6SD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O | sing | 1.43Å | 1.43Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O | C2 | sing | 1.36Å | 1.38Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O | C2 | 118.7° | 117.0° |
| O | C1 | H1 | 109.5° | 109.4° |
| O | C1 | H2 | 109.5° | 109.4° |
| O | C1 | H3 | 109.5° | 109.5° |
| C6 | C7 | C2 | 119.8° | 120.1° |
| C7 | C6 | C5 | 120.7° | 119.9° |
| C6 | C7 | H5 | 120.1° | 120.0° |
| C7 | C6 | H11 | 119.6° | 120.1° |
| C7 | C2 | O | 128.1° | 120.0° |
| C7 | C2 | C3 | 120.0° | 120.1° |
| C2 | C7 | H5 | 120.1° | 119.9° |
| O | C2 | C3 | 111.9° | 119.9° |
| C6 | C5 | C4 | 118.6° | 119.9° |
| C6 | C5 | C8 | 121.2° | 120.0° |
| C5 | C6 | H11 | 119.6° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H4 | 120.2° | 120.0° |
| C4 | C5 | C8 | 120.1° | 120.1° |
| C5 | C4 | C3 | 121.1° | 119.9° |
| C5 | C4 | H10 | 119.5° | 120.1° |
| C5 | C8 | N2 | 123.2° | 125.9° |
| C5 | C8 | C9 | 130.5° | 126.0° |
| C4 | C3 | H4 | 120.1° | 120.0° |
| C3 | C4 | H10 | 119.4° | 120.0° |
| C8 | N2 | N1 | 111.9° | 108.3° |
| N2 | C8 | C9 | 106.3° | 108.1° |
| N2 | N1 | C10 | 104.7° | 108.0° |
| N2 | N1 | H9 | 127.7° | 126.0° |
| C8 | C9 | C10 | 106.3° | 107.8° |
| C8 | C9 | H6 | 126.8° | 126.1° |
| N1 | C10 | C9 | 110.9° | 107.7° |
| N1 | C10 | N3 | 119.6° | 126.1° |
| C10 | N1 | H9 | 127.7° | 126.0° |
| C9 | C10 | N3 | 129.5° | 126.2° |
| C10 | C9 | H6 | 126.8° | 126.1° |
| C10 | N3 | H7 | 109.5° | 119.9° |
| C10 | N3 | H8 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | N3 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O | C2 | C7 | 1.1° | 0.2° |
| C1 | O | C2 | C3 | 179.5° | 180.0° |
| O | C1 | H1 | H2 | 120.0° | 119.9° |
| O | C1 | H1 | H3 | 120.0° | 120.0° |
| O | C1 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | C2 | H5 | 180.0° | 180.0° |
| C6 | C7 | C2 | O | 176.9° | 179.8° |
| C7 | C6 | C5 | H11 | 180.0° | 179.9° |
| C6 | C7 | C2 | C3 | 1.4° | 0.0° |
| C7 | C6 | C5 | C4 | 1.0° | 0.0° |
| C7 | C6 | C5 | C8 | 175.5° | 180.0° |
| C7 | C2 | O | C3 | 178.4° | 179.8° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C2 | C3 | C4 | 2.0° | 0.1° |
| C7 | C2 | C3 | H4 | 178.0° | 180.0° |
| C2 | C7 | C6 | H11 | 179.9° | 179.9° |
| O | C2 | C3 | C4 | 176.6° | 179.7° |
| C2 | O | C1 | H1 | 180.0° | 60.0° |
| C2 | O | C1 | H2 | 60.0° | 59.9° |
| C2 | O | C1 | H3 | 60.0° | 180.0° |
| O | C2 | C3 | H4 | 3.4° | 0.2° |
| O | C2 | C7 | H5 | 3.1° | 0.2° |
| C6 | C5 | C4 | C8 | 176.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C8 | N2 | 23.1° | 179.6° |
| C6 | C5 | C8 | C9 | 155.0° | 0.0° |
| C5 | C6 | C7 | H5 | 179.8° | 180.0° |
| C6 | C5 | C4 | H10 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C3 | C2 | C7 | H5 | 178.6° | 180.0° |
| C2 | C3 | C4 | H10 | 178.9° | 180.0° |
| C5 | C4 | C3 | H10 | 180.0° | 179.9° |
| C4 | C5 | C8 | N2 | 160.5° | 0.4° |
| C4 | C5 | C8 | C9 | 21.5° | 180.0° |
| C5 | C4 | C3 | H4 | 178.9° | 180.0° |
| C4 | C5 | C6 | H11 | 179.0° | 179.9° |
| C8 | C5 | C4 | C3 | 176.1° | 179.9° |
| C5 | C8 | N2 | C9 | 178.4° | 179.7° |
| C5 | C8 | N2 | N1 | 178.4° | 179.7° |
| C5 | C8 | C9 | C10 | 177.9° | 179.7° |
| C5 | C8 | C9 | H6 | 2.1° | 0.3° |
| C8 | C5 | C4 | H10 | 3.9° | 0.0° |
| C8 | C5 | C6 | H11 | 4.6° | 0.1° |
| C8 | N2 | N1 | C10 | 0.3° | 0.0° |
| N2 | C8 | C9 | C10 | 0.3° | 0.1° |
| N2 | C8 | C9 | H6 | 179.7° | 180.0° |
| C8 | N2 | N1 | H9 | 179.7° | 180.0° |
| N1 | N2 | C8 | C9 | 0.0° | 0.1° |
| N2 | N1 | C10 | H9 | 180.0° | 180.0° |
| N2 | N1 | C10 | C9 | 0.5° | 0.0° |
| N2 | N1 | C10 | N3 | 178.6° | 179.9° |
| C8 | C9 | C10 | N1 | 0.5° | 0.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 178.5° | 180.0° |
| N1 | C10 | C9 | N3 | 179.0° | 179.9° |
| N1 | C10 | C9 | H6 | 179.5° | 180.0° |
| N1 | C10 | N3 | H7 | 180.0° | 180.0° |
| N1 | C10 | N3 | H8 | 60.0° | 0.1° |
| C9 | C10 | N3 | H7 | 1.1° | 0.1° |
| C9 | C10 | N3 | H8 | 121.1° | 180.0° |
| C9 | C10 | N1 | H9 | 179.5° | 180.0° |
| N3 | C10 | C9 | H6 | 1.6° | 0.1° |
| C10 | N3 | H7 | H8 | 120.0° | 179.9° |
| N3 | C10 | N1 | H9 | 1.4° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H10 | 1.1° | 0.1° |
| H5 | C7 | C6 | H11 | 0.2° | 0.0° |
