TF7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | S1 | sing | 1.66Å | 1.80Å | |
| S1 | C2 | sing | 1.81Å | 1.70Å | |
| S1 | O13 | sing | 1.66Å | 1.80Å | |
| C14 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C20 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| N4 | C3 | sing | 1.47Å | 1.44Å | |
| C3 | C9 | sing | 1.51Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| N4 | HN4A | sing | 1.01Å | 1.00Å | |
| O10 | C9 | doub | 1.21Å | 1.25Å | |
| C9 | O11 | sing | 1.34Å | 1.25Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| N15 | C14 | sing | 1.46Å | 1.47Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C19 | N15 | sing | 1.35Å | 1.34Å | Aromatic |
| N16 | N15 | sing | 1.29Å | 1.40Å | Aromatic |
| N17 | N16 | doub | 1.29Å | 1.41Å | Aromatic |
| C18 | N17 | sing | 1.34Å | 1.36Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| S1 | HS1 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | S1 | C2 | 111.1° | 90.0° |
| O12 | S1 | O13 | 107.8° | 90.0° |
| S1 | O12 | HO12 | 109.5° | 114.0° |
| O12 | S1 | HS1 | 109.1° | 120.0° |
| C2 | S1 | O13 | 108.3° | 180.0° |
| S1 | C2 | C14 | 108.1° | 109.4° |
| S1 | C2 | C20 | 108.5° | 109.5° |
| S1 | C2 | C3 | 107.4° | 109.5° |
| C2 | S1 | HS1 | 108.6° | 90.0° |
| S1 | O13 | HO13 | 109.5° | 114.0° |
| O13 | S1 | HS1 | 111.9° | 90.0° |
| C14 | C2 | C20 | 110.1° | 109.5° |
| C14 | C2 | C3 | 113.6° | 109.5° |
| C2 | C14 | N15 | 113.8° | 109.5° |
| C2 | C14 | H14 | 108.1° | 109.5° |
| C2 | C14 | H14A | 108.1° | 109.4° |
| C20 | C2 | C3 | 109.0° | 109.5° |
| C2 | C20 | H20 | 109.5° | 109.5° |
| C2 | C20 | H20A | 109.5° | 109.5° |
| C2 | C20 | H20B | 109.5° | 109.5° |
| C2 | C3 | N4 | 111.6° | 109.5° |
| C2 | C3 | C9 | 111.2° | 109.4° |
| C2 | C3 | H3 | 106.7° | 109.5° |
| N4 | C3 | C9 | 109.1° | 109.5° |
| N4 | C3 | H3 | 108.9° | 109.5° |
| C3 | N4 | HN4 | 109.5° | 111.0° |
| C3 | N4 | HN4A | 109.5° | 111.0° |
| C9 | C3 | H3 | 109.2° | 109.4° |
| C3 | C9 | O10 | 119.2° | 120.0° |
| C3 | C9 | O11 | 117.3° | 120.1° |
| HN4 | N4 | HN4A | 109.4° | 111.0° |
| O10 | C9 | O11 | 123.4° | 120.0° |
| C9 | O11 | HO11 | 109.5° | 117.0° |
| N15 | C14 | H14 | 108.0° | 109.5° |
| N15 | C14 | H14A | 108.0° | 109.5° |
| C14 | N15 | C19 | 133.7° | 125.9° |
| C14 | N15 | N16 | 115.6° | 125.9° |
