CT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | N8 | sing | 1.46Å | 1.41Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N8 | C9 | sing | 1.35Å | 1.32Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | O10 | doub | 1.21Å | 1.24Å | |
| C9 | O11 | sing | 1.35Å | 1.38Å | |
| O11 | C12 | sing | 1.45Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.59Å | |
| C12 | C20 | sing | 1.54Å | 1.54Å | |
| C12 | C23 | sing | 1.55Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.54Å | 1.52Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.55Å | 1.52Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C6 | O7 | doub | 1.21Å | 1.44Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C1 | C2 | H21 | 109.4° | 109.4° |
| C1 | C2 | H22 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| C3 | C2 | H21 | 109.5° | 109.5° |
| C3 | C2 | H22 | 109.4° | 109.5° |
| C2 | C3 | C4 | 109.5° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| C2 | C3 | H32 | 109.5° | 109.4° |
| H21 | C2 | H22 | 109.5° | 109.4° |
| C4 | C3 | H31 | 109.5° | 109.5° |
| C4 | C3 | H32 | 109.5° | 109.5° |
| C3 | C4 | C5 | 109.5° | 109.5° |
| C3 | C4 | H41 | 109.5° | 109.5° |
| C3 | C4 | H42 | 109.4° | 109.5° |
| H31 | C3 | H32 | 109.4° | 109.5° |
| C5 | C4 | H41 | 109.4° | 109.5° |
| C5 | C4 | H42 | 109.4° | 109.5° |
| C4 | C5 | N8 | 108.4° | 109.5° |
| C4 | C5 | C6 | 109.8° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| N8 | C5 | C6 | 108.3° | 109.5° |
| N8 | C5 | H5 | 111.0° | 109.4° |
| C5 | N8 | C9 | 120.7° | 120.0° |
| C5 | N8 | HN8 | 119.7° | 120.0° |
| C6 | C5 | H5 | 109.7° | 109.4° |
| C5 | C6 | O7 | 109.2° | 120.0° |
| C5 | C6 | H6 | 125.4° | 120.0° |
| C9 | N8 | HN8 | 119.6° | 120.0° |
| N8 | C9 | O10 | 119.6° | 120.0° |
| N8 | C9 | O11 | 118.1° | 120.0° |
| O10 | C9 | O11 | 122.3° | 120.0° |
| C9 | O11 | C12 | 116.7° | 120.0° |
| O11 | C12 | C13 | 111.6° | 110.4° |
| O11 | C12 | C20 | 110.9° | 110.5° |
| O11 | C12 | C23 | 107.1° | 110.5° |
| C13 | C12 | C20 | 111.0° | 110.5° |
| C13 | C12 | C23 | 109.7° | 110.6° |
| C12 | C13 | C14 | 110.9° | 109.5° |
| C12 | C13 | H131 | 108.7° | 109.5° |
| C12 | C13 | H132 | 109.0° | 109.4° |
| C20 | C12 | C23 | 106.3° | 104.2° |
| C12 | C20 | C21 | 107.1° | 106.6° |
| C12 | C20 | H201 | 110.8° | 110.1° |
| C12 | C20 | H202 | 110.3° | 110.0° |
| C12 | C23 | C22 | 107.1° | 102.7° |
| C12 | C23 | H231 | 110.8° | 110.8° |
| C12 | C23 | H232 | 110.3° | 110.8° |
| C14 | C13 | H131 | 108.7° | 109.5° |
| C14 | C13 | H132 | 109.0° | 109.5° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | C19 | 120.4° | 120.0° |
| H131 | C13 | H132 | 110.6° | 109.5° |
| C15 | C14 | C19 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C14 | C19 | C18 | 120.1° | 120.0° |
