557
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | C9 | sing | 1.53Å | 1.56Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C9 | N10 | sing | 1.46Å | 1.45Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N10 | S11 | sing | 1.66Å | 1.75Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| O24 | S11 | doub | 1.42Å | 1.44Å | |
| S11 | C25 | sing | 1.81Å | 1.82Å | |
| S11 | O28 | doub | 1.42Å | 1.44Å | |
| C12 | N13 | sing | 1.40Å | 1.36Å | Aromatic |
| N14 | N13 | sing | 1.40Å | 1.35Å | Aromatic |
| N13 | C17 | sing | 1.35Å | 1.30Å | Aromatic |
| N14 | C15 | doub | 1.31Å | 1.25Å | Aromatic |
| C18 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.40Å | 1.47Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.34Å | Aromatic |
| C16 | C23 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| F21 | C18 | sing | 1.40Å | 1.36Å | |
| F19 | C18 | sing | 1.40Å | 1.35Å | |
| C18 | F20 | sing | 1.40Å | 1.36Å | |
| C23 | O22 | sing | 1.43Å | 1.45Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C25 | C27 | sing | 1.53Å | 1.55Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | C12 | 120.5° | 119.9° |
| C5 | C1 | H1 | 119.7° | 120.0° |
| C1 | C5 | C4 | 119.9° | 120.1° |
| C1 | C5 | H5 | 120.0° | 120.0° |
| C12 | C1 | H1 | 119.8° | 120.0° |
| C1 | C12 | C2 | 118.5° | 119.9° |
| C1 | C12 | N13 | 125.0° | 120.1° |
| C3 | C2 | C12 | 120.5° | 119.9° |
| C3 | C2 | H2 | 119.8° | 120.1° |
| C2 | C3 | C4 | 122.1° | 120.1° |
| C2 | C3 | H3 | 119.0° | 120.0° |
| C12 | C2 | H2 | 119.7° | 120.0° |
| C2 | C12 | N13 | 116.5° | 120.0° |
| C4 | C3 | H3 | 119.0° | 119.9° |
| C3 | C4 | C6 | 115.9° | 120.0° |
| C3 | C4 | C5 | 118.4° | 120.1° |
| C6 | C4 | C5 | 125.6° | 120.0° |
| C4 | C6 | C7 | 109.2° | 109.4° |
| C4 | C6 | C9 | 116.6° | 109.5° |
| C4 | C6 | H6 | 106.3° | 109.5° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C7 | C6 | C9 | 113.7° | 109.5° |
| C7 | C6 | H6 | 109.6° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.4° | 109.5° |
| C6 | C7 | H7B | 109.4° | 109.4° |
| C9 | C6 | H6 | 100.8° | 109.5° |
| C6 | C9 | N10 | 113.4° | 109.5° |
| C6 | C9 | H9 | 108.2° | 109.5° |
| C6 | C9 | H9A | 108.2° | 109.4° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| N10 | C9 | H9 | 108.2° | 109.5° |
| N10 | C9 | H9A | 108.2° | 109.4° |
| C9 | N10 | S11 | 122.1° | 120.0° |
| C9 | N10 | HN10 | 105.4° | 120.0° |
| H9 | C9 | H9A | 110.7° | 109.5° |
| S11 | N10 | HN10 | 105.5° | 120.0° |
| N10 | S11 | O24 | 106.8° | 104.3° |
| N10 | S11 | C25 | 103.5° | 104.5° |
| N10 | S11 | O28 | 107.4° | 104.3° |
| O24 | S11 | C25 | 110.1° | 110.5° |
| O24 | S11 | O28 | 116.8° | 121.0° |
| C25 | S11 | O28 | 111.3° | 110.5° |
| S11 | C25 | C27 | 110.4° | 109.5° |
| S11 | C25 | C26 | 108.3° | 109.4° |
| S11 | C25 | H25 | 110.4° | 109.4° |
| C12 | N13 | N14 | 123.2° | 126.1° |
