TUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C11 | sing | 1.74Å | 1.79Å | |
| C11 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.47Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | O1 | sing | 1.36Å | 1.39Å | |
| C14 | C9 | sing | 1.40Å | 1.36Å | Aromatic |
| O1 | C15 | sing | 1.43Å | 1.46Å | |
| C15 | C19 | sing | 1.53Å | 1.58Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | N4 | sing | 1.47Å | 1.42Å | |
| N4 | C17 | sing | 1.47Å | 1.45Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.48Å | 1.52Å | |
| C8 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | O | sing | 1.35Å | 1.32Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.37Å | Aromatic |
| N2 | C7 | doub | 1.30Å | 1.32Å | Aromatic |
| O | C7 | sing | 1.34Å | 1.31Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C3 | doub | 1.35Å | 1.45Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | N | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 1.01Å | 1.00Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C11 | C10 | 116.3° | 119.9° |
| CL | C11 | C12 | 113.1° | 119.9° |
| C10 | C11 | C12 | 130.5° | 120.2° |
| C11 | C10 | C9 | 113.0° | 119.9° |
| C11 | C10 | H10 | 123.5° | 120.1° |
| C11 | C12 | C13 | 113.2° | 120.4° |
| C11 | C12 | H12 | 123.4° | 119.8° |
| C10 | C9 | C14 | 122.9° | 119.6° |
| C10 | C9 | C8 | 111.3° | 120.2° |
| C9 | C10 | H10 | 123.5° | 120.0° |
| C12 | C13 | C14 | 118.3° | 120.1° |
| C13 | C12 | H12 | 123.4° | 119.8° |
| C12 | C13 | H13 | 120.8° | 120.0° |
| C13 | C14 | O1 | 117.9° | 120.2° |
| C13 | C14 | C9 | 122.1° | 119.7° |
| C14 | C13 | H13 | 120.9° | 119.9° |
| O1 | C14 | C9 | 119.9° | 120.1° |
| C14 | O1 | C15 | 115.2° | 117.0° |
| C14 | C9 | C8 | 125.8° | 120.2° |
| O1 | C15 | C19 | 123.1° | 109.6° |
| O1 | C15 | C16 | 103.9° | 109.5° |
| O1 | C15 | H15 | 108.3° | 109.5° |
| C19 | C15 | C16 | 106.1° | 109.2° |
| C15 | C19 | C18 | 114.1° | 109.3° |
| C19 | C15 | H15 | 106.9° | 109.5° |
| C15 | C19 | H191 | 108.3° | 109.5° |
| C15 | C19 | H192 | 108.3° | 109.5° |
| C15 | C16 | C17 | 109.0° | 109.3° |
| C16 | C15 | H15 | 107.6° | 109.6° |
| C15 | C16 | H161 | 109.6° | 109.5° |
| C15 | C16 | H162 | 109.6° | 109.5° |
| C19 | C18 | N4 | 112.3° | 109.5° |
| C18 | C19 | H191 | 108.3° | 109.5° |
| C18 | C19 | H192 | 108.3° | 109.5° |
| C19 | C18 | H181 | 108.8° | 109.5° |
| C19 | C18 | H182 | 108.7° | 109.5° |
| C18 | N4 | C17 | 115.9° | 111.2° |
| N4 | C18 | H181 | 108.8° | 109.5° |
| N4 | C18 | H182 | 108.8° | 109.4° |
| C18 | N4 | H4 | 107.8° | 111.0° |
| N4 | C17 | C16 | 110.1° | 109.5° |
| C17 | N4 | H4 | 107.8° | 111.0° |
| N4 | C17 | H171 | 109.3° | 109.4° |
| N4 | C17 | H172 | 109.3° | 109.5° |
| C17 | C16 | H161 | 109.6° | 109.5° |
| C17 | C16 | H162 | 109.6° | 109.5° |
| C16 | C17 | H171 | 109.3° | 109.5° |
| C16 | C17 | H172 | 109.3° | 109.5° |
| C9 | C8 | N3 | 132.8° | 126.4° |
| C9 | C8 | O | 120.6° | 126.4° |
| N3 | C8 | O | 106.5° | 107.2° |
| C8 | N3 | N2 | 104.0° | 109.3° |
