SJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O61 | C6 | doub | 1.21Å | 1.22Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| O62 | C6 | sing | 1.34Å | 1.33Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C5 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| O62 | H10 | sing | 0.97Å | 0.95Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O61 | C6 | O62 | 119.2° | 120.0° |
| O61 | C6 | C5 | 120.7° | 120.0° |
| O4 | C4 | C5 | 110.4° | 109.5° |
| O4 | C4 | C3 | 110.3° | 109.5° |
| O4 | C4 | H11 | 110.4° | 109.6° |
| C4 | O4 | H12 | 109.5° | 114.0° |
| O62 | C6 | C5 | 120.2° | 120.0° |
| C6 | O62 | H10 | 109.5° | 117.0° |
| C6 | C5 | C4 | 111.1° | 109.5° |
| C6 | C5 | C7 | 109.9° | 109.5° |
| C6 | C5 | H9 | 108.9° | 109.5° |
| C5 | C4 | C3 | 107.4° | 109.2° |
| C4 | C5 | C7 | 109.7° | 109.3° |
| C4 | C5 | H9 | 108.7° | 109.5° |
| C5 | C4 | H11 | 109.1° | 109.6° |
| C4 | C3 | O3 | 109.9° | 109.6° |
| C4 | C3 | C2 | 110.2° | 109.3° |
| C4 | C3 | H3 | 108.7° | 109.5° |
| C3 | C4 | H11 | 109.2° | 109.5° |
| O3 | C3 | C2 | 109.5° | 109.5° |
| O3 | C3 | H3 | 109.9° | 109.5° |
| C3 | O3 | H4 | 109.5° | 114.0° |
| C5 | C7 | N | 111.8° | 109.6° |
| C5 | C7 | H7 | 108.9° | 109.5° |
| C5 | C7 | H8 | 108.9° | 109.5° |
| C7 | C5 | H9 | 108.6° | 109.5° |
| C7 | N | C2 | 123.7° | 111.2° |
| C7 | N | H5 | 105.8° | 111.0° |
| N | C7 | H7 | 108.9° | 109.4° |
| N | C7 | H8 | 108.9° | 109.5° |
| C3 | C2 | N | 112.8° | 109.5° |
| C3 | C2 | H1 | 108.6° | 109.4° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C2 | C3 | H3 | 108.6° | 109.4° |
| N | C2 | H1 | 108.6° | 109.4° |
| N | C2 | H2 | 108.6° | 109.5° |
| C2 | N | H5 | 105.8° | 111.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O61 | C6 | O62 | C5 | 180.0° | 180.0° |
| O61 | C6 | C5 | C4 | 95.1° | 0.1° |
| O61 | C6 | C5 | C7 | 26.4° | 120.0° |
| O61 | C6 | C5 | H9 | 145.2° | 119.9° |
| O61 | C6 | O62 | H10 | 0.0° | 0.0° |
| O4 | C4 | C5 | C6 | 52.0° | 62.5° |
| O4 | C4 | C5 | C3 | 120.3° | 119.9° |
| O4 | C4 | C5 | H11 | 121.5° | 120.2° |
| O4 | C4 | C3 | H11 | 121.5° | 120.1° |
| O4 | C4 | C3 | O3 | 54.8° | 62.5° |
| O4 | C4 | C5 | C7 | 173.6° | 177.5° |
| O4 | C4 | C3 | C2 | 175.6° | 177.5° |
| O4 | C4 | C3 | H3 | 65.4° | 57.7° |
| O4 | C4 | C5 | H9 | 67.8° | 57.6° |
| O62 | C6 | C5 | C4 | 84.9° | 179.8° |
| O62 | C6 | C5 | C7 | 153.6° | 60.0° |
| O62 | C6 | C5 | H9 | 34.8° | 60.1° |
| C6 | C5 | C4 | C7 | 121.7° | 120.0° |
| C6 | C5 | C4 | H9 | 119.8° | 120.1° |
| C6 | C5 | C4 | C3 | 172.3° | 177.6° |
