677
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | F27 | sing | 1.35Å | 1.34Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| F22 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | F21 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | C3 | sing | 1.51Å | 1.50Å | |
| C14 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N23 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N23 | HN23 | sing | 1.01Å | 1.00Å | |
| N23 | HN2A | sing | 1.01Å | 1.00Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C29 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| N12 | C11 | sing | 1.37Å | 1.34Å | Aromatic |
| C11 | N18 | doub | 1.30Å | 1.35Å | Aromatic |
| C19 | N18 | sing | 1.35Å | 1.35Å | Aromatic |
| C23 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C19 | sing | 1.42Å | 1.46Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.37Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| S24 | C21 | sing | 1.76Å | 1.64Å | |
| O25 | S24 | doub | 1.42Å | 1.45Å | |
| O26 | S24 | doub | 1.42Å | 1.43Å | |
| S24 | C27 | sing | 1.81Å | 1.64Å | |
| 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) |
| F27 | C6 | C1 | 120.6° | 120.0° |
| F27 | C6 | C5 | 118.5° | 120.0° |
| C1 | C6 | C5 | 120.9° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.0° |
| C6 | C1 | H1 | 120.5° | 120.1° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C6 | C5 | F21 | 119.2° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | F22 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| F22 | C2 | C3 | 120.5° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | C9 | 119.8° | 120.0° |
| C4 | C5 | F21 | 120.3° | 120.0° |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C3 | C9 | 120.4° | 120.0° |
| C3 | C9 | C14 | 108.6° | 109.5° |
| C3 | C9 | C10 | 113.3° | 109.5° |
| C3 | C9 | H9 | 108.9° | 109.6° |
| C14 | C9 | C10 | 113.2° | 109.2° |
| C14 | C9 | H9 | 108.9° | 109.5° |
| C9 | C14 | C13 | 110.5° | 109.5° |
| C9 | C14 | N23 | 110.4° | 109.5° |
| C9 | C14 | H14 | 107.6° | 109.5° |
| C10 | C9 | H9 | 103.7° | 109.5° |
| C9 | C10 | C11 | 109.3° | 108.3° |
| C9 | C10 | H10 | 109.5° | 109.7° |
| C9 | C10 | H10A | 109.6° | 109.7° |
| C11 | C10 | H10 | 109.5° | 109.6° |
| C11 | C10 | H10A | 109.5° | 109.7° |
| C10 | C11 | N12 | 124.5° | 123.7° |
| C10 | C11 | N18 | 126.0° | 126.3° |
| H10 | C10 | H10A | 109.4° | 109.7° |
| C13 | C14 | N23 | 107.8° | 109.5° |
| C13 | C14 | H14 | 110.2° | 109.4° |
| C14 | C13 | N12 | 111.6° | 108.9° |
| C14 | C13 | H13 | 108.8° | 109.6° |
| C14 | C13 | H13A | 108.3° | 109.6° |
| N23 | C14 | H14 | 110.4° | 109.5° |
| C14 | N23 | HN23 | 109.5° | 111.0° |
| C14 | N23 | HN2A | 109.5° | 110.9° |
| HN23 | N23 | HN2A | 109.5° | 111.0° |
| N12 | C13 | H13 | 108.8° | 109.6° |
