C76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F02 | C8 | sing | 1.40Å | 1.39Å | |
| F01 | C8 | sing | 1.40Å | 1.35Å | |
| C8 | F | sing | 1.40Å | 1.30Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N2 | sing | 1.35Å | 1.43Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| N2 | C2 | sing | 1.46Å | 1.49Å | |
| O1 | C1 | sing | 1.43Å | 1.36Å | |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C1 | O5 | sing | 1.43Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| O5 | C5 | sing | 1.43Å | 1.42Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.47Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| O6 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F02 | C8 | F01 | 109.7° | 109.5° |
| F02 | C8 | F | 110.6° | 109.5° |
| F02 | C8 | C7 | 109.7° | 109.4° |
| F01 | C8 | F | 110.8° | 109.5° |
| F01 | C8 | C7 | 108.0° | 109.4° |
| F | C8 | C7 | 108.0° | 109.5° |
| C8 | C7 | N2 | 117.0° | 120.1° |
| C8 | C7 | O7 | 121.2° | 120.0° |
| N2 | C7 | O7 | 121.8° | 120.0° |
| C7 | N2 | C2 | 123.1° | 120.0° |
| C7 | N2 | H8 | 118.5° | 120.0° |
| N2 | C2 | C1 | 101.9° | 109.5° |
| N2 | C2 | C3 | 115.0° | 109.5° |
| N2 | C2 | H2 | 108.9° | 109.6° |
| C2 | N2 | H8 | 118.4° | 120.0° |
| O1 | C1 | C2 | 110.0° | 109.5° |
| O1 | C1 | O5 | 113.4° | 109.4° |
| O1 | C1 | H1 | 107.9° | 109.5° |
| C1 | O1 | H9 | 109.5° | 114.0° |
| C2 | C1 | O5 | 112.7° | 109.4° |
| C1 | C2 | C3 | 112.8° | 109.2° |
| C2 | C1 | H1 | 106.4° | 109.5° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C1 | O5 | C5 | 116.2° | 114.1° |
| O5 | C1 | H1 | 106.0° | 109.5° |
| C2 | C3 | O3 | 110.0° | 109.5° |
| C2 | C3 | C4 | 110.3° | 109.0° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C2 | C3 | H3 | 108.1° | 109.5° |
| O5 | C5 | C4 | 112.6° | 109.4° |
| O5 | C5 | C6 | 105.7° | 109.5° |
| O5 | C5 | H5 | 109.3° | 109.5° |
| O3 | C3 | C4 | 111.4° | 109.6° |
| O3 | C3 | H3 | 109.0° | 109.5° |
| C3 | O3 | H10 | 109.5° | 114.0° |
| C3 | C4 | C5 | 111.0° | 109.2° |
| C3 | C4 | O4 | 112.3° | 109.5° |
| C4 | C3 | H3 | 107.9° | 109.6° |
| C3 | C4 | H4 | 107.1° | 109.5° |
| C4 | C5 | C6 | 112.8° | 109.5° |
| C5 | C4 | O4 | 111.2° | 109.6° |
| C5 | C4 | H4 | 106.8° | 109.6° |
| C4 | C5 | H5 | 107.9° | 109.4° |
| C5 | C6 | O6 | 115.6° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C5 | C6 | H6 | 107.9° | 109.5° |
