S7A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C | sing | 1.40Å | 1.31Å | |
| F | C | sing | 1.40Å | 1.31Å | |
| C | F1 | sing | 1.40Å | 1.34Å | |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | N | sing | 1.35Å | 1.39Å | |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N | C6 | sing | 1.47Å | 1.46Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C | F | 104.3° | 109.5° |
| F2 | C | F1 | 104.0° | 109.5° |
| F2 | C | C1 | 112.6° | 109.5° |
| F | C | F1 | 106.1° | 109.5° |
| F | C | C1 | 113.0° | 109.5° |
| F1 | C | C1 | 115.8° | 109.5° |
| C | C1 | C2 | 109.8° | 109.5° |
| C | C1 | H9 | 109.4° | 109.5° |
| C | C1 | H10 | 109.4° | 109.5° |
| C1 | C2 | O | 121.9° | 120.0° |
| C1 | C2 | N | 117.7° | 120.0° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| O | C2 | N | 120.5° | 120.0° |
| C2 | N | C6 | 123.4° | 120.8° |
| C2 | N | C3 | 122.6° | 120.9° |
| N1 | C5 | C6 | 113.5° | 109.3° |
| C5 | N1 | C4 | 113.9° | 111.2° |
| C5 | N1 | H1 | 108.3° | 111.0° |
| N1 | C5 | H5 | 108.4° | 109.5° |
| N1 | C5 | H6 | 108.5° | 109.5° |
| C5 | C6 | N | 106.8° | 108.5° |
| C6 | C5 | H5 | 108.5° | 109.4° |
| C6 | C5 | H6 | 108.4° | 109.5° |
| C5 | C6 | H7 | 110.1° | 109.7° |
| C5 | C6 | H8 | 110.1° | 109.6° |
| C6 | N | C3 | 113.1° | 118.3° |
| N | C6 | H7 | 110.2° | 109.6° |
| N | C6 | H8 | 110.1° | 109.8° |
| N | C3 | C4 | 109.6° | 108.5° |
| N | C3 | H11 | 109.4° | 109.7° |
| N | C3 | H12 | 109.4° | 109.6° |
| N1 | C4 | C3 | 112.0° | 109.4° |
| C4 | N1 | H1 | 108.4° | 111.0° |
| N1 | C4 | H3 | 108.9° | 109.6° |
| N1 | C4 | H4 | 108.8° | 109.5° |
| C3 | C4 | H3 | 108.8° | 109.5° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C4 | C3 | H11 | 109.4° | 109.6° |
| C4 | C3 | H12 | 109.4° | 109.6° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.4° | 109.7° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C | F | F1 | 109.5° | 120.0° |
| F2 | C | F | C1 | 122.6° | 120.0° |
| F2 | C | F1 | C1 | 124.0° | 120.0° |
| F2 | C | C1 | C2 | 57.5° | 180.0° |
| F2 | C | C1 | H9 | 177.6° | 60.0° |
| F2 | C | C1 | H10 | 62.5° | 60.0° |
| F | C | F1 | C1 | 126.3° | 120.0° |
| F | C | C1 | C2 | 175.4° | 60.0° |
| F | C | C1 | H9 | 64.6° | 60.0° |
| F | C | C1 | H10 | 55.3° | 180.0° |
| F1 | C | C1 | C2 | 61.9° | 60.0° |
| F1 | C | C1 | H9 | 58.1° | 180.0° |
| F1 | C | C1 | H10 | 178.0° | 60.0° |
| C | C1 | C2 | H9 | 120.1° | 120.0° |
| C | C1 | C2 | H10 | 120.0° | 120.0° |
| C | C1 | C2 | O | 5.5° | 0.0° |
| C | C1 | C2 | N | 174.8° | 180.0° |
| C | C1 | H9 | H10 | 119.8° | 120.0° |
| C1 | C2 | O | N | 179.7° | 180.0° |
| C1 | C2 | N | C6 | 4.2° | 180.0° |
