IMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O11 | doub | 1.21Å | 1.23Å | |
| C11 | O12 | sing | 1.34Å | 1.22Å | |
| C11 | C10 | sing | 1.51Å | 1.55Å | |
| O12 | HO2 | sing | 0.97Å | 0.95Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C7 | C2 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C2 | S1 | sing | 1.84Å | 1.80Å | |
| C2 | C4 | sing | 1.54Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| S1 | C6 | sing | 1.85Å | 1.81Å | |
| C6 | C5 | sing | 1.54Å | 1.55Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C5 | N1 | sing | 1.47Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.58Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| N1 | C3 | sing | 1.37Å | 1.30Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C3 | N3 | doub | 1.30Å | 1.30Å | |
| C3 | N2 | sing | 1.37Å | 1.31Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C11 | O12 | 123.7° | 120.0° |
| O11 | C11 | C10 | 119.2° | 120.0° |
| O12 | C11 | C10 | 117.1° | 120.1° |
| C11 | O12 | HO2 | 123.7° | 120.1° |
| C11 | C10 | C9 | 114.5° | 109.6° |
| C11 | C10 | H101 | 110.4° | 109.5° |
| C11 | C10 | H102 | 110.4° | 109.5° |
| C9 | C10 | H101 | 110.4° | 109.4° |
| C9 | C10 | H102 | 110.4° | 109.5° |
| C10 | C9 | C8 | 111.2° | 109.6° |
| C10 | C9 | H91 | 111.5° | 109.4° |
| C10 | C9 | H92 | 111.6° | 109.5° |
| H101 | C10 | H102 | 99.9° | 109.4° |
| C8 | C9 | H91 | 111.6° | 109.5° |
| C8 | C9 | H92 | 111.5° | 109.5° |
| C9 | C8 | C7 | 109.4° | 109.5° |
| C9 | C8 | H81 | 112.3° | 109.5° |
| C9 | C8 | H82 | 112.3° | 109.4° |
| H91 | C9 | H92 | 98.9° | 109.4° |
| C7 | C8 | H81 | 112.2° | 109.5° |
| C7 | C8 | H82 | 112.2° | 109.5° |
| C8 | C7 | C2 | 109.0° | 109.5° |
| C8 | C7 | H71 | 112.4° | 109.5° |
| C8 | C7 | H72 | 112.4° | 109.5° |
| H81 | C8 | H82 | 98.1° | 109.5° |
| C2 | C7 | H71 | 112.4° | 109.4° |
| C2 | C7 | H72 | 112.3° | 109.5° |
| C7 | C2 | S1 | 117.7° | 111.0° |
| C7 | C2 | C4 | 111.9° | 111.1° |
| C7 | C2 | H2 | 101.9° | 110.9° |
| H71 | C7 | H72 | 98.1° | 109.4° |
| S1 | C2 | C4 | 110.4° | 101.4° |
| S1 | C2 | H2 | 103.6° | 111.0° |
| C2 | S1 | C6 | 89.6° | 97.3° |
| C4 | C2 | H2 | 110.7° | 111.0° |
| C2 | C4 | C5 | 107.6° | 113.7° |
| C2 | C4 | N2 | 109.9° | 109.0° |
| C2 | C4 | H4 | 108.1° | 109.3° |
| S1 | C6 | C5 | 111.5° | 101.4° |
| S1 | C6 | H61 | 111.5° | 111.0° |
| S1 | C6 | H62 | 111.4° | 111.1° |
| C5 | C6 | H61 | 111.5° | 111.0° |
| C5 | C6 | H62 | 111.5° | 111.1° |
| C6 | C5 | N1 | 108.1° | 109.2° |
| C6 | C5 | C4 | 108.5° | 113.7° |
| C6 | C5 | H5 | 108.6° | 110.0° |
| H61 | C6 | H62 | 98.9° | 110.8° |
| N1 | C5 | C4 | 101.2° | 104.8° |
| N1 | C5 | H5 | 115.1° | 109.9° |
| C5 | N1 | C3 | 111.9° | 108.9° |
| C5 | N1 | HN1 | 111.3° | 125.5° |
| C4 | C5 | H5 | 114.8° | 109.2° |
| C5 | C4 | N2 | 101.5° | 104.7° |
| C5 | C4 | H4 | 115.8° | 110.1° |
| C3 | N1 | HN1 | 111.4° | 125.6° |
