346
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | O25 | sing | 1.36Å | 1.38Å | |
| C13 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| O25 | C26 | sing | 1.43Å | 1.42Å | |
| C26 | C27 | sing | 1.54Å | 1.52Å | |
| C26 | C31 | sing | 1.54Å | 1.53Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | C29 | sing | 1.54Å | 1.52Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | O28 | sing | 1.44Å | 1.43Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| O28 | C31 | sing | 1.45Å | 1.44Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | O23 | sing | 1.36Å | 1.39Å | |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| O23 | C24 | sing | 1.43Å | 1.43Å | |
| C24 | C30 | sing | 1.53Å | 1.52Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O2 | doub | 1.21Å | 1.27Å | |
| C15 | O1 | sing | 1.34Å | 1.28Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| N3 | C1 | sing | 1.39Å | 1.39Å | |
| N3 | H33 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C7 | sing | 1.48Å | 1.44Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.36Å | |
| C7 | N2 | doub | 1.30Å | 1.34Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C12 | C13 | 117.3° | 120.0° |
| F30 | C12 | C11 | 120.1° | 120.0° |
| C13 | C12 | C11 | 122.6° | 120.0° |
| C12 | C13 | O25 | 115.6° | 120.0° |
| C12 | C13 | C8 | 120.0° | 119.9° |
| C12 | C11 | C10 | 117.7° | 120.1° |
| C12 | C11 | C14 | 121.0° | 120.0° |
| O25 | C13 | C8 | 124.4° | 120.1° |
| C13 | O25 | C26 | 116.1° | 106.8° |
| C13 | C8 | C9 | 118.7° | 119.9° |
| C13 | C8 | H8 | 120.7° | 120.0° |
| O25 | C26 | C27 | 107.6° | 110.6° |
| O25 | C26 | C31 | 110.7° | 110.5° |
| O25 | C26 | H26 | 108.7° | 110.4° |
| C27 | C26 | C31 | 105.3° | 104.2° |
| C27 | C26 | H26 | 113.7° | 110.5° |
| C26 | C27 | C29 | 101.8° | 104.1° |
| C26 | C27 | H272 | 113.7° | 110.5° |
| C26 | C27 | H271 | 112.1° | 110.5° |
| C31 | C26 | H26 | 110.8° | 110.5° |
| C26 | C31 | O28 | 106.2° | 104.6° |
| C26 | C31 | H312 | 111.3° | 110.5° |
| C26 | C31 | H311 | 110.6° | 110.5° |
| C29 | C27 | H272 | 113.7° | 110.5° |
| C29 | C27 | H271 | 112.1° | 110.5° |
| C27 | C29 | O28 | 107.2° | 104.8° |
| C27 | C29 | H292 | 110.7° | 110.3° |
| C27 | C29 | H291 | 110.2° | 110.3° |
| H272 | C27 | H271 | 103.7° | 110.6° |
| O28 | C29 | H292 | 110.8° | 110.4° |
| O28 | C29 | H291 | 110.3° | 110.4° |
| C29 | O28 | C31 | 110.0° | 105.3° |
| H292 | C29 | H291 | 107.7° | 110.5° |
| O28 | C31 | H312 | 111.3° | 110.4° |
| O28 | C31 | H311 | 110.6° | 110.4° |
| H312 | C31 | H311 | 106.9° | 110.4° |
| C9 | C8 | H8 | 120.6° | 120.1° |
| C8 | C9 | O23 | 113.4° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| O23 | C9 | C10 | 126.0° | 120.0° |
| C9 | O23 | C24 | 114.2° | 106.8° |
| C9 | C10 | C11 | 120.4° | 120.0° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| O23 | C24 | C30 | 111.1° | 109.5° |
| O23 | C24 | H241 | 108.6° | 109.5° |
| O23 | C24 | H242 | 108.9° | 109.5° |
| C30 | C24 | H241 | 108.6° | 109.4° |
