3F5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.30Å | Aromatic |
| N3 | C9 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C8 | doub | 1.40Å | 1.34Å | Aromatic |
| C4 | N10 | sing | 1.39Å | 1.37Å | |
| N5 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| N5 | C9 | sing | 1.38Å | 1.30Å | Aromatic |
| N5 | C11 | sing | 1.47Å | 1.44Å | |
| C6 | N7 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | N20 | sing | 1.38Å | 1.34Å | |
| N7 | C8 | sing | 1.36Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | O12 | sing | 1.44Å | 1.44Å | |
| C11 | C15 | sing | 1.55Å | 1.50Å | |
| O12 | C13 | sing | 1.44Å | 1.45Å | |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| C13 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.55Å | 1.49Å | |
| C14 | O19 | sing | 1.43Å | 1.42Å | |
| C15 | O18 | sing | 1.43Å | 1.45Å | |
| C16 | O17 | sing | 1.43Å | 1.42Å | |
| O17 | C22 | sing | 1.43Å | 1.42Å | |
| N20 | C21 | sing | 1.47Å | 1.50Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | O24 | doub | 1.21Å | 1.23Å | |
| C23 | N25 | sing | 1.35Å | 1.31Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| N10 | HN1A | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| N25 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 120.2° | 121.2° |
| N1 | C2 | N3 | 120.7° | 122.4° |
| N1 | C2 | H2 | 119.7° | 118.8° |
| N1 | C4 | C8 | 118.9° | 118.5° |
| N1 | C4 | N10 | 121.0° | 120.8° |
| C2 | N3 | C9 | 120.2° | 120.7° |
| N3 | C2 | H2 | 119.7° | 118.8° |
| N3 | C9 | N5 | 131.7° | 134.8° |
| N3 | C9 | C8 | 120.7° | 119.1° |
| C8 | C4 | N10 | 120.2° | 120.8° |
| C4 | C8 | N7 | 132.2° | 134.5° |
| C4 | C8 | C9 | 119.3° | 118.2° |
| C4 | N10 | HN10 | 109.5° | 120.0° |
| C4 | N10 | HN1A | 109.5° | 120.0° |
| C6 | N5 | C9 | 108.0° | 107.5° |
| C6 | N5 | C11 | 126.9° | 126.2° |
| N5 | C6 | N7 | 108.5° | 109.7° |
| N5 | C6 | N20 | 123.5° | 125.2° |
| C9 | N5 | C11 | 124.7° | 126.3° |
| N5 | C9 | C8 | 107.6° | 106.1° |
| N5 | C11 | O12 | 107.6° | 110.4° |
| N5 | C11 | C15 | 112.3° | 110.4° |
| N5 | C11 | H11 | 107.1° | 110.4° |
| N7 | C6 | N20 | 128.0° | 125.1° |
| C6 | N7 | C8 | 107.5° | 109.4° |
| C6 | N20 | C21 | 119.8° | 120.0° |
| C6 | N20 | HN20 | 106.2° | 120.0° |
| N7 | C8 | C9 | 108.3° | 107.3° |
| O12 | C11 | C15 | 103.5° | 104.8° |
| C11 | O12 | C13 | 105.4° | 105.3° |
| O12 | C11 | H11 | 115.4° | 110.4° |
| C11 | C15 | C14 | 101.9° | 104.1° |
| C11 | C15 | O18 | 110.2° | 110.5° |
| C15 | C11 | H11 | 110.9° | 110.4° |
| C11 | C15 | H15 | 114.0° | 110.5° |
| O12 | C13 | C14 | 105.7° | 104.8° |
| O12 | C13 | C16 | 107.0° | 110.4° |
| O12 | C13 | H13 | 113.7° | 110.3° |