| C12 | N13 | C17 | 128.4° | 126.1° |
| N14 | N13 | C17 | 108.3° | 107.9° |
| N13 | N14 | C15 | 112.5° | 108.2° |
| N13 | C17 | C16 | 109.0° | 107.7° |
| N13 | C17 | H17 | 125.5° | 126.2° |
| N14 | C15 | C18 | 123.7° | 125.9° |
| N14 | C15 | C16 | 104.4° | 108.2° |
| C18 | C15 | C16 | 131.9° | 125.9° |
| C15 | C18 | F21 | 111.3° | 109.5° |
| C15 | C18 | F19 | 106.6° | 109.5° |
| C15 | C18 | F20 | 112.8° | 109.5° |
| C15 | C16 | C17 | 105.8° | 107.9° |
| C15 | C16 | C23 | 128.8° | 126.1° |
| C17 | C16 | C23 | 125.4° | 126.0° |
| C16 | C17 | H17 | 125.5° | 126.1° |
| C16 | C23 | O22 | 106.5° | 109.5° |
| C16 | C23 | H23 | 110.5° | 109.4° |
| C16 | C23 | H23A | 110.5° | 109.5° |
| F21 | C18 | F19 | 107.4° | 109.5° |
| F21 | C18 | F20 | 110.3° | 109.5° |
| F19 | C18 | F20 | 108.2° | 109.4° |
| C23 | O22 | HO22 | 109.5° | 114.0° |
| O22 | C23 | H23 | 110.5° | 109.5° |
| O22 | C23 | H23A | 110.5° | 109.5° |
| H23 | C23 | H23A | 108.4° | 109.5° |
| C27 | C25 | C26 | 111.8° | 109.5° |
| C27 | C25 | H25 | 106.9° | 109.5° |
| C25 | C27 | H27 | 109.5° | 109.4° |
| C25 | C27 | H27A | 109.5° | 109.4° |
| C25 | C27 | H27B | 109.5° | 109.5° |
| C26 | C25 | H25 | 109.1° | 109.5° |
| C25 | C26 | H26 | 109.5° | 109.5° |
| C25 | C26 | H26A | 109.5° | 109.5° |
| C25 | C26 | H26B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.4° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | C12 | H1 | 180.0° | 179.7° |
| C5 | C1 | C12 | C2 | 1.5° | 0.3° |
| C1 | C5 | C4 | C3 | 1.6° | 0.0° |
| C1 | C5 | C4 | C6 | 178.6° | 179.7° |
| C1 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C1 | C12 | N13 | 180.0° | 179.7° |
| C1 | C12 | C2 | C3 | 2.4° | 0.0° |
| C1 | C12 | C2 | N13 | 178.6° | 179.9° |
| C1 | C12 | C2 | H2 | 177.6° | 180.0° |
| C12 | C1 | C5 | C4 | 1.2° | 0.3° |
| C12 | C1 | C5 | H5 | 178.9° | 179.7° |
| C1 | C12 | N13 | N14 | 138.8° | 179.6° |
| C1 | C12 | N13 | C17 | 45.1° | 0.1° |
| H1 | C1 | C12 | C2 | 178.5° | 180.0° |
| H1 | C1 | C5 | C4 | 178.8° | 180.0° |
| H1 | C1 | C5 | H5 | 1.1° | 0.0° |
| H1 | C1 | C12 | N13 | 0.0° | 0.0° |
| C3 | C2 | C12 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C6 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 2.6° | 0.3° |
| C3 | C2 | C12 | N13 | 179.0° | 180.0° |
| C12 | C2 | C3 | C4 | 3.0° | 0.3° |
| C12 | C2 | C3 | H3 | 177.1° | 180.0° |
| C2 | C12 | N13 | N14 | 42.7° | 0.3° |
| C2 | C12 | N13 | C17 | 133.4° | 180.0° |
| H2 | C2 | C3 | C4 | 177.0° | 179.7° |
| H2 | C2 | C3 | H3 | 2.9° | 0.0° |
| H2 | C2 | C12 | N13 | 1.0° | 0.0° |
| C3 | C4 | C6 | C5 | 177.0° | 179.7° |
| C3 | C4 | C5 | H5 | 178.4° | 180.0° |
| C3 | C4 | C6 | C7 | 136.4° | 120.0° |
| C3 | C4 | C6 | C9 | 93.1° | 119.9° |
| C3 | C4 | C6 | H6 | 18.2° | 0.1° |
| H3 | C3 | C4 | C6 | 0.2° | 0.3° |
| H3 | C3 | C4 | C5 | 177.5° | 180.0° |
| C6 | C4 | C5 | H5 | 1.5° | 0.3° |
