P41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | S25 | sing | 1.76Å | 1.71Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C16 | N21 | doub | 1.29Å | 1.33Å | Aromatic |
| C16 | N22 | sing | 1.38Å | 1.37Å | |
| C16 | S25 | sing | 1.76Å | 1.76Å | Aromatic |
| C15 | C9 | sing | 1.47Å | 1.45Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | O23 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | N22 | sing | 1.46Å | 1.45Å | |
| C11 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | N21 | sing | 1.35Å | 1.39Å | Aromatic |
| C12 | C6 | doub | 1.38Å | 1.34Å | Aromatic |
| C12 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | F24 | sing | 1.35Å | 1.32Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N20 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | O23 | sing | 1.34Å | 1.34Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.44Å | Aromatic |
| C14 | N20 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C13 | C7 | 122.4° | 120.4° |
| C11 | C13 | S25 | 110.2° | 108.4° |
| C13 | C11 | C5 | 119.9° | 118.6° |
| C13 | C11 | N21 | 114.5° | 112.8° |
| C7 | C13 | S25 | 127.3° | 131.1° |
| C13 | C7 | C9 | 117.5° | 119.9° |
| C13 | C7 | H7 | 121.2° | 120.0° |
| C13 | S25 | C16 | 90.3° | 90.4° |
| C18 | C19 | C17 | 105.0° | 109.4° |
| C18 | C19 | N22 | 98.5° | 109.5° |
| C19 | C18 | H18 | 109.5° | 109.5° |
| C19 | C18 | H18A | 109.5° | 109.5° |
| C19 | C18 | H18B | 109.4° | 109.5° |
| C18 | C19 | H19 | 122.3° | 109.5° |
| C17 | C19 | N22 | 118.4° | 109.5° |
| C19 | C17 | H17 | 109.5° | 109.5° |
| C19 | C17 | H17A | 109.5° | 109.4° |
| C19 | C17 | H17B | 109.5° | 109.5° |
| C17 | C19 | H19 | 103.9° | 109.5° |
| N21 | C16 | N22 | 121.2° | 124.8° |
| N21 | C16 | S25 | 113.0° | 110.4° |
| C16 | N21 | C11 | 111.8° | 117.9° |
| N22 | C16 | S25 | 125.7° | 124.8° |
| C16 | N22 | C19 | 126.4° | 120.0° |
| C16 | N22 | HN22 | 104.1° | 120.0° |
| C9 | C15 | C14 | 142.6° | 126.8° |
| C9 | C15 | O23 | 110.2° | 126.8° |
| C15 | C9 | C4 | 119.4° | 120.2° |
| C15 | C9 | C7 | 119.3° | 120.2° |
| C14 | C15 | O23 | 106.7° | 106.4° |
| C15 | C14 | C10 | 127.7° | 126.5° |
| C15 | C14 | N20 | 110.4° | 107.0° |
| C15 | O23 | C8 | 104.2° | 108.0° |
| N22 | C19 | H19 | 109.8° | 109.5° |
| C19 | N22 | HN22 | 104.2° | 120.0° |
| C5 | C11 | N21 | 125.6° | 128.6° |
| C11 | C5 | C4 | 118.0° | 120.8° |
| C11 | C5 | H5 | 121.0° | 119.6° |
| C6 | C12 | C10 | 121.9° | 119.8° |
| C6 | C12 | F24 | 117.1° | 120.1° |
| C12 | C6 | C2 | 117.8° | 120.1° |
| C12 | C6 | H6 | 121.1° | 119.9° |
| C10 | C12 | F24 | 121.0° | 120.1° |
| C12 | C10 | C3 | 119.6° | 119.8° |
| C12 | C10 | C14 | 123.1° | 120.1° |
| C2 | C1 | C3 | 119.1° | 120.2° |
| C1 | C2 | C6 | 122.2° | 120.3° |
| C2 | C1 | H1 | 120.5° | 119.9° |
| C1 | C2 | H2 | 118.9° | 119.9° |
| C1 | C3 | C10 | 119.3° | 119.9° |
| C3 | C1 | H1 | 120.4° | 119.9° |
| C1 | C3 | H3 | 120.4° | 120.0° |
| C6 | C2 | H2 | 118.9° | 119.8° |
| C2 | C6 | H6 | 121.1° | 120.0° |
| C3 | C10 | C14 | 117.2° | 120.1° |
