8VE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.47Å | 1.53Å | |
| N2 | N1 | sing | 1.28Å | 1.46Å | |
| N2 | C1 | doub | 1.29Å | 1.29Å | |
| N1 | C3 | sing | 1.47Å | 1.54Å | |
| O3 | C7 | doub | 1.22Å | 1.25Å | |
| C2 | N3 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C1 | C7 | sing | 1.46Å | 1.52Å | |
| C1 | C4 | sing | 1.52Å | 1.55Å | |
| N3 | C5 | sing | 1.48Å | 1.54Å | |
| C7 | O1 | sing | 1.35Å | 1.25Å | |
| C3 | C4 | sing | 1.56Å | 1.52Å | |
| C4 | C5 | sing | 1.54Å | 1.56Å | |
| C5 | C8 | sing | 1.51Å | 1.56Å | |
| C8 | O2 | doub | 1.21Å | 1.25Å | |
| C8 | O4 | sing | 1.34Å | 1.25Å | |
| N3 | H6 | sing | 1.01Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | N2 | 106.6° | 124.7° |
| C6 | N1 | C3 | 116.7° | 124.7° |
| N1 | C6 | H8 | 109.5° | 109.5° |
| N1 | C6 | H7 | 109.5° | 109.5° |
| N1 | C6 | H9 | 109.5° | 109.5° |
| N1 | N2 | C1 | 107.6° | 116.5° |
| N2 | N1 | C3 | 110.9° | 110.7° |
| N2 | C1 | C7 | 125.1° | 125.8° |
| N2 | C1 | C4 | 115.3° | 108.4° |
| N1 | C3 | C2 | 118.7° | 109.1° |
| N1 | C3 | C4 | 102.8° | 102.5° |
| N1 | C3 | H4 | 109.0° | 113.0° |
| O3 | C7 | C1 | 117.9° | 120.0° |
| O3 | C7 | O1 | 124.3° | 120.0° |
| N3 | C2 | C3 | 105.0° | 104.6° |
| C2 | N3 | C5 | 107.2° | 103.7° |
| C2 | N3 | H6 | 110.0° | 111.4° |
| N3 | C2 | H2 | 110.6° | 110.4° |
| N3 | C2 | H1 | 110.6° | 110.3° |
| C2 | C3 | C4 | 107.9° | 104.8° |
| C3 | C2 | H2 | 110.6° | 110.6° |
| C3 | C2 | H1 | 110.6° | 110.3° |
| C2 | C3 | H4 | 108.8° | 112.9° |
| C7 | C1 | C4 | 119.6° | 125.8° |
| C1 | C7 | O1 | 117.8° | 120.0° |
| C1 | C4 | C3 | 103.4° | 101.9° |
| C1 | C4 | C5 | 120.5° | 109.1° |
| C1 | C4 | H5 | 108.2° | 113.1° |
| N3 | C5 | C4 | 103.9° | 104.7° |
| N3 | C5 | C8 | 107.6° | 110.4° |
| C5 | N3 | H6 | 110.0° | 111.0° |
| N3 | C5 | H3 | 108.3° | 110.4° |
| C7 | O1 | H11 | 109.5° | 114.0° |
| C3 | C4 | C5 | 107.6° | 105.2° |
| C3 | C4 | H5 | 108.5° | 113.7° |
| C4 | C3 | H4 | 109.2° | 113.7° |
| C4 | C5 | C8 | 120.5° | 110.2° |
| C5 | C4 | H5 | 108.0° | 113.0° |
| C4 | C5 | H3 | 108.0° | 110.6° |
| C5 | C8 | O2 | 119.8° | 120.0° |
| C5 | C8 | O4 | 118.3° | 120.1° |
| C8 | C5 | H3 | 108.0° | 110.4° |
| O2 | C8 | O4 | 121.9° | 120.0° |
| C8 | O4 | H12 | 109.5° | 117.0° |
| H8 | C6 | H7 | 109.4° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H7 | C6 | H9 | 109.5° | 109.5° |
| H2 | C2 | H1 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | N2 | C3 | 128.0° | 179.7° |
| C6 | N1 | N2 | C1 | 129.6° | 179.6° |
| C6 | N1 | C3 | C2 | 5.7° | 69.5° |
| C6 | N1 | C3 | C4 | 124.6° | 179.8° |
| N1 | C6 | H8 | H7 | 120.0° | 120.0° |
| N1 | C6 | H8 | H9 | 120.0° | 120.0° |
| N1 | C6 | H7 | H9 | 120.0° | 120.0° |
| C6 | N1 | C3 | H4 | 119.6° | 57.0° |
| N2 | N1 | C3 | C2 | 116.6° | 110.8° |
| N1 | N2 | C1 | C7 | 179.7° | 179.8° |
| N1 | N2 | C1 | C4 | 0.2° | 0.2° |
| N2 | N1 | C3 | C4 | 2.3° | 0.1° |
| N2 | N1 | C6 | H8 | 0.0° | 89.6° |
| N2 | N1 | C6 | H7 | 120.0° | 30.3° |
| N2 | N1 | C6 | H9 | 120.0° | 150.4° |
| N2 | N1 | C3 | H4 | 118.1° | 122.7° |
| C1 | N2 | N1 | C3 | 1.6° | 0.0° |
| N2 | C1 | C7 | O3 | 15.8° | 179.9° |
| N2 | C1 | C7 | C4 | 179.8° | 180.0° |
| N2 | C1 | C7 | O1 | 163.9° | 0.0° |
