A1JL8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | O21 | doub | 1.21Å | 1.27Å | |
| C20 | O22 | sing | 1.34Å | 1.26Å | |
| N14 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N14 | sing | 1.33Å | 1.31Å | Aromatic |
| C11 | N12 | sing | 1.33Å | 1.31Å | Aromatic |
| N12 | C13 | doub | 1.33Å | 1.31Å | Aromatic |
| C23 | F24 | sing | 1.40Å | 1.36Å | |
| C23 | F25 | sing | 1.40Å | 1.36Å | |
| C23 | F26 | sing | 1.40Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.46Å | 1.45Å | |
| C13 | N17 | sing | 1.38Å | 1.43Å | |
| N3 | C11 | sing | 1.39Å | 1.42Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C2 | N3 | sing | 1.47Å | 1.44Å | |
| N3 | C4 | sing | 1.40Å | 1.41Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C6 | C28 | sing | 1.53Å | 1.53Å | |
| C6 | C27 | sing | 1.53Å | 1.52Å | |
| C15 | C23 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| O22 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | O22 | 119.8° | 120.0° |
| O21 | C20 | C19 | 120.4° | 120.0° |
| O22 | C20 | C19 | 119.8° | 120.0° |
| C20 | O22 | H1 | 109.5° | 116.9° |
| C15 | N14 | C13 | 118.8° | 120.9° |
| N14 | C15 | C16 | 121.8° | 119.3° |
| N14 | C15 | C23 | 120.1° | 120.3° |
| N14 | C13 | N12 | 122.1° | 121.6° |
| N14 | C13 | N17 | 121.9° | 119.2° |
| C11 | N12 | C13 | 121.2° | 120.6° |
| N12 | C11 | C16 | 120.3° | 119.0° |
| N12 | C11 | N3 | 116.6° | 120.5° |
| N12 | C13 | N17 | 116.0° | 119.2° |
| F24 | C23 | F25 | 112.5° | 109.4° |
| F24 | C23 | F26 | 107.2° | 109.5° |
| F24 | C23 | C15 | 109.9° | 109.5° |
| F25 | C23 | F26 | 107.7° | 109.5° |
| F25 | C23 | C15 | 107.3° | 109.5° |
| F26 | C23 | C15 | 112.4° | 109.5° |
| C5 | C4 | C10 | 120.0° | 120.0° |
| C4 | C5 | C7 | 119.4° | 119.6° |
| C4 | C5 | C6 | 122.0° | 121.5° |
| C5 | C4 | N3 | 120.4° | 120.8° |
| C7 | C8 | C9 | 119.8° | 120.1° |
| C8 | C7 | C5 | 121.1° | 120.3° |
| C8 | C7 | H71 | 119.4° | 119.8° |
| C7 | C8 | H81 | 120.1° | 119.9° |
| C8 | C9 | C10 | 119.1° | 120.0° |
| C9 | C8 | H81 | 120.1° | 119.9° |
| C8 | C9 | H91 | 120.4° | 120.1° |
| C9 | C10 | C4 | 120.4° | 120.0° |
| C9 | C10 | H101 | 119.8° | 120.0° |
| C10 | C9 | H91 | 120.4° | 120.0° |
| C15 | C16 | C11 | 115.8° | 118.5° |
| C16 | C15 | C23 | 118.1° | 120.4° |
| C15 | C16 | H161 | 122.1° | 120.8° |
| C16 | C11 | N3 | 123.2° | 120.5° |
| C11 | C16 | H161 | 122.1° | 120.7° |
| C10 | C4 | N3 | 119.6° | 119.1° |
| C4 | C10 | H101 | 119.8° | 120.0° |
| C7 | C5 | C6 | 118.5° | 118.9° |
| C5 | C7 | H71 | 119.4° | 119.9° |
| C18 | N17 | C13 | 122.0° | 120.0° |
| N17 | C18 | C19 | 111.4° | 109.4° |
| N17 | C18 | H181 | 109.0° | 109.5° |
| N17 | C18 | H182 | 109.0° | 109.5° |
| C18 | N17 | H171 | 106.2° | 120.0° |
| C13 | N17 | H171 | 106.3° | 120.0° |
| C11 | N3 | C2 | 111.9° | 120.6° |
| C11 | N3 | C4 | 127.4° | 120.5° |
| C1 | C6 | C5 | 114.9° | 110.5° |
| C1 | C6 | C28 | 106.8° | 109.3° |
