LO6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O1 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C9 | sing | 1.43Å | 1.43Å | |
| F1 | C9 | sing | 1.40Å | 1.32Å | |
| C9 | F2 | sing | 1.40Å | 1.32Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C6 | 107.4° | 109.5° |
| O1 | C5 | C4 | 111.6° | 109.2° |
| C5 | O1 | C2 | 114.1° | 114.0° |
| O1 | C5 | H3 | 109.0° | 109.5° |
| C6 | C5 | C4 | 112.6° | 109.5° |
| C6 | C5 | H3 | 108.1° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C4 | N1 | 112.5° | 108.4° |
| C5 | C4 | H1 | 108.7° | 109.7° |
| C5 | C4 | H2 | 108.7° | 109.7° |
| C4 | C5 | H3 | 108.0° | 109.5° |
| O1 | C2 | C1 | 107.6° | 109.4° |
| O1 | C2 | C3 | 109.6° | 109.2° |
| O1 | C2 | H12 | 109.6° | 109.6° |
| C1 | C2 | C3 | 113.0° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 108.6° | 109.5° |
| C2 | C3 | N1 | 111.9° | 108.4° |
| C3 | C2 | H12 | 108.5° | 109.5° |
| C2 | C3 | H13 | 108.9° | 109.7° |
| C2 | C3 | H14 | 108.9° | 109.7° |
| C4 | N1 | C3 | 115.3° | 118.0° |
| C4 | N1 | C7 | 117.7° | 121.0° |
| N1 | C4 | H1 | 108.7° | 109.7° |
| N1 | C4 | H2 | 108.7° | 109.7° |
| C3 | N1 | C7 | 126.7° | 121.0° |
| N1 | C3 | H13 | 108.8° | 109.8° |
| N1 | C3 | H14 | 108.9° | 109.6° |
| N1 | C7 | O2 | 122.5° | 120.0° |
| N1 | C7 | C8 | 119.2° | 120.0° |
| O2 | C7 | C8 | 118.1° | 120.0° |
| C7 | C8 | O3 | 112.0° | 109.5° |
| C7 | C8 | H7 | 108.8° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| C8 | O3 | C9 | 113.7° | 114.0° |
| O3 | C8 | H7 | 108.8° | 109.4° |
| O3 | C8 | H8 | 108.8° | 109.5° |
| O3 | C9 | F1 | 112.9° | 109.5° |
| O3 | C9 | F2 | 111.1° | 109.5° |
| O3 | C9 | H15 | 108.4° | 109.4° |
| F1 | C9 | F2 | 104.4° | 109.5° |
| F1 | C9 | H15 | 109.9° | 109.5° |
| F2 | C9 | H15 | 110.0° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H4 | C6 | H5 | 109.4° | 109.5° |
| H4 | C6 | H6 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C6 | C4 | 123.3° | 119.7° |
| O1 | C5 | C6 | H3 | 117.5° | 120.2° |
| O1 | C5 | C4 | H3 | 119.8° | 120.0° |
| C5 | O1 | C2 | C1 | 170.0° | 177.3° |
| C5 | O1 | C2 | C3 | 66.8° | 62.9° |
| O1 | C5 | C4 | N1 | 19.9° | 52.4° |
| O1 | C5 | C4 | H1 | 140.4° | 172.1° |
| O1 | C5 | C4 | H2 | 100.5° | 67.4° |
| O1 | C5 | C6 | H4 | 180.0° | 60.0° |
| O1 | C5 | C6 | H5 | 60.0° | 180.0° |
| O1 | C5 | C6 | H6 | 60.0° | 60.0° |
| C5 | O1 | C2 | H12 | 52.1° | 57.2° |
| C6 | C5 | C4 | H3 | 119.3° | 120.1° |
| C6 | C5 | O1 | C2 | 162.8° | 177.2° |
| C6 | C5 | C4 | N1 | 101.0° | 172.3° |
| C6 | C5 | C4 | H1 | 19.5° | 68.0° |
| C6 | C5 | C4 | H2 | 138.6° | 52.5° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H6 | 120.0° | 119.9° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | O1 | C2 | 39.0° | 62.9° |
| C5 | C4 | N1 | H1 | 120.4° | 119.7° |
| C5 | C4 | N1 | H2 | 120.4° | 119.8° |
| C5 | C4 | N1 | C3 | 53.3° | 50.3° |
| C5 | C4 | N1 | C7 | 132.8° | 129.4° |
| C5 | C4 | H1 | H2 | 118.6° | 120.6° |
| C4 | C5 | C6 | H4 | 56.7° | 179.7° |
