89A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CBF | sing | 1.53Å | 1.53Å | |
| CBB | CBC | sing | 1.51Å | 1.53Å | |
| CBB | NBJ | sing | 1.35Å | 1.25Å | |
| CBB | OBM | doub | 1.21Å | 1.19Å | |
| CBC | CBD | sing | 1.53Å | 1.53Å | |
| CBC | NBK | sing | 1.47Å | 1.46Å | |
| CBE | CBF | sing | 1.51Å | 1.52Å | |
| CBE | NBK | sing | 1.35Å | 1.45Å | |
| CBE | OBN | doub | 1.21Å | 1.18Å | |
| CBF | O3 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.54Å | 1.46Å | |
| C1 | O5 | sing | 1.45Å | 1.31Å | |
| C1 | O6 | sing | 1.44Å | 1.50Å | |
| C2 | N2 | sing | 1.46Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.62Å | |
| N2 | C7 | sing | 1.35Å | 1.45Å | |
| C3 | O3 | sing | 1.43Å | 1.31Å | |
| C3 | C4 | sing | 1.53Å | 1.62Å | |
| C4 | O4 | sing | 1.43Å | 1.35Å | |
| C4 | C5 | sing | 1.54Å | 1.55Å | |
| C5 | O5 | sing | 1.45Å | 1.25Å | |
| C5 | C6 | sing | 1.55Å | 1.50Å | |
| C6 | O6 | sing | 1.44Å | 1.42Å | |
| C7 | O7 | doub | 1.21Å | 1.18Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| CAD | HAD1 | sing | 1.09Å | 1.10Å | |
| CAD | HAD2 | sing | 1.09Å | 1.10Å | |
| CAD | HAD3 | sing | 1.09Å | 1.10Å | |
| CBF | HBF | sing | 1.09Å | 1.10Å | |
| CBC | HBC | sing | 1.09Å | 1.10Å | |
| NBJ | HBJ1 | sing | 0.97Å | 1.00Å | |
| NBJ | HBJ2 | sing | 0.97Å | 1.00Å | |
| CBD | HBD1 | sing | 1.09Å | 1.10Å | |
| CBD | HBD2 | sing | 1.09Å | 1.10Å | |
| CBD | HBD3 | sing | 1.09Å | 1.10Å | |
| NBK | HBK | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HB | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CBF | CBE | 108.0° | 109.5° |
| CAD | CBF | O3 | 110.5° | 109.5° |
| CBF | CAD | HAD1 | 109.5° | 109.4° |
| CBF | CAD | HAD2 | 109.5° | 109.4° |
| CBF | CAD | HAD3 | 109.4° | 109.4° |
| CAD | CBF | HBF | 108.8° | 109.5° |
| CBC | CBB | NBJ | 120.0° | 120.0° |
| CBC | CBB | OBM | 120.1° | 120.0° |
| CBB | CBC | CBD | 110.9° | 109.5° |
| CBB | CBC | NBK | 110.1° | 109.5° |
| CBB | CBC | HBC | 107.7° | 109.5° |
| NBJ | CBB | OBM | 119.9° | 120.0° |
| CBB | NBJ | HBJ1 | 120.0° | 120.0° |
| CBB | NBJ | HBJ2 | 120.0° | 120.0° |
| CBD | CBC | NBK | 111.6° | 109.5° |
| CBD | CBC | HBC | 107.7° | 109.5° |
| CBC | CBD | HBD1 | 109.5° | 109.4° |
| CBC | CBD | HBD2 | 109.5° | 109.5° |
| CBC | CBD | HBD3 | 109.4° | 109.5° |
| CBC | NBK | CBE | 123.3° | 120.0° |
| NBK | CBC | HBC | 108.6° | 109.5° |
| CBC | NBK | HBK | 118.4° | 120.0° |
| CBF | CBE | NBK | 119.6° | 119.9° |
