M2C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OA | C7 | sing | 1.43Å | 1.39Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| C7 | O8 | sing | 1.43Å | 1.45Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | C1 | sing | 1.51Å | 1.50Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | N10 | sing | 1.47Å | 1.41Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | S13 | sing | 1.81Å | 1.81Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| S13 | C14 | sing | 1.81Å | 1.74Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| N10 | H101 | sing | 1.01Å | 1.02Å | |
| N10 | H102 | sing | 1.01Å | 1.02Å | |
| C1 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.35Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | OA | HOA | 105.2° | 106.8° |
| OA | C7 | O8 | 105.2° | 109.4° |
| OA | C7 | C9 | 109.8° | 109.5° |
| OA | C7 | C1 | 107.8° | 109.5° |
| O8 | C7 | C9 | 111.5° | 109.4° |
| O8 | C7 | C1 | 111.7° | 109.5° |
| C7 | O8 | HO8 | 105.2° | 106.8° |
| C9 | C7 | C1 | 110.6° | 109.5° |
| C7 | C9 | C11 | 115.8° | 109.5° |
| C7 | C9 | N10 | 111.9° | 109.5° |
| C7 | C9 | H9 | 105.0° | 109.4° |
| C7 | C1 | C2 | 121.5° | 119.7° |
| C7 | C1 | N6 | 116.6° | 119.6° |
| C11 | C9 | N10 | 114.5° | 109.5° |
| C11 | C9 | H9 | 101.6° | 109.5° |
| C9 | C11 | C12 | 114.0° | 109.5° |
| C9 | C11 | H111 | 110.5° | 109.5° |
| C9 | C11 | H112 | 110.6° | 109.5° |
| N10 | C9 | H9 | 106.6° | 109.5° |
| C9 | N10 | H101 | 111.9° | 106.7° |
| C9 | N10 | H102 | 111.4° | 106.7° |
| C12 | C11 | H111 | 110.5° | 109.4° |
| C12 | C11 | H112 | 110.5° | 109.5° |
| C11 | C12 | S13 | 114.0° | 109.5° |
| C11 | C12 | H121 | 110.6° | 109.4° |
| C11 | C12 | H122 | 110.6° | 109.5° |
| H111 | C11 | H112 | 99.8° | 109.4° |
| S13 | C12 | H121 | 110.6° | 109.5° |
| S13 | C12 | H122 | 110.5° | 109.5° |
| C12 | S13 | C14 | 107.8° | 100.0° |
| H121 | C12 | H122 | 99.7° | 109.4° |
| S13 | C14 | H141 | 107.8° | 109.5° |
| S13 | C14 | H142 | 112.8° | 109.4° |
| S13 | C14 | H143 | 112.8° | 109.5° |
| H141 | C14 | H142 | 112.8° | 109.5° |
| H141 | C14 | H143 | 112.9° | 109.5° |
| H142 | C14 | H143 | 97.6° | 109.4° |
| H101 | N10 | H102 | 111.3° | 106.7° |
| C2 | C1 | N6 | 121.4° | 120.7° |
| C1 | C2 | C3 | 119.7° | 119.2° |
| C1 | C2 | H2 | 119.2° | 120.4° |
| C1 | N6 | C5 | 119.2° | 121.7° |
| C3 | C2 | H2 | 121.1° | 120.4° |
| C2 | C3 | C4 | 119.1° | 118.4° |
| C2 | C3 | H3 | 120.9° | 120.8° |
| C4 | C3 | H3 | 120.0° | 120.8° |
| C3 | C4 | C5 | 118.6° | 119.2° |
| C3 | C4 | H4 | 120.0° | 120.5° |
| C5 | C4 | H4 | 121.5° | 120.4° |
| C4 | C5 | N6 | 121.3° | 120.8° |
| C4 | C5 | H5 | 120.7° | 119.6° |
| N6 | C5 | H5 | 118.0° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA | C7 | O8 | C9 | 119.0° | 120.0° |
| OA | C7 | O8 | C1 | 116.7° | 120.0° |
| OA | C7 | C9 | C1 | 118.8° | 120.1° |
| OA | C7 | O8 | HO8 | 179.9° | 180.0° |
| OA | C7 | C9 | C11 | 164.6° | 60.0° |
| OA | C7 | C9 | N10 | 30.8° | 180.0° |
| OA | C7 | C9 | H9 | 84.3° | 60.0° |
| OA | C7 | C1 | C2 | 59.2° | 59.9° |
| OA | C7 | C1 | N6 | 112.4° | 120.3° |
| HOA | OA | C7 | O8 | 179.9° | 179.9° |
| HOA | OA | C7 | C9 | 59.8° | 60.0° |
| HOA | OA | C7 | C1 | 60.7° | 60.1° |
| O8 | C7 | C9 | C1 | 124.9° | 120.0° |
| O8 | C7 | C9 | C11 | 48.3° | 60.0° |
| O8 | C7 | C9 | N10 | 85.4° | 60.1° |
| O8 | C7 | C9 | H9 | 159.4° | 180.0° |
