137.8° | 179.9° |
| C17 | O17 | C18 | H181 | 12.5° | 59.9° |
| C17 | O17 | C18 | H182 | 97.0° | 60.0° |
| H171 | C17 | O17 | C18 | 19.7° | 30.0° |
| H172 | C17 | O17 | C18 | 89.8° | 150.1° |
| O17 | C18 | C19 | H181 | 125.2° | 120.1° |
| O17 | C18 | C19 | H182 | 125.2° | 120.0° |
| O17 | C18 | H181 | H182 | 116.1° | 119.9° |
| O17 | C18 | C19 | C20 | 6.4° | 90.1° |
| O17 | C18 | C19 | C24 | 170.5° | 90.2° |
| C19 | C18 | H181 | H182 | 116.2° | 120.0° |
| C18 | C19 | C20 | C24 | 176.9° | 179.7° |
| C18 | C19 | C20 | C21 | 176.4° | 179.9° |
| C18 | C19 | C20 | H20 | 3.6° | 0.1° |
| C18 | C19 | C24 | C23 | 176.3° | 179.8° |
| C18 | C19 | C24 | H24 | 3.7° | 0.2° |
| H181 | C18 | C19 | C20 | 131.6° | 30.0° |
| H181 | C18 | C19 | C24 | 45.2° | 149.7° |
| H182 | C18 | C19 | C20 | 118.9° | 150.0° |
| H182 | C18 | C19 | C24 | 64.3° | 29.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C19 | C24 | C23 | 0.5° | 0.5° |
| C20 | C19 | C24 | H24 | 179.5° | 179.9° |
| C24 | C19 | C20 | C21 | 0.4° | 0.3° |
| C24 | C19 | C20 | H20 | 179.5° | 179.8° |
| C19 | C24 | C23 | C22 | 0.2° | 0.4° |
| C19 | C24 | C23 | H24 | 180.0° | 179.6° |
| C19 | C24 | C23 | H23 | 179.8° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.1° |
| C20 | C21 | C22 | H22 | 179.8° | 179.9° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.2° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| H21 | C21 | C22 | C23 | 179.7° | 180.0° |
| H21 | C21 | C22 | H22 | 0.3° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| H22 | C22 | C23 | C24 | 179.8° | 179.9° |
| H22 | C22 | C23 | H23 | 0.2° | 0.1° |
| H23 | C23 | C24 | H24 | 0.2° | 0.2° |
