MIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | N1 | sing | 1.32Å | 1.35Å | |
| C7 | C1 | sing | 1.51Å | 1.42Å | |
| N1 | C8 | sing | 1.37Å | 1.33Å | |
| C8 | N2 | doub | 1.30Å | 1.33Å | |
| C8 | S1 | sing | 1.77Å | 1.67Å | |
| S1 | C1 | sing | 1.82Å | 1.82Å | |
| C1 | O5 | sing | 1.42Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| O4 | HA | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| O2 | HC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C7 | N1 | 119.3° | 122.9° |
| O7 | C7 | C1 | 123.6° | 123.0° |
| N1 | C7 | C1 | 116.9° | 114.1° |
| C7 | N1 | C8 | 114.2° | 120.2° |
| C7 | N1 | H1 | 122.9° | 119.9° |
| C7 | C1 | S1 | 102.8° | 103.9° |
| C7 | C1 | O5 | 111.1° | 111.0° |
| C7 | C1 | C2 | 112.9° | 110.7° |
| N1 | C8 | N2 | 123.9° | 126.3° |
| N1 | C8 | S1 | 112.6° | 107.4° |
| C8 | N1 | H1 | 122.9° | 119.9° |
| N2 | C8 | S1 | 123.5° | 126.3° |
| C8 | N2 | H21 | 112.0° | 120.0° |
| C8 | S1 | C1 | 93.3° | 94.3° |
| S1 | C1 | O5 | 107.2° | 110.1° |
| S1 | C1 | C2 | 111.4° | 110.0° |
| O5 | C1 | C2 | 111.1° | 110.9° |
| C1 | O5 | C5 | 116.0° | 114.2° |
| C1 | C2 | C3 | 112.8° | 109.2° |
| C1 | C2 | O2 | 109.3° | 109.5° |
| C1 | C2 | H2 | 107.4° | 109.5° |
| O5 | C5 | C6 | 109.0° | 109.5° |
| O5 | C5 | C4 | 109.1° | 109.4° |
| O5 | C5 | H5 | 109.5° | 109.6° |
| C6 | C5 | C4 | 112.4° | 109.5° |
| C5 | C6 | O6 | 107.4° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C5 | C6 | H61C | 110.0° | 109.5° |
| C5 | C6 | H62C | 110.0° | 109.5° |
| C5 | C4 | O4 | 110.4° | 109.5° |
| C5 | C4 | C3 | 110.7° | 109.3° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| C5 | C4 | H4 | 108.4° | 109.5° |
| O6 | C6 | H61C | 110.0° | 109.5° |
| O6 | C6 | H62C | 110.0° | 109.4° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| O4 | C4 | C3 | 108.9° | 109.5° |
| O4 | C4 | H4 | 109.8° | 109.5° |
| C4 | O4 | HA | 109.5° | 114.0° |
| C4 | C3 | O3 | 107.9° | 109.6° |
| C4 | C3 | C2 | 111.3° | 109.0° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| C4 | C3 | H3 | 109.3° | 109.6° |
| O3 | C3 | C2 | 108.5° | 109.6° |
| O3 | C3 | H3 | 110.7° | 109.6° |
| C3 | O3 | HB | 109.5° | 114.0° |
| C3 | C2 | O2 | 111.2° | 109.5° |
| C3 | C2 | H2 | 107.4° | 109.5° |
| C2 | C3 | H3 | 109.2° | 109.5° |
