TKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C9 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.48Å | 1.46Å | Aromatic |
| O4 | C9 | doub | 1.22Å | 1.22Å | |
| C8 | N1 | sing | 1.47Å | 1.45Å | |
| C9 | O3 | sing | 1.35Å | 1.44Å | |
| C11 | N10 | sing | 1.35Å | 1.36Å | Aromatic |
| O3 | C3 | sing | 1.45Å | 1.43Å | |
| C7 | C6 | sing | 1.54Å | 1.55Å | |
| C7 | C1 | sing | 1.55Å | 1.54Å | |
| C6 | C5 | sing | 1.55Å | 1.55Å | |
| N1 | C5 | sing | 1.49Å | 1.44Å | |
| N1 | C1 | sing | 1.49Å | 1.45Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.47Å | Aromatic |
| C15 | N10 | sing | 1.38Å | 1.34Å | Aromatic |
| C15 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C12 | C11 | 130.5° | 126.8° |
| C9 | C12 | C16 | 121.9° | 126.8° |
| C12 | C9 | O4 | 126.5° | 119.9° |
| C12 | C9 | O3 | 112.1° | 120.0° |
| C11 | C12 | C16 | 107.5° | 106.4° |
| C12 | C11 | N10 | 109.3° | 109.8° |
| C12 | C11 | H11 | 125.3° | 125.1° |
| C12 | C16 | C15 | 103.9° | 105.9° |
| C12 | C16 | C17 | 134.9° | 134.0° |
| O4 | C9 | O3 | 121.2° | 120.0° |
| C8 | N1 | C5 | 122.7° | 111.0° |
| C8 | N1 | C1 | 124.5° | 111.0° |
| N1 | C8 | H81C | 109.5° | 109.5° |
| N1 | C8 | H82C | 109.5° | 109.4° |
| N1 | C8 | H83C | 109.5° | 109.5° |
| C9 | O3 | C3 | 119.3° | 117.0° |
| C11 | N10 | C15 | 111.1° | 110.4° |
| N10 | C11 | H11 | 125.3° | 125.1° |
| C11 | N10 | H10 | 124.4° | 124.8° |
| O3 | C3 | C4 | 105.6° | 109.4° |
| O3 | C3 | C2 | 108.8° | 109.5° |
| O3 | C3 | H3 | 113.5° | 109.4° |
| C6 | C7 | C1 | 105.1° | 104.9° |
| C7 | C6 | C5 | 106.5° | 104.8° |
| C6 | C7 | H71C | 110.9° | 110.3° |
| C6 | C7 | H72C | 111.8° | 110.3° |
| C7 | C6 | H61C | 110.5° | 110.4° |
| C7 | C6 | H62C | 111.1° | 110.4° |
| C7 | C1 | N1 | 94.8° | 104.2° |
| C7 | C1 | C2 | 114.5° | 107.8° |
| C1 | C7 | H71C | 111.0° | 110.4° |
| C1 | C7 | H72C | 111.9° | 110.4° |
| C7 | C1 | H1 | 115.7° | 112.2° |
| C6 | C5 | N1 | 94.0° | 104.2° |
| C6 | C5 | C4 | 114.3° | 107.8° |
| C5 | C6 | H61C | 110.5° | 110.3° |
| C5 | C6 | H62C | 111.2° | 110.4° |
| C6 | C5 | H5 | 116.5° | 112.2° |
| C5 | N1 | C1 | 111.3° | 103.5° |
| N1 | C5 | C4 | 110.1° | 107.2° |
| N1 | C5 | H5 | 120.3° | 112.3° |
| N1 | C1 | C2 | 109.5° | 107.2° |
| N1 | C1 | H1 | 120.2° | 112.3° |
| C5 | C4 | C3 | 112.9° | 108.9° |
| C4 | C5 | H5 | 102.1° | 112.6° |
| C5 | C4 | H41C | 108.3° | 109.6° |
| C5 | C4 | H42C | 107.5° | 109.6° |
| C4 | C3 | C2 | 112.6° | 109.7° |
| C4 | C3 | H3 | 109.8° | 109.4° |
| C3 | C4 | H41C | 108.3° | 109.6° |
| C3 | C4 | H42C | 107.6° | 109.5° |
| C1 | C2 | C3 | 112.8° | 108.9° |
| C2 | C1 | H1 | 102.6° | 112.6° |
| C1 | C2 | H21C | 108.3° | 109.6° |
| C1 | C2 | H22C | 107.6° | 109.5° |
| C2 | C3 | H3 | 106.6° | 109.4° |