| CBF | CBE | OBN | 118.7° | 120.0° |
| CBE | CBF | O3 | 110.0° | 109.4° |
| CBE | CBF | HBF | 108.9° | 109.5° |
| NBK | CBE | OBN | 121.7° | 120.0° |
| CBE | NBK | HBK | 118.4° | 120.0° |
| CBF | O3 | C3 | 112.1° | 114.0° |
| O3 | CBF | HBF | 110.6° | 109.5° |
| C2 | C1 | O5 | 113.3° | 107.5° |
| C2 | C1 | O6 | 107.8° | 108.2° |
| C1 | C2 | N2 | 111.2° | 109.6° |
| C1 | C2 | C3 | 110.4° | 108.9° |
| C2 | C1 | H1 | 110.4° | 111.4° |
| C1 | C2 | H2 | 110.0° | 109.5° |
| O5 | C1 | O6 | 102.5° | 105.9° |
| C1 | O5 | C5 | 112.5° | 102.8° |
| O5 | C1 | H1 | 112.7° | 111.4° |
| C1 | O6 | C6 | 103.7° | 107.0° |
| O6 | C1 | H1 | 109.7° | 112.2° |
| N2 | C2 | C3 | 107.3° | 109.6° |
| C2 | N2 | C7 | 122.6° | 120.0° |
| N2 | C2 | H2 | 109.9° | 109.6° |
| C2 | N2 | HA | 118.7° | 120.0° |
| C2 | C3 | O3 | 110.5° | 109.5° |
| C2 | C3 | C4 | 111.2° | 109.3° |
| C3 | C2 | H2 | 107.9° | 109.7° |
| C2 | C3 | H3 | 106.9° | 109.5° |
| N2 | C7 | O7 | 119.5° | 120.0° |
| N2 | C7 | C8 | 121.3° | 120.0° |
| C7 | N2 | HA | 118.7° | 120.0° |
| O3 | C3 | C4 | 110.2° | 109.5° |
| O3 | C3 | H3 | 111.0° | 109.5° |
| C3 | C4 | O4 | 109.1° | 109.6° |
| C3 | C4 | C5 | 111.4° | 108.5° |
| C4 | C3 | H3 | 106.9° | 109.6° |
| C3 | C4 | H4 | 107.7° | 109.6° |
| O4 | C4 | C5 | 108.8° | 109.6° |
| O4 | C4 | H4 | 111.3° | 109.7° |
| C4 | O4 | HB | 109.5° | 114.0° |
| C4 | C5 | O5 | 107.1° | 107.2° |
| C4 | C5 | C6 | 108.9° | 107.7° |
| C5 | C4 | H4 | 108.5° | 109.8° |
| C4 | C5 | H5 | 110.1° | 112.6° |
| O5 | C5 | C6 | 104.3° | 102.6° |
| O5 | C5 | H5 | 115.2° | 112.7° |
| C5 | C6 | O6 | 103.6° | 105.0° |
| C6 | C5 | H5 | 110.9° | 113.4° |
| C5 | C6 | H61C | 110.9° | 110.3° |
| C5 | C6 | H62C | 110.9° | 110.4° |
| O6 | C6 | H61C | 110.9° | 110.4° |
| O6 | C6 | H62C | 110.9° | 110.4° |
| O7 | C7 | C8 | 119.1° | 120.0° |
| C7 | C8 | H81C | 109.5° | 109.5° |
| C7 | C8 | H82C | 109.5° | 109.5° |
| C7 | C8 | H83C | 109.5° | 109.5° |
| HAD1 | CAD | HAD2 | 109.5° | 109.5° |
| HAD1 | CAD | HAD3 | 109.5° | 109.5° |
| HAD2 | CAD | HAD3 | 109.5° | 109.5° |
| HBJ1 | NBJ | HBJ2 | 120.0° | 120.0° |
| HBD1 | CBD | HBD2 | 109.5° | 109.5° |
| HBD1 | CBD | HBD3 | 109.5° | 109.4° |
| HBD2 | CBD | HBD3 | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 110.4° |
| H81C | C8 | H82C | 109.5° | 109.4° |
| H81C | C8 | H83C | 109.4° | 109.5° |
| H82C | C8 | H83C | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CBF | CBE | O3 | 120.7° | 119.9° |
