FRS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N33 | N35 | sing | 1.40Å | 1.41Å | Aromatic |
| N33 | C32 | sing | 1.34Å | 1.36Å | Aromatic |
| N29 | C30 | sing | 1.40Å | 1.37Å | |
| N29 | C28 | sing | 1.39Å | 1.36Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| C30 | N35 | doub | 1.31Å | 1.34Å | Aromatic |
| C30 | N31 | sing | 1.34Å | 1.34Å | Aromatic |
| C28 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | N26 | sing | 1.33Å | 1.35Å | Aromatic |
| C27 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C23 | N22 | sing | 1.39Å | 1.36Å | |
| C23 | N24 | doub | 1.33Å | 1.35Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.49Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C15 | N14 | doub | 1.33Å | 1.36Å | |
| C15 | N17 | sing | 1.35Å | 1.32Å | |
| C15 | S16 | sing | 1.72Å | 1.73Å | |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| C12 | N11 | sing | 1.35Å | 1.34Å | |
| C12 | N14 | sing | 1.34Å | 1.34Å | |
| C10 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.41Å | 1.34Å | |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C5 | O4 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | F9 | sing | 1.40Å | 1.32Å | |
| C6 | F8 | sing | 1.40Å | 1.32Å | |
| C6 | F7 | sing | 1.40Å | 1.32Å | |
| C3 | C2 | doub | 1.34Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C2 | O4 | sing | 1.34Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N17 | C18 | sing | 1.36Å | 1.39Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | doub | 1.33Å | 1.38Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | S16 | sing | 1.77Å | 1.73Å | |
| C21 | N22 | sing | 1.46Å | 1.45Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N26 | C25 | doub | 1.32Å | 1.34Å | Aromatic |
| C25 | N24 | sing | 1.32Å | 1.34Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C32 | N31 | doub | 1.31Å | 1.36Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| N33 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N35 | N33 | C32 | 108.1° | 106.5° |
| N33 | N35 | C30 | 103.3° | 106.7° |
| N35 | N33 | H17 | 125.9° | 126.7° |
| N33 | C32 | N31 | 109.6° | 108.2° |
| N33 | C32 | H32 | 125.2° | 125.9° |
| C32 | N33 | H17 | 125.9° | 126.8° |
| C30 | N29 | C28 | 127.3° | 120.0° |
| C30 | N29 | HN29 | 116.3° | 120.0° |
| N29 | C30 | N35 | 120.8° | 125.6° |
| N29 | C30 | N31 | 124.7° | 125.6° |
| C28 | N29 | HN29 | 116.3° | 120.0° |
| N29 | C28 | C27 | 124.0° | 120.4° |
| N29 | C28 | N26 | 117.4° | 120.5° |
| N35 | C30 | N31 | 114.4° | 108.8° |
| C30 | N31 | C32 | 104.6° | 109.8° |
| C27 | C28 | N26 | 118.6° | 119.1° |
| C28 | C27 | C23 | 118.7° | 118.2° |
| C28 | C27 | H27 | 120.6° | 120.9° |
| C28 | N26 | C25 | 121.6° | 120.8° |
| C23 | C27 | H27 | 120.7° | 120.9° |
| C27 | C23 | N22 | 121.6° | 120.5° |
| C27 | C23 | N24 | 119.6° | 119.0° |
| N22 | C23 | N24 | 118.8° | 120.5° |
| C23 | N22 | C21 | 120.4° | 120.0° |