| C14 | C13 | C16 | 110.3° | 110.4° |
| C13 | C14 | C15 | 104.0° | 104.0° |
| C13 | C14 | O19 | 109.1° | 110.5° |
| C14 | C13 | H13 | 110.7° | 110.4° |
| C13 | C14 | H14 | 113.4° | 110.6° |
| C13 | C16 | O17 | 108.0° | 109.5° |
| C16 | C13 | H13 | 109.4° | 110.4° |
| C13 | C16 | H16 | 110.0° | 109.5° |
| C13 | C16 | H16A | 109.9° | 109.4° |
| C15 | C14 | O19 | 109.9° | 110.5° |
| C14 | C15 | O18 | 110.0° | 110.5° |
| C15 | C14 | H14 | 112.6° | 110.5° |
| C14 | C15 | H15 | 114.3° | 110.5° |
| O19 | C14 | H14 | 107.7° | 110.6° |
| C14 | O19 | HO19 | 109.5° | 114.0° |
| O18 | C15 | H15 | 106.4° | 110.6° |
| C15 | O18 | HO18 | 109.5° | 113.9° |
| C16 | O17 | C22 | 110.9° | 114.0° |
| O17 | C16 | H16 | 109.9° | 109.5° |
| O17 | C16 | H16A | 110.0° | 109.5° |
| O17 | C22 | C23 | 108.1° | 109.4° |
| O17 | C22 | H22 | 109.9° | 109.5° |
| O17 | C22 | H22A | 110.0° | 109.5° |
| C21 | N20 | HN20 | 106.1° | 120.0° |
| N20 | C21 | H21 | 109.5° | 109.5° |
| N20 | C21 | H21A | 109.5° | 109.5° |
| N20 | C21 | H21B | 109.5° | 109.4° |
| C22 | C23 | O24 | 120.0° | 120.0° |
| C22 | C23 | N25 | 120.0° | 120.0° |
| C23 | C22 | H22 | 110.0° | 109.5° |
| C23 | C22 | H22A | 109.9° | 109.4° |
| O24 | C23 | N25 | 120.0° | 120.0° |
| C23 | N25 | HN25 | 120.0° | 120.0° |
| C23 | N25 | HN2A | 120.0° | 120.0° |
| HN10 | N10 | HN1A | 109.5° | 120.0° |
| H16 | C16 | H16A | 109.0° | 109.4° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.4° | 109.5° |
| H22 | C22 | H22A | 109.0° | 109.5° |
| HN25 | N25 | HN2A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C9 | 1.6° | 0.0° |
| C2 | N1 | C4 | C8 | 1.3° | 0.0° |
| C2 | N1 | C4 | N10 | 179.6° | 179.9° |
| C4 | N1 | C2 | N3 | 1.4° | 0.0° |
| N1 | C4 | C8 | N10 | 179.1° | 179.9° |
| N1 | C4 | C8 | N7 | 178.4° | 179.9° |
| N1 | C4 | C8 | C9 | 3.6° | 0.1° |
| C4 | N1 | C2 | H2 | 178.6° | 180.0° |
| N1 | C4 | N10 | HN10 | 0.0° | 0.1° |
| N1 | C4 | N10 | HN1A | 120.0° | 180.0° |
| C2 | N3 | C9 | N5 | 178.2° | 180.0° |
| C2 | N3 | C9 | C8 | 0.7° | 0.0° |
| N3 | C9 | C8 | C4 | 3.4° | 0.1° |
| N3 | C9 | N5 | C6 | 179.1° | 180.0° |
| N3 | C9 | N5 | C8 | 179.0° | 180.0° |
| N3 | C9 | N5 | C11 | 6.1° | 0.0° |
| N3 | C9 | C8 | N7 | 179.4° | 179.9° |
| C9 | N3 | C2 | H2 | 178.3° | 180.0° |
| C4 | C8 | C9 | N5 | 175.7° | 180.0° |
| C4 | C8 | N7 | C6 | 176.8° | 180.0° |
| C4 | C8 | N7 | C9 | 175.2° | 180.0° |
| C8 | C4 | N10 | HN10 | 179.1° | 180.0° |
| C8 | C4 | N10 | HN1A | 59.1° | 0.1° |
| N10 | C4 | C8 | N7 | 2.5° | 0.0° |
| N10 | C4 | C8 | C9 | 177.3° | 180.0° |
| C4 | N10 | HN10 | HN1A | 120.0° | 179.9° |
| C6 | N5 | C9 | C11 | 173.0° | 180.0° |