| CAD | CBF | CBE | HBF | 118.0° | 120.0° |
| CAD | CBF | CBE | NBK | 135.6° | 65.0° |
| CAD | CBF | CBE | OBN | 44.0° | 115.0° |
| CAD | CBF | O3 | HBF | 120.5° | 120.0° |
| CAD | CBF | O3 | C3 | 149.3° | 151.3° |
| CBF | CAD | HAD1 | HAD2 | 120.0° | 119.9° |
| CBF | CAD | HAD1 | HAD3 | 120.0° | 120.0° |
| CBF | CAD | HAD2 | HAD3 | 120.0° | 120.0° |
| CBC | CBB | NBJ | OBM | 179.6° | 180.0° |
| CBB | CBC | CBD | NBK | 123.2° | 120.0° |
| CBB | CBC | CBD | HBC | 117.6° | 120.0° |
| CBB | CBC | NBK | HBC | 117.7° | 120.0° |
| CBB | CBC | NBK | CBE | 63.2° | 155.0° |
| CBC | CBB | NBJ | HBJ1 | 179.6° | 0.0° |
| CBC | CBB | NBJ | HBJ2 | 0.4° | 180.0° |
| CBB | CBC | CBD | HBD1 | 180.0° | 60.0° |
| CBB | CBC | CBD | HBD2 | 60.0° | 180.0° |
| CBB | CBC | CBD | HBD3 | 60.0° | 60.0° |
| CBB | CBC | NBK | HBK | 116.8° | 25.0° |
| NBJ | CBB | CBC | CBD | 42.3° | 60.0° |
| NBJ | CBB | CBC | NBK | 166.4° | 180.0° |
| NBJ | CBB | CBC | HBC | 75.4° | 60.0° |
| CBB | NBJ | HBJ1 | HBJ2 | 180.0° | 180.0° |
| OBM | CBB | CBC | CBD | 138.1° | 119.9° |
| OBM | CBB | CBC | NBK | 14.1° | 0.0° |
| OBM | CBB | CBC | HBC | 104.2° | 120.0° |
| OBM | CBB | NBJ | HBJ1 | 0.0° | 180.0° |
| OBM | CBB | NBJ | HBJ2 | 180.0° | 0.0° |
| CBD | CBC | NBK | HBC | 118.6° | 120.0° |
| CBD | CBC | NBK | CBE | 60.5° | 85.0° |
| CBC | CBD | HBD1 | HBD2 | 120.0° | 120.0° |
| CBC | CBD | HBD1 | HBD3 | 120.0° | 120.0° |
| CBC | CBD | HBD2 | HBD3 | 119.9° | 120.1° |
| CBD | CBC | NBK | HBK | 119.5° | 95.0° |
| CBC | NBK | CBE | CBF | 179.4° | 180.0° |
| CBC | NBK | CBE | HBK | 180.0° | 180.0° |
| CBC | NBK | CBE | OBN | 0.2° | 0.0° |
| NBK | CBC | CBD | HBD1 | 56.8° | 180.0° |
| NBK | CBC | CBD | HBD2 | 63.2° | 60.0° |
| NBK | CBC | CBD | HBD3 | 176.8° | 60.0° |
| CBF | CBE | NBK | OBN | 179.6° | 180.0° |
| CBE | CBF | O3 | HBF | 120.3° | 120.0° |
| CBE | CBF | O3 | C3 | 91.5° | 88.7° |
| CBE | CBF | CAD | HAD1 | 180.0° | 176.8° |
| CBE | CBF | CAD | HAD2 | 60.0° | 63.2° |
| CBE | CBF | CAD | HAD3 | 60.0° | 56.8° |
| CBF | CBE | NBK | HBK | 0.6° | 0.0° |
| NBK | CBE | CBF | O3 | 103.7° | 175.0° |
| NBK | CBE | CBF | HBF | 17.6° | 55.0° |
| CBE | NBK | CBC | HBC | 179.1° | 35.0° |
| OBN | CBE | CBF | O3 | 76.7° | 5.0° |
| OBN | CBE | CBF | HBF | 162.0° | 125.0° |
| OBN | CBE | NBK | HBK | 179.8° | 180.0° |
| CBF | O3 | C3 | C2 | 135.4° | 147.3° |
| CBF | O3 | C3 | C4 | 101.2° | 92.9° |