| H14 | C14 | H14A | 110.9° | 109.4° |
| C19 | N15 | N16 | 110.6° | 108.3° |
| N15 | C19 | C18 | 107.1° | 106.2° |
| N15 | C19 | H19 | 126.5° | 126.9° |
| N15 | N16 | N17 | 105.0° | 110.2° |
| N16 | N17 | C18 | 107.9° | 108.9° |
| N17 | C18 | C19 | 109.3° | 106.5° |
| N17 | C18 | H18 | 125.3° | 126.8° |
| C19 | C18 | H18 | 125.3° | 126.7° |
| C18 | C19 | H19 | 126.5° | 126.9° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | S1 | C2 | O13 | 118.3° | 169.4° |
| O12 | S1 | C2 | HS1 | 120.0° | 120.0° |
| O12 | S1 | O13 | HS1 | 120.0° | 120.0° |
| O12 | S1 | C2 | C14 | 46.7° | 76.7° |
| O12 | S1 | C2 | C20 | 72.6° | 43.3° |
| O12 | S1 | C2 | C3 | 169.6° | 163.3° |
| O12 | S1 | O13 | HO13 | 167.6° | 60.0° |
| C2 | S1 | O13 | HS1 | 119.6° | 49.4° |
| S1 | C2 | C14 | C20 | 118.4° | 120.0° |
| S1 | C2 | C14 | C3 | 119.0° | 120.0° |
| S1 | C2 | C20 | C3 | 116.6° | 120.0° |
| S1 | C2 | C3 | N4 | 74.4° | 65.1° |
| S1 | C2 | C3 | C9 | 47.7° | 55.0° |
| S1 | C2 | C3 | H3 | 166.8° | 174.9° |
| C2 | S1 | O12 | HO12 | 180.0° | 90.0° |
| C2 | S1 | O13 | HO13 | 72.0° | 130.6° |
| S1 | C2 | C14 | N15 | 87.6° | 65.0° |
| S1 | C2 | C14 | H14 | 32.4° | 55.1° |
| S1 | C2 | C14 | H14A | 152.5° | 175.0° |
| S1 | C2 | C20 | H20 | 180.0° | 60.0° |
| S1 | C2 | C20 | H20A | 60.0° | 180.0° |
| S1 | C2 | C20 | H20B | 60.0° | 60.0° |
| O13 | S1 | C2 | C14 | 165.0° | 92.8° |
| O13 | S1 | C2 | C20 | 45.7° | 147.3° |
| O13 | S1 | C2 | C3 | 72.1° | 27.2° |
| O13 | S1 | O12 | HO12 | 61.4° | 90.0° |
| C14 | C2 | C20 | C3 | 125.3° | 120.0° |
| C14 | C2 | C3 | N4 | 45.0° | 54.9° |
| C14 | C2 | C3 | C9 | 167.1° | 174.9° |
| C14 | C2 | C3 | H3 | 73.8° | 65.2° |
| C2 | C14 | N15 | H14 | 120.0° | 120.1° |
| C2 | C14 | N15 | H14A | 120.0° | 120.0° |
| C2 | C14 | H14 | H14A | 118.3° | 119.9° |
| C2 | C14 | N15 | C19 | 56.5° | 124.7° |
| C2 | C14 | N15 | N16 | 127.5° | 54.9° |
| C14 | C2 | C20 | H20 | 61.9° | 60.0° |
| C14 | C2 | C20 | H20A | 178.1° | 60.0° |
| C14 | C2 | C20 | H20B | 58.1° | 180.0° |
| C14 | C2 | S1 | HS1 | 73.3° | 43.3° |
| C20 | C2 | C3 | N4 | 168.2° | 174.9° |
| C20 | C2 | C3 | C9 | 69.7° | 65.0° |
| C20 | C2 | C3 | H3 | 49.4° | 54.8° |
| C20 | C2 | C14 | N15 | 30.8° | 55.0° |
| C20 | C2 | C14 | H14 | 150.8° | 175.1° |
| C20 | C2 | C14 | H14A | 89.2° | 65.0° |