| N12 | C13 | H13A | 108.3° | 109.6° |
| C13 | N12 | C29 | 125.8° | 128.1° |
| C13 | N12 | C11 | 124.7° | 124.5° |
| H13 | C13 | H13A | 111.1° | 109.6° |
| C29 | N12 | C11 | 109.5° | 107.3° |
| N12 | C29 | C23 | 135.7° | 132.9° |
| N12 | C29 | C19 | 105.8° | 106.0° |
| N12 | C11 | N18 | 109.4° | 110.0° |
| C11 | N18 | C19 | 109.3° | 109.5° |
| N18 | C19 | C29 | 105.9° | 107.1° |
| N18 | C19 | C20 | 134.0° | 132.2° |
| C23 | C29 | C19 | 118.5° | 121.1° |
| C29 | C23 | C22 | 119.7° | 116.9° |
| C29 | C23 | H23 | 120.1° | 121.6° |
| C29 | C19 | C20 | 120.1° | 120.7° |
| C22 | C23 | H23 | 120.2° | 121.5° |
| C23 | C22 | C21 | 122.2° | 122.0° |
| C23 | C22 | H22 | 118.9° | 119.0° |
| C21 | C22 | H22 | 118.9° | 119.1° |
| C22 | C21 | C20 | 118.4° | 122.2° |
| C22 | C21 | S24 | 121.2° | 118.9° |
| C19 | C20 | C21 | 121.1° | 117.1° |
| C19 | C20 | H20 | 119.4° | 121.5° |
| C21 | C20 | H20 | 119.4° | 121.4° |
| C20 | C21 | S24 | 120.4° | 118.9° |
| C21 | S24 | O25 | 105.4° | 104.3° |
| C21 | S24 | O26 | 111.1° | 104.3° |
| C21 | S24 | C27 | 113.1° | 104.5° |
| O25 | S24 | O26 | 107.2° | 121.0° |
| O25 | S24 | C27 | 106.9° | 110.5° |
| O26 | S24 | C27 | 112.6° | 110.5° |
| S24 | C27 | H27 | 109.5° | 109.5° |
| S24 | C27 | H27A | 109.5° | 109.5° |
| S24 | C27 | H27B | 109.4° | 109.5° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F27 | C6 | C1 | C5 | 179.9° | 179.7° |
| F27 | C6 | C1 | C2 | 179.7° | 180.0° |
| F27 | C6 | C1 | H1 | 0.3° | 0.0° |
| F27 | C6 | C5 | C4 | 179.6° | 180.0° |
| F27 | C6 | C5 | F21 | 1.1° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | F22 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.3° |
| C1 | C6 | C5 | F21 | 178.9° | 179.7° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C6 | C5 | C4 | F21 | 178.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.1° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C1 | C2 | F22 | C3 | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.2° |
| C1 | C2 | C3 | C9 | 179.6° | 179.9° |
| H1 | C1 | C2 | F22 | 0.1° | 0.1° |
| H1 | C1 | C2 | C3 | 179.6° | 180.0° |
| F22 | C2 | C3 | C4 | 179.8° | 179.7° |
| F22 | C2 | C3 | C9 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.2° |
| C2 | C3 | C4 | C9 | 178.9° | 179.7° |
| C2 | C3 | C4 | H4 | 179.2° | 179.7° |
| C2 | C3 | C9 | C14 | 103.9° | 120.3° |
| C2 | C3 | C9 | C10 | 129.3° | 120.0° |
| C2 | C3 | C9 | H9 | 14.5° | 0.2° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C9 | 179.7° | 179.9° |
| F21 | C5 | C4 | C3 | 179.1° | 180.0° |
| F21 | C5 | C4 | H4 | 0.9° | 0.0° |
| C4 | C3 | C9 | C14 | 75.0° | 60.0° |
| C4 | C3 | C9 | C10 | 51.7° | 59.7° |
| C4 | C3 | C9 | H9 | 166.5° | 179.9° |
| H4 | C4 | C3 | C9 | 0.3° | 0.0° |
