Z71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.48Å | |
| C1 | S5 | sing | 1.76Å | 1.77Å | Aromatic |
| N7 | C2 | sing | 1.39Å | 1.38Å | |
| C2 | N3 | sing | 1.31Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | N8 | sing | 1.38Å | 1.38Å | |
| C4 | S5 | sing | 1.71Å | 1.78Å | Aromatic |
| O9 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N20 | sing | 1.35Å | 1.36Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| N8 | C13 | sing | 1.40Å | 1.32Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C11 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | S16 | sing | 1.76Å | 1.76Å | |
| C12 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O17 | S16 | doub | 1.42Å | 1.47Å | |
| S16 | O19 | doub | 1.42Å | 1.49Å | |
| S16 | N18 | sing | 1.66Å | 1.70Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| N18 | HN1A | sing | 0.97Å | 1.00Å | |
| N20 | C24 | sing | 1.40Å | 1.42Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C26 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | F27 | sing | 1.35Å | 1.34Å | |
| C24 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.39Å | 1.44Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| F28 | C26 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 129.1° | 126.2° |
| C2 | C1 | S5 | 111.5° | 107.7° |
| C1 | C2 | N7 | 125.6° | 123.1° |
| C1 | C2 | N3 | 114.2° | 113.7° |
| C6 | C1 | S5 | 119.4° | 126.1° |
| C1 | C6 | O9 | 118.2° | 120.0° |
| C1 | C6 | N20 | 117.8° | 120.0° |
| C1 | S5 | C4 | 87.6° | 90.5° |
| N7 | C2 | N3 | 120.2° | 123.2° |
| C2 | N7 | HN7 | 109.5° | 120.0° |
| C2 | N7 | HN7A | 109.4° | 120.0° |
| C2 | N3 | C4 | 112.5° | 117.3° |
| N3 | C4 | N8 | 120.9° | 124.6° |
| N3 | C4 | S5 | 114.3° | 110.8° |
| N8 | C4 | S5 | 124.8° | 124.6° |
| C4 | N8 | C13 | 136.0° | 120.0° |
| C4 | N8 | HN8 | 112.0° | 120.0° |
| O9 | C6 | N20 | 123.9° | 120.0° |
| C6 | N20 | C24 | 128.0° | 120.0° |
| C6 | N20 | HN20 | 116.0° | 120.1° |
| HN7 | N7 | HN7A | 109.5° | 119.9° |
| C13 | N8 | HN8 | 112.0° | 120.0° |
| N8 | C13 | C12 | 119.8° | 120.1° |
| N8 | C13 | C14 | 119.9° | 120.1° |
| C11 | C10 | C15 | 121.6° | 120.1° |
| C11 | C10 | S16 | 119.5° | 119.9° |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C10 | C11 | H11 | 120.2° | 119.9° |
| C15 | C10 | S16 | 118.8° | 120.0° |
| C10 | C15 | C14 | 118.7° | 120.1° |
| C10 | C15 | H15 | 120.6° | 119.9° |
| C10 | S16 | O17 | 106.6° | 106.4° |
| C10 | S16 | O19 | 106.4° | 106.4° |
| C10 | S16 | N18 | 107.2° | 107.2° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | C13 | 119.2° | 119.9° |
| C11 | C12 | H12 | 120.4° | 120.0° |
| C13 | C12 | H12 | 120.4° | 120.1° |
| C12 | C13 | C14 | 120.2° | 119.9° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C15 | C14 | H14 | 119.7° | 120.1° |
| C14 | C15 | H15 | 120.6° | 120.0° |
| O17 | S16 | O19 | 118.8° | 123.1° |
