8VD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C | sing | 1.40Å | 1.32Å | |
| N3 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C | F | sing | 1.40Å | 1.32Å | |
| C | F2 | sing | 1.40Å | 1.32Å | |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.39Å | 1.37Å | |
| N | C4 | sing | 1.46Å | 1.47Å | |
| C8 | C4 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C | C1 | 112.1° | 109.5° |
| F1 | C | F | 104.2° | 109.5° |
| F1 | C | F2 | 108.3° | 109.5° |
| C9 | N3 | C1 | 113.0° | 121.0° |
| N3 | C9 | N2 | 128.9° | 121.8° |
| N3 | C9 | H12 | 115.6° | 119.1° |
| N3 | C1 | C | 114.3° | 120.4° |
| N3 | C1 | C2 | 124.6° | 119.2° |
| C9 | N2 | C3 | 116.4° | 120.7° |
| N2 | C9 | H12 | 115.6° | 119.1° |
| N2 | C3 | C2 | 121.2° | 118.9° |
| N2 | C3 | N | 115.5° | 120.5° |
| C | C1 | C2 | 121.1° | 120.4° |
| C1 | C | F | 112.4° | 109.4° |
| C1 | C | F2 | 112.4° | 109.5° |
| C1 | C2 | C3 | 115.9° | 118.3° |
| C1 | C2 | H | 122.0° | 120.9° |
| F | C | F2 | 107.0° | 109.5° |
| C2 | C3 | N | 123.2° | 120.6° |
| C3 | C2 | H | 122.0° | 120.8° |
| C3 | N | C4 | 127.7° | 120.0° |
| C3 | N | H1 | 104.7° | 120.0° |
| N | C4 | C8 | 110.2° | 109.5° |
| N | C4 | C5 | 112.2° | 109.5° |
| C4 | N | H1 | 104.7° | 120.0° |
| N | C4 | H2 | 108.5° | 109.6° |
| C4 | C8 | C7 | 110.7° | 109.3° |
| C8 | C4 | C5 | 110.0° | 109.2° |
| C4 | C8 | H11 | 109.2° | 109.6° |
| C4 | C8 | H10 | 109.2° | 109.5° |
| C8 | C4 | H2 | 107.8° | 109.5° |
| C8 | C7 | N1 | 111.1° | 109.6° |
| C7 | C8 | H11 | 109.2° | 109.5° |
| C7 | C8 | H10 | 109.2° | 109.5° |
| C8 | C7 | H8 | 109.1° | 109.5° |
| C8 | C7 | H9 | 109.1° | 109.5° |
| C4 | C5 | C6 | 110.4° | 109.3° |
| C4 | C5 | H3 | 109.2° | 109.4° |
| C4 | C5 | H4 | 109.2° | 109.6° |
| C5 | C4 | H2 | 107.9° | 109.6° |
| C7 | N1 | C6 | 111.9° | 111.2° |
| C7 | N1 | H7 | 108.8° | 111.1° |
| N1 | C7 | H8 | 109.0° | 109.4° |
| N1 | C7 | H9 | 109.1° | 109.4° |
| C5 | C6 | N1 | 110.9° | 109.6° |
| C6 | C5 | H3 | 109.2° | 109.5° |
| C6 | C5 | H4 | 109.2° | 109.5° |
| C5 | C6 | H6 | 109.1° | 109.4° |
| C5 | C6 | H5 | 109.1° | 109.5° |
| C6 | N1 | H7 | 108.9° | 111.0° |
| N1 | C6 | H6 | 109.1° | 109.4° |
| N1 | C6 | H5 | 109.1° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C6 | H5 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C | C1 | N3 | 75.6° | 30.0° |
| F1 | C | C1 | F | 117.0° | 120.0° |
| F1 | C | C1 | F2 | 122.2° | 120.0° |
| F1 | C | C1 | C2 | 106.5° | 150.0° |
| F1 | C | F | F2 | 114.6° | 120.0° |
| N3 | C9 | N2 | H12 | 180.0° | 179.6° |
| N3 | C9 | N2 | C3 | 0.3° | 0.5° |
| C9 | N3 | C1 | C | 175.4° | 179.5° |
| C9 | N3 | C1 | C2 | 2.5° | 0.5° |
| C1 | N3 | C9 | N2 | 2.1° | 0.8° |
| N3 | C1 | C | C2 | 177.9° | 180.0° |
| N3 | C1 | C | F | 41.4° | 90.0° |
| N3 | C1 | C | F2 | 162.2° | 150.0° |
| N3 | C1 | C2 | C3 | 1.1° | 0.0° |
| N3 | C1 | C2 | H | 179.0° | 180.0° |
| C1 | N3 | C9 | H12 | 177.9° | 179.7° |
| C9 | N2 | C3 | C2 | 1.4° | 0.0° |
| C9 | N2 | C3 | N | 174.4° | 179.7° |
| N2 | C3 | C2 | C1 | 1.0° | 0.3° |
| N2 | C3 | C2 | N | 175.5° | 179.7° |
| N2 | C3 | N | C4 | 170.7° | 179.7° |
| N2 | C3 | N | H1 | 48.3° | 0.3° |
| N2 | C3 | C2 | H | 179.0° | 179.8° |
| C3 | N2 | C9 | H12 | 179.7° | 179.9° |
| C1 | C | F | F2 | 123.8° | 120.0° |
| C | C1 | C2 | C3 | 176.6° | 180.0° |