| C3 | C9 | C14 | C10 | 126.8° | 119.9° |
| C3 | C9 | C14 | H9 | 118.4° | 120.1° |
| C3 | C9 | C10 | H9 | 117.9° | 120.2° |
| C3 | C9 | C10 | C11 | 165.5° | 169.0° |
| C3 | C9 | C10 | H10 | 74.5° | 71.4° |
| C3 | C9 | C10 | H10A | 45.4° | 49.2° |
| C3 | C9 | C14 | C13 | 173.1° | 170.2° |
| C3 | C9 | C14 | N23 | 54.0° | 50.1° |
| C3 | C9 | C14 | H14 | 66.5° | 69.9° |
| C14 | C9 | C10 | H9 | 117.9° | 119.9° |
| C14 | C9 | C10 | C11 | 41.2° | 49.1° |
| C14 | C9 | C10 | H10 | 161.2° | 168.7° |
| C14 | C9 | C10 | H10A | 78.8° | 70.7° |
| C9 | C14 | C13 | N23 | 120.7° | 120.0° |
| C9 | C14 | C13 | H14 | 118.8° | 120.0° |
| C9 | C14 | N23 | H14 | 118.8° | 120.0° |
| C9 | C14 | N23 | HN23 | 125.3° | 180.0° |
| C9 | C14 | N23 | HN2A | 114.6° | 56.0° |
| C9 | C14 | C13 | N12 | 45.5° | 50.7° |
| C9 | C14 | C13 | H13 | 165.6° | 170.6° |
| C9 | C14 | C13 | H13A | 73.6° | 69.1° |
| C9 | C10 | C11 | H10 | 120.0° | 119.6° |
| C9 | C10 | C11 | H10A | 120.1° | 119.8° |
| C9 | C10 | H10 | H10A | 120.1° | 120.6° |
| C10 | C9 | C14 | C13 | 60.1° | 69.9° |
| C10 | C9 | C14 | N23 | 179.2° | 170.0° |
| C10 | C9 | C14 | H14 | 60.3° | 50.0° |
| C9 | C10 | C11 | N12 | 12.0° | 16.1° |
| C9 | C10 | C11 | N18 | 169.0° | 163.9° |
| H9 | C9 | C10 | C11 | 76.7° | 70.8° |
| H9 | C9 | C10 | H10 | 43.3° | 48.8° |
| H9 | C9 | C10 | H10A | 163.3° | 169.4° |
| H9 | C9 | C14 | C13 | 54.7° | 50.0° |
| H9 | C9 | C14 | N23 | 64.4° | 70.0° |
| H9 | C9 | C14 | H14 | 175.1° | 170.0° |
| C11 | C10 | H10 | H10A | 120.0° | 120.6° |
| C10 | C11 | N12 | C13 | 0.2° | 0.1° |
| C10 | C11 | N12 | C29 | 179.3° | 179.9° |
| C10 | C11 | N12 | N18 | 179.1° | 180.0° |
| C10 | C11 | N18 | C19 | 179.2° | 179.9° |
| H10 | C10 | C11 | N12 | 132.0° | 135.7° |
| H10 | C10 | C11 | N18 | 49.0° | 44.3° |
| H10A | C10 | C11 | N12 | 108.0° | 103.7° |
| H10A | C10 | C11 | N18 | 70.9° | 76.3° |
| C13 | C14 | N23 | H14 | 120.4° | 120.0° |
| C13 | C14 | N23 | HN23 | 4.6° | 60.0° |
| C13 | C14 | N23 | HN2A | 124.6° | 176.0° |
| C14 | C13 | N12 | H13 | 120.0° | 119.9° |
| C14 | C13 | N12 | H13A | 119.1° | 119.8° |
| C14 | C13 | H13 | H13A | 119.1° | 120.2° |
| C14 | C13 | N12 | C29 | 161.9° | 162.7° |
| C14 | C13 | N12 | C11 | 17.5° | 17.3° |
| C14 | N23 | HN23 | HN2A | 120.0° | 123.9° |
| N23 | C14 | C13 | N12 | 166.2° | 170.8° |
| N23 | C14 | C13 | H13 | 73.8° | 69.4° |
| N23 | C14 | C13 | H13A | 47.1° | 50.9° |
| H14 | C14 | N23 | HN23 | 115.8° | 60.0° |
| H14 | C14 | N23 | HN2A | 4.2° | 64.0° |
| H14 | C14 | C13 | N12 | 73.3° | 69.3° |
| H14 | C14 | C13 | H13 | 46.8° | 50.6° |
| H14 | C14 | C13 | H13A | 167.6° | 170.9° |
| N12 | C13 | H13 | H13A | 119.2° | 120.3° |
| C13 | N12 | C29 | C11 | 179.5° | 180.0° |
| C13 | N12 | C11 | N18 | 179.3° | 179.9° |