| O17 | S16 | N18 | 109.0° | 106.4° |
| O19 | S16 | N18 | 108.3° | 106.4° |
| S16 | N18 | HN18 | 109.5° | 120.0° |
| S16 | N18 | HN1A | 109.5° | 120.0° |
| HN18 | N18 | HN1A | 109.5° | 120.0° |
| C24 | N20 | HN20 | 116.0° | 119.9° |
| N20 | C24 | C23 | 117.8° | 120.0° |
| N20 | C24 | C25 | 122.9° | 120.1° |
| C26 | C21 | C22 | 119.9° | 120.1° |
| C26 | C21 | H21 | 120.0° | 120.0° |
| C21 | C26 | C25 | 119.8° | 120.1° |
| C21 | C26 | F28 | 120.7° | 119.9° |
| C22 | C21 | H21 | 120.0° | 119.9° |
| C21 | C22 | C23 | 120.4° | 120.1° |
| C21 | C22 | F27 | 119.6° | 120.0° |
| C23 | C22 | F27 | 120.0° | 119.9° |
| C22 | C23 | C24 | 119.6° | 119.9° |
| C22 | C23 | H23 | 120.2° | 120.0° |
| C24 | C23 | H23 | 120.2° | 120.1° |
| C23 | C24 | C25 | 119.3° | 120.0° |
| C24 | C25 | C26 | 121.0° | 119.9° |
| C24 | C25 | H25 | 119.5° | 120.0° |
| C26 | C25 | H25 | 119.5° | 120.1° |
| C25 | C26 | F28 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S5 | 179.4° | 179.7° |
| C1 | C2 | N7 | N3 | 179.2° | 179.9° |
| C1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | C1 | S5 | C4 | 0.8° | 0.3° |
| C2 | C1 | C6 | O9 | 3.6° | 0.3° |
| C2 | C1 | C6 | N20 | 176.7° | 179.7° |
| C1 | C2 | N7 | HN7 | 179.2° | 0.1° |
| C1 | C2 | N7 | HN7A | 60.8° | 180.0° |
| C6 | C1 | C2 | N7 | 0.2° | 0.1° |
| C6 | C1 | C2 | N3 | 179.1° | 180.0° |
| C6 | C1 | S5 | C4 | 178.8° | 179.9° |
| C1 | C6 | O9 | N20 | 179.6° | 179.9° |
| C1 | C6 | N20 | C24 | 179.8° | 174.9° |
| C1 | C6 | N20 | HN20 | 0.2° | 5.0° |
| S5 | C1 | C2 | N7 | 179.7° | 179.8° |
| S5 | C1 | C2 | N3 | 0.4° | 0.3° |
| C1 | S5 | C4 | N3 | 1.1° | 0.3° |
| C1 | S5 | C4 | N8 | 176.9° | 179.9° |
| S5 | C1 | C6 | O9 | 175.8° | 180.0° |
| S5 | C1 | C6 | N20 | 3.8° | 0.0° |
| N7 | C2 | N3 | C4 | 178.9° | 179.9° |
| C2 | N7 | HN7 | HN7A | 120.0° | 179.9° |
| C2 | N3 | C4 | N8 | 177.0° | 180.0° |
| C2 | N3 | C4 | S5 | 1.1° | 0.2° |
| N3 | C2 | N7 | HN7 | 0.0° | 180.0° |
| N3 | C2 | N7 | HN7A | 120.0° | 0.1° |
| N3 | C4 | N8 | S5 | 177.9° | 179.8° |
| N3 | C4 | N8 | C13 | 174.5° | 6.3° |
| N3 | C4 | N8 | HN8 | 5.5° | 173.8° |
| C4 | N8 | C13 | HN8 | 180.0° | 179.9° |
| C4 | N8 | C13 | C12 | 161.3° | 31.3° |
| C4 | N8 | C13 | C14 | 22.6° | 148.7° |
| S5 | C4 | N8 | C13 | 3.4° | 173.5° |
| S5 | C4 | N8 | HN8 | 176.6° | 6.4° |
| O9 | C6 | N20 | C24 | 0.6° | 5.1° |
| O9 | C6 | N20 | HN20 | 179.4° | 174.9° |
| C6 | N20 | C24 | HN20 | 180.0° | 179.9° |
| C6 | N20 | C24 | C23 | 155.8° | 33.7° |
| C6 | N20 | C24 | C25 | 24.3° | 146.3° |
| N8 | C13 | C12 | C11 | 175.7° | 180.0° |
| N8 | C13 | C12 | C14 | 176.1° | 180.0° |
| N8 | C13 | C12 | H12 | 4.3° | 0.0° |
| N8 | C13 | C14 | C15 | 175.8° | 179.8° |
| N8 | C13 | C14 | H14 | 4.2° | 0.0° |
| HN8 | N8 | C13 | C12 | 18.7° | 148.6° |
| HN8 | N8 | C13 | C14 | 157.4° | 31.4° |