| C14 | C19 | H19 | 119.9° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.1° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.1° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C21 | C20 | H201 | 110.8° | 110.0° |
| C21 | C20 | H202 | 110.3° | 110.0° |
| C20 | C21 | C22 | 107.4° | 106.6° |
| C20 | C21 | H211 | 110.6° | 110.0° |
| C20 | C21 | H212 | 110.2° | 110.1° |
| H201 | C20 | H202 | 107.7° | 110.1° |
| C22 | C21 | H211 | 110.6° | 110.0° |
| C22 | C21 | H212 | 110.2° | 110.0° |
| C21 | C22 | C23 | 107.5° | 104.2° |
| C21 | C22 | H221 | 110.6° | 110.4° |
| C21 | C22 | H222 | 110.1° | 110.4° |
| H211 | C21 | H212 | 107.9° | 110.1° |
| C23 | C22 | H221 | 110.5° | 110.5° |
| C23 | C22 | H222 | 110.2° | 110.5° |
| C22 | C23 | H231 | 110.8° | 110.7° |
| C22 | C23 | H232 | 110.3° | 110.7° |
| H221 | C22 | H222 | 107.9° | 110.6° |
| H231 | C23 | H232 | 107.6° | 110.8° |
| O7 | C6 | H6 | 125.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 135.8° | 180.0° |
| C1 | C2 | C3 | H31 | 104.2° | 60.0° |
| C1 | C2 | C3 | H32 | 15.8° | 60.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | C3 | 148.3° | 180.0° |
| H11 | C1 | C2 | H21 | 91.7° | 60.0° |
| H11 | C1 | C2 | H22 | 28.3° | 60.0° |
| H12 | C1 | C2 | C3 | 91.7° | 60.0° |
| H12 | C1 | C2 | H21 | 28.3° | 60.0° |
| H12 | C1 | C2 | H22 | 148.3° | 179.9° |
| H13 | C1 | C2 | C3 | 28.3° | 60.0° |
| H13 | C1 | C2 | H21 | 148.3° | 179.9° |
| H13 | C1 | C2 | H22 | 91.7° | 60.0° |
| C3 | C2 | H21 | H22 | 120.0° | 120.0° |
| C2 | C3 | C4 | H31 | 120.0° | 120.0° |
| C2 | C3 | C4 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 161.5° | 180.0° |
| C2 | C3 | C4 | H41 | 78.5° | 60.0° |
| C2 | C3 | C4 | H42 | 41.5° | 60.0° |
| H21 | C2 | C3 | C4 | 15.8° | 60.0° |
| H21 | C2 | C3 | H31 | 135.8° | 180.0° |
| H21 | C2 | C3 | H32 | 104.2° | 60.0° |
| H22 | C2 | C3 | C4 | 104.2° | 60.0° |
| H22 | C2 | C3 | H31 | 15.8° | 60.0° |
| H22 | C2 | C3 | H32 | 135.8° | 180.0° |
| C4 | C3 | H31 | H32 | 120.0° | 120.0° |
| C3 | C4 | C5 | H41 | 120.0° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 120.0° | 120.0° |
| C3 | C4 | C5 | N8 | 73.8° | 65.0° |
| C3 | C4 | C5 | C6 | 168.0° | 175.0° |
| C3 | C4 | C5 | H5 | 47.5° | 55.0° |
| H31 | C3 | C4 | C5 | 41.5° | 60.0° |
| H31 | C3 | C4 | H41 | 161.4° | 180.0° |
| H31 | C3 | C4 | H42 | 78.5° | 60.0° |
| H32 | C3 | C4 | C5 | 78.5° | 60.0° |
| H32 | C3 | C4 | H41 | 41.5° | 59.9° |
| H32 | C3 | C4 | H42 | 161.5° | 179.9° |
| C5 | C4 | H41 | H42 | 120.0° | 120.0° |
| C4 | C5 | N8 | C6 | 119.2° | 120.0° |
| C4 | C5 | N8 | H5 | 120.4° | 120.0° |
| C4 | C5 | C6 | H5 | 120.4° | 120.0° |
| C4 | C5 | N8 | C9 | 121.4° | 155.0° |
| C4 | C5 | N8 | HN8 | 58.6° | 25.0° |
| C4 | C5 | C6 | O7 | 43.6° | 120.0° |
| C4 | C5 | C6 | H6 | 136.4° | 59.9° |
| H41 | C4 | C5 | N8 | 46.2° | 175.0° |