| C13 | N12 | C29 | C23 | 0.0° | 0.1° |
| C13 | N12 | C29 | C19 | 179.3° | 180.0° |
| H13 | C13 | N12 | C29 | 41.9° | 42.9° |
| H13 | C13 | N12 | C11 | 137.5° | 137.1° |
| H13A | C13 | N12 | C29 | 79.0° | 77.4° |
| H13A | C13 | N12 | C11 | 101.6° | 102.6° |
| C29 | N12 | C11 | N18 | 0.2° | 0.1° |
| N12 | C29 | C19 | N18 | 0.1° | 0.0° |
| N12 | C29 | C23 | C19 | 179.2° | 179.9° |
| N12 | C29 | C23 | C22 | 179.8° | 180.0° |
| N12 | C29 | C23 | H23 | 0.2° | 0.0° |
| N12 | C29 | C19 | C20 | 179.7° | 179.9° |
| N12 | C11 | N18 | C19 | 0.1° | 0.1° |
| C11 | N12 | C29 | C23 | 179.4° | 179.9° |
| C11 | N12 | C29 | C19 | 0.2° | 0.0° |
| C11 | N18 | C19 | C29 | 0.0° | 0.1° |
| C11 | N18 | C19 | C20 | 179.5° | 180.0° |
| N18 | C19 | C29 | C23 | 179.5° | 180.0° |
| N18 | C19 | C29 | C20 | 179.6° | 179.9° |
| N18 | C19 | C20 | C21 | 179.5° | 180.0° |
| N18 | C19 | C20 | H20 | 0.6° | 0.1° |
| C29 | C23 | C22 | H23 | 180.0° | 179.9° |
| C29 | C23 | C22 | C21 | 0.7° | 0.1° |
| C29 | C23 | C22 | H22 | 179.3° | 180.0° |
| C23 | C29 | C19 | C20 | 0.9° | 0.1° |
| C19 | C29 | C23 | C22 | 0.6° | 0.1° |
| C19 | C29 | C23 | H23 | 179.4° | 180.0° |
| C29 | C19 | C20 | C21 | 1.1° | 0.1° |
| C29 | C19 | C20 | H20 | 178.9° | 180.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.8° | 0.1° |
| C23 | C22 | C21 | S24 | 179.3° | 180.0° |
| H23 | C23 | C22 | C21 | 179.4° | 180.0° |
| H23 | C23 | C22 | H22 | 0.6° | 0.1° |
| C22 | C21 | C20 | C19 | 1.1° | 0.1° |
| C22 | C21 | C20 | S24 | 178.5° | 179.9° |
| C22 | C21 | C20 | H20 | 178.9° | 180.0° |
| C22 | C21 | S24 | O25 | 70.3° | 26.1° |
| C22 | C21 | S24 | O26 | 45.5° | 153.9° |
| C22 | C21 | S24 | C27 | 173.3° | 90.0° |
| H22 | C22 | C21 | C20 | 179.1° | 180.0° |
| H22 | C22 | C21 | S24 | 0.7° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | S24 | 179.6° | 180.0° |
| C20 | C21 | S24 | O25 | 108.2° | 153.9° |
| C20 | C21 | S24 | O26 | 136.0° | 26.1° |
| C20 | C21 | S24 | C27 | 8.3° | 90.0° |
| H20 | C20 | C21 | S24 | 0.4° | 0.1° |
| C21 | S24 | O25 | O26 | 118.5° | 116.8° |
| C21 | S24 | O25 | C27 | 120.6° | 111.8° |
| C21 | S24 | O26 | C27 | 128.1° | 111.8° |
| C21 | S24 | C27 | H27 | 5.4° | 60.0° |
| C21 | S24 | C27 | H27A | 125.4° | 180.0° |
| C21 | S24 | C27 | H27B | 114.5° | 60.0° |
| O25 | S24 | O26 | C27 | 117.2° | 131.5° |
| O25 | S24 | C27 | H27 | 121.0° | 171.6° |
| O25 | S24 | C27 | H27A | 119.0° | 68.3° |
| O25 | S24 | C27 | H27B | 1.0° | 51.6° |
| O26 | S24 | C27 | H27 | 121.6° | 51.7° |
| O26 | S24 | C27 | H27A | 1.6° | 68.4° |
| O26 | S24 | C27 | H27B | 118.4° | 171.7° |
| S24 | C27 | H27 | H27A | 120.0° | 120.0° |
| S24 | C27 | H27 | H27B | 120.0° | 120.0° |
| S24 | C27 | H27A | H27B | 120.0° | 120.0° |
| H27 | C27 | H27A | H27B | 120.0° | 119.9° |