| C4 | C6 | C7 | C9 | 132.0° | 120.0° |
| C4 | C6 | C7 | H6 | 116.0° | 120.0° |
| C4 | C6 | C9 | H6 | 114.4° | 120.0° |
| C4 | C6 | C7 | H7 | 180.0° | 60.0° |
| C4 | C6 | C7 | H7A | 60.0° | 60.0° |
| C4 | C6 | C7 | H7B | 60.0° | 180.0° |
| C4 | C6 | C9 | N10 | 7.6° | 175.0° |
| C4 | C6 | C9 | H9 | 112.4° | 55.0° |
| C4 | C6 | C9 | H9A | 127.6° | 65.0° |
| C5 | C4 | C6 | C7 | 40.6° | 60.3° |
| C5 | C4 | C6 | C9 | 89.9° | 59.8° |
| C5 | C4 | C6 | H6 | 158.7° | 179.8° |
| C7 | C6 | C9 | H6 | 117.2° | 120.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7B | 120.0° | 119.9° |
| C6 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | C6 | C9 | N10 | 135.9° | 65.0° |
| C7 | C6 | C9 | H9 | 15.9° | 175.0° |
| C7 | C6 | C9 | H9A | 104.0° | 55.0° |
| C9 | C6 | C7 | H7 | 47.9° | 60.0° |
| C9 | C6 | C7 | H7A | 72.0° | 180.0° |
| C9 | C6 | C7 | H7B | 168.0° | 60.0° |
| C6 | C9 | N10 | H9 | 120.0° | 120.0° |
| C6 | C9 | N10 | H9A | 120.0° | 119.9° |
| C6 | C9 | H9 | H9A | 118.4° | 120.0° |
| C6 | C9 | N10 | S11 | 118.1° | 165.0° |
| C6 | C9 | N10 | HN10 | 1.9° | 15.0° |
| H6 | C6 | C7 | H7 | 64.0° | 180.0° |
| H6 | C6 | C7 | H7A | 176.0° | 60.0° |
| H6 | C6 | C7 | H7B | 56.0° | 60.0° |
| H6 | C6 | C9 | N10 | 106.8° | 55.0° |
| H6 | C6 | C9 | H9 | 133.1° | 65.0° |
| H6 | C6 | C9 | H9A | 13.2° | 175.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| N10 | C9 | H9 | H9A | 118.4° | 120.0° |
| C9 | N10 | S11 | HN10 | 120.0° | 180.0° |
| C9 | N10 | S11 | O24 | 65.6° | 51.0° |
| C9 | N10 | S11 | C25 | 50.6° | 65.0° |
| C9 | N10 | S11 | O28 | 168.4° | 178.9° |
| H9 | C9 | N10 | S11 | 121.9° | 45.0° |
| H9 | C9 | N10 | HN10 | 118.1° | 135.0° |
| H9A | C9 | N10 | S11 | 1.9° | 75.0° |
| H9A | C9 | N10 | HN10 | 121.9° | 105.0° |
| N10 | S11 | O24 | C25 | 111.7° | 111.7° |
| N10 | S11 | O24 | O28 | 120.1° | 116.8° |
| N10 | S11 | C25 | O28 | 115.0° | 111.7° |
| N10 | S11 | C25 | C27 | 54.8° | 180.0° |
| N10 | S11 | C25 | C26 | 177.5° | 60.0° |
| N10 | S11 | C25 | H25 | 63.2° | 60.0° |
| HN10 | N10 | S11 | O24 | 54.4° | 128.9° |
| HN10 | N10 | S11 | C25 | 170.6° | 115.0° |
| HN10 | N10 | S11 | O28 | 71.6° | 1.1° |
| O24 | S11 | C25 | O28 | 131.1° | 136.7° |
| O24 | S11 | C25 | C27 | 168.6° | 68.4° |
| O24 | S11 | C25 | C26 | 68.7° | 171.7° |
| O24 | S11 | C25 | H25 | 50.7° | 51.6° |
| S11 | C25 | C27 | C26 | 120.6° | 119.9° |
| S11 | C25 | C27 | H25 | 120.1° | 120.0° |
| S11 | C25 | C26 | H25 | 120.2° | 120.0° |
| S11 | C25 | C26 | H26 | 180.0° | 180.0° |
| S11 | C25 | C26 | H26A | 60.0° | 60.0° |
| S11 | C25 | C26 | H26B | 60.0° | 60.0° |
| S11 | C25 | C27 | H27 | 180.0° | 60.0° |
| S11 | C25 | C27 | H27A | 60.0° | 180.0° |
| S11 | C25 | C27 | H27B | 60.0° | 60.0° |
| O28 | S11 | C25 | C27 | 60.2° | 68.3° |
| O28 | S11 | C25 | C26 | 62.4° | 51.6° |