| C8 | O | C7 | 113.7° | 106.4° |
| N3 | N2 | C7 | 112.3° | 109.5° |
| N2 | C7 | O | 103.2° | 107.6° |
| N2 | C7 | C6 | 130.1° | 126.2° |
| O | C7 | C6 | 126.6° | 126.2° |
| C7 | C6 | C5 | 109.3° | 109.4° |
| C7 | C6 | H61C | 109.5° | 109.5° |
| C7 | C6 | H62C | 109.5° | 109.4° |
| C6 | C5 | C1 | 132.9° | 126.0° |
| C6 | C5 | C3 | 121.2° | 126.1° |
| C5 | C6 | H61C | 109.5° | 109.4° |
| C5 | C6 | H62C | 109.5° | 109.5° |
| C1 | C5 | C3 | 105.9° | 107.9° |
| C5 | C1 | C | 126.8° | 125.9° |
| C5 | C1 | N | 112.6° | 108.2° |
| C5 | C3 | C4 | 129.4° | 126.1° |
| C5 | C3 | N1 | 104.4° | 107.8° |
| C | C1 | N | 120.4° | 125.9° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.4° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C1 | N | N1 | 104.6° | 108.2° |
| C4 | C3 | N1 | 126.0° | 126.1° |
| C3 | C4 | H41C | 109.5° | 109.5° |
| C3 | C4 | H42C | 109.5° | 109.4° |
| C3 | C4 | H43C | 109.4° | 109.4° |
| C3 | N1 | N | 112.4° | 107.9° |
| C3 | N1 | C2 | 136.1° | 126.1° |
| N | N1 | C2 | 111.5° | 126.0° |
| N1 | C2 | H21C | 109.5° | 109.5° |
| N1 | C2 | H22C | 109.5° | 109.5° |
| N1 | C2 | H23C | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.4° |
| H41C | C4 | H42C | 109.4° | 109.5° |
| H41C | C4 | H43C | 109.5° | 109.5° |
| H42C | C4 | H43C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H21C | C2 | H23C | 109.5° | 109.5° |
| H22C | C2 | H23C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C11 | C10 | C12 | 178.9° | 179.7° |
| CL | C11 | C10 | C9 | 178.4° | 180.0° |
| CL | C11 | C12 | C13 | 178.3° | 180.0° |
| CL | C11 | C10 | H10 | 1.6° | 0.0° |
| CL | C11 | C12 | H12 | 1.7° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.3° |
| C11 | C10 | C9 | C14 | 0.3° | 0.1° |
| C11 | C10 | C9 | C8 | 177.9° | 179.9° |
| C10 | C11 | C12 | H12 | 179.4° | 179.8° |
| C12 | C11 | C10 | C9 | 0.4° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C11 | C10 | H10 | 179.6° | 179.7° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| C10 | C9 | C14 | C13 | 0.4° | 0.3° |
| C10 | C9 | C14 | O1 | 177.3° | 180.0° |
| C10 | C9 | C14 | C8 | 177.2° | 179.9° |
| C10 | C9 | C8 | N3 | 157.3° | 180.0° |
| C10 | C9 | C8 | O | 28.0° | 0.2° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | O1 | 177.1° | 179.9° |
| C12 | C13 | C14 | C9 | 0.5° | 0.2° |
| C13 | C14 | O1 | C9 | 177.7° | 179.7° |
| C13 | C14 | O1 | C15 | 35.3° | 5.4° |
| C13 | C14 | C9 | C8 | 177.6° | 179.8° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C14 | O1 | C15 | C19 | 127.4° | 155.3° |
| C14 | O1 | C15 | C16 | 112.4° | 84.9° |
| O1 | C14 | C9 | C8 | 0.0° | 0.1° |
| O1 | C14 | C13 | H13 | 2.9° | 0.0° |
| C14 | O1 | C15 | H15 | 1.8° | 35.2° |
| C9 | C14 | O1 | C15 | 142.4° | 174.3° |
| C14 | C9 | C8 | N3 | 25.2° | 0.1° |
| C14 | C9 | C8 | O | 149.5° | 179.7° |
| C14 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C14 | C13 | H13 | 179.4° | 179.7° |
| O1 | C15 | C19 | C16 | 119.2° | 120.0° |
| O1 | C15 | C19 | H15 | 126.2° | 120.0° |
| O1 | C15 | C16 | H15 | 114.7° | 120.1° |