| C1 | C6 | C27 | 107.3° | 109.1° |
| C6 | C1 | C2 | 116.4° | 108.8° |
| C6 | C1 | H11 | 107.7° | 109.6° |
| C6 | C1 | H12 | 107.7° | 109.6° |
| C5 | C6 | C28 | 108.4° | 109.3° |
| C5 | C6 | C27 | 109.3° | 109.3° |
| C2 | N3 | C4 | 119.4° | 118.9° |
| N3 | C2 | C1 | 115.0° | 107.6° |
| N3 | C2 | H22 | 108.1° | 109.6° |
| N3 | C2 | H23 | 108.1° | 110.1° |
| C18 | C19 | C20 | 109.2° | 109.4° |
| C19 | C18 | H181 | 109.0° | 109.5° |
| C19 | C18 | H182 | 109.0° | 109.4° |
| C18 | C19 | H191 | 109.6° | 109.5° |
| C18 | C19 | H192 | 109.6° | 109.5° |
| C20 | C19 | H191 | 109.5° | 109.5° |
| C20 | C19 | H192 | 109.5° | 109.4° |
| C28 | C6 | C27 | 110.0° | 109.3° |
| C6 | C28 | H281 | 109.5° | 109.5° |
| C6 | C28 | H282 | 109.4° | 109.5° |
| C6 | C28 | H283 | 109.5° | 109.5° |
| C6 | C27 | H271 | 109.5° | 109.5° |
| C6 | C27 | H272 | 109.5° | 109.5° |
| C6 | C27 | H273 | 109.5° | 109.5° |
| C2 | C1 | H11 | 107.7° | 109.5° |
| C2 | C1 | H12 | 107.7° | 109.8° |
| C1 | C2 | H22 | 108.1° | 109.8° |
| C1 | C2 | H23 | 108.1° | 109.8° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.4° |
| H282 | C28 | H283 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.6° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H22 | C2 | H23 | 109.5° | 109.8° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.4° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | O22 | C19 | 179.9° | 180.0° |
| O21 | C20 | C19 | C18 | 2.3° | 0.1° |
| O21 | C20 | C19 | H191 | 117.7° | 120.0° |
| O21 | C20 | C19 | H192 | 122.2° | 120.0° |
| O21 | C20 | O22 | H1 | 0.0° | 0.0° |
| O22 | C20 | C19 | C18 | 177.7° | 180.0° |
| O22 | C20 | C19 | H191 | 62.4° | 60.0° |
| O22 | C20 | C19 | H192 | 57.7° | 60.0° |
| C15 | N14 | C13 | N12 | 0.6° | 0.0° |
| N14 | C15 | C23 | F24 | 55.5° | 89.9° |
| N14 | C15 | C23 | F25 | 67.1° | 30.0° |
| N14 | C15 | C23 | F26 | 174.8° | 150.1° |
| N14 | C15 | C16 | C23 | 179.6° | 179.9° |
| N14 | C15 | C16 | C11 | 0.1° | 0.1° |
| C15 | N14 | C13 | N17 | 179.8° | 180.0° |
| N14 | C15 | C16 | H161 | 179.9° | 180.0° |
| N14 | C13 | N12 | C11 | 0.9° | 0.0° |
| N14 | C13 | N12 | N17 | 179.7° | 180.0° |
| C13 | N14 | C15 | C16 | 0.1° | 0.0° |
| N14 | C13 | N17 | C18 | 6.8° | 0.0° |
| C13 | N14 | C15 | C23 | 179.6° | 180.0° |
| N14 | C13 | N17 | H171 | 114.9° | 180.0° |
| N12 | C11 | C16 | C15 | 0.2° | 0.1° |
| N12 | C11 | C16 | N3 | 179.9° | 180.0° |
| C11 | N12 | C13 | N17 | 179.4° | 180.0° |
| N12 | C11 | N3 | C2 | 24.7° | 87.4° |
| N12 | C11 | N3 | C4 | 168.5° | 92.3° |
| N12 | C11 | C16 | H161 | 179.8° | 180.0° |
| C13 | N12 | C11 | C16 | 0.7° | 0.1° |
| N12 | C13 | N17 | C18 | 172.9° | 180.0° |
| C13 | N12 | C11 | N3 | 179.2° | 180.0° |
| N12 | C13 | N17 | H171 | 65.4° | 0.1° |
| F24 | C23 | F25 | F26 | 117.9° | 120.0° |
| F24 | C23 | F25 | C15 | 121.0° | 120.0° |
| F24 | C23 | F26 | C15 | 120.8° | 120.0° |
| F24 | C23 | C15 | C16 | 124.1° | 90.0° |
