ISM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.48Å | 1.40Å | |
| C1 | OX0 | sing | 1.35Å | 1.41Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.32Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.42Å | |
| C8 | C9 | sing | 1.51Å | 1.55Å | |
| C9 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | O3 | sing | 1.34Å | 1.37Å | |
| O3 | C10 | sing | 1.45Å | 1.43Å | |
| OX0 | HX0 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H11N | sing | 0.97Å | 1.00Å | |
| N1 | H12N | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 123.8° | 120.0° |
| O1 | C1 | OX0 | 104.2° | 120.0° |
| C2 | C1 | OX0 | 105.9° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | C7 | 120.5° | 120.2° |
| C1 | OX0 | HX0 | 109.5° | 117.0° |
| C3 | C2 | C7 | 118.9° | 119.8° |
| C2 | C3 | C4 | 120.8° | 119.7° |
| C2 | C3 | H3 | 119.6° | 120.1° |
| C2 | C7 | C6 | 119.1° | 120.0° |
| C2 | C7 | C8 | 125.2° | 120.0° |
| C3 | C4 | N1 | 120.8° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | H3 | 119.6° | 120.2° |
| N1 | C4 | C5 | 118.9° | 120.0° |
| C4 | N1 | H11N | 109.5° | 120.0° |
| C4 | N1 | H12N | 109.5° | 120.0° |
| C4 | C5 | C6 | 119.0° | 120.2° |
| C4 | C5 | H5 | 120.5° | 119.9° |
| C5 | C6 | C7 | 121.8° | 120.2° |
| C6 | C5 | H5 | 120.5° | 119.8° |
| C5 | C6 | H6 | 119.1° | 119.9° |
| C6 | C7 | C8 | 115.6° | 120.0° |
| C7 | C6 | H6 | 119.1° | 119.8° |
| C7 | C8 | C9 | 118.9° | 109.5° |
| C7 | C8 | H81C | 106.4° | 109.5° |
| C7 | C8 | H82C | 104.3° | 109.5° |
| C8 | C9 | O2 | 122.0° | 120.0° |
| C8 | C9 | O3 | 115.5° | 120.0° |
| C9 | C8 | H81C | 106.4° | 109.4° |
| C9 | C8 | H82C | 104.3° | 109.4° |
| O2 | C9 | O3 | 122.5° | 120.0° |
| C9 | O3 | C10 | 110.3° | 117.0° |
| O3 | C10 | H101 | 109.5° | 109.4° |
| O3 | C10 | H102 | 109.5° | 109.4° |
| O3 | C10 | H103 | 109.4° | 109.5° |
| H11N | N1 | H12N | 109.4° | 120.0° |
| H81C | C8 | H82C | 117.2° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | OX0 | 119.9° | 179.8° |
| O1 | C1 | C2 | C3 | 12.8° | 174.3° |
| O1 | C1 | C2 | C7 | 171.5° | 6.0° |
| O1 | C1 | OX0 | HX0 | 0.0° | 0.1° |
| C1 | C2 | C3 | C7 | 175.7° | 179.8° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | C7 | C6 | 179.9° | 179.7° |
| C1 | C2 | C7 | C8 | 4.0° | 0.0° |
| C2 | C1 | OX0 | HX0 | 132.0° | 179.7° |
| C1 | C2 | C3 | H3 | 0.7° | 0.0° |
| OX0 | C1 | C2 | C3 | 107.0° | 5.5° |
| OX0 | C1 | C2 | C7 | 68.6° | 174.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 178.9° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C3 | C2 | C7 | C6 | 4.1° | 0.6° |
| C3 | C2 | C7 | C8 | 179.7° | 179.8° |
| C7 | C2 | C3 | C4 | 3.6° | 0.3° |
| C2 | C7 | C6 | C5 | 3.3° | 0.6° |
| C2 | C7 | C6 | C8 | 176.5° | 179.7° |
| C2 | C7 | C8 | C9 | 19.9° | 79.8° |
| C7 | C2 | C3 | H3 | 176.4° | 179.8° |
| C2 | C7 | C6 | H6 | 176.7° | 179.7° |
| C2 | C7 | C8 | H81C | 139.9° | 160.2° |
| C2 | C7 | C8 | H82C | 95.6° | 40.2° |
| C3 | C4 | N1 | C5 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C3 | C4 | N1 | H11N | 34.1° | 0.0° |
| C3 | C4 | N1 | H12N | 154.0° | 179.9° |
| C3 | C4 | C5 | H5 | 178.8° | 179.9° |
| N1 | C4 | C5 | C6 | 179.8° | 180.0° |
| N1 | C4 | C3 | H3 | 1.1° | 0.1° |
| C4 | N1 | H11N | H12N | 120.0° | 179.9° |
| N1 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.8° | 0.3° |
| C5 | C4 | C3 | H3 | 177.9° | 179.9° |
| C5 | C4 | N1 | H11N | 144.9° | 180.0° |
| C5 | C4 | N1 | H12N | 25.0° | 0.1° |
| C4 | C5 | C6 | H6 | 178.2° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 179.8° | 179.7° |
| C6 | C7 | C8 | C9 | 156.3° | 99.9° |
| C7 | C6 | C5 | H5 | 178.2° | 179.7° |
| C6 | C7 | C8 | H81C | 36.3° | 20.1° |
| C6 | C7 | C8 | H82C | 88.2° | 140.2° |
| C7 | C8 | C9 | H81C | 120.0° | 120.0° |
| C7 | C8 | C9 | H82C | 115.5° | 120.0° |
| C7 | C8 | C9 | O2 | 37.4° | 0.0° |
| C7 | C8 | C9 | O3 | 144.5° | 180.0° |
| C8 | C7 | C6 | H6 | 0.2° | 0.0° |
| C7 | C8 | H81C | H82C | 116.1° | 120.0° |
| C8 | C9 | O2 | O3 | 177.9° | 180.0° |
| C8 | C9 | O3 | C10 | 178.3° | 180.0° |
| C9 | C8 | H81C | H82C | 116.1° | 119.9° |
| O2 | C9 | O3 | C10 | 3.6° | 0.1° |
| O2 | C9 | C8 | H81C | 82.5° | 120.0° |
| O2 | C9 | C8 | H82C | 152.9° | 120.0° |
| O3 | C9 | C8 | H81C | 95.6° | 60.0° |
| O3 | C9 | C8 | H82C | 29.0° | 60.0° |
| C9 | O3 | C10 | H101 | 58.4° | 180.0° |
| C9 | O3 | C10 | H102 | 178.3° | 60.1° |
| C9 | O3 | C10 | H103 | 61.6° | 60.0° |
| O3 | C10 | H101 | H102 | 120.0° | 119.9° |
| O3 | C10 | H101 | H103 | 120.0° | 120.0° |
| O3 | C10 | H102 | H103 | 120.0° | 120.1° |
| H5 | C5 | C6 | H6 | 1.8° | 0.1° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