| O28 | S11 | C25 | H25 | 178.2° | 171.7° |
| C12 | N13 | N14 | C17 | 176.8° | 179.7° |
| C12 | N13 | N14 | C15 | 178.0° | 180.0° |
| C12 | N13 | C17 | C16 | 177.6° | 179.9° |
| C12 | N13 | C17 | H17 | 2.4° | 0.0° |
| N13 | N14 | C15 | C18 | 178.9° | 180.0° |
| N13 | N14 | C15 | C16 | 0.8° | 0.0° |
| N14 | N13 | C17 | C16 | 1.0° | 0.4° |
| N14 | N13 | C17 | H17 | 179.0° | 179.8° |
| C17 | N13 | N14 | C15 | 1.2° | 0.3° |
| N13 | C17 | C16 | C15 | 0.5° | 0.4° |
| N13 | C17 | C16 | H17 | 180.0° | 179.9° |
| N13 | C17 | C16 | C23 | 179.9° | 179.9° |
| N14 | C15 | C18 | C16 | 179.6° | 180.0° |
| N14 | C15 | C16 | C17 | 0.2° | 0.2° |
| N14 | C15 | C16 | C23 | 179.4° | 180.0° |
| N14 | C15 | C18 | F21 | 64.3° | 125.0° |
| N14 | C15 | C18 | F19 | 52.6° | 115.0° |
| N14 | C15 | C18 | F20 | 171.2° | 5.0° |
| C18 | C15 | C16 | C17 | 179.5° | 179.8° |
| C18 | C15 | C16 | C23 | 1.0° | 0.0° |
| C15 | C18 | F21 | F19 | 116.3° | 120.0° |
| C15 | C18 | F21 | F20 | 126.0° | 120.0° |
| C15 | C18 | F19 | F20 | 121.6° | 120.0° |
| C15 | C16 | C17 | C23 | 179.6° | 179.8° |
| C15 | C16 | C17 | H17 | 179.5° | 179.8° |
| C16 | C15 | C18 | F21 | 115.4° | 55.0° |
| C16 | C15 | C18 | F19 | 127.8° | 65.0° |
| C16 | C15 | C18 | F20 | 9.2° | 175.0° |
| C15 | C16 | C23 | O22 | 154.7° | 180.0° |
| C15 | C16 | C23 | H23 | 34.7° | 60.0° |
| C15 | C16 | C23 | H23A | 85.3° | 59.9° |
| C17 | C16 | C23 | O22 | 24.8° | 0.3° |
| C17 | C16 | C23 | H23 | 144.8° | 120.3° |
| C17 | C16 | C23 | H23A | 95.2° | 119.8° |
| C23 | C16 | C17 | H17 | 0.1° | 0.0° |
| C16 | C23 | O22 | H23 | 120.0° | 120.0° |
| C16 | C23 | O22 | H23A | 120.0° | 120.0° |
| C16 | C23 | O22 | HO22 | 180.0° | 180.0° |
| C16 | C23 | H23 | H23A | 121.2° | 119.9° |
| F21 | C18 | F19 | F20 | 119.0° | 120.0° |
| O22 | C23 | H23 | H23A | 121.2° | 120.0° |
| HO22 | O22 | C23 | H23 | 60.0° | 60.0° |
| HO22 | O22 | C23 | H23A | 60.0° | 60.0° |
| C27 | C25 | C26 | H25 | 117.9° | 120.1° |
| C27 | C25 | C26 | H26 | 58.1° | 60.1° |
| C27 | C25 | C26 | H26A | 178.1° | 180.0° |
| C27 | C25 | C26 | H26B | 61.9° | 59.9° |
| C25 | C27 | H27 | H27A | 120.0° | 119.9° |
| C25 | C27 | H27 | H27B | 120.0° | 120.0° |
| C25 | C27 | H27A | H27B | 120.0° | 120.0° |
| C25 | C26 | H26 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26B | 120.0° | 120.1° |
| C25 | C26 | H26A | H26B | 120.0° | 120.1° |
| C26 | C25 | C27 | H27 | 59.4° | 180.0° |
| C26 | C25 | C27 | H27A | 60.7° | 60.1° |
| C26 | C25 | C27 | H27B | 179.4° | 60.0° |
| H25 | C25 | C26 | H26 | 59.8° | 60.0° |
| H25 | C25 | C26 | H26A | 60.2° | 59.9° |
| H25 | C25 | C26 | H26B | 179.8° | 180.0° |
| H25 | C25 | C27 | H27 | 59.9° | 59.9° |
| H25 | C25 | C27 | H27A | 179.9° | 60.0° |
| H25 | C25 | C27 | H27B | 60.1° | 180.0° |
| H26 | C26 | H26A | H26B | 120.0° | 119.9° |
| H27 | C27 | H27A | H27B | 119.9° | 120.1° |