| C6 | C5 | C7 | H9 | 119.0° | 120.1° |
| C6 | C5 | C7 | N | 170.7° | 179.1° |
| C6 | C5 | C7 | H7 | 69.0° | 59.1° |
| C6 | C5 | C7 | H8 | 50.3° | 60.8° |
| C5 | C6 | O62 | H10 | 180.0° | 180.0° |
| C6 | C5 | C4 | H11 | 69.5° | 57.7° |
| C5 | C4 | C3 | H11 | 118.2° | 119.9° |
| C5 | C4 | C3 | O3 | 175.2° | 177.6° |
| C4 | C5 | C7 | H9 | 118.6° | 119.9° |
| C4 | C5 | C7 | N | 48.3° | 59.2° |
| C5 | C4 | C3 | C2 | 64.0° | 57.6° |
| C5 | C4 | C3 | H3 | 54.9° | 62.2° |
| C4 | C5 | C7 | H7 | 168.6° | 60.8° |
| C4 | C5 | C7 | H8 | 72.1° | 179.2° |
| C5 | C4 | O4 | H12 | 180.0° | 180.0° |
| C4 | C3 | O3 | C2 | 121.2° | 119.9° |
| C4 | C3 | O3 | H3 | 119.6° | 120.1° |
| C3 | C4 | C5 | C7 | 66.1° | 57.6° |
| C4 | C3 | C2 | H3 | 119.0° | 119.9° |
| C4 | C3 | C2 | N | 44.6° | 59.1° |
| C4 | C3 | C2 | H1 | 75.9° | 60.8° |
| C4 | C3 | C2 | H2 | 165.1° | 179.2° |
| C4 | C3 | O3 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | H9 | 52.5° | 62.3° |
| C3 | C4 | O4 | H12 | 61.5° | 60.3° |
| O3 | C3 | C2 | H3 | 120.0° | 120.1° |
| O3 | C3 | C2 | N | 165.6° | 179.1° |
| O3 | C3 | C2 | H1 | 45.1° | 59.2° |
| O3 | C3 | C2 | H2 | 73.9° | 60.8° |
| O3 | C3 | C4 | H11 | 66.6° | 57.7° |
| C5 | C7 | N | H7 | 120.3° | 120.0° |
| C5 | C7 | N | H8 | 120.4° | 120.0° |
| C5 | C7 | N | C2 | 31.5° | 61.7° |
| C5 | C7 | N | H5 | 90.4° | 62.3° |
| C5 | C7 | H7 | H8 | 118.9° | 120.0° |
| C7 | C5 | C4 | H11 | 52.1° | 62.3° |
| C7 | N | C2 | C3 | 29.7° | 61.7° |
| C7 | N | C2 | H5 | 121.9° | 124.1° |
| C7 | N | C2 | H1 | 90.8° | 58.2° |
| C7 | N | C2 | H2 | 150.2° | 178.3° |
| N | C7 | H7 | H8 | 118.9° | 120.0° |
| N | C7 | C5 | H9 | 70.3° | 60.7° |
| C3 | C2 | N | H1 | 120.5° | 119.9° |
| C3 | C2 | N | H2 | 120.5° | 120.0° |
| C3 | C2 | H1 | H2 | 118.5° | 120.0° |
| C2 | C3 | O3 | H4 | 58.8° | 60.0° |
| C3 | C2 | N | H5 | 92.2° | 62.4° |
| C2 | C3 | C4 | H11 | 54.2° | 62.3° |
| N | C2 | H1 | H2 | 118.5° | 120.0° |
| N | C2 | C3 | H3 | 74.4° | 60.8° |
| C2 | N | C7 | H7 | 151.9° | 58.3° |
| C2 | N | C7 | H8 | 88.8° | 178.2° |
| H1 | C2 | C3 | H3 | 165.1° | 179.3° |
| H1 | C2 | N | H5 | 147.3° | 177.7° |
| H2 | C2 | C3 | H3 | 46.1° | 59.3° |
| H2 | C2 | N | H5 | 28.3° | 57.6° |
| H3 | C3 | O3 | H4 | 60.5° | 60.1° |
| H3 | C3 | C4 | H11 | 173.1° | 177.8° |
| H5 | N | C7 | H7 | 29.9° | 177.6° |
| H5 | N | C7 | H8 | 149.2° | 57.7° |
| H7 | C7 | C5 | H9 | 50.0° | 179.3° |
| H8 | C7 | C5 | H9 | 169.3° | 59.3° |
| H9 | C5 | C4 | H11 | 170.7° | 177.8° |
| H11 | C4 | O4 | H12 | 59.3° | 59.8° |