| C5 | C6 | H7 | 107.9° | 109.4° |
| O4 | C4 | H4 | 108.1° | 109.5° |
| C4 | O4 | H11 | 109.5° | 114.0° |
| O6 | C6 | H6 | 107.9° | 109.5° |
| O6 | C6 | H7 | 107.9° | 109.5° |
| C6 | O6 | H12 | 109.5° | 114.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F02 | C8 | F01 | F | 122.4° | 120.0° |
| F02 | C8 | F01 | C7 | 119.5° | 119.9° |
| F02 | C8 | F | C7 | 120.0° | 120.0° |
| F02 | C8 | C7 | N2 | 96.5° | 60.0° |
| F02 | C8 | C7 | O7 | 84.7° | 120.0° |
| F01 | C8 | F | C7 | 118.1° | 120.0° |
| F01 | C8 | C7 | N2 | 23.1° | 60.0° |
| F01 | C8 | C7 | O7 | 155.7° | 120.0° |
| F | C8 | C7 | N2 | 143.0° | 180.0° |
| F | C8 | C7 | O7 | 35.9° | 0.0° |
| C8 | C7 | N2 | O7 | 178.8° | 180.0° |
| C8 | C7 | N2 | C2 | 179.3° | 180.0° |
| C8 | C7 | N2 | H8 | 0.8° | 0.0° |
| C7 | N2 | C2 | H8 | 180.0° | 180.0° |
| C7 | N2 | C2 | C1 | 142.7° | 85.0° |
| C7 | N2 | C2 | C3 | 95.0° | 155.3° |
| C7 | N2 | C2 | H2 | 27.6° | 35.1° |
| O7 | C7 | N2 | C2 | 1.9° | 0.0° |
| O7 | C7 | N2 | H8 | 178.1° | 180.0° |
| N2 | C2 | C1 | O1 | 59.9° | 62.5° |
| N2 | C2 | C1 | C3 | 123.8° | 119.9° |
| N2 | C2 | C1 | H2 | 115.0° | 120.2° |
| N2 | C2 | C1 | O5 | 172.5° | 177.5° |
| N2 | C2 | C3 | H2 | 122.6° | 120.2° |
| N2 | C2 | C3 | O3 | 63.8° | 63.2° |
| N2 | C2 | C3 | C4 | 172.9° | 176.9° |
| N2 | C2 | C1 | H1 | 56.7° | 57.5° |
| N2 | C2 | C3 | H3 | 55.1° | 56.9° |
| O1 | C1 | C2 | O5 | 127.6° | 119.9° |
| O1 | C1 | C2 | H1 | 116.6° | 120.1° |
| O1 | C1 | O5 | H1 | 118.2° | 120.0° |
| O1 | C1 | C2 | C3 | 176.4° | 177.6° |
| O1 | C1 | O5 | C5 | 170.1° | 178.9° |
| O1 | C1 | C2 | H2 | 55.1° | 57.7° |
| C2 | C1 | O5 | H1 | 116.0° | 120.0° |
| C1 | C2 | C3 | H2 | 121.2° | 119.9° |
| C2 | C1 | O5 | C5 | 44.3° | 61.2° |
| C1 | C2 | C3 | O3 | 179.9° | 176.9° |
| C1 | C2 | C3 | C4 | 56.7° | 57.0° |
| C1 | C2 | C3 | H3 | 61.1° | 63.0° |
| C1 | C2 | N2 | H8 | 37.3° | 95.0° |
| C2 | C1 | O1 | H9 | 180.0° | 180.0° |
| O5 | C1 | C2 | C3 | 48.8° | 57.6° |
| C1 | O5 | C5 | C4 | 45.8° | 61.2° |
| C1 | O5 | C5 | C6 | 169.4° | 178.8° |
| O5 | C1 | C2 | H2 | 72.5° | 62.3° |
| C1 | O5 | C5 | H5 | 74.0° | 58.8° |
| O5 | C1 | O1 | H9 | 52.8° | 60.1° |
| C2 | C3 | O3 | C4 | 122.7° | 119.6° |
| C2 | C3 | O3 | H3 | 118.3° | 120.1° |
| C2 | C3 | C4 | H3 | 117.9° | 119.9° |