| O8 | C7 | C1 | C2 | 174.3° | 60.1° |
| O8 | C7 | C1 | N6 | 2.7° | 119.8° |
| C9 | C7 | O8 | HO8 | 60.9° | 60.0° |
| C7 | C9 | C11 | N10 | 132.5° | 120.1° |
| C7 | C9 | C11 | H9 | 113.1° | 120.0° |
| C7 | C9 | N10 | H9 | 114.2° | 120.0° |
| C7 | C9 | C11 | C12 | 176.8° | 179.9° |
| C7 | C9 | C11 | H111 | 51.6° | 60.0° |
| C7 | C9 | C11 | H112 | 57.9° | 60.0° |
| C7 | C9 | N10 | H101 | 180.0° | 60.1° |
| C7 | C9 | N10 | H102 | 54.7° | 173.8° |
| C9 | C7 | C1 | C2 | 60.8° | 180.0° |
| C9 | C7 | C1 | N6 | 127.6° | 0.2° |
| C1 | C7 | O8 | HO8 | 63.4° | 60.0° |
| C1 | C7 | C9 | C11 | 76.6° | 180.0° |
| C1 | C7 | C9 | N10 | 149.7° | 59.9° |
| C1 | C7 | C9 | H9 | 34.5° | 60.1° |
| C7 | C1 | C2 | N6 | 171.2° | 179.8° |
| C7 | C1 | C2 | C3 | 179.8° | 179.9° |
| C7 | C1 | C2 | H2 | 0.2° | 0.1° |
| C7 | C1 | N6 | C5 | 175.6° | 179.7° |
| C11 | C9 | N10 | H9 | 111.5° | 120.0° |
| C9 | C11 | C12 | H111 | 125.2° | 120.0° |
| C9 | C11 | C12 | H112 | 125.3° | 120.1° |
| C9 | C11 | H111 | H112 | 116.4° | 120.0° |
| C9 | C11 | C12 | S13 | 178.4° | 180.0° |
| C9 | C11 | C12 | H121 | 53.1° | 60.0° |
| C9 | C11 | C12 | H122 | 56.3° | 60.0° |
| C11 | C9 | N10 | H101 | 45.6° | 60.0° |
| C11 | C9 | N10 | H102 | 79.6° | 53.7° |
| N10 | C9 | C11 | C12 | 44.3° | 60.0° |
| N10 | C9 | C11 | H111 | 80.9° | 179.9° |
| N10 | C9 | C11 | H112 | 169.6° | 60.1° |
| C9 | N10 | H101 | H102 | 125.3° | 113.8° |
| H9 | C9 | C11 | C12 | 70.1° | 60.0° |
| H9 | C9 | C11 | H111 | 164.7° | 60.0° |
| H9 | C9 | C11 | H112 | 55.1° | 180.0° |
| H9 | C9 | N10 | H101 | 65.8° | 180.0° |
| H9 | C9 | N10 | H102 | 168.9° | 66.2° |
| C12 | C11 | H111 | H112 | 116.4° | 120.0° |
| C11 | C12 | S13 | H121 | 125.3° | 120.0° |
| C11 | C12 | S13 | H122 | 125.3° | 120.1° |
| C11 | C12 | H121 | H122 | 116.4° | 120.0° |
| C11 | C12 | S13 | C14 | 111.3° | 179.9° |
| H111 | C11 | C12 | S13 | 56.3° | 60.0° |
| H111 | C11 | C12 | H121 | 178.4° | 180.0° |
| H111 | C11 | C12 | H122 | 68.9° | 60.0° |
| H112 | C11 | C12 | S13 | 53.2° | 59.9° |
| H112 | C11 | C12 | H121 | 72.1° | 60.1° |
| H112 | C11 | C12 | H122 | 178.4° | 180.0° |
| S13 | C12 | H121 | H122 | 116.4° | 120.0° |
| C12 | S13 | C14 | H141 | 180.0° | 180.0° |
| C12 | S13 | C14 | H142 | 54.7° | 59.9° |
| C12 | S13 | C14 | H143 | 54.7° | 59.9° |
| H121 | C12 | S13 | C14 | 123.4° | 60.0° |
| H122 | C12 | S13 | C14 | 14.0° | 60.0° |
| S13 | C14 | H141 | H142 | 125.2° | 120.0° |
| S13 | C14 | H141 | H143 | 125.3° | 120.1° |
| S13 | C14 | H142 | H143 | 118.7° | 119.9° |
| H141 | C14 | H142 | H143 | 118.8° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 10.1° | 0.2° |
| C1 | C2 | C3 | H3 | 169.9° | 179.9° |
| C2 | C1 | N6 | C5 | 4.0° | 0.5° |
| N6 | C1 | C2 | C3 | 9.0° | 0.1° |
| N6 | C1 | C2 | H2 | 171.0° | 179.7° |
| C1 | N6 | C5 | C4 | 0.2° | 0.5° |
| C1 | N6 | C5 | H5 | 179.8° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 6.3° | 0.1° |
| C2 | C3 | C4 | H4 | 173.7° | 179.9° |
| H2 | C2 | C3 | C4 | 169.9° | 180.0° |
| H2 | C2 | C3 | H3 | 10.1° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 1.5° | 0.2° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| H3 | C3 | C4 | C5 | 173.6° | 179.9° |
| H3 | C3 | C4 | H4 | 6.4° | 0.1° |
| C4 | C5 | N6 | H5 | 180.0° | 179.7° |
| H4 | C4 | C5 | N6 | 178.5° | 179.8° |
| H4 | C4 | C5 | H5 | 1.5° | 0.0° |