| O3 | CBF | CAD | HAD1 | 59.6° | 56.9° |
| O3 | CBF | CAD | HAD2 | 179.7° | 176.8° |
| O3 | CBF | CAD | HAD3 | 60.4° | 63.1° |
| CBF | O3 | C3 | H3 | 17.0° | 27.3° |
| C2 | C1 | O5 | O6 | 115.9° | 115.5° |
| C2 | C1 | O5 | H1 | 126.2° | 122.3° |
| C2 | C1 | O6 | H1 | 120.3° | 123.3° |
| C1 | C2 | N2 | C3 | 120.9° | 119.4° |
| C1 | C2 | N2 | H2 | 122.0° | 120.2° |
| C1 | C2 | C3 | H2 | 120.3° | 119.8° |
| C1 | C2 | N2 | C7 | 83.3° | 85.0° |
| C1 | C2 | C3 | O3 | 149.8° | 68.4° |
| C1 | C2 | C3 | C4 | 27.0° | 51.5° |
| C2 | C1 | O5 | C5 | 77.9° | 74.7° |
| C2 | C1 | O6 | C6 | 98.2° | 89.0° |
| C1 | C2 | N2 | HA | 96.7° | 95.0° |
| C1 | C2 | C3 | H3 | 89.3° | 171.6° |
| O5 | C1 | O6 | H1 | 120.0° | 121.7° |
| O5 | C1 | C2 | N2 | 103.2° | 55.9° |
| O5 | C1 | C2 | C3 | 15.8° | 63.9° |
| C1 | O5 | C5 | C4 | 78.4° | 75.1° |
| C1 | O5 | C5 | C6 | 37.0° | 38.2° |
| O5 | C1 | O6 | C6 | 21.5° | 26.1° |
| O5 | C1 | C2 | H2 | 134.8° | 176.2° |
| C1 | O5 | C5 | H5 | 158.7° | 160.5° |
| O6 | C1 | C2 | N2 | 144.1° | 169.8° |
| O6 | C1 | C2 | C3 | 96.9° | 50.0° |
| O6 | C1 | O5 | C5 | 38.0° | 40.8° |
| C1 | O6 | C6 | C5 | 2.0° | 1.7° |
| O6 | C1 | C2 | H2 | 22.2° | 69.9° |
| C1 | O6 | C6 | H61C | 121.1° | 120.5° |
| C1 | O6 | C6 | H62C | 117.0° | 117.2° |
| N2 | C2 | C3 | H2 | 118.4° | 120.3° |
| C2 | N2 | C7 | HA | 180.0° | 179.9° |
| N2 | C2 | C3 | O3 | 88.8° | 171.8° |
| N2 | C2 | C3 | C4 | 148.4° | 68.3° |
| C2 | N2 | C7 | O7 | 179.7° | 0.0° |
| C2 | N2 | C7 | C8 | 0.7° | 180.0° |
| N2 | C2 | C1 | H1 | 24.3° | 66.4° |
| N2 | C2 | C3 | H3 | 32.1° | 51.7° |
| C3 | C2 | N2 | C7 | 155.8° | 155.6° |
| C2 | C3 | O3 | C4 | 123.4° | 119.8° |
| C2 | C3 | O3 | H3 | 118.4° | 120.1° |
| C2 | C3 | C4 | H3 | 116.3° | 120.0° |
| C2 | C3 | C4 | O4 | 144.4° | 67.7° |
| C2 | C3 | C4 | C5 | 24.2° | 52.0° |
| C3 | C2 | C1 | H1 | 143.3° | 173.8° |
| C3 | C2 | N2 | HA | 24.2° | 24.4° |
| C2 | C3 | C4 | H4 | 94.6° | 171.9° |
| N2 | C7 | O7 | C8 | 179.6° | 180.0° |
| C7 | N2 | C2 | H2 | 38.7° | 35.3° |
| N2 | C7 | C8 | H81C | 179.6° | 60.0° |
| N2 | C7 | C8 | H82C | 59.5° | 180.0° |
| N2 | C7 | C8 | H83C | 60.4° | 60.0° |
| O3 | C3 | C4 | H3 | 120.7° | 120.1° |
| O3 | C3 | C4 | O4 | 92.6° | 172.4° |
| O3 | C3 | C4 | C5 | 147.2° | 67.9° |
| C3 | O3 | CBF | HBF | 28.8° | 31.3° |
| O3 | C3 | C2 | H2 | 29.5° | 51.5° |
| O3 | C3 | C4 | H4 | 28.4° | 52.0° |
| C3 | C4 | O4 | C5 | 121.8° | 119.1° |