| C3 | C2 | H21C | 108.4° | 109.6° |
| C3 | C2 | H22C | 107.6° | 109.5° |
| C18 | C13 | C21 | 120.7° | 120.7° |
| C13 | C18 | C17 | 121.2° | 120.2° |
| C18 | C13 | H13 | 119.7° | 119.6° |
| C13 | C18 | H18 | 119.4° | 119.9° |
| C13 | C21 | C15 | 119.7° | 119.9° |
| C21 | C13 | H13 | 119.7° | 119.7° |
| C13 | C21 | H21 | 120.1° | 120.0° |
| C16 | C15 | N10 | 108.2° | 107.5° |
| C16 | C15 | C21 | 118.3° | 119.3° |
| C15 | C16 | C17 | 121.3° | 120.1° |
| N10 | C15 | C21 | 133.5° | 133.2° |
| C15 | N10 | H10 | 124.4° | 124.8° |
| C15 | C21 | H21 | 120.1° | 120.1° |
| C16 | C17 | C18 | 118.7° | 119.7° |
| C16 | C17 | H17 | 120.6° | 120.2° |
| C17 | C18 | H18 | 119.4° | 119.9° |
| C18 | C17 | H17 | 120.7° | 120.1° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.4° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.5° |
| H71C | C7 | H72C | 106.2° | 110.4° |
| H61C | C6 | H62C | 107.2° | 110.4° |
| H41C | C4 | H42C | 112.2° | 109.7° |
| H21C | C2 | H22C | 112.1° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C12 | C11 | C16 | 175.9° | 179.8° |
| C12 | C9 | O4 | O3 | 174.9° | 180.0° |
| C9 | C12 | C11 | N10 | 177.1° | 180.0° |
| C12 | C9 | O3 | C3 | 173.2° | 180.0° |
| C9 | C12 | C16 | C15 | 177.3° | 180.0° |
| C9 | C12 | C16 | C17 | 3.4° | 0.0° |
| C9 | C12 | C11 | H11 | 2.9° | 0.0° |
| C11 | C12 | C9 | O4 | 177.8° | 180.0° |
| C11 | C12 | C9 | O3 | 6.9° | 0.0° |
| C12 | C11 | N10 | H11 | 180.0° | 180.0° |
| C11 | C12 | C16 | C15 | 0.9° | 0.2° |
| C12 | C11 | N10 | C15 | 0.9° | 0.1° |
| C11 | C12 | C16 | C17 | 179.7° | 179.8° |
| C12 | C11 | N10 | H10 | 179.0° | 180.0° |
| C16 | C12 | C9 | O4 | 6.8° | 0.3° |
| C16 | C12 | C9 | O3 | 168.5° | 179.7° |
| C16 | C12 | C11 | N10 | 1.1° | 0.2° |
| C12 | C16 | C15 | C17 | 179.5° | 180.0° |
| C12 | C16 | C15 | N10 | 0.4° | 0.1° |
| C12 | C16 | C15 | C21 | 179.0° | 179.9° |
| C12 | C16 | C17 | C18 | 179.6° | 179.9° |
| C16 | C12 | C11 | H11 | 178.9° | 179.8° |
| C12 | C16 | C17 | H17 | 0.4° | 0.0° |
| O4 | C9 | O3 | C3 | 2.5° | 0.0° |
| C8 | N1 | C1 | C7 | 112.8° | 77.5° |
| C8 | N1 | C5 | C6 | 113.6° | 77.5° |
| C8 | N1 | C5 | C1 | 166.7° | 119.1° |
| C8 | N1 | C5 | C4 | 128.7° | 168.4° |
| C8 | N1 | C1 | C2 | 129.1° | 168.3° |
| N1 | C8 | H81C | H82C | 120.0° | 120.0° |
| N1 | C8 | H81C | H83C | 120.0° | 120.0° |
| N1 | C8 | H82C | H83C | 120.0° | 120.0° |
| C8 | N1 | C1 | H1 | 10.8° | 44.2° |
| C8 | N1 | C5 | H5 | 10.4° | 44.2° |
| C9 | O3 | C3 | C4 | 153.9° | 150.0° |
| C9 | O3 | C3 | C2 | 84.9° | 89.7° |
| C9 | O3 | C3 | H3 | 33.6° | 30.2° |
| C11 | N10 | C15 | C16 | 0.3° | 0.0° |
| C11 | N10 | C15 | H10 | 180.0° | 179.9° |
| C11 | N10 | C15 | C21 | 179.5° | 179.8° |
| O3 | C3 | C4 | C5 | 76.0° | 66.1° |