| N1 | C3 | N3 | 122.4° | 123.6° |
| N1 | C3 | N2 | 113.0° | 112.8° |
| N3 | C3 | N2 | 124.6° | 123.6° |
| C3 | N3 | HN3 | 101.5° | 120.0° |
| C3 | N2 | C4 | 112.0° | 108.9° |
| C3 | N2 | HN2 | 111.3° | 125.5° |
| C4 | N2 | HN2 | 111.2° | 125.6° |
| N2 | C4 | H4 | 113.7° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C11 | O12 | C10 | 178.8° | 179.9° |
| O11 | C11 | O12 | HO2 | 179.9° | 0.1° |
| O11 | C11 | C10 | C9 | 145.9° | 0.1° |
| O11 | C11 | C10 | H101 | 88.8° | 120.0° |
| O11 | C11 | C10 | H102 | 20.6° | 120.1° |
| O12 | C11 | C10 | C9 | 35.3° | 180.0° |
| O12 | C11 | C10 | H101 | 90.0° | 60.0° |
| O12 | C11 | C10 | H102 | 160.5° | 59.9° |
| C10 | C11 | O12 | HO2 | 1.3° | 180.0° |
| C11 | C10 | C9 | H101 | 125.3° | 120.0° |
| C11 | C10 | C9 | H102 | 125.3° | 120.2° |
| C11 | C10 | H101 | H102 | 116.2° | 120.0° |
| C11 | C10 | C9 | C8 | 66.5° | 180.0° |
| C11 | C10 | C9 | H91 | 58.7° | 60.0° |
| C11 | C10 | C9 | H92 | 168.3° | 59.9° |
| C9 | C10 | H101 | H102 | 116.2° | 119.9° |
| C10 | C9 | C8 | H91 | 125.2° | 120.0° |
| C10 | C9 | C8 | H92 | 125.2° | 120.1° |
| C10 | C9 | H91 | H92 | 117.5° | 119.9° |
| C10 | C9 | C8 | C7 | 165.9° | 180.0° |
| C10 | C9 | C8 | H81 | 40.6° | 60.0° |
| C10 | C9 | C8 | H82 | 68.8° | 60.0° |
| H101 | C10 | C9 | C8 | 168.2° | 59.9° |
| H101 | C10 | C9 | H91 | 66.5° | 180.0° |
| H101 | C10 | C9 | H92 | 43.0° | 60.1° |
| H102 | C10 | C9 | C8 | 58.7° | 59.9° |
| H102 | C10 | C9 | H91 | 176.0° | 60.2° |
| H102 | C10 | C9 | H92 | 66.5° | 180.0° |
| C8 | C9 | H91 | H92 | 117.4° | 120.0° |
| C9 | C8 | C7 | H81 | 125.3° | 120.0° |
| C9 | C8 | C7 | H82 | 125.3° | 120.0° |
| C9 | C8 | H81 | H82 | 118.2° | 119.9° |
| C9 | C8 | C7 | C2 | 172.3° | 179.9° |
| C9 | C8 | C7 | H71 | 62.5° | 60.0° |
| C9 | C8 | C7 | H72 | 47.1° | 60.0° |
| H91 | C9 | C8 | C7 | 68.9° | 60.0° |
| H91 | C9 | C8 | H81 | 165.9° | 180.0° |
| H91 | C9 | C8 | H82 | 56.4° | 60.0° |
| H92 | C9 | C8 | C7 | 40.6° | 59.9° |
| H92 | C9 | C8 | H81 | 84.6° | 60.1° |
| H92 | C9 | C8 | H82 | 165.9° | 180.0° |
| C7 | C8 | H81 | H82 | 118.1° | 120.0° |
| C8 | C7 | C2 | H71 | 125.3° | 120.0° |
| C8 | C7 | C2 | H72 | 125.2° | 120.1° |
| C8 | C7 | H71 | H72 | 118.3° | 120.0° |
| C8 | C7 | C2 | S1 | 79.6° | 64.7° |
| C8 | C7 | C2 | C4 | 151.0° | 176.7° |
| C8 | C7 | C2 | H2 | 32.8° | 59.3° |
| H81 | C8 | C7 | C2 | 47.0° | 60.0° |
| H81 | C8 | C7 | H71 | 172.2° | 179.9° |
| H81 | C8 | C7 | H72 | 78.2° | 60.1° |
| H82 | C8 | C7 | C2 | 62.4° | 60.0° |
| H82 | C8 | C7 | H71 | 62.8° | 60.0° |
| H82 | C8 | C7 | H72 | 172.4° | 179.9° |
| C2 | C7 | H71 | H72 | 118.3° | 120.0° |
| C7 | C2 | S1 | C4 | 130.0° | 118.1° |
| C7 | C2 | S1 | H2 | 111.5° | 123.9° |
| C7 | C2 | C4 | H2 | 112.8° | 123.9° |
| C7 | C2 | S1 | C6 | 163.7° | 149.8° |
| C7 | C2 | C4 | C5 | 162.2° | 140.3° |
| C7 | C2 | C4 | N2 | 52.5° | 23.9° |
| C7 | C2 | C4 | H4 | 72.2° | 96.3° |