| C1 | C2 | N | C3 | 172.4° | 0.0° |
| C2 | C1 | H9 | H10 | 119.8° | 120.0° |
| O | C2 | N | C6 | 176.1° | 0.0° |
| O | C2 | N | C3 | 7.9° | 180.0° |
| O | C2 | C1 | H9 | 114.6° | 120.0° |
| O | C2 | C1 | H10 | 125.5° | 120.0° |
| C2 | N | C6 | C5 | 107.4° | 128.8° |
| C2 | N | C6 | C3 | 169.2° | 180.0° |
| C2 | N | C3 | C4 | 109.0° | 128.9° |
| C2 | N | C6 | H7 | 12.2° | 111.4° |
| C2 | N | C6 | H8 | 133.0° | 9.0° |
| N | C2 | C1 | H9 | 65.1° | 60.0° |
| N | C2 | C1 | H10 | 54.8° | 60.0° |
| C2 | N | C3 | H11 | 11.0° | 9.1° |
| C2 | N | C3 | H12 | 131.0° | 111.5° |
| N1 | C5 | C6 | H5 | 120.6° | 119.9° |
| N1 | C5 | C6 | H6 | 120.6° | 120.0° |
| N1 | C5 | C6 | N | 55.7° | 53.9° |
| C5 | N1 | C4 | H1 | 120.6° | 124.1° |
| C5 | N1 | C4 | C3 | 46.7° | 63.1° |
| C5 | N1 | C4 | H3 | 167.1° | 56.8° |
| C5 | N1 | C4 | H4 | 73.7° | 176.9° |
| N1 | C5 | H5 | H6 | 118.2° | 120.1° |
| N1 | C5 | C6 | H7 | 175.3° | 65.8° |
| N1 | C5 | C6 | H8 | 63.9° | 173.7° |
| C5 | C6 | N | H7 | 119.6° | 119.7° |
| C5 | C6 | N | H8 | 119.6° | 119.8° |
| C5 | C6 | N | C3 | 61.8° | 51.2° |
| C6 | C5 | N1 | C4 | 50.5° | 63.2° |
| C6 | C5 | N1 | H1 | 70.1° | 172.7° |
| C6 | C5 | H5 | H6 | 118.2° | 120.1° |
| C5 | C6 | H7 | H8 | 121.2° | 120.5° |
| C6 | N | C3 | C4 | 60.3° | 51.1° |
| N | C6 | C5 | H5 | 64.9° | 173.8° |
| N | C6 | C5 | H6 | 176.3° | 66.2° |
| N | C6 | H7 | H8 | 121.2° | 120.6° |
| C6 | N | C3 | H11 | 179.7° | 170.9° |
| C6 | N | C3 | H12 | 59.7° | 68.6° |
| N | C3 | C4 | N1 | 50.4° | 53.8° |
| N | C3 | C4 | H11 | 120.0° | 119.8° |
| N | C3 | C4 | H12 | 120.0° | 119.7° |
| N | C3 | C4 | H3 | 170.8° | 66.2° |
| N | C3 | C4 | H4 | 70.0° | 173.8° |
| C3 | N | C6 | H7 | 178.6° | 68.6° |
| C3 | N | C6 | H8 | 57.8° | 170.9° |
| N | C3 | H11 | H12 | 119.9° | 120.5° |
| N1 | C4 | C3 | H3 | 120.4° | 120.0° |
| N1 | C4 | C3 | H4 | 120.4° | 119.9° |
| N1 | C4 | H3 | H4 | 118.8° | 120.1° |
| C4 | N1 | C5 | H5 | 70.0° | 176.9° |
| C4 | N1 | C5 | H6 | 171.1° | 56.8° |
| N1 | C4 | C3 | H11 | 170.4° | 173.6° |
| N1 | C4 | C3 | H12 | 69.7° | 65.9° |
| C3 | C4 | N1 | H1 | 73.9° | 172.8° |
| C3 | C4 | H3 | H4 | 118.9° | 120.0° |
| C4 | C3 | H11 | H12 | 119.9° | 120.5° |
| H1 | N1 | C4 | H3 | 46.5° | 67.2° |
| H1 | N1 | C4 | H4 | 165.7° | 52.8° |
| H1 | N1 | C5 | H5 | 169.3° | 52.8° |
| H1 | N1 | C5 | H6 | 50.4° | 67.3° |
| H3 | C4 | C3 | H11 | 69.2° | 53.6° |
| H3 | C4 | C3 | H12 | 50.7° | 174.1° |
| H4 | C4 | C3 | H11 | 50.0° | 66.5° |
| H4 | C4 | C3 | H12 | 170.0° | 54.1° |
| H5 | C5 | C6 | H7 | 54.7° | 54.1° |
| H5 | C5 | C6 | H8 | 175.5° | 66.4° |
| H6 | C5 | C6 | H7 | 64.1° | 174.2° |
| H6 | C5 | C6 | H8 | 56.6° | 53.7° |
