SHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N2 | sing | 1.21Å | 1.43Å | Aromatic |
| O1 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.34Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | sing | 1.42Å | 1.46Å | Aromatic |
| C4 | C41 | sing | 1.51Å | 1.50Å | |
| C3 | O31 | sing | 1.36Å | 1.27Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å | |
| C41 | C42 | sing | 1.53Å | 1.55Å | |
| C41 | H411 | sing | 1.09Å | 1.12Å | |
| C41 | H412 | sing | 1.09Å | 1.12Å | |
| C42 | N1 | sing | 1.47Å | 1.51Å | |
| C42 | C43 | sing | 1.51Å | 1.56Å | |
| C42 | HC42 | sing | 1.09Å | 1.12Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C43 | O41 | doub | 1.21Å | 1.27Å | |
| C43 | O42 | sing | 1.34Å | 1.27Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | O1 | C5 | 107.8° | 111.7° |
| O1 | N2 | C3 | 105.9° | 111.5° |
| O1 | C5 | C4 | 111.5° | 106.6° |
| O1 | C5 | HC5 | 124.8° | 126.7° |
| N2 | C3 | C4 | 109.9° | 106.3° |
| N2 | C3 | O31 | 122.3° | 126.9° |
| C4 | C5 | HC5 | 123.7° | 126.7° |
| C5 | C4 | C3 | 104.4° | 103.9° |
| C5 | C4 | C41 | 131.1° | 128.0° |
| C3 | C4 | C41 | 124.6° | 128.0° |
| C4 | C3 | O31 | 127.8° | 126.9° |
| C4 | C41 | C42 | 114.8° | 109.5° |
| C4 | C41 | H411 | 110.2° | 109.5° |
| C4 | C41 | H412 | 110.2° | 109.5° |
| C3 | O31 | H31 | 122.3° | 106.8° |
| C42 | C41 | H411 | 110.3° | 109.5° |
| C42 | C41 | H412 | 110.3° | 109.5° |
| C41 | C42 | N1 | 110.6° | 109.4° |
| C41 | C42 | C43 | 107.0° | 109.5° |
| C41 | C42 | HC42 | 111.7° | 109.5° |
| H411 | C41 | H412 | 100.0° | 109.4° |
| N1 | C42 | C43 | 113.2° | 109.5° |
| N1 | C42 | HC42 | 105.4° | 109.4° |
| C42 | N1 | HN11 | 110.6° | 106.7° |
| C42 | N1 | HN12 | 111.8° | 106.7° |
| C43 | C42 | HC42 | 109.0° | 109.5° |
| C42 | C43 | O41 | 115.4° | 120.0° |
| C42 | C43 | O42 | 118.9° | 120.0° |
| HN11 | N1 | HN12 | 111.8° | 106.7° |
| O41 | C43 | O42 | 125.7° | 120.0° |
| C43 | O42 | HO42 | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | O1 | C5 | C4 | 5.9° | 0.0° |
| N2 | O1 | C5 | HC5 | 174.1° | 180.0° |
| O1 | N2 | C3 | C4 | 3.7° | 0.5° |
| O1 | N2 | C3 | O31 | 176.2° | 180.0° |
| C5 | O1 | N2 | C3 | 1.0° | 0.3° |
| O1 | C5 | C4 | HC5 | 179.9° | 179.9° |
| O1 | C5 | C4 | C3 | 7.8° | 0.3° |
| O1 | C5 | C4 | C41 | 172.2° | 180.0° |
| N2 | C3 | C4 | C5 | 7.2° | 0.5° |
| N2 | C3 | C4 | O31 | 180.0° | 179.5° |
| N2 | C3 | C4 | C41 | 172.9° | 179.9° |
| N2 | C3 | O31 | H31 | 179.9° | 90.0° |
| C5 | C4 | C3 | C41 | 180.0° | 179.7° |
| C5 | C4 | C3 | O31 | 172.8° | 180.0° |
| C5 | C4 | C41 | C42 | 90.0° | 90.1° |
| C5 | C4 | C41 | H411 | 144.7° | 30.0° |
| C5 | C4 | C41 | H412 | 35.3° | 149.9° |
| HC5 | C5 | C4 | C3 | 172.1° | 179.8° |
| HC5 | C5 | C4 | C41 | 7.9° | 0.1° |
| C4 | C3 | O31 | H31 | 0.0° | 90.6° |
| C3 | C4 | C41 | C42 | 90.0° | 90.3° |
| C3 | C4 | C41 | H411 | 35.3° | 149.6° |
| C3 | C4 | C41 | H412 | 144.7° | 29.7° |
| C41 | C4 | C3 | O31 | 7.2° | 0.4° |
| C4 | C41 | C42 | H411 | 125.3° | 120.1° |
| C4 | C41 | C42 | H412 | 125.2° | 120.0° |
| C4 | C41 | H411 | H412 | 116.0° | 119.9° |
| C4 | C41 | C42 | N1 | 58.4° | 60.0° |
| C4 | C41 | C42 | C43 | 177.9° | NaN° |
| C4 | C41 | C42 | HC42 | 58.6° | 59.9° |
| C42 | C41 | H411 | H412 | 116.2° | 120.0° |
| C41 | C42 | N1 | C43 | 120.1° | 120.0° |
| C41 | C42 | N1 | HC42 | 120.8° | 119.9° |
| C41 | C42 | C43 | HC42 | 121.0° | 120.0° |
| C41 | C42 | N1 | HN11 | 180.0° | 60.0° |
| C41 | C42 | N1 | HN12 | 54.7° | 53.7° |
| C41 | C42 | C43 | O41 | 132.1° | 90.1° |
| C41 | C42 | C43 | O42 | 48.7° | 90.0° |
| H411 | C41 | C42 | N1 | 176.4° | 60.1° |
| H411 | C41 | C42 | C43 | 52.6° | 59.9° |
| H411 | C41 | C42 | HC42 | 66.6° | 180.0° |
| H412 | C41 | C42 | N1 | 66.8° | 180.0° |
| H412 | C41 | C42 | C43 | 56.9° | 60.0° |
| H412 | C41 | C42 | HC42 | 176.1° | 60.1° |
| N1 | C42 | C43 | HC42 | 117.0° | 120.0° |
| C42 | N1 | HN11 | HN12 | 125.3° | 113.8° |
| N1 | C42 | C43 | O41 | 10.0° | 29.9° |
| N1 | C42 | C43 | O42 | 170.8° | 150.0° |
| C43 | C42 | N1 | HN11 | 59.9° | 60.0° |
| C43 | C42 | N1 | HN12 | 174.8° | 173.8° |
| C42 | C43 | O41 | O42 | 179.2° | 179.9° |
| C42 | C43 | O42 | HO42 | 180.0° | 179.9° |
| HC42 | C42 | N1 | HN11 | 59.2° | 180.0° |
| HC42 | C42 | N1 | HN12 | 66.1° | 66.2° |
| HC42 | C42 | C43 | O41 | 107.0° | 149.9° |
| HC42 | C42 | C43 | O42 | 72.2° | 30.0° |
| O41 | C43 | O42 | HO42 | 0.9° | 0.0° |