| C30 | C24 | H242 | 108.9° | 109.5° |
| C24 | C30 | H303 | 109.4° | 109.5° |
| C24 | C30 | H302 | 109.5° | 109.5° |
| C24 | C30 | H301 | 109.5° | 109.5° |
| H241 | C24 | H242 | 110.8° | 109.5° |
| H303 | C30 | H302 | 109.5° | 109.5° |
| H303 | C30 | H301 | 109.5° | 109.4° |
| H302 | C30 | H301 | 109.5° | 109.5° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C10 | C11 | C14 | 121.3° | 120.0° |
| C11 | C14 | C15 | 110.6° | 109.5° |
| C11 | C14 | N3 | 108.8° | 109.4° |
| C11 | C14 | H14 | 109.4° | 109.5° |
| C15 | C14 | N3 | 110.0° | 109.5° |
| C15 | C14 | H14 | 108.1° | 109.5° |
| C14 | C15 | O2 | 115.8° | 120.1° |
| C14 | C15 | O1 | 121.3° | 120.0° |
| N3 | C14 | H14 | 110.0° | 109.5° |
| C14 | N3 | C1 | 123.6° | 120.0° |
| C14 | N3 | H33 | 105.0° | 120.0° |
| O2 | C15 | O1 | 122.9° | 120.0° |
| C15 | O1 | H1 | 109.5° | 120.0° |
| C1 | N3 | H33 | 105.0° | 120.0° |
| N3 | C1 | C2 | 123.0° | 119.9° |
| N3 | C1 | C6 | 118.3° | 120.0° |
| C2 | C1 | C6 | 118.7° | 120.1° |
| C1 | C2 | C3 | 118.5° | 120.1° |
| C1 | C2 | H2 | 120.7° | 120.0° |
| C1 | C6 | C5 | 122.6° | 120.1° |
| C1 | C6 | H6 | 118.7° | 119.9° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C2 | C3 | C4 | 123.1° | 120.0° |
| C2 | C3 | H3 | 118.5° | 120.0° |
| C4 | C3 | H3 | 118.4° | 120.0° |
| C3 | C4 | C7 | 120.9° | 120.1° |
| C3 | C4 | C5 | 118.4° | 119.8° |
| C7 | C4 | C5 | 120.8° | 120.1° |
| C4 | C7 | N1 | 122.3° | 120.0° |
| C4 | C7 | N2 | 122.1° | 120.0° |
| C4 | C5 | C6 | 118.7° | 120.0° |
| C4 | C5 | H5 | 120.6° | 120.0° |
| N1 | C7 | N2 | 115.6° | 120.0° |
| C7 | N1 | H12 | 125.4° | 120.0° |
| C7 | N1 | H11 | 109.2° | 120.0° |
| C7 | N2 | H21 | 109.2° | 120.0° |
| H12 | N1 | H11 | 125.4° | 120.0° |
| C6 | C5 | H5 | 120.7° | 120.1° |
| C5 | C6 | H6 | 118.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C12 | C13 | C11 | 179.5° | 180.0° |
| F30 | C12 | C13 | O25 | 0.2° | 0.0° |
| F30 | C12 | C13 | C8 | 179.8° | 180.0° |
| F30 | C12 | C11 | C10 | 179.9° | 179.8° |
| F30 | C12 | C11 | C14 | 0.5° | 0.0° |
| C12 | C13 | O25 | C8 | 180.0° | 180.0° |
| C12 | C13 | O25 | C26 | 178.1° | 173.7° |
| C12 | C13 | C8 | C9 | 0.5° | 0.0° |
| C12 | C13 | C8 | H8 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.2° |
| C13 | C12 | C11 | C14 | 179.9° | 180.0° |
| C11 | C12 | C13 | O25 | 179.7° | 180.0° |
| C11 | C12 | C13 | C8 | 0.3° | 0.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.5° |
| C12 | C11 | C10 | C14 | 179.7° | 179.8° |
| C12 | C11 | C10 | H10 | 179.6° | 179.9° |
| C12 | C11 | C14 | C15 | 115.6° | 85.6° |
| C12 | C11 | C14 | N3 | 123.4° | 154.5° |
| C12 | C11 | C14 | H14 | 3.3° | 34.5° |
| C13 | O25 | C26 | C27 | 172.2° | 157.5° |
| C13 | O25 | C26 | C31 | 73.2° | 87.7° |
| C13 | O25 | C26 | H26 | 48.7° | 34.9° |
| O25 | C13 | C8 | C9 | 179.5° | 180.0° |
| O25 | C13 | C8 | H8 | 0.5° | 0.0° |
| C8 | C13 | O25 | C26 | 1.9° | 6.3° |
| C13 | C8 | C9 | H8 | 180.0° | 179.9° |
| C13 | C8 | C9 | O23 | 179.0° | 180.0° |
| C13 | C8 | C9 | C10 | 1.3° | 0.2° |