| C23 | N22 | HN22 | 106.0° | 119.9° |
| C23 | N24 | C25 | 120.5° | 120.9° |
| C19 | C20 | C21 | 107.0° | 109.5° |
| C19 | C20 | H20 | 110.3° | 109.5° |
| C19 | C20 | H20A | 110.8° | 109.5° |
| C20 | C19 | C18 | 124.5° | 127.2° |
| C20 | C19 | S16 | 124.6° | 127.3° |
| C21 | C20 | H20 | 110.3° | 109.5° |
| C21 | C20 | H20A | 110.8° | 109.5° |
| C20 | C21 | N22 | 108.5° | 109.5° |
| C20 | C21 | H21 | 109.8° | 109.5° |
| C20 | C21 | H21A | 110.0° | 109.5° |
| H20 | C20 | H20A | 107.5° | 109.5° |
| N14 | C15 | N17 | 117.4° | 127.1° |
| N14 | C15 | S16 | 126.7° | 127.1° |
| C15 | N14 | C12 | 124.0° | 120.0° |
| N17 | C15 | S16 | 115.9° | 105.8° |
| C15 | N17 | C18 | 110.1° | 117.0° |
| C15 | N17 | HN17 | 124.9° | 121.5° |
| C15 | S16 | C19 | 88.6° | 94.9° |
| O13 | C12 | N11 | 121.3° | 120.1° |
| O13 | C12 | N14 | 121.4° | 120.0° |
| N11 | C12 | N14 | 117.3° | 120.0° |
| C12 | N11 | C10 | 123.8° | 120.0° |
| C12 | N11 | HN11 | 118.1° | 120.0° |
| C5 | C10 | C3 | 113.4° | 106.7° |
| C5 | C10 | N11 | 127.5° | 126.6° |
| C10 | C5 | C6 | 137.3° | 125.8° |
| C10 | C5 | O4 | 104.6° | 108.3° |
| C3 | C10 | N11 | 119.0° | 126.6° |
| C10 | C3 | C2 | 102.0° | 106.8° |
| C10 | C3 | H3 | 129.0° | 126.5° |
| C10 | N11 | HN11 | 118.1° | 120.0° |
| C6 | C5 | O4 | 118.1° | 125.9° |
| C5 | C6 | F9 | 110.9° | 109.4° |
| C5 | C6 | F8 | 108.2° | 109.4° |
| C5 | C6 | F7 | 110.4° | 109.5° |
| C5 | O4 | C2 | 108.8° | 109.6° |
| F9 | C6 | F8 | 109.3° | 109.5° |
| F9 | C6 | F7 | 108.8° | 109.5° |
| F8 | C6 | F7 | 109.2° | 109.5° |
| C2 | C3 | H3 | 129.0° | 126.6° |
| C3 | C2 | C1 | 132.7° | 125.7° |
| C3 | C2 | O4 | 111.2° | 108.6° |
| C1 | C2 | O4 | 116.1° | 125.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C18 | N17 | HN17 | 125.0° | 121.5° |
| N17 | C18 | C19 | 114.6° | 116.8° |
| N17 | C18 | H18 | 122.7° | 121.6° |
| C19 | C18 | H18 | 122.7° | 121.6° |
| C18 | C19 | S16 | 110.9° | 105.5° |
| N22 | C21 | H21 | 109.8° | 109.5° |
| N22 | C21 | H21A | 110.0° | 109.4° |
| C21 | N22 | HN22 | 106.0° | 120.0° |
| H21 | C21 | H21A | 108.7° | 109.5° |
| N26 | C25 | N24 | 120.9° | 121.9° |
| N26 | C25 | H25 | 119.5° | 119.0° |
| N24 | C25 | H25 | 119.6° | 119.1° |
| N31 | C32 | H32 | 125.2° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N35 | N33 | C32 | H17 | 180.0° | 179.8° |
| N33 | N35 | C30 | N29 | 180.0° | 180.0° |
| N33 | N35 | C30 | N31 | 0.2° | 0.0° |
| N35 | N33 | C32 | N31 | 0.0° | 0.0° |
| N35 | N33 | C32 | H32 | 180.0° | 180.0° |
| C32 | N33 | N35 | C30 | 0.2° | 0.0° |
| N33 | C32 | N31 | C30 | 0.1° | 0.0° |
| N33 | C32 | N31 | H32 | 180.0° | 180.0° |
| C30 | N29 | C28 | HN29 | 180.0° | 179.9° |
| N29 | C30 | N35 | N31 | 179.7° | 180.0° |
| C30 | N29 | C28 | C27 | 0.7° | 174.8° |
| C30 | N29 | C28 | N26 | 179.7° | 4.8° |
| N29 | C30 | N31 | C32 | 179.9° | 180.0° |
| C28 | N29 | C30 | N35 | 164.6° | 174.9° |