| C2 | C20 | H20 | H20A | 120.0° | 120.1° |
| C2 | C20 | H20 | H20B | 120.0° | 120.0° |
| C2 | C20 | H20A | H20B | 120.0° | 120.0° |
| C20 | C2 | S1 | HS1 | 167.4° | 163.3° |
| C2 | C3 | N4 | C9 | 123.3° | 120.0° |
| C2 | C3 | N4 | H3 | 117.5° | 120.1° |
| C2 | C3 | C9 | H3 | 117.5° | 119.9° |
| C2 | C3 | N4 | HN4 | 180.0° | 66.4° |
| C2 | C3 | N4 | HN4A | 60.0° | 57.5° |
| C2 | C3 | C9 | O10 | 81.1° | 100.1° |
| C2 | C3 | C9 | O11 | 100.2° | 80.0° |
| C3 | C2 | C14 | N15 | 153.4° | 175.0° |
| C3 | C2 | C14 | H14 | 86.6° | 64.9° |
| C3 | C2 | C14 | H14A | 33.5° | 55.0° |
| C3 | C2 | C20 | H20 | 63.4° | 180.0° |
| C3 | C2 | C20 | H20A | 56.6° | 60.0° |
| C3 | C2 | C20 | H20B | 176.6° | 60.0° |
| C3 | C2 | S1 | HS1 | 49.6° | 76.6° |
| N4 | C3 | C9 | H3 | 118.9° | 120.0° |
| C3 | N4 | HN4 | HN4A | 120.0° | 124.0° |
| N4 | C3 | C9 | O10 | 42.5° | 20.0° |
| N4 | C3 | C9 | O11 | 136.2° | 160.0° |
| C9 | C3 | N4 | HN4 | 56.7° | 173.6° |
| C9 | C3 | N4 | HN4A | 176.7° | 62.5° |
| C3 | C9 | O10 | O11 | 178.6° | 180.0° |
| C3 | C9 | O11 | HO11 | 178.6° | 180.0° |
| H3 | C3 | N4 | HN4 | 62.5° | 53.7° |
| H3 | C3 | N4 | HN4A | 57.5° | 177.6° |
| H3 | C3 | C9 | O10 | 161.4° | 140.0° |
| H3 | C3 | C9 | O11 | 17.3° | 40.0° |
| O10 | C9 | O11 | HO11 | 0.0° | 0.0° |
| HO12 | O12 | S1 | HS1 | 60.3° | 180.0° |
| HO13 | O13 | S1 | HS1 | 47.6° | 180.0° |
| N15 | C14 | H14 | H14A | 118.2° | 120.0° |
| C14 | N15 | C19 | N16 | 176.1° | 179.6° |
| C14 | N15 | N16 | N17 | 179.6° | 179.9° |
| C14 | N15 | C19 | C18 | 178.3° | 180.0° |
| C14 | N15 | C19 | H19 | 1.6° | 0.3° |
| H14 | C14 | N15 | C19 | 63.5° | 4.6° |
| H14 | C14 | N15 | N16 | 112.5° | 175.0° |
| H14A | C14 | N15 | C19 | 176.5° | 115.3° |
| H14A | C14 | N15 | N16 | 7.5° | 65.1° |
| C19 | N15 | N16 | N17 | 2.7° | 0.3° |
| N15 | C19 | C18 | N17 | 0.8° | 0.4° |
| N15 | C19 | C18 | H19 | 180.0° | 179.6° |
| N15 | C19 | C18 | H18 | 179.2° | 179.8° |
| N15 | N16 | N17 | C18 | 2.1° | 0.1° |
| N16 | N15 | C19 | C18 | 2.2° | 0.4° |
| N16 | N15 | C19 | H19 | 177.8° | 180.0° |
| N16 | N17 | C18 | C19 | 0.9° | 0.2° |
| N16 | N17 | C18 | H18 | 179.1° | 180.0° |
| N17 | C18 | C19 | H18 | 180.0° | 179.8° |
| N17 | C18 | C19 | H19 | 179.2° | 180.0° |
| H18 | C18 | C19 | H19 | 0.8° | 0.2° |
| H20 | C20 | H20A | H20B | 120.0° | 119.9° |