| N5 | C6 | N7 | N20 | 179.5° | 180.0° |
| N5 | C6 | N7 | C8 | 2.7° | 0.0° |
| C6 | N5 | C9 | C8 | 1.9° | 0.0° |
| C6 | N5 | C11 | O12 | 42.9° | 43.6° |
| C6 | N5 | C11 | C15 | 70.3° | 71.8° |
| N5 | C6 | N20 | C21 | 174.8° | 180.0° |
| C6 | N5 | C11 | H11 | 167.6° | 165.9° |
| N5 | C6 | N20 | HN20 | 54.9° | 0.1° |
| C9 | N5 | C6 | N7 | 2.9° | 0.0° |
| C9 | N5 | C6 | N20 | 177.5° | 180.0° |
| N5 | C9 | C8 | N7 | 0.2° | 0.0° |
| C9 | N5 | C11 | O12 | 128.8° | 136.5° |
| C9 | N5 | C11 | C15 | 118.0° | 108.2° |
| C9 | N5 | C11 | H11 | 4.1° | 14.2° |
| C11 | N5 | C6 | N7 | 175.7° | 180.0° |
| C11 | N5 | C6 | N20 | 4.7° | 0.1° |
| C11 | N5 | C9 | C8 | 174.9° | 180.0° |
| N5 | C11 | O12 | C15 | 119.0° | 118.8° |
| N5 | C11 | O12 | H11 | 119.5° | 122.3° |
| N5 | C11 | C15 | H11 | 119.9° | 122.3° |
| N5 | C11 | O12 | C13 | 160.8° | 159.3° |
| N5 | C11 | C15 | C14 | 159.3° | 142.8° |
| N5 | C11 | C15 | O18 | 83.9° | 98.5° |
| N5 | C11 | C15 | H15 | 35.7° | 24.2° |
| C6 | N7 | C8 | C9 | 1.5° | 0.0° |
| N7 | C6 | N20 | C21 | 5.7° | 0.0° |
| N7 | C6 | N20 | HN20 | 125.6° | 179.9° |
| N20 | C6 | N7 | C8 | 177.8° | 179.9° |
| C6 | N20 | C21 | HN20 | 120.0° | 179.9° |
| C6 | N20 | C21 | H21 | 180.0° | 180.0° |
| C6 | N20 | C21 | H21A | 60.0° | 59.9° |
| C6 | N20 | C21 | H21B | 60.0° | 60.1° |
| O12 | C11 | C15 | H11 | 124.4° | 118.8° |
| C11 | O12 | C13 | C14 | 22.9° | 40.5° |
| C11 | O12 | C13 | C16 | 140.5° | 159.4° |
| O12 | C11 | C15 | C14 | 43.6° | 23.9° |
| O12 | C11 | C15 | O18 | 160.4° | 142.6° |
| C11 | O12 | C13 | H13 | 98.6° | 78.3° |
| O12 | C11 | C15 | H15 | 80.0° | 94.7° |
| C15 | C11 | O12 | C13 | 41.8° | 40.5° |
| C11 | C15 | C14 | C13 | 28.4° | 0.1° |
| C11 | C15 | C14 | O18 | 116.9° | 118.7° |
| C11 | C15 | C14 | H15 | 123.5° | 118.6° |
| C11 | C15 | C14 | O19 | 88.3° | 118.7° |
| C11 | C15 | O18 | H15 | 124.1° | 122.6° |
| C11 | C15 | C14 | H14 | 151.6° | 118.6° |
| C11 | C15 | O18 | HO18 | 180.0° | 179.9° |
| O12 | C13 | C14 | C16 | 115.3° | 118.8° |
| O12 | C13 | C14 | H13 | 123.5° | 118.8° |
| O12 | C13 | C16 | H13 | 123.6° | 122.3° |
| O12 | C13 | C14 | C15 | 4.3° | 24.0° |
| O12 | C13 | C14 | O19 | 112.9° | 142.6° |
| O12 | C13 | C16 | O17 | 55.1° | 66.4° |
| C13 | O12 | C11 | H11 | 79.6° | 78.4° |
| O12 | C13 | C14 | H14 | 127.0° | 94.7° |
| O12 | C13 | C16 | H16 | 64.9° | 173.5° |
| O12 | C13 | C16 | H16A | 175.1° | 53.6° |
| C14 | C13 | C16 | H13 | 121.9° | 122.3° |
| C13 | C14 | C15 | O19 | 116.7° | 118.6° |
| C13 | C14 | C15 | H14 | 123.1° | 118.7° |
| C13 | C14 | O19 | H14 | 123.5° | 122.7° |
| C13 | C14 | C15 | O18 | 145.3° | 118.6° |
