TFL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | C7 | doub | 1.40Å | 1.53Å | Aromatic |
| C2 | N2 | sing | 1.41Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.48Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.53Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.54Å | Aromatic |
| C5 | C8 | sing | 1.44Å | 1.58Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.56Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | N1 | doub | 1.32Å | 1.47Å | Aromatic |
| C8 | S1 | sing | 1.71Å | 1.86Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| N1 | C17 | sing | 1.45Å | 1.50Å | |
| C9 | C10 | sing | 1.39Å | 1.45Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.50Å | Aromatic |
| S1 | C10 | sing | 1.73Å | 1.88Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.49Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.54Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.51Å | |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O3 | HA | sing | 0.97Å | 0.95Å | |
| N2 | C15 | sing | 1.45Å | 1.51Å | |
| N2 | C16 | sing | 1.45Å | 1.57Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C7 | 118.0° | 120.0° |
| C3 | C2 | N2 | 113.2° | 120.0° |
| C2 | C3 | C4 | 122.2° | 120.0° |
| C2 | C3 | H3 | 118.9° | 120.6° |
| C7 | C2 | N2 | 128.8° | 120.0° |
| C2 | C7 | C6 | 120.7° | 120.0° |
| C2 | C7 | H7 | 119.6° | 120.5° |
| C2 | N2 | C15 | 123.6° | 120.5° |
| C2 | N2 | C16 | 120.0° | 120.4° |
| C4 | C3 | H3 | 118.9° | 119.4° |
| C3 | C4 | C5 | 124.8° | 120.1° |
| C3 | C4 | H4 | 117.6° | 119.2° |
| C5 | C4 | H4 | 117.6° | 120.7° |
| C4 | C5 | C6 | 113.8° | 119.8° |
| C4 | C5 | C8 | 121.7° | 120.1° |
| C6 | C5 | C8 | 124.4° | 120.2° |
| C5 | C6 | C7 | 120.5° | 120.1° |
| C5 | C6 | H6 | 119.8° | 120.7° |
| C5 | C8 | N1 | 130.3° | 127.2° |
| C5 | C8 | S1 | 118.3° | 121.5° |
| C7 | C6 | H6 | 119.8° | 119.1° |
| C6 | C7 | H7 | 119.6° | 119.5° |
| N1 | C8 | S1 | 111.5° | 111.3° |
| C8 | N1 | C9 | 111.5° | 115.1° |
| C8 | N1 | C17 | 126.8° | 122.2° |
| C8 | S1 | C10 | 90.5° | 92.0° |
| C9 | N1 | C17 | 121.7° | 122.8° |
| N1 | C9 | C10 | 118.6° | 112.7° |
| N1 | C9 | C14 | 119.4° | 126.3° |
| N1 | C17 | H171 | 126.8° | 108.9° |
| N1 | C17 | H172 | 106.1° | 110.4° |
| N1 | C17 | H173 | 106.1° | 109.7° |
| C10 | C9 | C14 | 121.9° | 120.9° |
| C9 | C10 | S1 | 107.9° | 108.9° |
| C9 | C10 | C11 | 117.7° | 121.2° |
| C9 | C14 | C13 | 122.6° | 118.1° |
| C9 | C14 | H14 | 118.7° | 122.1° |
| S1 | C10 | C11 | 134.5° | 129.9° |
| C10 | C11 | C12 | 117.8° | 117.8° |
| C10 | C11 | H11 | 121.1° | 121.2° |
| C12 | C11 | H11 | 121.1° | 121.0° |
| C11 | C12 | C13 | 123.1° | 121.1° |
| C11 | C12 | O3 | 127.4° | 119.3° |
| C13 | C12 | O3 | 109.5° | 119.5° |
| C12 | C13 | C14 | 116.9° | 120.9° |
| C12 | C13 | H13 | 121.5° | 120.0° |
| C12 | O3 | HA | 127.4° | 110.1° |
| C14 | C13 | H13 | 121.6° | 119.2° |
| C13 | C14 | H14 | 118.7° | 119.8° |
| C15 | N2 | C16 | 116.4° | 119.2° |
| N2 | C15 | H151 | 123.6° | 110.1° |
| N2 | C15 | H152 | 107.2° | 110.2° |
| N2 | C15 | H153 | 107.2° | 110.2° |
| N2 | C16 | H161 | 120.0° | 110.1° |
| N2 | C16 | H162 | 108.4° | 110.2° |
| N2 | C16 | H163 | 108.5° | 110.2° |
| H151 | C15 | H152 | 107.2° | 108.8° |
| H151 | C15 | H153 | 107.2° | 108.8° |
| H152 | C15 | H153 | 102.5° | 108.7° |
| H161 | C16 | H162 | 108.4° | 108.8° |
| H161 | C16 | H163 | 108.4° | 108.8° |
| H162 | C16 | H163 | 101.5° | 108.7° |
| H171 | C17 | H172 | 106.1° | 109.5° |
| H171 | C17 | H173 | 106.1° | 109.7° |
| H172 | C17 | H173 | 103.3° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C7 | N2 | 179.7° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.9° | 0.1° |
| C3 | C2 | C7 | H7 | 179.1° | 180.0° |
| C3 | C2 | N2 | C15 | 179.1° | 30.0° |
| C3 | C2 | N2 | C16 | 0.2° | 150.6° |
| C7 | C2 | C3 | C4 | 1.0° | 0.0° |
| C7 | C2 | C3 | H3 | 179.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 179.7° | 179.9° |