| C | C1 | C2 | H | 3.4° | 0.0° |
| C2 | C1 | C | F | 136.5° | 90.0° |
| C2 | C1 | C | F2 | 15.7° | 30.0° |
| C1 | C2 | C3 | H | 180.0° | 180.0° |
| C1 | C2 | C3 | N | 174.4° | 180.0° |
| C2 | C3 | N | C4 | 5.0° | 0.0° |
| C2 | C3 | N | H1 | 127.4° | 179.9° |
| C3 | N | C4 | H1 | 122.4° | 179.9° |
| C3 | N | C4 | C8 | 149.2° | 155.0° |
| C3 | N | C4 | C5 | 87.8° | 85.3° |
| N | C3 | C2 | H | 5.6° | 0.0° |
| C3 | N | C4 | H2 | 31.3° | 34.9° |
| N | C4 | C8 | C5 | 124.3° | 119.9° |
| N | C4 | C8 | H2 | 118.3° | 120.1° |
| N | C4 | C8 | C7 | 179.9° | 177.5° |
| N | C4 | C5 | H2 | 119.4° | 120.2° |
| N | C4 | C5 | C6 | 179.5° | 177.5° |
| N | C4 | C8 | H11 | 59.7° | 62.5° |
| N | C4 | C8 | H10 | 59.9° | 57.6° |
| N | C4 | C5 | H3 | 59.4° | 57.6° |
| N | C4 | C5 | H4 | 60.4° | 62.4° |
| C4 | C8 | C7 | H11 | 120.2° | 120.0° |
| C4 | C8 | C7 | H10 | 120.2° | 119.9° |
| C8 | C4 | C5 | H2 | 117.4° | 119.9° |
| C4 | C8 | C7 | N1 | 55.8° | 59.2° |
| C8 | C4 | C5 | C6 | 56.4° | 57.6° |
| C4 | C8 | H11 | H10 | 119.5° | 120.1° |
| C8 | C4 | C5 | H3 | 63.7° | 62.3° |
| C8 | C4 | C5 | H4 | 176.5° | 177.6° |
| C8 | C4 | N | H1 | 26.8° | 25.0° |
| C4 | C8 | C7 | H8 | 64.5° | 179.2° |
| C4 | C8 | C7 | H9 | 176.0° | 60.9° |
| C7 | C8 | C4 | C5 | 55.8° | 57.6° |
| C8 | C7 | N1 | H8 | 120.2° | 120.0° |
| C8 | C7 | N1 | H9 | 120.3° | 120.0° |
| C8 | C7 | N1 | C6 | 56.7° | 61.7° |
| C8 | C7 | N1 | H7 | 177.0° | 174.1° |
| C7 | C8 | H11 | H10 | 119.5° | 120.1° |
| C7 | C8 | C4 | H2 | 61.6° | 62.3° |
| C8 | C7 | H8 | H9 | 119.2° | 120.0° |
| C4 | C5 | C6 | H3 | 120.1° | 119.9° |
| C4 | C5 | C6 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | N1 | 57.1° | 59.1° |
| C5 | C4 | C8 | H11 | 176.0° | 177.6° |
| C5 | C4 | C8 | H10 | 64.3° | 62.3° |
| C4 | C5 | H3 | H4 | 119.6° | 120.1° |
| C5 | C4 | N | H1 | 149.8° | 94.8° |
| C4 | C5 | C6 | H6 | 177.3° | 60.9° |
| C4 | C5 | C6 | H5 | 63.1° | 179.2° |
| C7 | N1 | C6 | C5 | 57.3° | 61.7° |
| C7 | N1 | C6 | H7 | 120.3° | 124.2° |
| N1 | C7 | C8 | H11 | 176.0° | 179.2° |
| N1 | C7 | C8 | H10 | 64.4° | 60.8° |
| C7 | N1 | C6 | H6 | 177.5° | 58.3° |
| C7 | N1 | C6 | H5 | 62.9° | 178.3° |
| N1 | C7 | H8 | H9 | 119.2° | 119.9° |
| C5 | C6 | N1 | H6 | 120.2° | 120.0° |
| C5 | C6 | N1 | H5 | 120.2° | 120.1° |
| C5 | C6 | N1 | H7 | 177.6° | 174.1° |
| C6 | C5 | H3 | H4 | 119.6° | 120.1° |
| C6 | C5 | C4 | H2 | 61.0° | 62.3° |
| C5 | C6 | H6 | H5 | 119.3° | 119.9° |
| N1 | C6 | C5 | H3 | 63.0° | 60.8° |
| N1 | C6 | C5 | H4 | 177.2° | 179.2° |
| N1 | C6 | H6 | H5 | 119.3° | 120.0° |
| C6 | N1 | C7 | H8 | 63.6° | 178.3° |
| C6 | N1 | C7 | H9 | 176.9° | 58.3° |
| H7 | N1 | C6 | H6 | 62.1° | 65.9° |
| H7 | N1 | C6 | H5 | 57.4° | 54.0° |
| H7 | N1 | C7 | H8 | 56.8° | 54.1° |
| H7 | N1 | C7 | H9 | 62.7° | 65.9° |
| H11 | C8 | C4 | H2 | 58.6° | 57.6° |
| H11 | C8 | C7 | H8 | 55.7° | 60.8° |
| H11 | C8 | C7 | H9 | 63.8° | 59.1° |
| H10 | C8 | C4 | H2 | 178.2° | 177.8° |
| H10 | C8 | C7 | H8 | 175.4° | 59.3° |
| H10 | C8 | C7 | H9 | 55.9° | 179.2° |
| H3 | C5 | C4 | H2 | 178.9° | 177.8° |
| H3 | C5 | C6 | H6 | 57.2° | 179.2° |
| H3 | C5 | C6 | H5 | 176.8° | 59.4° |
| H4 | C5 | C4 | H2 | 59.1° | 57.8° |
| H4 | C5 | C6 | H6 | 62.5° | 59.2° |
| H4 | C5 | C6 | H5 | 57.0° | 60.7° |
| H1 | N | C4 | H2 | 91.1° | 145.0° |