| C10 | C3 | H3 | 120.3° | 120.1° |
| C5 | C4 | C9 | 121.9° | 120.6° |
| C5 | C4 | H4 | 119.0° | 119.7° |
| C4 | C5 | H5 | 121.0° | 119.6° |
| C4 | C9 | C7 | 120.0° | 119.7° |
| C9 | C4 | H4 | 119.1° | 119.7° |
| C9 | C7 | H7 | 121.3° | 120.1° |
| N20 | C8 | O23 | 116.6° | 109.6° |
| C8 | N20 | C14 | 102.2° | 108.9° |
| N20 | C8 | H8 | 121.7° | 125.2° |
| O23 | C8 | H8 | 121.7° | 125.2° |
| C10 | C14 | N20 | 121.9° | 126.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C13 | C7 | S25 | 176.5° | 179.7° |
| C13 | C11 | N21 | C16 | 0.4° | 0.1° |
| C11 | C13 | S25 | C16 | 4.0° | 0.3° |
| C13 | C11 | C5 | N21 | 179.5° | 180.0° |
| C13 | C11 | C5 | C4 | 0.1° | 0.0° |
| C11 | C13 | C7 | C9 | 3.3° | 0.0° |
| C13 | C11 | C5 | H5 | 179.8° | 180.0° |
| C11 | C13 | C7 | H7 | 176.7° | 180.0° |
| C7 | C13 | S25 | C16 | 179.1° | 179.9° |
| C13 | C7 | C9 | C15 | 173.4° | 179.9° |
| C7 | C13 | C11 | C5 | 0.0° | 0.0° |
| C7 | C13 | C11 | N21 | 179.6° | 180.0° |
| C13 | C7 | C9 | C4 | 6.8° | 0.1° |
| C13 | C7 | C9 | H7 | 180.0° | 180.0° |
| C13 | S25 | C16 | N21 | 4.0° | 0.3° |
| C13 | S25 | C16 | N22 | 179.6° | 179.9° |
| S25 | C13 | C11 | C5 | 177.1° | 179.8° |
| S25 | C13 | C11 | N21 | 3.3° | 0.2° |
| S25 | C13 | C7 | C9 | 173.2° | 179.7° |
| S25 | C13 | C7 | H7 | 6.8° | 0.3° |
| C18 | C19 | C17 | N22 | 108.6° | 120.0° |
| C18 | C19 | C17 | H19 | 129.4° | 120.0° |
| C18 | C19 | N22 | C16 | 73.7° | 155.0° |
| C18 | C19 | N22 | H19 | 128.8° | 120.1° |
| C19 | C18 | H18 | H18A | 120.0° | 120.0° |
| C19 | C18 | H18 | H18B | 120.0° | 120.0° |
| C19 | C18 | H18A | H18B | 120.0° | 120.0° |
| C18 | C19 | C17 | H17 | 170.0° | 60.0° |
| C18 | C19 | C17 | H17A | 50.0° | 180.0° |
| C18 | C19 | C17 | H17B | 70.0° | 60.0° |
| C18 | C19 | N22 | HN22 | 166.3° | 25.0° |
| C17 | C19 | N22 | C16 | 38.5° | 85.0° |
| C17 | C19 | N22 | H19 | 118.9° | 120.0° |
| C17 | C19 | C18 | H18 | 58.0° | 60.0° |
| C17 | C19 | C18 | H18A | 62.0° | 180.0° |
| C17 | C19 | C18 | H18B | 178.0° | 60.0° |
| C19 | C17 | H17 | H17A | 120.0° | 119.9° |
| C19 | C17 | H17 | H17B | 120.0° | 120.0° |
| C19 | C17 | H17A | H17B | 120.0° | 120.0° |
| C17 | C19 | N22 | HN22 | 81.5° | 95.0° |
| N21 | C16 | N22 | S25 | 176.2° | 179.7° |
| N21 | C16 | N22 | C19 | 176.4° | 0.0° |
| C16 | N21 | C11 | C5 | 179.9° | 180.0° |
| N21 | C16 | N22 | HN22 | 63.6° | 179.9° |
| C16 | N22 | C19 | HN22 | 120.0° | 180.0° |
| N22 | C16 | N21 | C11 | 179.4° | 180.0° |
| C16 | N22 | C19 | H19 | 157.4° | 35.0° |
| S25 | C16 | N22 | C19 | 7.4° | 179.7° |
| S25 | C16 | N21 | C11 | 2.8° | 0.3° |
| S25 | C16 | N22 | HN22 | 112.6° | 0.3° |
| C9 | C15 | C14 | O23 | 170.6° | 179.7° |
| C15 | C9 | C4 | C5 | 173.9° | 180.0° |
| C15 | C9 | C4 | C7 | 166.6° | 179.9° |
| C9 | C15 | O23 | C8 | 175.6° | 179.9° |
| C9 | C15 | C14 | C10 | 7.3° | 0.0° |
| C9 | C15 | C14 | N20 | 171.9° | 180.0° |
| C15 | C9 | C4 | H4 | 6.1° | 0.0° |
| C15 | C9 | C7 | H7 | 6.6° | 0.1° |
| C15 | C14 | C10 | C12 | 41.9° | 132.5° |
| C15 | C14 | C10 | C3 | 134.6° | 47.5° |