| O1 | C15 | C19 | C18 | 67.0° | 177.6° |
| O1 | C15 | C16 | C17 | 71.3° | 177.6° |
| O1 | C15 | C19 | H191 | 53.6° | 57.7° |
| O1 | C15 | C19 | H192 | 172.3° | 62.4° |
| O1 | C15 | C16 | H161 | 168.8° | 62.4° |
| O1 | C15 | C16 | H162 | 48.6° | 57.7° |
| C19 | C15 | C16 | H15 | 114.1° | 119.9° |
| C15 | C19 | C18 | H191 | 120.7° | 119.9° |
| C15 | C19 | C18 | H192 | 120.7° | 120.0° |
| C15 | C19 | C18 | N4 | 45.9° | 59.1° |
| C19 | C15 | C16 | C17 | 59.8° | 57.6° |
| C15 | C19 | H191 | H192 | 117.9° | 120.1° |
| C19 | C15 | C16 | H161 | 60.1° | 177.6° |
| C19 | C15 | C16 | H162 | 179.7° | 62.3° |
| C15 | C19 | C18 | H181 | 74.5° | 179.2° |
| C15 | C19 | C18 | H182 | 166.3° | 60.8° |
| C16 | C15 | C19 | C18 | 52.2° | 57.6° |
| C15 | C16 | C17 | N4 | 63.9° | 59.2° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 119.9° | 119.9° |
| C16 | C15 | C19 | H191 | 172.9° | 62.3° |
| C16 | C15 | C19 | H192 | 68.5° | 177.6° |
| C15 | C16 | H161 | H162 | 120.2° | 120.1° |
| C15 | C16 | C17 | H171 | 56.2° | 179.2° |
| C15 | C16 | C17 | H172 | 176.0° | 60.9° |
| C19 | C18 | N4 | H181 | 120.4° | 120.0° |
| C19 | C18 | N4 | H182 | 120.4° | 120.0° |
| C19 | C18 | N4 | C17 | 48.4° | 61.7° |
| C18 | C19 | C15 | H15 | 166.8° | 62.4° |
| C18 | C19 | H191 | H192 | 117.9° | 120.1° |
| C19 | C18 | H181 | H182 | 118.7° | 120.0° |
| C19 | C18 | N4 | H4 | 169.3° | 62.4° |
| C18 | N4 | C17 | H4 | 120.9° | 124.1° |
| C18 | N4 | C17 | C16 | 57.8° | 61.8° |
| N4 | C18 | C19 | H191 | 166.6° | 60.8° |
| N4 | C18 | C19 | H192 | 74.8° | 179.1° |
| N4 | C18 | H181 | H182 | 118.8° | 120.0° |
| C18 | N4 | C17 | H171 | 62.3° | 178.2° |
| C18 | N4 | C17 | H172 | 177.9° | 58.3° |
| N4 | C17 | C16 | H171 | 120.1° | 120.0° |
| N4 | C17 | C16 | H172 | 120.1° | 120.1° |
| N4 | C17 | C16 | H161 | 56.0° | 179.1° |
| N4 | C17 | C16 | H162 | 176.2° | 60.7° |
| C17 | N4 | C18 | H181 | 72.0° | 178.2° |
| C17 | N4 | C18 | H182 | 168.8° | 58.2° |
| N4 | C17 | H171 | H172 | 119.7° | 120.0° |
| C17 | C16 | C15 | H15 | 174.0° | 62.3° |
| C17 | C16 | H161 | H162 | 120.2° | 120.1° |
| C16 | C17 | N4 | H4 | 178.7° | 62.4° |
| C16 | C17 | H171 | H172 | 119.7° | 120.0° |
| C9 | C8 | N3 | O | 175.3° | 179.8° |
| C9 | C8 | N3 | N2 | 179.0° | 180.0° |
| C9 | C8 | O | C7 | 177.5° | 179.9° |
| C8 | C9 | C10 | H10 | 2.1° | 0.1° |
| C8 | N3 | N2 | C7 | 3.5° | 0.0° |
| N3 | C8 | O | C7 | 6.5° | 0.3° |
| O | C8 | N3 | N2 | 5.7° | 0.2° |
| C8 | O | C7 | N2 | 4.2° | 0.3° |
| C8 | O | C7 | C6 | 178.6° | 179.8° |
| N3 | N2 | C7 | O | 0.3° | 0.2° |
| N3 | N2 | C7 | C6 | 177.3° | 179.9° |
| N2 | C7 | O | C6 | 177.2° | 179.9° |
| N2 | C7 | C6 | C5 | 122.4° | 90.1° |
| N2 | C7 | C6 | H61C | 2.4° | 150.0° |
| N2 | C7 | C6 | H62C | 117.7° | 29.9° |
| O | C7 | C6 | C5 | 54.0° | 89.8° |
| O | C7 | C6 | H61C | 174.0° | 30.2° |
| O | C7 | C6 | H62C | 65.9° | 150.3° |
| C7 | C6 | C5 | H61C | 120.0° | 120.0° |
| C7 | C6 | C5 | H62C | 120.0° | 119.9° |
| C7 | C6 | C5 | C1 | 95.0° | 90.0° |