| F25 | C23 | F26 | C15 | 117.9° | 120.0° |
| F25 | C23 | C15 | C16 | 113.3° | 150.0° |
| F26 | C23 | C15 | C16 | 4.8° | 30.0° |
| C4 | C5 | C7 | C8 | 1.1° | 0.2° |
| C5 | C4 | C10 | C9 | 2.6° | 0.2° |
| C5 | C4 | C10 | N3 | 177.7° | 180.0° |
| C4 | C5 | C7 | C6 | 178.8° | 179.8° |
| C5 | C4 | N3 | C11 | 142.0° | 166.6° |
| C4 | C5 | C6 | C1 | 6.4° | 20.7° |
| C5 | C4 | N3 | C2 | 23.8° | 13.7° |
| C4 | C5 | C6 | C28 | 113.0° | 141.0° |
| C4 | C5 | C6 | C27 | 127.1° | 99.4° |
| C4 | C5 | C7 | H71 | 178.9° | 179.9° |
| C5 | C4 | C10 | H101 | 177.4° | 179.8° |
| C7 | C8 | C9 | H81 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C5 | H71 | 180.0° | 180.0° |
| C8 | C7 | C5 | C6 | 179.8° | 179.7° |
| C7 | C8 | C9 | H91 | 179.9° | 180.0° |
| C8 | C9 | C10 | H91 | 180.0° | 180.0° |
| C8 | C9 | C10 | C4 | 1.3° | 0.0° |
| C9 | C8 | C7 | C5 | 0.2° | 0.0° |
| C9 | C8 | C7 | H71 | 179.8° | 180.0° |
| C8 | C9 | C10 | H101 | 178.7° | 179.9° |
| C9 | C10 | C4 | H101 | 180.0° | 180.0° |
| C9 | C10 | C4 | N3 | 179.6° | 179.8° |
| C10 | C9 | C8 | H81 | 179.9° | 179.9° |
| C15 | C16 | C11 | H161 | 180.0° | 179.9° |
| C15 | C16 | C11 | N3 | 179.7° | 179.9° |
| C16 | C11 | N3 | C2 | 155.2° | 92.6° |
| C16 | C11 | N3 | C4 | 11.6° | 87.6° |
| C11 | C16 | C15 | C23 | 179.7° | 180.0° |
| C10 | C4 | C5 | C7 | 2.5° | 0.2° |
| C10 | C4 | N3 | C11 | 40.2° | 13.4° |
| C10 | C4 | C5 | C6 | 178.8° | 179.6° |
| C10 | C4 | N3 | C2 | 153.9° | 166.3° |
| C4 | C10 | C9 | H91 | 178.7° | 179.9° |
| C7 | C5 | C6 | C1 | 174.8° | 159.5° |
| C7 | C5 | C4 | N3 | 179.8° | 179.7° |
| C7 | C5 | C6 | C28 | 65.8° | 39.2° |
| C7 | C5 | C6 | C27 | 54.2° | 80.4° |
| C5 | C7 | C8 | H81 | 179.7° | 180.0° |
| C18 | N17 | C13 | H171 | 121.7° | 179.9° |
| N17 | C18 | C19 | H181 | 120.3° | 120.0° |
| N17 | C18 | C19 | H182 | 120.3° | 119.9° |
| N17 | C18 | C19 | C20 | 77.0° | 180.0° |
| N17 | C18 | H181 | H182 | 119.1° | 120.0° |
| N17 | C18 | C19 | H191 | 42.9° | 60.0° |
| N17 | C18 | C19 | H192 | 163.0° | 60.0° |
| C13 | N17 | C18 | C19 | 96.7° | 180.0° |
| C13 | N17 | C18 | H181 | 23.5° | 60.0° |
| C13 | N17 | C18 | H182 | 143.0° | 60.0° |
| C11 | N3 | C2 | C4 | 167.9° | 179.7° |
| C11 | N3 | C2 | C1 | 126.5° | 135.3° |
| N3 | C11 | C16 | H161 | 0.3° | 0.0° |
| C11 | N3 | C2 | H22 | 5.7° | 15.9° |
| C11 | N3 | C2 | H23 | 112.7° | 105.0° |
| C1 | C6 | C5 | C28 | 119.4° | 120.3° |
| C1 | C6 | C5 | C27 | 120.7° | 120.1° |
| C6 | C1 | C2 | N3 | 34.2° | 63.5° |
| C1 | C6 | C28 | C27 | 116.1° | 119.4° |
| C6 | C1 | C2 | H11 | 121.0° | 119.7° |
| C6 | C1 | C2 | H12 | 121.0° | 119.9° |
| C1 | C6 | C28 | H281 | 180.0° | 61.0° |
| C1 | C6 | C28 | H282 | 60.0° | 59.0° |
| C1 | C6 | C28 | H283 | 60.0° | 179.0° |
| C6 | C1 | H11 | H12 | 116.9° | 120.3° |
| C6 | C1 | C2 | H22 | 155.0° | 177.2° |
| C6 | C1 | C2 | H23 | 86.6° | 56.4° |
| C1 | C6 | C27 | H271 | 180.0° | 179.1° |
