CT1
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 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| 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 | 1.55Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| O7 | C6 | doub | 1.21Å | 1.40Å | |
| N8 | C9 | sing | 1.35Å | 1.34Å | |
| N8 | C5 | sing | 1.46Å | 1.47Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | O10 | doub | 1.22Å | 1.21Å | |
| C9 | O11 | sing | 1.35Å | 1.33Å | |
| O11 | C12 | sing | 1.45Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | C20 | sing | 1.53Å | 1.56Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| 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 | 1.39Å | 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 | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.51Å | 1.56Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12A | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | C3 | 109.7° | 109.4° |
| C1 | C2 | H21 | 109.3° | 109.5° |
| C1 | C2 | H22 | 109.4° | 109.5° |
| H11 | C1 | H12A | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.4° | 109.6° |
| H12A | C1 | H13 | 109.5° | 109.5° |
| C3 | C2 | H21 | 109.3° | 109.5° |
| C3 | C2 | H22 | 109.4° | 109.4° |
| C2 | C3 | C4 | 109.6° | 109.4° |
| C2 | C3 | H31 | 109.4° | 109.5° |
| C2 | C3 | H32 | 109.4° | 109.4° |
| H21 | C2 | H22 | 109.7° | 109.5° |
| C4 | C3 | H31 | 109.4° | 109.5° |
| C4 | C3 | H32 | 109.4° | 109.5° |
| C3 | C4 | C5 | 110.2° | 109.4° |
| C3 | C4 | H41 | 109.1° | 109.5° |
| C3 | C4 | H42 | 109.2° | 109.5° |
| H31 | C3 | H32 | 109.6° | 109.5° |
| C5 | C4 | H41 | 109.1° | 109.5° |
| C5 | C4 | H42 | 109.2° | 109.4° |
| C4 | C5 | N8 | 108.3° | 109.5° |
| C4 | C5 | C6 | 108.1° | 109.5° |
| C4 | C5 | H5 | 111.0° | 109.5° |
| H41 | C4 | H42 | 110.0° | 109.5° |
| O7 | C6 | C5 | 109.0° | 120.0° |
| O7 | C6 | H6 | 125.5° | 120.1° |
| C9 | N8 | C5 | 120.4° | 120.0° |
| C9 | N8 | HN8 | 119.8° | 120.0° |
| N8 | C9 | O10 | 119.8° | 120.0° |
| N8 | C9 | O11 | 120.0° | 120.0° |
| C5 | N8 | HN8 | 119.8° | 120.0° |
| N8 | C5 | C6 | 109.2° | 109.5° |
| N8 | C5 | H5 | 110.0° | 109.5° |
| O10 | C9 | O11 | 120.2° | 120.0° |
| C9 | O11 | C12 | 113.4° | 120.0° |
| O11 | C12 | C13 | 109.5° | 109.5° |
| O11 | C12 | C20 | 108.6° | 109.5° |
| O11 | C12 | H12 | 109.6° | 109.5° |
| C13 | C12 | C20 | 108.0° | 109.5° |
| C13 | C12 | H12 | 110.2° | 109.5° |
| C12 | C13 | C14 | 111.6° | 109.5° |
| C12 | C13 | H131 | 108.3° | 109.4° |
| C12 | C13 | H132 | 108.8° | 109.5° |
| C20 | C12 | H12 | 111.0° | 109.5° |
| C12 | C20 | C21 | 109.1° | 109.5° |
| C12 | C20 | C22 | 110.6° | 109.5° |
| C12 | C20 | H20 | 108.9° | 109.4° |
| C14 | C13 | H131 | 108.3° | 109.5° |
| C14 | C13 | H132 | 108.8° | 109.5° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | C19 | 120.3° | 120.0° |
| H131 | C13 | H132 | 111.1° | 109.4° |
| C15 | C14 | C19 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C14 | C19 | C18 | 120.2° | 120.0° |
| C14 | C19 | H19 | 119.9° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | H19 | 119.9° | 119.9° |
| C21 | C20 | C22 | 109.2° | 109.5° |
| C21 | C20 | H20 | 110.3° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.4° |
| C20 | C21 | H212 | 109.4° | 109.4° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C22 | C20 | H20 | 108.7° | 109.5° |
| C20 | C22 | H221 | 109.4° | 109.5° |
| C20 | C22 | H222 | 109.4° | 109.5° |