| O3 | C3 | C4 | C2 | 118.6° | 120.1° |
| O3 | C3 | C4 | H3 | 122.7° | 119.8° |
| O3 | C3 | C2 | C1 | 73.9° | 66.0° |
| O3 | C3 | C2 | H3 | 122.8° | 119.9° |
| O3 | C3 | C4 | H41C | 44.0° | 53.7° |
| O3 | C3 | C4 | H42C | 165.5° | 174.1° |
| O3 | C3 | C2 | H21C | 166.1° | 174.1° |
| O3 | C3 | C2 | H22C | 44.7° | 53.8° |
| C6 | C7 | C1 | H71C | 120.0° | 118.8° |
| C6 | C7 | C1 | H72C | 121.6° | 118.8° |
| C7 | C6 | C5 | H61C | 120.0° | 118.9° |
| C7 | C6 | C5 | H62C | 121.2° | 118.9° |
| C7 | C6 | C5 | N1 | 28.2° | 25.2° |
| C6 | C7 | C1 | N1 | 27.9° | 25.1° |
| C7 | C6 | C5 | C4 | 86.0° | 88.5° |
| C6 | C7 | C1 | C2 | 86.1° | 88.5° |
| C6 | C7 | H71C | H72C | 121.7° | 122.2° |
| C7 | C6 | H61C | H62C | 121.2° | 122.3° |
| C6 | C7 | C1 | H1 | 154.9° | 146.9° |
| C7 | C6 | C5 | H5 | 155.1° | 146.9° |
| C1 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C1 | N1 | C5 | 53.6° | 41.6° |
| C7 | C1 | N1 | C2 | 118.1° | 114.1° |
| C7 | C1 | N1 | H1 | 123.6° | 121.7° |
| C7 | C1 | C2 | H1 | 126.2° | 124.4° |
| C7 | C1 | C2 | C3 | 52.1° | 47.6° |
| C1 | C7 | H71C | H72C | 121.8° | 122.3° |
| C1 | C7 | C6 | H61C | 120.1° | 118.8° |
| C1 | C7 | C6 | H62C | 121.1° | 118.9° |
| C7 | C1 | C2 | H21C | 172.2° | 167.4° |
| C7 | C1 | C2 | H22C | 66.4° | 72.2° |
| C6 | C5 | N1 | C4 | 117.7° | 114.1° |
| C6 | C5 | N1 | H5 | 124.0° | 121.7° |
| C6 | C5 | N1 | C1 | 53.1° | 41.6° |
| C6 | C5 | C4 | H5 | 126.7° | 124.3° |
| C6 | C5 | C4 | C3 | 51.6° | 47.6° |
| C5 | C6 | C7 | H71C | 120.1° | 118.9° |
| C5 | C6 | C7 | H72C | 121.6° | 118.8° |
| C5 | C6 | H61C | H62C | 121.2° | 122.3° |
| C6 | C5 | C4 | H41C | 68.4° | 72.2° |
| C6 | C5 | C4 | H42C | 170.1° | 167.4° |
| N1 | C5 | C4 | H5 | 128.9° | 124.0° |
| N1 | C5 | C4 | C3 | 52.7° | 64.0° |
| C5 | N1 | C1 | C2 | 64.5° | 72.6° |
| C5 | N1 | C8 | H81C | 116.6° | 60.0° |
| C5 | N1 | C8 | H82C | 3.4° | 180.0° |
| C5 | N1 | C8 | H83C | 123.4° | 60.0° |
| N1 | C5 | C6 | H61C | 148.2° | 144.0° |
| N1 | C5 | C6 | H62C | 92.9° | 93.7° |
| C5 | N1 | C1 | H1 | 177.2° | 163.3° |
| N1 | C5 | C4 | H41C | 172.7° | 176.1° |
| N1 | C5 | C4 | H42C | 65.8° | 55.7° |
| C1 | N1 | C5 | C4 | 64.6° | 72.6° |
| N1 | C1 | C2 | H1 | 128.8° | 123.9° |
| N1 | C1 | C2 | C3 | 52.9° | 64.1° |
| C1 | N1 | C8 | H81C | 78.5° | 54.4° |
| C1 | N1 | C8 | H82C | 161.5° | 65.6° |
| C1 | N1 | C8 | H83C | 41.5° | 174.5° |
| N1 | C1 | C7 | H71C | 92.1° | 93.7° |
| N1 | C1 | C7 | H72C | 149.5° | 144.0° |
| C1 | N1 | C5 | H5 | 177.1° | 163.2° |
| N1 | C1 | C2 | H21C | 67.2° | 55.8° |
| N1 | C1 | C2 | H22C | 171.4° | 176.1° |
| C5 | C4 | C3 | H41C | 120.0° | 119.9° |
| C5 | C4 | C3 | H42C | 118.5° | 119.8° |
| C5 | C4 | C3 | C2 | 42.6° | 54.0° |