| O2 | C2 | H2 | 108.7° | 109.6° |
| C2 | O2 | HC | 109.5° | 114.0° |
| H61C | C6 | H62C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C7 | N1 | C1 | 176.2° | 180.0° |
| O7 | C7 | N1 | C8 | 179.3° | 179.9° |
| O7 | C7 | C1 | S1 | 179.0° | 180.0° |
| O7 | C7 | C1 | O5 | 66.7° | 61.7° |
| O7 | C7 | C1 | C2 | 58.9° | 61.9° |
| O7 | C7 | N1 | H1 | 0.7° | 0.0° |
| C7 | N1 | C8 | H1 | 180.0° | 180.0° |
| C7 | N1 | C8 | N2 | 179.1° | 180.0° |
| C7 | N1 | C8 | S1 | 1.3° | 0.0° |
| N1 | C7 | C1 | S1 | 5.0° | 0.0° |
| N1 | C7 | C1 | O5 | 109.3° | 118.3° |
| N1 | C7 | C1 | C2 | 125.1° | 118.0° |
| C1 | C7 | N1 | C8 | 4.5° | 0.0° |
| C7 | C1 | S1 | C8 | 3.4° | 0.0° |
| C7 | C1 | S1 | O5 | 117.2° | 118.9° |
| C7 | C1 | S1 | C2 | 121.1° | 118.6° |
| C7 | C1 | O5 | C2 | 126.6° | 123.5° |
| C7 | C1 | O5 | C5 | 71.5° | 64.0° |
| C7 | C1 | C2 | C3 | 78.2° | 67.6° |
| C7 | C1 | C2 | O2 | 46.0° | 52.3° |
| C1 | C7 | N1 | H1 | 175.5° | 180.0° |
| C7 | C1 | C2 | H2 | 163.6° | 172.5° |
| N1 | C8 | N2 | S1 | 179.6° | 180.0° |
| N1 | C8 | S1 | C1 | 1.4° | 0.0° |
| N1 | C8 | N2 | H21 | 179.6° | 179.9° |
| N2 | C8 | S1 | C1 | 178.2° | 180.0° |
| N2 | C8 | N1 | H1 | 0.9° | 0.0° |
| C8 | S1 | C1 | O5 | 113.7° | 119.0° |
| C8 | S1 | C1 | C2 | 124.6° | 118.6° |
| S1 | C8 | N1 | H1 | 178.7° | 180.0° |
| S1 | C8 | N2 | H21 | 0.0° | 0.0° |
| S1 | C1 | O5 | C2 | 121.9° | 121.9° |
| S1 | C1 | O5 | C5 | 177.0° | 178.5° |
| S1 | C1 | C2 | C3 | 166.7° | 178.1° |
| S1 | C1 | C2 | O2 | 69.1° | 62.0° |
| S1 | C1 | C2 | H2 | 48.6° | 58.2° |
| C1 | O5 | C5 | C6 | 176.8° | 179.9° |
| C1 | O5 | C5 | C4 | 60.1° | 60.1° |
| O5 | C1 | C2 | C3 | 47.3° | 56.1° |
| O5 | C1 | C2 | O2 | 171.5° | 176.0° |
| O5 | C1 | C2 | H2 | 70.8° | 63.8° |
| C1 | O5 | C5 | H5 | 58.3° | 59.9° |
| C2 | C1 | O5 | C5 | 55.1° | 59.5° |
| C1 | C2 | C3 | C4 | 47.9° | 56.0° |
| C1 | C2 | C3 | O3 | 166.5° | 175.9° |
| C1 | C2 | C3 | O2 | 123.2° | 119.9° |
| C1 | C2 | C3 | H2 | 118.1° | 119.9° |
| C1 | C2 | O2 | H2 | 116.9° | 120.2° |
| C1 | C2 | C3 | H3 | 72.8° | 63.9° |
| C1 | C2 | O2 | HC | 180.0° | 179.9° |
| O5 | C5 | C6 | C4 | 121.1° | 119.9° |
| O5 | C5 | C6 | H5 | 119.2° | 120.1° |
| O5 | C5 | C4 | H5 | 119.1° | 120.0° |
| O5 | C5 | C6 | O6 | 67.1° | 65.1° |