| C7 | C6 | C5 | C3 | 87.1° | 90.2° |
| C7 | C6 | H61C | H62C | 120.1° | 120.0° |
| C6 | C5 | C1 | C3 | 178.2° | 179.8° |
| C6 | C5 | C1 | C | 3.0° | 0.1° |
| C6 | C5 | C1 | N | 178.0° | 180.0° |
| C6 | C5 | C3 | C4 | 3.9° | 0.0° |
| C6 | C5 | C3 | N1 | 178.8° | 180.0° |
| C5 | C6 | H61C | H62C | 120.1° | 120.0° |
| C5 | C1 | C | N | 174.7° | 179.9° |
| C1 | C5 | C3 | C4 | 177.6° | 179.8° |
| C1 | C5 | C3 | N1 | 2.8° | 0.2° |
| C5 | C1 | N | N1 | 3.1° | 0.1° |
| C1 | C5 | C6 | H61C | 25.0° | 30.0° |
| C1 | C5 | C6 | H62C | 145.1° | 150.0° |
| C5 | C1 | C | HC1 | 174.7° | 89.9° |
| C5 | C1 | C | HC2 | 54.7° | 150.1° |
| C5 | C1 | C | HC3 | 65.3° | 30.1° |
| C3 | C5 | C1 | C | 178.8° | 179.7° |
| C3 | C5 | C1 | N | 3.8° | 0.2° |
| C5 | C3 | C4 | N1 | 173.8° | 180.0° |
| C5 | C3 | N1 | N | 1.0° | 0.2° |
| C5 | C3 | N1 | C2 | 177.8° | 180.0° |
| C3 | C5 | C6 | H61C | 152.9° | 149.8° |
| C3 | C5 | C6 | H62C | 32.9° | 29.7° |
| C5 | C3 | C4 | H41C | 86.8° | 90.0° |
| C5 | C3 | C4 | H42C | 153.3° | 149.9° |
| C5 | C3 | C4 | H43C | 33.3° | 30.0° |
| C | C1 | N | N1 | 178.5° | 179.8° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.1° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C1 | N | N1 | C3 | 1.2° | 0.0° |
| C1 | N | N1 | C2 | 179.7° | 179.8° |
| N | C1 | C | HC1 | 0.0° | 89.9° |
| N | C1 | C | HC2 | 120.0° | 30.1° |
| N | C1 | C | HC3 | 120.0° | 150.0° |
| C4 | C3 | N1 | N | 176.1° | 179.9° |
| C4 | C3 | N1 | C2 | 2.7° | 0.1° |
| C3 | C4 | H41C | H42C | 120.0° | 120.0° |
| C3 | C4 | H41C | H43C | 120.0° | 119.9° |
| C3 | C4 | H42C | H43C | 120.0° | 119.9° |
| C3 | N1 | N | C2 | 179.1° | 179.8° |
| N1 | C3 | C4 | H41C | 87.1° | 90.0° |
| N1 | C3 | C4 | H42C | 32.9° | 30.1° |
| N1 | C3 | C4 | H43C | 152.9° | 150.0° |
| C3 | N1 | C2 | H21C | 178.8° | 90.0° |
| C3 | N1 | C2 | H22C | 61.2° | 150.0° |
| C3 | N1 | C2 | H23C | 58.8° | 30.0° |
| N | N1 | C2 | H21C | 0.0° | 90.2° |
| N | N1 | C2 | H22C | 120.0° | 29.8° |
| N | N1 | C2 | H23C | 120.0° | 149.7° |
| N1 | C2 | H21C | H22C | 120.0° | 120.0° |
| N1 | C2 | H21C | H23C | 120.0° | 120.0° |
| N1 | C2 | H22C | H23C | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 0.6° | 0.1° |
| H15 | C15 | C19 | H191 | 72.6° | 177.7° |
| H15 | C15 | C19 | H192 | 46.1° | 57.6° |
| H15 | C15 | C16 | H161 | 54.0° | 57.6° |
| H15 | C15 | C16 | H162 | 66.1° | 177.8° |
| H191 | C19 | C18 | H181 | 46.2° | 59.3° |
| H191 | C19 | C18 | H182 | 73.0° | 179.2° |
| H192 | C19 | C18 | H181 | 164.8° | 60.8° |
| H192 | C19 | C18 | H182 | 45.6° | 59.2° |
| H161 | C16 | C17 | H171 | 176.1° | 60.9° |
| H161 | C16 | C17 | H172 | 64.1° | 59.1° |
| H162 | C16 | C17 | H171 | 63.7° | 59.3° |
| H162 | C16 | C17 | H172 | 56.1° | 179.2° |
| H181 | C18 | N4 | H4 | 49.0° | 57.6° |
| H182 | C18 | N4 | H4 | 70.3° | 177.6° |
| H4 | N4 | C17 | H171 | 58.6° | 57.7° |
| H4 | N4 | C17 | H172 | 61.2° | 177.6° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.1° |
| H21C | C2 | H22C | H23C | 120.0° | 120.0° |