| C2 | C3 | C4 | C5 | 57.4° | 57.0° |
| C2 | C3 | C4 | O4 | 177.5° | 176.9° |
| C3 | C2 | C1 | H1 | 67.0° | 62.4° |
| C2 | C3 | C4 | H4 | 58.9° | 63.0° |
| C3 | C2 | N2 | H8 | 85.0° | 24.7° |
| C2 | C3 | O3 | H10 | 180.0° | 180.0° |
| O5 | C5 | C4 | C3 | 52.4° | 57.6° |
| O5 | C5 | C4 | C6 | 119.5° | 120.0° |
| O5 | C5 | C4 | H5 | 120.6° | 120.0° |
| O5 | C5 | C6 | H5 | 117.1° | 120.1° |
| O5 | C5 | C4 | O4 | 178.1° | 177.5° |
| O5 | C5 | C6 | O6 | 50.8° | 65.0° |
| C5 | O5 | C1 | H1 | 71.7° | 58.9° |
| O5 | C5 | C4 | H4 | 64.1° | 62.3° |
| O5 | C5 | C6 | H6 | 70.1° | 174.9° |
| O5 | C5 | C6 | H7 | 171.7° | 54.9° |
| O3 | C3 | C4 | H3 | 119.6° | 120.2° |
| O3 | C3 | C4 | C5 | 179.9° | 176.8° |
| O3 | C3 | C4 | O4 | 55.0° | 63.2° |
| O3 | C3 | C2 | H2 | 58.8° | 57.0° |
| O3 | C3 | C4 | H4 | 63.6° | 56.8° |
| C3 | C4 | C5 | O4 | 125.7° | 119.9° |
| C3 | C4 | C5 | H4 | 116.5° | 119.9° |
| C3 | C4 | C5 | C6 | 171.9° | 177.6° |
| C3 | C4 | O4 | H4 | 118.0° | 120.1° |
| C4 | C3 | C2 | H2 | 64.6° | 62.9° |
| C3 | C4 | C5 | H5 | 68.2° | 62.4° |
| C4 | C3 | O3 | H10 | 57.3° | 60.4° |
| C3 | C4 | O4 | H11 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 119.5° | 120.0° |
| C5 | C4 | O4 | H4 | 117.0° | 120.2° |
| C4 | C5 | C6 | O6 | 72.6° | 175.0° |
| C5 | C4 | C3 | H3 | 60.5° | 62.9° |
| C4 | C5 | C6 | H6 | 166.5° | 54.9° |
| C4 | C5 | C6 | H7 | 48.2° | 65.0° |
| C5 | C4 | O4 | H11 | 55.0° | 60.3° |
| C6 | C5 | C4 | O4 | 62.4° | 62.5° |
| C5 | C6 | O6 | H6 | 120.9° | 120.1° |
| C5 | C6 | O6 | H7 | 120.9° | 119.9° |
| C6 | C5 | C4 | H4 | 55.4° | 57.7° |
| C5 | C6 | H6 | H7 | 117.2° | 120.0° |
| C5 | C6 | O6 | H12 | 180.0° | 180.0° |
| O4 | C4 | C3 | H3 | 64.6° | 57.0° |
| O4 | C4 | C5 | H5 | 57.5° | 57.5° |
| O6 | C6 | C5 | H5 | 167.9° | 55.1° |
| O6 | C6 | H6 | H7 | 117.2° | 120.0° |
| H1 | C1 | C2 | H2 | 171.7° | 177.7° |
| H1 | C1 | O1 | H9 | 64.3° | 59.9° |
| H2 | C2 | C3 | H3 | 177.7° | 177.1° |
| H2 | C2 | N2 | H8 | 152.4° | 144.9° |
| H3 | C3 | C4 | H4 | 176.8° | 177.1° |
| H3 | C3 | O3 | H10 | 61.7° | 59.9° |
| H4 | C4 | C5 | H5 | 175.3° | 177.7° |
| H4 | C4 | O4 | H11 | 62.0° | 59.9° |
| H5 | C5 | C6 | H6 | 47.0° | 65.0° |
| H5 | C5 | C6 | H7 | 71.2° | 175.0° |
| H6 | C6 | O6 | H12 | 59.1° | 60.0° |
| H7 | C6 | O6 | H12 | 59.1° | 60.0° |