| O5 | C5 | C4 | O4 | 178.1° | 178.1° |
| O5 | C5 | C4 | C3 | 57.3° | 58.1° |
| O5 | C5 | C6 | H61C | 52.6° | 174.8° |
| O5 | C5 | C6 | H62C | 173.2° | 54.9° |
| O5 | C5 | C4 | H4 | 61.6° | 61.8° |
| C6 | C5 | C4 | H5 | 119.9° | 120.0° |
| C5 | C6 | O6 | H61C | 119.7° | 120.1° |
| C5 | C6 | O6 | H62C | 119.7° | 120.0° |
| C6 | C5 | C4 | O4 | 60.9° | 62.0° |
| C6 | C5 | C4 | C3 | 178.3° | 178.0° |
| C5 | C6 | H61C | H62C | 120.9° | 120.0° |
| C6 | C5 | C4 | H4 | 59.4° | 58.1° |
| C5 | C6 | O6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | O6 | 54.0° | 175.0° |
| C5 | C4 | O4 | C3 | 121.8° | 119.9° |
| C5 | C4 | O4 | H4 | 119.5° | 120.1° |
| C5 | C4 | C3 | H4 | 118.9° | 119.9° |
| C5 | C4 | C3 | O3 | 171.7° | 177.3° |
| C5 | C4 | C3 | C2 | 52.8° | 57.4° |
| C4 | C5 | C6 | H61C | 173.7° | 54.9° |
| C4 | C5 | C6 | H62C | 65.7° | 65.0° |
| C5 | C4 | O4 | HA | 180.0° | 60.2° |
| C5 | C4 | C3 | H3 | 67.9° | 62.4° |
| O6 | C6 | C5 | H5 | 173.8° | 55.0° |
| O6 | C6 | H61C | H62C | 120.9° | 119.9° |
| O4 | C4 | C3 | H4 | 119.5° | 120.1° |
| O4 | C4 | C3 | O3 | 66.7° | 62.7° |
| O4 | C4 | C3 | C2 | 174.4° | 177.4° |
| O4 | C4 | C5 | H5 | 58.9° | 58.0° |
| O4 | C4 | C3 | H3 | 53.7° | 57.6° |
| C4 | C3 | O3 | C2 | 120.7° | 119.5° |
| C4 | C3 | O3 | H3 | 119.6° | 120.3° |
| C4 | C3 | C2 | H3 | 120.7° | 119.9° |
| C4 | C3 | C2 | O2 | 171.1° | 175.9° |
| C4 | C3 | C2 | H2 | 70.2° | 64.0° |
| C3 | C4 | C5 | H5 | 61.8° | 62.0° |
| C3 | C4 | O4 | HA | 58.2° | 179.9° |
| C4 | C3 | O3 | HB | 180.0° | 60.6° |
| O3 | C3 | C2 | H3 | 120.7° | 120.2° |
| O3 | C3 | C2 | O2 | 70.3° | 64.2° |
| O3 | C3 | C2 | H2 | 48.4° | 55.9° |
| O3 | C3 | C4 | H4 | 52.8° | 57.3° |
| C3 | C2 | O2 | H2 | 118.0° | 120.1° |
| C2 | C3 | C4 | H4 | 66.1° | 62.5° |
| C2 | C3 | O3 | HB | 59.3° | 179.9° |
| C3 | C2 | O2 | HC | 54.9° | 60.1° |
| O2 | C2 | C3 | H3 | 50.4° | 56.0° |
| H2 | C2 | C3 | H3 | 169.1° | 176.2° |
| H2 | C2 | O2 | HC | 63.1° | 59.9° |
| H5 | C5 | C6 | H61C | 66.6° | 65.1° |
| H5 | C5 | C6 | H62C | 54.1° | 175.0° |
| H5 | C5 | C4 | H4 | 179.3° | 178.1° |
| H61C | C6 | O6 | H6 | 60.3° | 59.9° |
| H62C | C6 | O6 | H6 | 60.3° | 60.0° |
| H4 | C4 | O4 | HA | 60.5° | 59.9° |
| H4 | C4 | C3 | H3 | 173.2° | 177.6° |
| H3 | C3 | O3 | HB | 60.5° | 59.7° |