| C28 | N29 | C30 | N31 | 15.6° | 5.1° |
| N29 | C28 | C27 | N26 | 179.6° | 179.7° |
| N29 | C28 | C27 | C23 | 179.5° | 180.0° |
| N29 | C28 | C27 | H27 | 0.5° | 0.1° |
| N29 | C28 | N26 | C25 | 179.7° | 180.0° |
| HN29 | N29 | C30 | N35 | 15.4° | 5.2° |
| HN29 | N29 | C30 | N31 | 164.3° | 174.9° |
| HN29 | N29 | C28 | C27 | 179.2° | 5.3° |
| HN29 | N29 | C28 | N26 | 0.4° | 175.1° |
| N35 | C30 | N31 | C32 | 0.2° | 0.0° |
| C30 | N35 | N33 | H17 | 179.9° | 179.7° |
| C30 | N31 | C32 | H32 | 179.9° | 180.0° |
| C28 | C27 | C23 | H27 | 180.0° | 180.0° |
| C28 | C27 | C23 | N22 | 179.7° | 180.0° |
| C28 | C27 | C23 | N24 | 0.1° | 0.0° |
| C27 | C28 | N26 | C25 | 0.1° | 0.3° |
| N26 | C28 | C27 | C23 | 0.1° | 0.3° |
| N26 | C28 | C27 | H27 | 179.9° | 179.7° |
| C28 | N26 | C25 | N24 | 0.3° | 0.0° |
| C28 | N26 | C25 | H25 | 179.7° | 180.0° |
| C27 | C23 | N22 | N24 | 179.8° | 180.0° |
| C27 | C23 | N22 | C21 | 1.0° | 0.0° |
| C27 | C23 | N22 | HN22 | 119.0° | 180.0° |
| C27 | C23 | N24 | C25 | 0.0° | 0.4° |
| H27 | C27 | C23 | N22 | 0.3° | 0.0° |
| H27 | C27 | C23 | N24 | 179.9° | 180.0° |
| C23 | N22 | C21 | C20 | 109.4° | 180.0° |
| C23 | N22 | C21 | HN22 | 120.0° | 180.0° |
| C23 | N22 | C21 | H21 | 10.7° | 60.0° |
| C23 | N22 | C21 | H21A | 130.2° | 60.0° |
| N22 | C23 | N24 | C25 | 179.9° | 179.7° |
| N24 | C23 | N22 | C21 | 179.2° | 180.0° |
| N24 | C23 | N22 | HN22 | 60.8° | 0.0° |
| C23 | N24 | C25 | N26 | 0.2° | 0.4° |
| C23 | N24 | C25 | H25 | 179.8° | 179.6° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 121.0° | 120.0° |
| C19 | C20 | H20 | H20A | 121.0° | 120.0° |
| C20 | C19 | S16 | C15 | 179.6° | 179.9° |
| C20 | C19 | C18 | N17 | 179.6° | 180.0° |
| C20 | C19 | C18 | S16 | 179.6° | 179.8° |
| C20 | C19 | C18 | H18 | 0.4° | 0.0° |
| C19 | C20 | C21 | N22 | 159.5° | 180.0° |
| C19 | C20 | C21 | H21 | 80.6° | 60.0° |
| C19 | C20 | C21 | H21A | 39.1° | 60.0° |
| C21 | C20 | H20 | H20A | 121.0° | 120.0° |
| C21 | C20 | C19 | C18 | 149.6° | 95.0° |
| C21 | C20 | C19 | S16 | 29.9° | 84.7° |
| C20 | C21 | N22 | H21 | 120.0° | 120.0° |
| C20 | C21 | N22 | H21A | 120.4° | 120.0° |
| C20 | C21 | H21 | H21A | 120.4° | 120.0° |
| C20 | C21 | N22 | HN22 | 10.6° | 0.0° |
| H20 | C20 | C19 | C18 | 29.6° | 145.0° |
| H20 | C20 | C19 | S16 | 150.0° | 35.3° |
| H20 | C20 | C21 | N22 | 39.4° | 60.0° |
| H20 | C20 | C21 | H21 | 159.4° | 180.0° |
| H20 | C20 | C21 | H21A | 81.0° | 60.0° |
| H20A | C20 | C19 | C18 | 89.4° | 25.0° |
| H20A | C20 | C19 | S16 | 91.0° | 155.3° |
| H20A | C20 | C21 | N22 | 79.6° | 60.0° |
| H20A | C20 | C21 | H21 | 40.4° | 60.0° |
| H20A | C20 | C21 | H21A | 160.0° | 180.0° |
| N14 | C15 | N17 | S16 | 179.9° | 179.7° |
| C15 | N14 | C12 | O13 | 0.0° | 0.0° |
| C15 | N14 | C12 | N11 | 179.9° | 180.0° |
| N14 | C15 | N17 | C18 | 180.0° | 180.0° |
| N14 | C15 | N17 | HN17 | 0.0° | 0.1° |