| C4 | C5 | C6 | H5 | 63.3° | 60.2° |
| C4 | C5 | C6 | H6 | 176.7° | 59.7° |
| O1 | C2 | C1 | C3 | 121.1° | 119.7° |
| O1 | C2 | C1 | H12 | 118.5° | 120.2° |
| O1 | C2 | C3 | H12 | 119.6° | 120.1° |
| O1 | C2 | C3 | N1 | 31.1° | 52.4° |
| C2 | O1 | C5 | H3 | 80.3° | 57.1° |
| O1 | C2 | C1 | H9 | 180.0° | 179.7° |
| O1 | C2 | C1 | H10 | 60.0° | 60.3° |
| O1 | C2 | C1 | H11 | 60.0° | 59.7° |
| O1 | C2 | C3 | H13 | 151.5° | 67.4° |
| O1 | C2 | C3 | H14 | 89.2° | 172.0° |
| C1 | C2 | C3 | H12 | 120.4° | 120.1° |
| C1 | C2 | C3 | N1 | 151.2° | 172.2° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 88.5° | 52.4° |
| C1 | C2 | C3 | H14 | 30.8° | 68.2° |
| C2 | C3 | N1 | C4 | 25.9° | 50.3° |
| C2 | C3 | N1 | H13 | 120.4° | 119.8° |
| C2 | C3 | N1 | H14 | 120.4° | 119.7° |
| C2 | C3 | N1 | C7 | 160.7° | 129.5° |
| C3 | C2 | C1 | H9 | 58.9° | 60.0° |
| C3 | C2 | C1 | H10 | 178.9° | 180.0° |
| C3 | C2 | C1 | H11 | 61.2° | 60.0° |
| C2 | C3 | H13 | H14 | 118.9° | 120.5° |
| C4 | N1 | C3 | C7 | 173.4° | 179.8° |
| C4 | N1 | C7 | O2 | 18.5° | 0.0° |
| C4 | N1 | C7 | C8 | 156.7° | 180.0° |
| N1 | C4 | H1 | H2 | 118.6° | 120.5° |
| N1 | C4 | C5 | H3 | 139.8° | 67.6° |
| C4 | N1 | C3 | H13 | 94.5° | 69.5° |
| C4 | N1 | C3 | H14 | 146.3° | 170.0° |
| C3 | N1 | C7 | O2 | 168.3° | 179.7° |
| C3 | N1 | C7 | C8 | 16.5° | 0.3° |
| C3 | N1 | C4 | H1 | 173.7° | 170.0° |
| C3 | N1 | C4 | H2 | 67.2° | 69.5° |
| N1 | C3 | C2 | H12 | 88.4° | 67.6° |
| N1 | C3 | H13 | H14 | 118.9° | 120.5° |
| N1 | C7 | O2 | C8 | 175.2° | 180.0° |
| N1 | C7 | C8 | O3 | 96.7° | 180.0° |
| C7 | N1 | C4 | H1 | 12.3° | 9.7° |
| C7 | N1 | C4 | H2 | 106.8° | 110.7° |
| N1 | C7 | C8 | H7 | 142.9° | 60.0° |
| N1 | C7 | C8 | H8 | 23.7° | 60.0° |
| C7 | N1 | C3 | H13 | 78.9° | 110.8° |
| C7 | N1 | C3 | H14 | 40.4° | 9.8° |
| O2 | C7 | C8 | O3 | 87.9° | 0.0° |
| O2 | C7 | C8 | H7 | 32.5° | 120.0° |
| O2 | C7 | C8 | H8 | 151.7° | 120.0° |
| C7 | C8 | O3 | H7 | 120.4° | 120.0° |
| C7 | C8 | O3 | H8 | 120.4° | 120.1° |
| C7 | C8 | O3 | C9 | 165.1° | 180.0° |
| C7 | C8 | H7 | H8 | 118.9° | 120.0° |
| C8 | O3 | C9 | F1 | 59.1° | 60.1° |
| C8 | O3 | C9 | F2 | 175.9° | 60.0° |
| O3 | C8 | H7 | H8 | 118.8° | 120.0° |
| C8 | O3 | C9 | H15 | 63.0° | 180.0° |
| O3 | C9 | F1 | F2 | 120.8° | 120.0° |
| O3 | C9 | F1 | H15 | 121.2° | 119.9° |
| O3 | C9 | F2 | H15 | 120.1° | 119.9° |
| C9 | O3 | C8 | H7 | 44.8° | 60.0° |
| C9 | O3 | C8 | H8 | 74.4° | 59.9° |
| F1 | C9 | F2 | H15 | 117.9° | 120.0° |
| H1 | C4 | C5 | H3 | 99.8° | 52.1° |
| H2 | C4 | C5 | H3 | 19.3° | 172.6° |
| H3 | C5 | C6 | H4 | 62.5° | 60.2° |
| H3 | C5 | C6 | H5 | 177.5° | 59.9° |
| H3 | C5 | C6 | H6 | 57.5° | 179.9° |
| H4 | C6 | H5 | H6 | 120.0° | 120.1° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H12 | 61.5° | 60.1° |
| H10 | C1 | C2 | H12 | 58.5° | 59.9° |
| H11 | C1 | C2 | H12 | 178.5° | 179.9° |
| H12 | C2 | C3 | H13 | 31.9° | 172.5° |
| H12 | C2 | C3 | H14 | 151.2° | 52.0° |