| C1 | C6 | C27 | H272 | 60.0° | 59.1° |
| C1 | C6 | C27 | H273 | 60.0° | 60.8° |
| C6 | C5 | C4 | N3 | 1.1° | 0.4° |
| C5 | C6 | C28 | C27 | 119.5° | 119.6° |
| C5 | C6 | C1 | C2 | 11.4° | 51.5° |
| C6 | C5 | C7 | H71 | 0.2° | 0.3° |
| C5 | C6 | C28 | H281 | 55.6° | 60.0° |
| C5 | C6 | C28 | H282 | 64.4° | 180.0° |
| C5 | C6 | C28 | H283 | 175.6° | 60.0° |
| C5 | C6 | C1 | H11 | 132.4° | 171.2° |
| C5 | C6 | C1 | H12 | 109.6° | 68.5° |
| C5 | C6 | C27 | H271 | 54.7° | 60.0° |
| C5 | C6 | C27 | H272 | 174.8° | 180.0° |
| C5 | C6 | C27 | H273 | 65.2° | 60.0° |
| N3 | C2 | C1 | H22 | 120.8° | 119.3° |
| N3 | C2 | C1 | H23 | 120.8° | 119.9° |
| N3 | C2 | C1 | H11 | 155.2° | 176.8° |
| N3 | C2 | C1 | H12 | 86.8° | 56.4° |
| N3 | C2 | H22 | H23 | 117.5° | 121.1° |
| C4 | N3 | C2 | C1 | 41.4° | 45.0° |
| N3 | C4 | C10 | H101 | 0.4° | 0.2° |
| C4 | N3 | C2 | H22 | 162.2° | 164.4° |
| C4 | N3 | C2 | H23 | 79.4° | 74.7° |
| C18 | C19 | C20 | H191 | 120.0° | 120.1° |
| C18 | C19 | C20 | H192 | 120.0° | 120.0° |
| C19 | C18 | H181 | H182 | 119.1° | 120.0° |
| C18 | C19 | H191 | H192 | 120.2° | 120.0° |
| C19 | C18 | N17 | H171 | 25.0° | 0.0° |
| C20 | C19 | C18 | H181 | 162.7° | 60.0° |
| C20 | C19 | C18 | H182 | 43.3° | 60.1° |
| C20 | C19 | H191 | H192 | 120.1° | 120.0° |
| C19 | C20 | O22 | H1 | 179.9° | 180.0° |
| C28 | C6 | C1 | C2 | 131.7° | 171.9° |
| C6 | C28 | H281 | H282 | 120.0° | 120.1° |
| C6 | C28 | H281 | H283 | 120.0° | 120.0° |
| C6 | C28 | H282 | H283 | 120.0° | 120.0° |
| C28 | C6 | C1 | H11 | 107.3° | 68.5° |
| C28 | C6 | C1 | H12 | 10.7° | 51.9° |
| C28 | C6 | C27 | H271 | 64.2° | 59.5° |
| C28 | C6 | C27 | H272 | 55.8° | 60.4° |
| C28 | C6 | C27 | H273 | 175.8° | 179.6° |
| C27 | C6 | C1 | C2 | 110.4° | 68.6° |
| C27 | C6 | C28 | H281 | 63.9° | 179.5° |
| C27 | C6 | C28 | H282 | 176.1° | 60.4° |
| C27 | C6 | C28 | H283 | 56.1° | 59.5° |
| C27 | C6 | C1 | H11 | 10.6° | 51.1° |
| C27 | C6 | C1 | H12 | 128.6° | 171.4° |
| C6 | C27 | H271 | H272 | 120.0° | 120.0° |
| C6 | C27 | H271 | H273 | 120.0° | 120.1° |
| C6 | C27 | H272 | H273 | 120.0° | 120.0° |
| C23 | C15 | C16 | H161 | 0.3° | 0.1° |
| C2 | C1 | H11 | H12 | 116.9° | 120.5° |
| C1 | C2 | H22 | H23 | 117.5° | 120.8° |
| H71 | C7 | C8 | H81 | 0.3° | 0.1° |
| H81 | C8 | C9 | H91 | 0.1° | 0.1° |
| H101 | C10 | C9 | H91 | 1.3° | 0.1° |
| H281 | C28 | H282 | H283 | 120.0° | 119.9° |
| H11 | C1 | C2 | H22 | 84.0° | 57.5° |
| H11 | C1 | C2 | H23 | 34.4° | 63.4° |
| H12 | C1 | C2 | H22 | 34.0° | 62.9° |
| H12 | C1 | C2 | H23 | 152.4° | 176.2° |
| H181 | C18 | C19 | H191 | 77.4° | 180.0° |
| H181 | C18 | C19 | H192 | 42.7° | 60.0° |
| H181 | C18 | N17 | H171 | 145.3° | 120.0° |
| H182 | C18 | C19 | H191 | 163.2° | 60.0° |
| H182 | C18 | C19 | H192 | 76.7° | 180.0° |
| H182 | C18 | N17 | H171 | 95.3° | 119.9° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