| C20 | C22 | H223 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.6° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.4° | 109.4° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| C5 | C6 | H6 | 125.5° | 120.0° |
| C6 | C5 | H5 | 110.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12A | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12A | H13 | 120.1° | 120.0° |
| C1 | C2 | C3 | H21 | 119.9° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 119.9° |
| C1 | C2 | H21 | H22 | 119.9° | 120.0° |
| C1 | C2 | C3 | C4 | 95.2° | 180.0° |
| C1 | C2 | C3 | H31 | 24.7° | 60.0° |
| C1 | C2 | C3 | H32 | 144.8° | 60.0° |
| H11 | C1 | H12A | H13 | 119.9° | 120.1° |
| H11 | C1 | C2 | C3 | 70.5° | 60.0° |
| H11 | C1 | C2 | H21 | 49.3° | 180.0° |
| H11 | C1 | C2 | H22 | 169.4° | 59.9° |
| H12A | C1 | C2 | C3 | 49.4° | 180.0° |
| H12A | C1 | C2 | H21 | 169.3° | 60.0° |
| H12A | C1 | C2 | H22 | 70.6° | 60.0° |
| H13 | C1 | C2 | C3 | 169.5° | 60.1° |
| H13 | C1 | C2 | H21 | 70.6° | 59.9° |
| H13 | C1 | C2 | H22 | 49.5° | 180.0° |
| C3 | C2 | H21 | H22 | 119.9° | 120.0° |
| C2 | C3 | C4 | H31 | 120.0° | 120.0° |
| C2 | C3 | C4 | H32 | 120.0° | 119.9° |
| C2 | C3 | H31 | H32 | 120.0° | 119.9° |
| C2 | C3 | C4 | C5 | 150.4° | NaN° |
| C2 | C3 | C4 | H41 | 30.7° | 60.0° |
| C2 | C3 | C4 | H42 | 89.6° | 60.0° |
| H21 | C2 | C3 | C4 | 144.9° | 60.0° |
| H21 | C2 | C3 | H31 | 95.2° | 180.0° |
| H21 | C2 | C3 | H32 | 24.9° | 60.0° |
| H22 | C2 | C3 | C4 | 24.8° | 60.1° |
| H22 | C2 | C3 | H31 | 144.7° | 60.0° |
| H22 | C2 | C3 | H32 | 95.2° | 180.0° |
| C4 | C3 | H31 | H32 | 120.0° | 120.1° |
| C3 | C4 | C5 | H41 | 119.7° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 119.8° | 120.1° |
| C3 | C4 | C5 | N8 | 60.1° | 65.0° |
| C3 | C4 | C5 | C6 | 178.3° | 175.0° |
| C3 | C4 | C5 | H5 | 60.8° | 55.1° |
| H31 | C3 | C4 | C5 | 89.6° | 60.0° |
| H31 | C3 | C4 | H41 | 150.7° | 180.0° |
| H31 | C3 | C4 | H42 | 30.4° | 60.0° |
| H32 | C3 | C4 | C5 | 30.4° | 60.1° |
| H32 | C3 | C4 | H41 | 89.3° | 59.9° |
| H32 | C3 | C4 | H42 | 150.4° | 179.9° |
| C5 | C4 | H41 | H42 | 119.8° | 120.0° |
| C4 | C5 | C6 | O7 | 40.2° | 120.0° |
| C4 | C5 | N8 | C9 | 137.5° | 155.0° |
| C4 | C5 | N8 | C6 | 117.5° | 120.0° |
| C4 | C5 | N8 | H5 | 121.5° | 120.0° |
| C4 | C5 | N8 | HN8 | 42.5° | 24.9° |
| C4 | C5 | C6 | H5 | 121.5° | 120.0° |
| C4 | C5 | C6 | H6 | 139.8° | 59.9° |
| H41 | C4 | C5 | N8 | 59.7° | 175.0° |
| H41 | C4 | C5 | C6 | 58.5° | 55.0° |
| H41 | C4 | C5 | H5 | 179.5° | 65.0° |
| H42 | C4 | C5 | N8 | 180.0° | 55.0° |
| H42 | C4 | C5 | C6 | 61.8° | 65.0° |
| H42 | C4 | C5 | H5 | 59.2° | 175.1° |
| O7 | C6 | C5 | N8 | 157.9° | 0.0° |
| O7 | C6 | C5 | H6 | 180.0° | 179.9° |
| O7 | C6 | C5 | H5 | 81.3° | 120.1° |
| C9 | N8 | C5 | HN8 | 180.0° | 179.9° |
| N8 | C9 | O10 | O11 | 179.9° | 180.0° |
| N8 | C9 | O11 | C12 | 179.7° | 180.0° |
| C9 | N8 | C5 | C6 | 105.0° | 85.0° |
| C9 | N8 | C5 | H5 | 16.0° | 34.9° |
| C5 | N8 | C9 | O10 | 8.3° | 0.0° |
| C5 | N8 | C9 | O11 | 171.8° | 180.0° |
| N8 | C5 | C6 | H5 | 120.9° | 120.0° |
| N8 | C5 | C6 | H6 | 22.1° | 179.9° |
| HN8 | N8 | C9 | O10 | 171.7° | 179.9° |
| HN8 | N8 | C9 | O11 | 8.2° | 0.1° |
| HN8 | N8 | C5 | C6 | 75.1° | 95.1° |
| HN8 | N8 | C5 | H5 | 164.0° | 145.0° |
| O10 | C9 | O11 | C12 | 0.4° | 0.0° |
| C9 | O11 | C12 | C13 | 120.6° | 150.0° |
| C9 | O11 | C12 | C20 | 121.7° | 90.0° |
| C9 | O11 | C12 | H12 | 0.3° | 30.0° |
| O11 | C12 | C13 | C20 | 118.1° | 120.0° |
| O11 | C12 | C13 | H12 | 120.6° | 120.0° |