| H71 | C7 | C2 | S1 | 155.1° | 175.3° |
| H71 | C7 | C2 | C4 | 25.8° | 63.3° |
| H71 | C7 | C2 | H2 | 92.4° | 60.7° |
| H72 | C7 | C2 | S1 | 45.6° | 55.4° |
| H72 | C7 | C2 | C4 | 83.7° | 56.7° |
| H72 | C7 | C2 | H2 | 158.1° | 179.4° |
| S1 | C2 | C4 | H2 | 114.1° | 118.0° |
| C2 | S1 | C6 | C5 | 29.0° | 31.8° |
| C2 | S1 | C6 | H61 | 154.3° | 149.9° |
| C2 | S1 | C6 | H62 | 96.3° | 86.3° |
| S1 | C2 | C4 | C5 | 29.1° | 22.2° |
| S1 | C2 | C4 | N2 | 80.6° | 94.2° |
| S1 | C2 | C4 | H4 | 154.7° | 145.6° |
| C4 | C2 | S1 | C6 | 33.6° | 31.7° |
| C2 | C4 | C5 | C6 | 7.6° | 0.1° |
| C2 | C4 | C5 | N1 | 121.3° | 119.0° |
| C2 | C4 | C5 | N2 | 115.4° | 118.9° |
| C2 | C4 | C5 | H4 | 121.0° | 123.0° |
| C2 | C4 | C5 | H5 | 114.1° | 123.3° |
| C2 | C4 | N2 | C3 | 119.3° | 122.1° |
| C2 | C4 | N2 | H4 | 121.3° | 119.8° |
| C2 | C4 | N2 | HN2 | 115.5° | 58.0° |
| H2 | C2 | S1 | C6 | 84.9° | 86.3° |
| H2 | C2 | C4 | C5 | 85.0° | 95.8° |
| H2 | C2 | C4 | N2 | 165.3° | 147.8° |
| H2 | C2 | C4 | H4 | 40.7° | 27.6° |
| S1 | C6 | C5 | H61 | 125.3° | 118.0° |
| S1 | C6 | C5 | H62 | 125.3° | 118.1° |
| S1 | C6 | H61 | H62 | 117.3° | 123.9° |
| S1 | C6 | C5 | N1 | 92.5° | 94.2° |
| S1 | C6 | C5 | C4 | 16.6° | 22.4° |
| S1 | C6 | C5 | H5 | 142.0° | 145.1° |
| C5 | C6 | H61 | H62 | 117.4° | 124.0° |
| C6 | C5 | N1 | C4 | 113.9° | 122.1° |
| C6 | C5 | N1 | H5 | 121.6° | 120.7° |
| C6 | C5 | C4 | H5 | 121.7° | 123.2° |
| C6 | C5 | N1 | C3 | 109.0° | 122.1° |
| C6 | C5 | N1 | HN1 | 125.7° | 57.9° |
| C6 | C5 | C4 | N2 | 107.8° | 119.0° |
| C6 | C5 | C4 | H4 | 128.6° | 122.9° |
| H61 | C6 | C5 | N1 | 32.8° | 23.9° |
| H61 | C6 | C5 | C4 | 141.9° | 140.4° |
| H61 | C6 | C5 | H5 | 92.7° | 96.8° |
| H62 | C6 | C5 | N1 | 142.3° | 147.7° |
| H62 | C6 | C5 | C4 | 108.7° | 95.7° |
| H62 | C6 | C5 | H5 | 16.7° | 27.1° |
| N1 | C5 | C4 | H5 | 124.7° | 117.7° |
| C5 | N1 | C3 | HN1 | 125.3° | 180.0° |
| C5 | N1 | C3 | N3 | 178.2° | 180.0° |
| C5 | N1 | C3 | N2 | 1.7° | 0.1° |
| N1 | C5 | C4 | N2 | 5.8° | 0.1° |
| N1 | C5 | C4 | H4 | 117.7° | 118.0° |
| C4 | C5 | N1 | C3 | 5.0° | 0.0° |
| C4 | C5 | N1 | HN1 | 120.4° | 180.0° |
| C5 | C4 | N2 | C3 | 5.6° | 0.1° |
| C5 | C4 | N2 | H4 | 125.0° | 118.2° |
| C5 | C4 | N2 | HN2 | 130.8° | 180.0° |
| H5 | C5 | N1 | C3 | 129.4° | 117.2° |
| H5 | C5 | N1 | HN1 | 4.1° | 62.8° |
| H5 | C5 | C4 | N2 | 130.5° | 117.8° |
| H5 | C5 | C4 | H4 | 6.9° | 0.3° |
| N1 | C3 | N3 | N2 | 179.9° | 179.9° |
| N1 | C3 | N3 | HN3 | 92.9° | 0.0° |
| N1 | C3 | N2 | C4 | 2.8° | 0.1° |
| N1 | C3 | N2 | HN2 | 128.0° | 180.0° |
| HN1 | N1 | C3 | N3 | 56.6° | 0.0° |
| HN1 | N1 | C3 | N2 | 123.5° | 179.9° |
| N3 | C3 | N2 | C4 | 177.3° | 179.9° |
| N3 | C3 | N2 | HN2 | 52.1° | 0.0° |
| N2 | C3 | N3 | HN3 | 87.3° | 180.0° |
| C3 | N2 | C4 | HN2 | 125.3° | 179.9° |
| C3 | N2 | C4 | H4 | 119.4° | 118.1° |
| HN2 | N2 | C4 | H4 | 5.9° | 61.8° |