| C5 | C4 | C3 | H3 | 161.2° | 174.1° |
| C4 | C5 | C6 | H61C | 34.0° | 30.3° |
| C4 | C5 | C6 | H62C | 152.8° | 152.6° |
| C5 | C4 | H41C | H42C | 118.6° | 120.3° |
| C4 | C3 | C2 | C1 | 42.8° | 54.0° |
| C4 | C3 | C2 | H3 | 120.4° | 120.1° |
| C3 | C4 | C5 | H5 | 178.3° | 172.0° |
| C3 | C4 | H41C | H42C | 118.6° | 120.3° |
| C4 | C3 | C2 | H21C | 77.1° | 65.8° |
| C4 | C3 | C2 | H22C | 161.4° | 173.8° |
| C1 | C2 | C3 | H21C | 120.0° | 119.9° |
| C1 | C2 | C3 | H22C | 118.6° | 119.8° |
| C1 | C2 | C3 | H3 | 163.3° | 174.1° |
| C2 | C1 | C7 | H71C | 153.9° | 152.6° |
| C2 | C1 | C7 | H72C | 35.6° | 30.3° |
| C1 | C2 | H21C | H22C | 118.6° | 120.3° |
| C3 | C2 | C1 | H1 | 178.3° | 171.9° |
| C2 | C3 | C4 | H41C | 162.6° | 173.8° |
| C2 | C3 | C4 | H42C | 75.9° | 65.8° |
| C3 | C2 | H21C | H22C | 118.6° | 120.3° |
| C18 | C13 | C21 | H13 | 180.0° | 179.9° |
| C18 | C13 | C21 | C15 | 0.0° | 0.0° |
| C13 | C18 | C17 | C16 | 1.0° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C21 | H21 | 180.0° | 180.0° |
| C13 | C18 | C17 | H17 | 179.0° | 179.9° |
| C13 | C21 | C15 | C16 | 0.7° | 0.0° |
| C13 | C21 | C15 | N10 | 179.8° | 179.8° |
| C13 | C21 | C15 | H21 | 180.0° | 180.0° |
| C21 | C13 | C18 | C17 | 0.8° | 0.0° |
| C21 | C13 | C18 | H18 | 179.2° | 180.0° |
| C16 | C15 | N10 | C21 | 179.2° | 179.8° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | N10 | H10 | 179.7° | 179.9° |
| C16 | C15 | C21 | H21 | 179.3° | 180.0° |
| C15 | C16 | C17 | H17 | 179.7° | 179.9° |
| N10 | C15 | C16 | C17 | 179.8° | 179.8° |
| C15 | N10 | C11 | H11 | 179.1° | 179.9° |
| N10 | C15 | C21 | H21 | 0.2° | 0.2° |
| C21 | C15 | C16 | C17 | 0.5° | 0.0° |
| C21 | C15 | N10 | H10 | 0.5° | 0.1° |
| C15 | C21 | C13 | H13 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.0° | 180.0° |
| C17 | C18 | C13 | H13 | 179.2° | 180.0° |
| H11 | C11 | N10 | H10 | 0.9° | 0.1° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
| H3 | C3 | C4 | H41C | 78.8° | 66.1° |
| H3 | C3 | C4 | H42C | 42.8° | 54.3° |
| H3 | C3 | C2 | H21C | 43.3° | 54.2° |
| H3 | C3 | C2 | H22C | 78.1° | 66.1° |
| H71C | C7 | C6 | H61C | 119.9° | 122.3° |
| H71C | C7 | C6 | H62C | 1.1° | 0.0° |
| H71C | C7 | C1 | H1 | 34.9° | 28.0° |
| H72C | C7 | C6 | H61C | 1.6° | 0.0° |
| H72C | C7 | C6 | H62C | 117.2° | 122.3° |
| H72C | C7 | C1 | H1 | 83.5° | 94.3° |
| H61C | C6 | C5 | H5 | 84.9° | 94.3° |
| H62C | C6 | C5 | H5 | 33.9° | 28.0° |
| H1 | C1 | C2 | H21C | 61.6° | 68.2° |
| H1 | C1 | C2 | H22C | 59.8° | 52.1° |
| H5 | C5 | C4 | H41C | 58.3° | 52.1° |
| H5 | C5 | C4 | H42C | 63.2° | 68.3° |
| H13 | C13 | C18 | H18 | 0.8° | 0.1° |
| H13 | C13 | C21 | H21 | 0.1° | 0.0° |
| H18 | C18 | C17 | H17 | 1.0° | 0.1° |