| C14 | C13 | C16 | O17 | 59.4° | 178.2° |
| C13 | C14 | C15 | H15 | 95.0° | 118.6° |
| C14 | C13 | C16 | H16 | 179.4° | 58.1° |
| C14 | C13 | C16 | H16A | 60.6° | 61.8° |
| C13 | C14 | O19 | HO19 | 180.0° | 180.0° |
| C16 | C13 | C14 | C15 | 111.0° | 142.9° |
| C16 | C13 | C14 | O19 | 131.7° | 98.6° |
| C13 | C16 | O17 | H16 | 120.0° | 120.0° |
| C13 | C16 | O17 | H16A | 120.0° | 120.0° |
| C13 | C16 | O17 | C22 | 168.7° | 180.0° |
| C16 | C13 | C14 | H14 | 11.6° | 24.2° |
| C13 | C16 | H16 | H16A | 120.6° | 119.9° |
| C15 | C14 | O19 | H14 | 123.1° | 122.7° |
| C14 | C15 | O18 | H15 | 124.3° | 122.7° |
| C14 | C15 | C11 | H11 | 80.8° | 94.9° |
| C15 | C14 | C13 | H13 | 127.8° | 94.8° |
| C14 | C15 | O18 | HO18 | 68.4° | 65.4° |
| C15 | C14 | O19 | HO19 | 66.6° | 65.4° |
| O19 | C14 | C15 | O18 | 28.6° | 0.0° |
| O19 | C14 | C13 | H13 | 10.6° | 23.8° |
| O19 | C14 | C15 | H15 | 148.3° | 122.8° |
| O18 | C15 | C11 | H11 | 36.0° | 23.8° |
| O18 | C15 | C14 | H14 | 91.5° | 122.7° |
| C16 | O17 | C22 | C23 | 150.3° | 180.0° |
| O17 | C16 | C13 | H13 | 178.7° | 55.8° |
| O17 | C16 | H16 | H16A | 120.6° | 120.0° |
| C16 | O17 | C22 | H22 | 89.7° | 60.0° |
| C16 | O17 | C22 | H22A | 30.3° | 60.0° |
| O17 | C22 | C23 | H22 | 120.0° | 120.0° |
| O17 | C22 | C23 | H22A | 120.0° | 120.0° |
| O17 | C22 | C23 | O24 | 39.4° | 0.0° |
| O17 | C22 | C23 | N25 | 139.2° | 180.0° |
| C22 | O17 | C16 | H16 | 71.3° | 60.0° |
| C22 | O17 | C16 | H16A | 48.7° | 60.0° |
| O17 | C22 | H22 | H22A | 120.6° | 120.1° |
| N20 | C21 | H21 | H21A | 120.0° | 120.1° |
| N20 | C21 | H21 | H21B | 120.0° | 120.0° |
| N20 | C21 | H21A | H21B | 120.0° | 120.0° |
| C22 | C23 | O24 | N25 | 178.6° | 179.9° |
| C23 | C22 | H22 | H22A | 120.6° | 120.0° |
| C22 | C23 | N25 | HN25 | 178.6° | 0.1° |
| C22 | C23 | N25 | HN2A | 1.4° | 180.0° |
| O24 | C23 | C22 | H22 | 159.4° | 119.9° |
| O24 | C23 | C22 | H22A | 80.6° | 120.0° |
| O24 | C23 | N25 | HN25 | 0.0° | 180.0° |
| O24 | C23 | N25 | HN2A | 180.0° | 0.0° |
| N25 | C23 | C22 | H22 | 19.2° | 60.0° |
| N25 | C23 | C22 | H22A | 100.8° | 60.0° |
| C23 | N25 | HN25 | HN2A | 180.0° | 180.0° |
| H11 | C11 | C15 | H15 | 155.6° | 146.5° |
| H13 | C13 | C14 | H14 | 109.5° | 146.5° |
| H13 | C13 | C16 | H16 | 58.7° | 64.2° |
| H13 | C13 | C16 | H16A | 61.3° | 175.8° |
| H14 | C14 | C15 | H15 | 28.1° | 0.1° |
| H14 | C14 | O19 | HO19 | 56.5° | 57.3° |
| H15 | C15 | O18 | HO18 | 55.9° | 57.3° |
| HN20 | N20 | C21 | H21 | 60.0° | 0.1° |
| HN20 | N20 | C21 | H21A | 180.0° | 120.0° |
| HN20 | N20 | C21 | H21B | 60.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