| H41 | C4 | C5 | C6 | 72.0° | 55.0° |
| H41 | C4 | C5 | H5 | 167.5° | 65.0° |
| H42 | C4 | C5 | N8 | 166.2° | 55.0° |
| H42 | C4 | C5 | C6 | 48.0° | 65.0° |
| H42 | C4 | C5 | H5 | 72.5° | 175.0° |
| N8 | C5 | C6 | H5 | 121.3° | 120.0° |
| C5 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C5 | N8 | C9 | O10 | 4.7° | 0.0° |
| C5 | N8 | C9 | O11 | 173.3° | 180.0° |
| N8 | C5 | C6 | O7 | 161.9° | 0.0° |
| N8 | C5 | C6 | H6 | 18.1° | 180.0° |
| C6 | C5 | N8 | C9 | 119.4° | 84.9° |
| C6 | C5 | N8 | HN8 | 60.6° | 95.0° |
| C5 | C6 | O7 | H6 | 180.0° | 179.9° |
| H5 | C5 | N8 | C9 | 1.1° | 35.0° |
| H5 | C5 | N8 | HN8 | 178.9° | 145.0° |
| H5 | C5 | C6 | O7 | 76.8° | 120.0° |
| H5 | C5 | C6 | H6 | 103.2° | 60.1° |
| N8 | C9 | O10 | O11 | 177.9° | 180.0° |
| N8 | C9 | O11 | C12 | 160.1° | 174.8° |
| HN8 | N8 | C9 | O10 | 175.3° | 180.0° |
| HN8 | N8 | C9 | O11 | 6.7° | 0.0° |
| O10 | C9 | O11 | C12 | 21.9° | 5.2° |
| C9 | O11 | C12 | C13 | 75.7° | 65.1° |
| C9 | O11 | C12 | C20 | 48.7° | 57.4° |
| C9 | O11 | C12 | C23 | 164.2° | 172.2° |
| O11 | C12 | C13 | C20 | 124.3° | 122.5° |
| O11 | C12 | C13 | C23 | 118.5° | 122.6° |
| O11 | C12 | C20 | C23 | 116.0° | 118.7° |
| O11 | C12 | C13 | C14 | 51.0° | 63.8° |
| O11 | C12 | C13 | H131 | 170.4° | 56.2° |
| O11 | C12 | C13 | H132 | 68.9° | 176.2° |
| O11 | C12 | C20 | C21 | 96.2° | 95.0° |
| O11 | C12 | C20 | H201 | 24.8° | 145.6° |
| O11 | C12 | C20 | H202 | 143.9° | 24.2° |
| O11 | C12 | C23 | C22 | 96.7° | 80.7° |
| O11 | C12 | C23 | H231 | 142.3° | 37.6° |
| O11 | C12 | C23 | H232 | 23.3° | 161.0° |
| C13 | C12 | C20 | C23 | 119.3° | 118.9° |
| C12 | C13 | C14 | H131 | 119.4° | 120.0° |
| C12 | C13 | C14 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H132 | 119.6° | 120.0° |
| C12 | C13 | C14 | C15 | 91.2° | 92.2° |
| C12 | C13 | C14 | C19 | 88.9° | 88.1° |
| C13 | C12 | C20 | C21 | 139.2° | 142.5° |
| C13 | C12 | C20 | H201 | 99.9° | 23.2° |
| C13 | C12 | C20 | H202 | 19.2° | 98.3° |
| C13 | C12 | C23 | C22 | 141.9° | 156.7° |
| C13 | C12 | C23 | H231 | 21.0° | 85.0° |
| C13 | C12 | C23 | H232 | 98.0° | 38.4° |
| C20 | C12 | C13 | C14 | 175.3° | 173.7° |
| C20 | C12 | C13 | H131 | 65.3° | 66.3° |
| C20 | C12 | C13 | H132 | 55.3° | 53.7° |
| C12 | C20 | C21 | H201 | 120.9° | 119.3° |
| C12 | C20 | C21 | H202 | 120.0° | 119.2° |
| C12 | C20 | H201 | H202 | 120.7° | 121.4° |
| C12 | C20 | C21 | C22 | 10.4° | 0.0° |
| C12 | C20 | C21 | H211 | 110.4° | 119.2° |
| C12 | C20 | C21 | H212 | 130.4° | 119.3° |
| C20 | C12 | C23 | C22 | 21.8° | 37.9° |
| C20 | C12 | C23 | H231 | 99.1° | 156.3° |
| C20 | C12 | C23 | H232 | 141.8° | 80.3° |
| C23 | C12 | C13 | C14 | 67.5° | 58.8° |
| C23 | C12 | C13 | H131 | 51.9° | 178.8° |
| C23 | C12 | C13 | H132 | 172.5° | 61.2° |
| C23 | C12 | C20 | C21 | 19.9° | 23.6° |