| O11 | C12 | C20 | H12 | 120.5° | 120.0° |
| O11 | C12 | C13 | C14 | 59.4° | 65.0° |
| O11 | C12 | C13 | H131 | 59.8° | 175.0° |
| O11 | C12 | C13 | H132 | 179.4° | 55.0° |
| O11 | C12 | C20 | C21 | 47.6° | 60.0° |
| O11 | C12 | C20 | C22 | 72.6° | 60.0° |
| O11 | C12 | C20 | H20 | 168.0° | 180.0° |
| C13 | C12 | C20 | H12 | 120.9° | 120.0° |
| C12 | C13 | C14 | H131 | 119.1° | 120.0° |
| C12 | C13 | C14 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H132 | 119.4° | 119.9° |
| C12 | C13 | C14 | C15 | 91.6° | 90.3° |
| C12 | C13 | C14 | C19 | 88.5° | 90.0° |
| C13 | C12 | C20 | C21 | 71.0° | 180.0° |
| C13 | C12 | C20 | C22 | 168.8° | 60.0° |
| C13 | C12 | C20 | H20 | 49.4° | 60.0° |
| C20 | C12 | C13 | C14 | 177.4° | 175.0° |
| C20 | C12 | C13 | H131 | 58.3° | 55.0° |
| C20 | C12 | C13 | H132 | 62.5° | 65.0° |
| C12 | C20 | C21 | C22 | 121.0° | 120.0° |
| C12 | C20 | C21 | H20 | 119.5° | 120.0° |
| C12 | C20 | C22 | H20 | 119.5° | 120.0° |
| C12 | C20 | C21 | H211 | 48.5° | 180.0° |
| C12 | C20 | C21 | H212 | 71.5° | 60.1° |
| C12 | C20 | C21 | H213 | 168.5° | 60.0° |
| C12 | C20 | C22 | H221 | 33.1° | 59.9° |
| C12 | C20 | C22 | H222 | 153.1° | 180.0° |
| C12 | C20 | C22 | H223 | 86.9° | 60.0° |
| H12 | C12 | C13 | C14 | 61.2° | 55.0° |
| H12 | C12 | C13 | H131 | 179.7° | 65.0° |
| H12 | C12 | C13 | H132 | 58.8° | 175.0° |
| H12 | C12 | C20 | C21 | 168.1° | 60.0° |
| H12 | C12 | C20 | C22 | 47.9° | 180.0° |
| H12 | C12 | C20 | H20 | 71.5° | 60.0° |
| C14 | C13 | H131 | H132 | 119.4° | 120.0° |
| C13 | C14 | C15 | C19 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 179.9° | 179.8° |
| C13 | C14 | C15 | H15 | 0.0° | 0.2° |
| C13 | C14 | C19 | C18 | 180.0° | 180.0° |
| C13 | C14 | C19 | H19 | 0.0° | 0.0° |
| H131 | C13 | C14 | C15 | 149.3° | 149.7° |
| H131 | C13 | C14 | C19 | 30.7° | 30.0° |
| H132 | C13 | C14 | C15 | 28.4° | 29.7° |
| H132 | C13 | C14 | C19 | 151.5° | 150.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.6° |
| C14 | C15 | C16 | C17 | 0.2° | 0.4° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C14 | C19 | C18 | 0.0° | 0.2° |
| C15 | C14 | C19 | H19 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 0.0° | 0.5° |
| C19 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.1° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C14 | C19 | C18 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H17 | 179.8° | 179.8° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 179.8° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| C21 | C20 | C22 | H20 | 120.4° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 119.9° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C20 | C22 | H221 | 153.2° | 179.9° |
| C21 | C20 | C22 | H222 | 86.8° | 60.0° |
| C21 | C20 | C22 | H223 | 33.2° | 60.0° |
| C22 | C20 | C21 | H211 | 169.5° | 60.0° |
| C22 | C20 | C21 | H212 | 49.6° | 179.9° |
| C22 | C20 | C21 | H213 | 70.5° | 60.1° |
| C20 | C22 | H221 | H222 | 120.0° | 120.1° |
| C20 | C22 | H221 | H223 | 120.0° | 119.9° |
| C20 | C22 | H222 | H223 | 120.0° | 120.0° |
| H20 | C20 | C21 | H211 | 71.0° | 60.0° |
| H20 | C20 | C21 | H212 | 169.0° | 59.9° |
| H20 | C20 | C21 | H213 | 49.0° | 179.9° |
| H20 | C20 | C22 | H221 | 86.4° | 60.0° |
| H20 | C20 | C22 | H222 | 33.6° | 60.0° |
| H20 | C20 | C22 | H223 | 153.6° | 179.9° |
| H211 | C21 | H212 | H213 | 120.0° | 120.1° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 98.8° | 60.0° |