| N2 | C1 | C4 | C3 | 1.3° | 0.3° |
| N2 | C1 | C4 | C5 | 121.4° | 110.6° |
| N2 | C1 | C4 | H5 | 113.7° | 122.7° |
| N1 | C3 | C2 | N3 | 102.7° | 133.0° |
| N1 | C3 | C2 | C4 | 116.2° | 109.2° |
| N1 | C3 | C2 | H4 | 125.3° | 126.5° |
| N1 | C3 | C4 | C1 | 2.0° | 0.2° |
| N1 | C3 | C4 | H4 | 115.6° | 122.3° |
| N1 | C3 | C4 | C5 | 130.6° | 113.5° |
| N1 | C3 | C4 | H5 | 112.7° | 122.3° |
| C3 | N1 | C6 | H8 | 124.5° | 90.0° |
| C3 | N1 | C6 | H7 | 4.5° | 150.0° |
| C3 | N1 | C6 | H9 | 115.5° | 30.0° |
| N1 | C3 | C2 | H2 | 16.6° | 14.1° |
| N1 | C3 | C2 | H1 | 138.0° | 108.4° |
| O3 | C7 | C1 | O1 | 179.7° | 179.9° |
| O3 | C7 | C1 | C4 | 164.3° | 0.1° |
| O3 | C7 | O1 | H11 | 0.0° | 0.1° |
| N3 | C2 | C3 | H2 | 119.3° | 118.8° |
| N3 | C2 | C3 | H1 | 119.3° | 118.6° |
| C2 | N3 | C5 | H6 | 119.7° | 119.8° |
| N3 | C2 | C3 | C4 | 13.5° | 23.8° |
| C2 | N3 | C5 | C4 | 29.2° | 40.1° |
| C2 | N3 | C5 | C8 | 99.7° | 158.7° |
| C2 | N3 | C5 | H3 | 143.9° | 79.0° |
| N3 | C2 | H2 | H1 | 122.1° | 122.3° |
| N3 | C2 | C3 | H4 | 132.0° | 100.5° |
| C2 | C3 | C4 | C1 | 124.2° | 114.1° |
| C3 | C2 | N3 | C5 | 26.7° | 39.9° |
| C2 | C3 | C4 | H4 | 118.2° | 123.8° |
| C2 | C3 | C4 | C5 | 4.4° | 0.4° |
| C3 | C2 | N3 | H6 | 146.4° | 79.6° |
| C2 | C3 | C4 | H5 | 121.1° | 123.9° |
| C3 | C2 | H2 | H1 | 122.1° | 122.4° |
| C7 | C1 | C4 | C3 | 178.8° | 179.7° |
| C7 | C1 | C4 | C5 | 58.8° | 69.4° |
| C7 | C1 | C4 | H5 | 66.2° | 57.3° |
| C1 | C7 | O1 | H11 | 179.7° | 180.0° |
| C1 | C4 | C5 | N3 | 97.6° | 133.4° |
| C4 | C1 | C7 | O1 | 15.9° | 180.0° |
| C1 | C4 | C3 | C5 | 128.6° | 113.8° |
| C1 | C4 | C3 | H5 | 114.8° | 122.0° |
| C1 | C4 | C5 | H5 | 125.0° | 126.8° |
| C1 | C4 | C5 | C8 | 141.9° | 107.9° |
| C1 | C4 | C5 | H3 | 17.3° | 14.5° |
| C1 | C4 | C3 | H4 | 117.7° | 122.1° |
| N3 | C5 | C4 | C3 | 20.4° | 24.7° |
| N3 | C5 | C4 | C8 | 120.5° | 118.8° |
| N3 | C5 | C4 | H3 | 114.8° | 118.9° |
| N3 | C5 | C8 | H3 | 116.6° | 122.3° |
| N3 | C5 | C8 | O2 | 12.8° | 18.6° |
| N3 | C5 | C8 | O4 | 167.5° | 161.4° |
| N3 | C5 | C4 | H5 | 137.4° | 99.9° |
| C5 | N3 | C2 | H2 | 146.0° | 79.1° |
| C5 | N3 | C2 | H1 | 92.6° | 158.5° |
| C3 | C4 | C5 | H5 | 117.0° | 124.6° |
| C3 | C4 | C5 | C8 | 100.1° | 143.5° |
| C3 | C4 | C5 | H3 | 135.3° | 94.2° |
| C4 | C3 | C2 | H2 | 132.8° | 95.1° |
| C4 | C3 | C2 | H1 | 105.8° | 142.4° |
| C4 | C5 | C8 | H3 | 124.6° | 122.4° |
| C4 | C5 | C8 | O2 | 131.5° | 96.6° |
| C4 | C5 | C8 | O4 | 48.8° | 83.3° |
| C4 | C5 | N3 | H6 | 148.9° | 79.7° |
| C5 | C4 | C3 | H4 | 113.8° | 124.1° |
| C5 | C8 | O2 | O4 | 179.7° | 180.0° |
| C8 | C5 | N3 | H6 | 19.9° | 38.9° |
| C8 | C5 | C4 | H5 | 16.9° | 18.9° |
| C5 | C8 | O4 | H12 | 179.7° | 180.0° |
| O2 | C8 | C5 | H3 | 103.9° | 140.9° |
| O2 | C8 | O4 | H12 | 0.0° | 0.1° |
| O4 | C8 | C5 | H3 | 75.8° | 39.1° |
| H6 | N3 | C5 | H3 | 96.5° | 161.3° |
| H6 | N3 | C2 | H2 | 94.4° | 161.4° |
| H6 | N3 | C2 | H1 | 27.0° | 39.0° |
| H5 | C4 | C5 | H3 | 107.7° | 141.2° |
| H5 | C4 | C3 | H4 | 2.9° | 0.1° |
| H8 | C6 | H7 | H9 | 120.0° | 120.0° |
| H2 | C2 | C3 | H4 | 108.7° | 140.6° |
| H1 | C2 | C3 | H4 | 12.7° | 18.1° |