| C23 | C12 | C20 | H201 | 140.8° | 95.7° |
| C23 | C12 | C20 | H202 | 100.1° | 142.8° |
| C12 | C23 | C22 | C21 | 15.5° | 37.9° |
| C12 | C23 | C22 | H231 | 120.9° | 118.3° |
| C12 | C23 | C22 | H232 | 120.0° | 118.3° |
| C12 | C23 | C22 | H221 | 105.3° | 156.6° |
| C12 | C23 | C22 | H222 | 135.5° | 80.7° |
| C12 | C23 | H231 | H232 | 120.6° | 123.4° |
| C14 | C13 | H131 | H132 | 119.6° | 120.0° |
| C13 | C14 | C15 | C19 | 179.9° | 179.7° |
| C13 | C14 | C15 | C16 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 0.0° | 0.3° |
| C13 | C14 | C19 | C18 | 179.9° | 180.0° |
| C13 | C14 | C19 | H19 | 0.0° | 0.1° |
| H131 | C13 | C14 | C15 | 149.4° | 147.8° |
| H131 | C13 | C14 | C19 | 30.6° | 31.9° |
| H132 | C13 | C14 | C15 | 28.8° | 27.7° |
| H132 | C13 | C14 | C19 | 151.2° | 151.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 0.1° | 0.5° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| C15 | C14 | C19 | C18 | 0.1° | 0.3° |
| C15 | C14 | C19 | H19 | 179.9° | 179.8° |
| C19 | C14 | C15 | C16 | 0.1° | 0.5° |
| C19 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.1° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C14 | C19 | C18 | H18 | 180.0° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C15 | C16 | C17 | H17 | 179.9° | 179.8° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.2° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| C21 | C20 | H201 | H202 | 120.6° | 121.4° |
| C20 | C21 | C22 | H211 | 120.8° | 119.2° |
| C20 | C21 | C22 | H212 | 120.0° | 119.3° |
| C20 | C21 | H211 | H212 | 120.5° | 121.5° |
| C20 | C21 | C22 | C23 | 3.1° | 23.6° |
| C20 | C21 | C22 | H221 | 117.7° | 142.3° |
| C20 | C21 | C22 | H222 | 123.1° | 95.1° |
| H201 | C20 | C21 | C22 | 131.3° | 119.3° |
| H201 | C20 | C21 | H211 | 10.5° | 0.1° |
| H201 | C20 | C21 | H212 | 108.7° | 121.4° |
| H202 | C20 | C21 | C22 | 109.6° | 119.3° |
| H202 | C20 | C21 | H211 | 129.6° | 121.5° |
| H202 | C20 | C21 | H212 | 10.4° | 0.0° |
| C22 | C21 | H211 | H212 | 120.6° | 121.4° |
| C21 | C22 | C23 | H221 | 120.8° | 118.6° |
| C21 | C22 | C23 | H222 | 120.0° | 118.6° |
| C21 | C22 | H221 | H222 | 120.6° | 122.6° |
| C21 | C22 | C23 | H231 | 105.5° | 156.2° |
| C21 | C22 | C23 | H232 | 135.5° | 80.4° |
| H211 | C21 | C22 | C23 | 123.8° | 95.6° |
| H211 | C21 | C22 | H221 | 3.1° | 23.0° |
| H211 | C21 | C22 | H222 | 116.1° | 145.7° |
| H212 | C21 | C22 | C23 | 117.0° | 142.9° |
| H212 | C21 | C22 | H221 | 122.3° | 98.4° |
| H212 | C21 | C22 | H222 | 3.1° | 24.2° |
| C23 | C22 | H221 | H222 | 120.5° | 122.7° |
| C22 | C23 | H231 | H232 | 120.6° | 123.3° |
| H221 | C22 | C23 | H231 | 133.8° | 85.1° |
| H221 | C22 | C23 | H232 | 14.7° | 38.3° |
| H222 | C22 | C23 | H231 | 14.6° | 37.6° |
| H222 | C22 | C23 | H232 | 104.5° | 161.0° |