| O25 | C26 | C27 | C31 | 118.1° | 118.7° |
| O25 | C26 | C27 | H26 | 120.4° | 122.6° |
| O25 | C26 | C31 | H26 | 120.6° | 122.5° |
| O25 | C26 | C27 | C29 | 89.9° | 118.7° |
| O25 | C26 | C27 | H272 | 147.3° | 122.7° |
| O25 | C26 | C27 | H271 | 30.1° | 0.0° |
| O25 | C26 | C31 | O28 | 99.0° | 94.8° |
| O25 | C26 | C31 | H312 | 22.2° | 24.1° |
| O25 | C26 | C31 | H311 | 140.9° | 146.5° |
| C27 | C26 | C31 | H26 | 123.4° | 118.7° |
| C26 | C27 | C29 | H272 | 122.7° | 118.6° |
| C26 | C27 | C29 | H271 | 120.0° | 118.6° |
| C26 | C27 | H272 | H271 | 122.0° | 122.7° |
| C26 | C27 | C29 | O28 | 30.3° | 24.0° |
| C26 | C27 | C29 | H292 | 151.2° | 94.9° |
| C26 | C27 | C29 | H291 | 89.7° | 142.8° |
| C27 | C26 | C31 | O28 | 17.0° | 24.0° |
| C27 | C26 | C31 | H312 | 138.3° | 142.8° |
| C27 | C26 | C31 | H311 | 103.0° | 94.8° |
| C31 | C26 | C27 | C29 | 28.2° | 0.1° |
| C31 | C26 | C27 | H272 | 94.5° | 118.6° |
| C31 | C26 | C27 | H271 | 148.2° | 118.7° |
| C26 | C31 | O28 | C29 | 2.3° | 40.6° |
| C26 | C31 | O28 | H312 | 121.3° | 118.8° |
| C26 | C31 | O28 | H311 | 120.0° | 118.9° |
| C26 | C31 | H312 | H311 | 120.9° | 122.5° |
| H26 | C26 | C27 | C29 | 149.7° | 118.8° |
| H26 | C26 | C27 | H272 | 27.0° | 0.1° |
| H26 | C26 | C27 | H271 | 90.3° | 122.6° |
| H26 | C26 | C31 | O28 | 140.4° | 142.7° |
| H26 | C26 | C31 | H312 | 98.4° | 98.5° |
| H26 | C26 | C31 | H311 | 20.3° | 23.9° |
| C29 | C27 | H272 | H271 | 122.1° | 122.7° |
| C27 | C29 | O28 | H292 | 120.9° | 118.8° |
| C27 | C29 | O28 | H291 | 120.0° | 118.7° |
| C27 | C29 | H292 | H291 | 120.6° | 122.2° |
| C27 | C29 | O28 | C31 | 21.0° | 40.6° |
| H272 | C27 | C29 | O28 | 92.4° | 142.6° |
| H272 | C27 | C29 | H292 | 28.5° | 23.7° |
| H272 | C27 | C29 | H291 | 147.6° | 98.6° |
| H271 | C27 | C29 | O28 | 150.3° | 94.6° |
| H271 | C27 | C29 | H292 | 88.8° | 146.5° |
| H271 | C27 | C29 | H291 | 30.3° | 24.2° |
| O28 | C29 | H292 | H291 | 120.7° | 122.4° |
| C29 | O28 | C31 | H312 | 119.0° | 159.4° |
| C29 | O28 | C31 | H311 | 122.3° | 78.3° |
| H292 | C29 | O28 | C31 | 141.9° | 78.3° |
| H291 | C29 | O28 | C31 | 99.0° | 159.3° |
| O28 | C31 | H312 | H311 | 120.9° | 122.3° |
| C8 | C9 | O23 | C10 | 177.6° | 179.8° |
| C8 | C9 | O23 | C24 | 177.2° | 0.0° |
| C8 | C9 | C10 | C11 | 1.2° | 0.5° |
| C8 | C9 | C10 | H10 | 178.8° | 179.9° |
| H8 | C8 | C9 | O23 | 1.0° | 0.1° |
| H8 | C8 | C9 | C10 | 178.7° | 179.7° |
| C9 | O23 | C24 | C30 | 177.9° | 180.0° |
| C9 | O23 | C24 | H241 | 58.6° | 60.0° |
| C9 | O23 | C24 | H242 | 62.1° | 60.0° |
| O23 | C9 | C10 | C11 | 178.7° | 179.8° |
| O23 | C9 | C10 | H10 | 1.3° | 0.2° |
| C10 | C9 | O23 | C24 | 0.4° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.6° |
| C9 | C10 | C11 | C14 | 179.3° | 179.7° |
| O23 | C24 | C30 | H241 | 119.3° | 120.0° |
| O23 | C24 | C30 | H242 | 120.0° | 120.0° |
| O23 | C24 | H241 | H242 | 119.6° | 120.0° |
| O23 | C24 | C30 | H303 | 175.5° | 60.0° |
| O23 | C24 | C30 | H302 | 55.5° | 60.0° |