| C7 | C2 | N2 | C15 | 0.6° | 150.0° |
| C7 | C2 | N2 | C16 | 179.5° | 29.4° |
| N2 | C2 | C3 | C4 | 178.7° | 179.9° |
| N2 | C2 | C3 | H3 | 1.3° | 0.1° |
| N2 | C2 | C7 | C6 | 178.8° | 180.0° |
| N2 | C2 | C7 | H7 | 1.2° | 0.1° |
| C2 | N2 | C15 | C16 | 179.0° | 179.4° |
| C2 | N2 | C15 | H151 | 180.0° | 165.6° |
| C2 | N2 | C15 | H152 | 54.7° | 74.3° |
| C2 | N2 | C15 | H153 | 54.7° | 45.6° |
| C2 | N2 | C16 | H161 | 180.0° | 141.2° |
| C2 | N2 | C16 | H162 | 54.7° | 21.2° |
| C2 | N2 | C16 | H163 | 54.7° | 98.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C8 | 178.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 179.9° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| C4 | C5 | C6 | C8 | 179.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C4 | C5 | C8 | N1 | 0.4° | 90.0° |
| C4 | C5 | C8 | S1 | 179.2° | 90.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C8 | 1.2° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C5 | C8 | N1 | 179.3° | 90.0° |
| C6 | C5 | C8 | S1 | 0.3° | 89.9° |
| C8 | C5 | C6 | C7 | 178.7° | 179.9° |
| C8 | C5 | C6 | H6 | 1.3° | 0.1° |
| C5 | C8 | N1 | S1 | 179.6° | 179.9° |
| C5 | C8 | N1 | C9 | 179.5° | 180.0° |
| C5 | C8 | N1 | C17 | 0.4° | 0.1° |
| C5 | C8 | S1 | C10 | 179.3° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.2° |
| C8 | N1 | C9 | C17 | 179.9° | 179.9° |
| C8 | N1 | C9 | C10 | 0.3° | 0.0° |
| C8 | N1 | C9 | C14 | 179.3° | 180.0° |
| N1 | C8 | S1 | C10 | 0.4° | 0.0° |
| C8 | N1 | C17 | H171 | 180.0° | 164.7° |
| C8 | N1 | C17 | H172 | 54.7° | 44.5° |
| C8 | N1 | C17 | H173 | 54.7° | 75.2° |
| S1 | C8 | N1 | C9 | 0.1° | 0.0° |
| S1 | C8 | N1 | C17 | 180.0° | 180.0° |
| C8 | S1 | C10 | C9 | 0.6° | 0.0° |
| C8 | S1 | C10 | C11 | 180.0° | 180.0° |
| N1 | C9 | C10 | C14 | 178.9° | 180.0° |
| N1 | C9 | C10 | S1 | 0.6° | 0.0° |
| N1 | C9 | C10 | C11 | 179.8° | 180.0° |
| N1 | C9 | C14 | C13 | 179.7° | 180.0° |
| N1 | C9 | C14 | H14 | 0.3° | 0.0° |
| C9 | N1 | C17 | H171 | 0.1° | 15.2° |
| C9 | N1 | C17 | H172 | 125.2° | 135.4° |
| C9 | N1 | C17 | H173 | 125.4° | 104.9° |
| C17 | N1 | C9 | C10 | 179.6° | 179.9° |
| C17 | N1 | C9 | C14 | 0.7° | 0.1° |
| N1 | C17 | H171 | H172 | 125.3° | 120.8° |
| N1 | C17 | H171 | H173 | 125.2° | 120.1° |
| N1 | C17 | H172 | H173 | 111.4° | 120.4° |
| C9 | C10 | S1 | C11 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C9 | C10 | C11 | H11 | 179.2° | 180.0° |
| C10 | C9 | C14 | C13 | 0.8° | 0.0° |
| C10 | C9 | C14 | H14 | 179.1° | 180.0° |
| C14 | C9 | C10 | S1 | 179.5° | 180.0° |
| C14 | C9 | C10 | C11 | 0.9° | 0.0° |
| C9 | C14 | C13 | C12 | 0.6° | 0.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | H13 | 179.4° | 180.0° |
| S1 | C10 | C11 | C12 | 179.8° | 180.0° |
| S1 | C10 | C11 | H11 | 0.2° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | O3 | 179.6° | 180.0° |
| C11 | C12 | C13 | O3 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | H13 | 179.5° | 180.0° |
| C11 | C12 | O3 | HA | 180.0° | 96.9° |
| H11 | C11 | C12 | C13 | 179.4° | 180.0° |
| H11 | C11 | C12 | O3 | 0.4° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C12 | O3 | HA | 0.2° | 83.1° |
| O3 | C12 | C13 | C14 | 179.7° | 180.0° |
| O3 | C12 | C13 | H13 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.0° |
| N2 | C15 | H151 | H152 | 125.3° | 120.9° |
| N2 | C15 | H151 | H153 | 125.3° | 120.9° |
| N2 | C15 | H152 | H153 | 112.7° | 120.9° |
| C15 | N2 | C16 | H161 | 1.0° | 39.4° |
| C15 | N2 | C16 | H162 | 126.3° | 159.4° |
| C15 | N2 | C16 | H163 | 124.3° | 80.6° |
| C16 | N2 | C15 | H151 | 1.0° | 15.0° |
| C16 | N2 | C15 | H152 | 124.3° | 105.1° |
| C16 | N2 | C15 | H153 | 126.3° | 135.0° |
| N2 | C16 | H161 | H162 | 125.3° | 120.9° |
| N2 | C16 | H161 | H163 | 125.3° | 120.9° |
| N2 | C16 | H162 | H163 | 114.1° | 120.9° |
| H151 | C15 | H152 | H153 | 112.7° | 118.3° |
| H161 | C16 | H162 | H163 | 114.1° | 118.3° |
| H171 | C17 | H172 | H173 | 111.4° | 119.8° |