| C3 | C4 | O4 | H4 | 118.7° | 120.4° |
| C3 | C4 | C5 | H4 | 118.3° | 119.8° |
| C3 | C4 | C5 | O5 | 22.5° | 64.7° |
| C3 | C4 | C5 | C6 | 89.8° | 45.0° |
| C4 | C3 | C2 | H2 | 93.2° | 171.4° |
| C3 | C4 | O4 | HB | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 148.5° | 170.7° |
| O4 | C4 | C5 | H4 | 121.3° | 120.5° |
| O4 | C4 | C5 | O5 | 97.9° | 55.0° |
| O4 | C4 | C5 | C6 | 149.9° | 164.7° |
| O4 | C4 | C3 | H3 | 28.1° | 52.3° |
| O4 | C4 | C5 | H5 | 28.1° | 69.5° |
| C4 | C5 | O5 | C6 | 115.3° | 113.3° |
| C4 | C5 | O5 | H5 | 122.9° | 124.4° |
| C4 | C5 | C6 | H5 | 121.3° | 125.3° |
| C4 | C5 | C6 | O6 | 94.9° | 90.1° |
| C5 | C4 | C3 | H3 | 92.1° | 172.0° |
| C5 | C4 | O4 | HB | 58.2° | 60.9° |
| C4 | C5 | C6 | H61C | 146.1° | 151.1° |
| C4 | C5 | C6 | H62C | 24.2° | 28.8° |
| O5 | C5 | C6 | H5 | 124.6° | 121.9° |
| O5 | C5 | C6 | O6 | 19.2° | 22.8° |
| C5 | O5 | C1 | H1 | 155.9° | 163.0° |
| O5 | C5 | C4 | H4 | 140.8° | 175.5° |
| O5 | C5 | C6 | H61C | 99.8° | 96.1° |
| O5 | C5 | C6 | H62C | 138.2° | 141.7° |
| C5 | C6 | O6 | H61C | 119.1° | 118.9° |
| C5 | C6 | O6 | H62C | 119.0° | 118.9° |
| C6 | C5 | C4 | H4 | 28.6° | 74.8° |
| C5 | C6 | H61C | H62C | 122.7° | 122.2° |
| C6 | O6 | C1 | H1 | 141.5° | 147.8° |
| O6 | C6 | C5 | H5 | 143.8° | 144.7° |
| O6 | C6 | H61C | H62C | 122.7° | 122.3° |
| O7 | C7 | N2 | HA | 0.3° | 180.0° |
| O7 | C7 | C8 | H81C | 0.0° | 120.0° |
| O7 | C7 | C8 | H82C | 120.0° | 0.0° |
| O7 | C7 | C8 | H83C | 120.0° | 120.0° |
| C8 | C7 | N2 | HA | 179.3° | 0.0° |
| C7 | C8 | H81C | H82C | 120.0° | 120.0° |
| C7 | C8 | H81C | H83C | 120.0° | 120.1° |
| C7 | C8 | H82C | H83C | 120.0° | 120.0° |
| HAD1 | CAD | HAD2 | HAD3 | 120.0° | 120.1° |
| HAD1 | CAD | CBF | HBF | 62.0° | 63.2° |
| HAD2 | CAD | CBF | HBF | 58.1° | 56.8° |
| HAD3 | CAD | CBF | HBF | 178.0° | 176.8° |
| HBC | CBC | CBD | HBD1 | 62.4° | 60.0° |
| HBC | CBC | CBD | HBD2 | 177.6° | 60.0° |
| HBC | CBC | CBD | HBD3 | 57.6° | 180.0° |
| HBC | CBC | NBK | HBK | 0.9° | 145.0° |
| HBD1 | CBD | HBD2 | HBD3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H2 | 97.7° | 53.8° |
| H2 | C2 | N2 | HA | 141.3° | 144.8° |
| H2 | C2 | C3 | H3 | 150.5° | 68.6° |
| H3 | C3 | C4 | H4 | 149.1° | 68.1° |
| H4 | C4 | O4 | HB | 61.3° | 59.6° |
| H4 | C4 | C5 | H5 | 93.2° | 51.0° |
| H5 | C5 | C6 | H61C | 24.8° | 25.8° |
| H5 | C5 | C6 | H62C | 97.1° | 96.5° |
| H81C | C8 | H82C | H83C | 119.9° | 120.0° |