| C11 | C10 | C15 | S16 | 178.5° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C15 | C14 | 0.9° | 0.5° |
| C11 | C10 | C15 | H15 | 179.1° | 180.0° |
| C11 | C10 | S16 | O17 | 98.8° | 23.6° |
| C11 | C10 | S16 | O19 | 28.9° | 156.5° |
| C11 | C10 | S16 | N18 | 144.6° | 90.0° |
| C15 | C10 | C11 | C12 | 0.8° | 0.2° |
| C15 | C10 | C11 | H11 | 179.2° | 179.8° |
| C10 | C15 | C14 | C13 | 0.3° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.6° |
| C10 | C15 | C14 | H14 | 179.7° | 179.7° |
| C15 | C10 | S16 | O17 | 79.8° | 156.2° |
| C15 | C10 | S16 | O19 | 152.6° | 23.3° |
| C15 | C10 | S16 | N18 | 36.9° | 90.2° |
| S16 | C10 | C11 | C12 | 177.7° | 180.0° |
| S16 | C10 | C11 | H11 | 2.3° | 0.0° |
| S16 | C10 | C15 | C14 | 177.7° | 179.7° |
| S16 | C10 | C15 | H15 | 2.3° | 0.2° |
| C10 | S16 | O17 | O19 | 120.0° | 122.9° |
| C10 | S16 | O17 | N18 | 115.5° | 114.1° |
| C10 | S16 | O19 | N18 | 115.0° | 114.1° |
| C10 | S16 | N18 | HN18 | 180.0° | 149.9° |
| C10 | S16 | N18 | HN1A | 60.0° | 30.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| H11 | C11 | C12 | C13 | 179.8° | 179.9° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.2° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| H12 | C12 | C13 | C14 | 179.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| H14 | C14 | C15 | H15 | 0.3° | 0.2° |
| O17 | S16 | O19 | N18 | 125.0° | 123.0° |
| O17 | S16 | N18 | HN18 | 65.0° | 96.5° |
| O17 | S16 | N18 | HN1A | 55.0° | 83.6° |
| O19 | S16 | N18 | HN18 | 65.6° | 36.4° |
| O19 | S16 | N18 | HN1A | 174.4° | 143.5° |
| S16 | N18 | HN18 | HN1A | 120.0° | 179.9° |
| N20 | C24 | C23 | C22 | 179.7° | 180.0° |
| N20 | C24 | C23 | C25 | 179.9° | 180.0° |
| N20 | C24 | C23 | H23 | 0.3° | 0.0° |
| N20 | C24 | C25 | C26 | 179.8° | 179.7° |
| N20 | C24 | C25 | H25 | 0.1° | 0.0° |
| HN20 | N20 | C24 | C23 | 24.2° | 146.2° |
| HN20 | N20 | C24 | C25 | 155.7° | 33.8° |
| C26 | C21 | C22 | H21 | 180.0° | 179.7° |
| C26 | C21 | C22 | C23 | 0.0° | 0.3° |
| C26 | C21 | C22 | F27 | 179.5° | 179.7° |
| C21 | C26 | C25 | C24 | 0.1° | 0.6° |
| C21 | C26 | C25 | F28 | 179.9° | 179.4° |
| C21 | C26 | C25 | H25 | 179.8° | 179.7° |
| C21 | C22 | C23 | F27 | 179.5° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C21 | C26 | C25 | 0.2° | 0.6° |
| C22 | C21 | C26 | F28 | 179.7° | 180.0° |
| H21 | C21 | C22 | C23 | 180.0° | 179.9° |
| H21 | C21 | C22 | F27 | 0.5° | 0.0° |
| H21 | C21 | C26 | C25 | 179.9° | 179.8° |
| H21 | C21 | C26 | F28 | 0.2° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| F27 | C22 | C23 | C24 | 179.7° | 180.0° |
| F27 | C22 | C23 | H23 | 0.4° | 0.1° |
| C23 | C24 | C25 | C26 | 0.0° | 0.3° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| H23 | C23 | C24 | C25 | 179.9° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C24 | C25 | C26 | F28 | 179.8° | 180.0° |
| H25 | C25 | C26 | F28 | 0.3° | 0.2° |