| C14 | C15 | C9 | C4 | 40.1° | 132.7° |
| C14 | C15 | C9 | C7 | 153.2° | 47.5° |
| C15 | C14 | N20 | C8 | 0.3° | 0.0° |
| C14 | C15 | O23 | C8 | 1.7° | 0.4° |
| C15 | C14 | C10 | N20 | 179.1° | 180.0° |
| O23 | C15 | C9 | C4 | 130.3° | 47.7° |
| O23 | C15 | C9 | C7 | 36.4° | 132.2° |
| C15 | O23 | C8 | N20 | 1.6° | 0.4° |
| O23 | C15 | C14 | C10 | 177.9° | 179.7° |
| O23 | C15 | C14 | N20 | 1.3° | 0.3° |
| C15 | O23 | C8 | H8 | 178.4° | 179.8° |
| N22 | C19 | C18 | H18 | 64.5° | 180.0° |
| N22 | C19 | C18 | H18A | 175.5° | 60.0° |
| N22 | C19 | C18 | H18B | 55.5° | 59.9° |
| N22 | C19 | C17 | H17 | 81.5° | 60.0° |
| N22 | C19 | C17 | H17A | 158.6° | 60.0° |
| N22 | C19 | C17 | H17B | 38.5° | 180.0° |
| C11 | C5 | C4 | H5 | 180.0° | 179.9° |
| C11 | C5 | C4 | C9 | 3.8° | 0.1° |
| C11 | C5 | C4 | H4 | 176.2° | 179.9° |
| N21 | C11 | C5 | C4 | 179.4° | 179.9° |
| N21 | C11 | C5 | H5 | 0.6° | 0.0° |
| C6 | C12 | C10 | F24 | 179.5° | 179.6° |
| C12 | C6 | C2 | C1 | 1.0° | 0.1° |
| C12 | C6 | C2 | H6 | 180.0° | 179.9° |
| C6 | C12 | C10 | C3 | 1.8° | 0.1° |
| C6 | C12 | C10 | C14 | 178.1° | 180.0° |
| C12 | C6 | C2 | H2 | 179.0° | 180.0° |
| C12 | C10 | C3 | C1 | 2.1° | 0.1° |
| C10 | C12 | C6 | C2 | 0.2° | 0.1° |
| C12 | C10 | C3 | C14 | 176.6° | 179.9° |
| C12 | C10 | C14 | N20 | 139.0° | 47.5° |
| C12 | C10 | C3 | H3 | 177.9° | 180.0° |
| C10 | C12 | C6 | H6 | 179.8° | 180.0° |
| F24 | C12 | C6 | C2 | 179.7° | 179.7° |
| F24 | C12 | C10 | C3 | 178.7° | 179.7° |
| F24 | C12 | C10 | C14 | 2.4° | 0.3° |
| F24 | C12 | C6 | H6 | 0.3° | 0.3° |
| C2 | C1 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C6 | H2 | 180.0° | 179.9° |
| C2 | C1 | C3 | C10 | 1.0° | 0.1° |
| C2 | C1 | C3 | H3 | 179.0° | 180.0° |
| C1 | C2 | C6 | H6 | 179.0° | 180.0° |
| C3 | C1 | C2 | C6 | 0.6° | 0.1° |
| C1 | C3 | C10 | H3 | 180.0° | 180.0° |
| C1 | C3 | C10 | C14 | 178.7° | 180.0° |
| C3 | C1 | C2 | H2 | 179.4° | 180.0° |
| C6 | C2 | C1 | H1 | 179.4° | 179.9° |
| C3 | C10 | C14 | N20 | 44.6° | 132.5° |
| C10 | C3 | C1 | H1 | 179.0° | 179.9° |
| C5 | C4 | C9 | H4 | 180.0° | 180.0° |
| C5 | C4 | C9 | C7 | 7.3° | 0.1° |
| C9 | C4 | C5 | H5 | 176.2° | 180.0° |
| C4 | C9 | C7 | H7 | 173.2° | 180.0° |
| C7 | C9 | C4 | H4 | 172.7° | 179.9° |
| N20 | C8 | O23 | H8 | 180.0° | 179.8° |
| C8 | N20 | C14 | C10 | 178.9° | 180.0° |
| O23 | C8 | N20 | C14 | 0.8° | 0.3° |
| C14 | C10 | C3 | H3 | 1.3° | 0.0° |
| C14 | N20 | C8 | H8 | 179.2° | 180.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 175.6° | 60.0° |
| H18A | C18 | C19 | H19 | 55.6° | 60.0° |
| H18B | C18 | C19 | H19 | 64.5° | 180.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.1° |
| H17 | C17 | C19 | H19 | 40.5° | 180.0° |
| H17A | C17 | C19 | H19 | 79.4° | 60.0° |
| H17B | C17 | C19 | H19 | 160.5° | 60.0° |
| H19 | C19 | N22 | HN22 | 37.4° | 145.0° |
| H1 | C1 | C2 | H2 | 0.6° | 0.0° |
| H1 | C1 | C3 | H3 | 1.0° | 0.0° |
| H2 | C2 | C6 | H6 | 1.0° | 0.1° |
| H4 | C4 | C5 | H5 | 3.8° | 0.0° |