| N14 | C15 | S16 | C19 | 179.9° | 180.0° |
| N17 | C15 | N14 | C12 | 180.0° | 180.0° |
| C15 | N17 | C18 | HN17 | 180.0° | 179.9° |
| C15 | N17 | C18 | C19 | 0.1° | 0.1° |
| C15 | N17 | C18 | H18 | 179.9° | 180.0° |
| N17 | C15 | S16 | C19 | 0.0° | 0.3° |
| S16 | C15 | N14 | C12 | 0.1° | 0.3° |
| S16 | C15 | N17 | C18 | 0.1° | 0.3° |
| S16 | C15 | N17 | HN17 | 179.9° | 179.8° |
| C15 | S16 | C19 | C18 | 0.0° | 0.3° |
| O13 | C12 | N11 | N14 | 179.9° | 180.0° |
| O13 | C12 | N11 | C10 | 0.5° | 0.0° |
| O13 | C12 | N11 | HN11 | 179.5° | 180.0° |
| C12 | N11 | C10 | C5 | 124.1° | 180.0° |
| C12 | N11 | C10 | C3 | 57.4° | 0.3° |
| C12 | N11 | C10 | HN11 | 180.0° | 180.0° |
| N14 | C12 | N11 | C10 | 179.6° | 180.0° |
| N14 | C12 | N11 | HN11 | 0.4° | 0.0° |
| C5 | C10 | C3 | N11 | 178.7° | 179.7° |
| C10 | C5 | C6 | O4 | 178.4° | 180.0° |
| C10 | C5 | C6 | F9 | 43.7° | 90.1° |
| C10 | C5 | C6 | F8 | 76.2° | 150.0° |
| C10 | C5 | C6 | F7 | 164.4° | 30.0° |
| C5 | C10 | C3 | C2 | 0.3° | 0.0° |
| C5 | C10 | C3 | H3 | 179.7° | 180.0° |
| C10 | C5 | O4 | C2 | 0.5° | 0.0° |
| C5 | C10 | N11 | HN11 | 55.9° | 0.0° |
| C3 | C10 | C5 | C6 | 179.1° | 180.0° |
| C3 | C10 | C5 | O4 | 0.5° | 0.0° |
| C10 | C3 | C2 | H3 | 180.0° | 180.0° |
| C10 | C3 | C2 | C1 | 179.9° | 180.0° |
| C10 | C3 | C2 | O4 | 0.0° | 0.0° |
| C3 | C10 | N11 | HN11 | 122.6° | 179.7° |
| N11 | C10 | C5 | C6 | 0.5° | 0.3° |
| N11 | C10 | C5 | O4 | 178.1° | 179.7° |
| N11 | C10 | C3 | C2 | 178.4° | 179.7° |
| N11 | C10 | C3 | H3 | 1.6° | 0.3° |
| C5 | C6 | F9 | F8 | 119.2° | 119.9° |
| C5 | C6 | F9 | F7 | 121.6° | 120.0° |
| C5 | C6 | F8 | F7 | 120.2° | 120.0° |
| C6 | C5 | O4 | C2 | 179.4° | 180.0° |
| O4 | C5 | C6 | F9 | 137.9° | 90.0° |
| O4 | C5 | C6 | F8 | 102.2° | 30.0° |
| O4 | C5 | C6 | F7 | 17.2° | 150.0° |
| C5 | O4 | C2 | C3 | 0.3° | 0.0° |
| C5 | O4 | C2 | C1 | 179.7° | 180.0° |
| F9 | C6 | F8 | F7 | 118.9° | 120.0° |
| C3 | C2 | C1 | O4 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 163.0° | 90.0° |
| C3 | C2 | C1 | H1A | 77.0° | 150.0° |
| C3 | C2 | C1 | H1B | 43.0° | 30.0° |
| H3 | C3 | C2 | C1 | 0.0° | 0.0° |
| H3 | C3 | C2 | O4 | 180.0° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| O4 | C2 | C1 | H1 | 16.9° | 90.0° |
| O4 | C2 | C1 | H1A | 103.1° | 30.0° |
| O4 | C2 | C1 | H1B | 136.9° | 150.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| N17 | C18 | C19 | H18 | 180.0° | 179.9° |
| N17 | C18 | C19 | S16 | 0.1° | 0.2° |
| HN17 | N17 | C18 | C19 | 179.9° | 180.0° |
| HN17 | N17 | C18 | H18 | 0.1° | 0.1° |
| H18 | C18 | C19 | S16 | 179.9° | 179.7° |
| N22 | C21 | H21 | H21A | 120.4° | 120.0° |
| H21 | C21 | N22 | HN22 | 130.7° | 120.0° |
| H21A | C21 | N22 | HN22 | 109.8° | 120.0° |
| N26 | C25 | N24 | H25 | 180.0° | 180.0° |
| N31 | C32 | N33 | H17 | 180.0° | 179.7° |
| H32 | C32 | N33 | H17 | 0.0° | 0.3° |