| O23 | C24 | C30 | H301 | 64.5° | 180.0° |
| C30 | C24 | H241 | H242 | 119.6° | 120.0° |
| C24 | C30 | H303 | H302 | 120.0° | 120.0° |
| C24 | C30 | H303 | H301 | 120.0° | 120.0° |
| C24 | C30 | H302 | H301 | 120.1° | 120.0° |
| H241 | C24 | C30 | H303 | 65.2° | 180.0° |
| H241 | C24 | C30 | H302 | 174.8° | 60.0° |
| H241 | C24 | C30 | H301 | 54.8° | 60.0° |
| H242 | C24 | C30 | H303 | 55.5° | 60.0° |
| H242 | C24 | C30 | H302 | 64.5° | NaN° |
| H242 | C24 | C30 | H301 | 175.5° | 60.0° |
| H303 | C30 | H302 | H301 | 120.0° | 119.9° |
| C10 | C11 | C14 | C15 | 64.0° | 94.7° |
| C10 | C11 | C14 | N3 | 56.9° | 25.3° |
| C10 | C11 | C14 | H14 | 177.0° | 145.3° |
| H10 | C10 | C11 | C14 | 0.7° | 0.2° |
| C11 | C14 | C15 | N3 | 120.2° | 120.0° |
| C11 | C14 | C15 | H14 | 119.7° | 120.0° |
| C11 | C14 | N3 | H14 | 119.7° | 120.0° |
| C11 | C14 | C15 | O2 | 68.8° | 120.0° |
| C11 | C14 | C15 | O1 | 112.4° | 60.0° |
| C11 | C14 | N3 | C1 | 77.0° | 153.0° |
| C11 | C14 | N3 | H33 | 43.0° | 27.1° |
| C15 | C14 | N3 | H14 | 119.0° | 120.0° |
| C14 | C15 | O2 | O1 | 178.8° | 180.0° |
| C14 | C15 | O1 | H1 | 178.7° | 180.0° |
| C15 | C14 | N3 | C1 | 161.7° | 87.0° |
| C15 | C14 | N3 | H33 | 78.3° | 92.9° |
| N3 | C14 | C15 | O2 | 171.0° | 0.0° |
| N3 | C14 | C15 | O1 | 7.8° | 180.0° |
| C14 | N3 | C1 | H33 | 120.0° | 179.9° |
| C14 | N3 | C1 | C2 | 5.9° | 180.0° |
| C14 | N3 | C1 | C6 | 174.0° | 0.3° |
| H14 | C14 | C15 | O2 | 50.9° | 120.0° |
| H14 | C14 | C15 | O1 | 127.9° | 60.0° |
| H14 | C14 | N3 | C1 | 42.8° | 33.0° |
| H14 | C14 | N3 | H33 | 162.8° | 147.1° |
| O2 | C15 | O1 | H1 | 0.0° | 0.0° |
| N3 | C1 | C2 | C6 | 179.9° | 179.7° |
| N3 | C1 | C2 | C3 | 179.6° | 180.0° |
| N3 | C1 | C2 | H2 | 0.4° | 0.0° |
| N3 | C1 | C6 | C5 | 179.2° | 179.7° |
| N3 | C1 | C6 | H6 | 0.8° | 0.3° |
| H33 | N3 | C1 | C2 | 125.9° | 0.0° |
| H33 | N3 | C1 | C6 | 54.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.9° | 0.6° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | H2 | 179.5° | 179.7° |
| C1 | C6 | C5 | C4 | 1.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 178.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C7 | C5 | 179.9° | 180.0° |
| C3 | C4 | C7 | N1 | 4.7° | 180.0° |
| C3 | C4 | C7 | N2 | 178.4° | 0.1° |
| C3 | C4 | C5 | C6 | 0.9° | 0.2° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| H3 | C3 | C4 | C7 | 0.4° | 0.1° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| C4 | C7 | N1 | N2 | 177.1° | 180.0° |
| C4 | C7 | N1 | H12 | 0.0° | 180.0° |
| C4 | C7 | N1 | H11 | 180.0° | 0.0° |
| C4 | C7 | N2 | H21 | 1.7° | 180.0° |
| C7 | C4 | C5 | C6 | 179.2° | 179.8° |
| C7 | C4 | C5 | H5 | 0.7° | 0.1° |
| C5 | C4 | C7 | N1 | 175.1° | 0.0° |
| C5 | C4 | C7 | N2 | 1.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C7 | N1 | H12 | H11 | 180.0° | 180.0° |
| N1 | C7 | N2 | H21 | 178.7° | 0.1° |
| N2 | C7 | N1 | H12 | 177.0° | 0.0° |
| N2 | C7 | N1 | H11 | 2.9° | 179.9° |
| H5 | C5 | C6 | H6 | 1.1° | 0.2° |
