9IO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.41Å | |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N | C5 | sing | 1.38Å | 1.37Å | |
| C5 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| N2 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.0° | 117.0° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H6 | 109.4° | 109.4° |
| O | C1 | C2 | 118.3° | 120.0° |
| O | C1 | C12 | 121.4° | 119.9° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | C12 | 120.2° | 120.1° |
| C1 | C2 | H1 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C3 | C2 | H1 | 120.1° | 120.0° |
| C2 | C3 | H9 | 119.8° | 120.0° |
| C1 | C12 | C11 | 119.9° | 120.0° |
| C1 | C12 | H7 | 120.0° | 120.0° |
| C3 | C4 | C11 | 119.3° | 119.9° |
| C3 | C4 | N | 120.8° | 120.0° |
| C4 | C3 | H9 | 119.8° | 120.0° |
| C12 | C11 | C4 | 120.4° | 120.0° |
| C11 | C12 | H7 | 120.1° | 120.0° |
| C12 | C11 | H8 | 119.8° | 120.0° |
| C11 | C4 | N | 119.9° | 120.1° |
| C4 | C11 | H8 | 119.8° | 120.0° |
| C4 | N | C5 | 128.7° | 120.0° |
| C4 | N | H10 | 115.6° | 120.0° |
| C6 | N1 | C5 | 116.8° | 121.0° |
| N1 | C6 | N2 | 128.9° | 122.7° |
| N1 | C6 | H3 | 115.6° | 118.6° |
| N1 | C5 | N | 118.7° | 120.8° |
| N1 | C5 | C10 | 121.0° | 118.4° |
| C6 | N2 | C7 | 113.0° | 120.7° |
| N2 | C6 | H3 | 115.6° | 118.6° |
| N | C5 | C10 | 120.3° | 120.8° |
| C5 | N | H10 | 115.6° | 120.0° |
| C5 | C10 | C7 | 114.7° | 118.7° |
| C5 | C10 | C9 | 138.0° | 135.1° |
| N2 | C7 | C10 | 125.7° | 118.5° |
| N2 | C7 | N3 | 125.9° | 134.3° |
| C7 | C10 | C9 | 106.8° | 106.2° |
| C10 | C7 | N3 | 108.3° | 107.1° |
| C10 | C9 | C8 | 106.7° | 106.8° |
| C10 | C9 | H11 | 126.7° | 126.6° |
| C7 | N3 | C8 | 108.0° | 110.1° |
| C7 | N3 | H2 | 126.0° | 124.9° |
| C9 | C8 | N3 | 110.2° | 109.8° |
| C8 | C9 | H11 | 126.6° | 126.6° |
| C9 | C8 | H12 | 124.9° | 125.1° |
| C8 | N3 | H2 | 126.0° | 125.0° |
| N3 | C8 | H12 | 124.9° | 125.1° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 149.4° | 180.0° |
| C | O | C1 | C12 | 33.7° | 0.1° |
| O | C | H4 | H5 | 120.0° | 120.0° |
| O | C | H4 | H6 | 120.0° | 119.9° |
| O | C | H5 | H6 | 120.0° | 119.9° |
| O | C1 | C2 | C12 | 176.9° | 180.0° |
| O | C1 | C2 | C3 | 175.6° | 180.0° |
| O | C1 | C12 | C11 | 174.8° | 180.0° |
| O | C1 | C2 | H1 | 4.4° | 0.3° |
| C1 | O | C | H4 | 180.0° | 180.0° |
| C1 | O | C | H5 | 60.0° | 59.9° |
| C1 | O | C | H6 | 60.0° | 60.0° |
| O | C1 | C12 | H7 | 5.2° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C12 | C11 | 2.0° | 0.0° |
| C2 | C1 | C12 | H7 | 178.0° | 180.0° |
| C1 | C2 | C3 | H9 | 179.5° | 180.0° |
| C3 | C2 | C1 | C12 | 1.3° | 0.0° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C11 | 1.4° | 0.0° |
| C2 | C3 | C4 | N | 177.6° | 180.0° |
| C1 | C12 | C11 | H7 | 180.0° | 180.0° |
| C1 | C12 | C11 | C4 | 1.0° | 0.0° |
| C12 | C1 | C2 | H1 | 178.7° | 179.7° |
| C1 | C12 | C11 | H8 | 179.0° | 180.0° |
| C3 | C4 | C11 | C12 | 0.7° | 0.0° |
| C3 | C4 | C11 | N | 179.1° | 179.9° |
| C3 | C4 | N | C5 | 114.5° | 147.2° |
| C4 | C3 | C2 | H1 | 179.5° | 179.7° |
| C3 | C4 | C11 | H8 | 179.3° | 180.0° |
| C3 | C4 | N | H10 | 65.5° | 32.8° |
| C12 | C11 | C4 | H8 | 180.0° | 179.9° |
| C12 | C11 | C4 | N | 178.4° | 180.0° |
| C11 | C4 | N | C5 | 66.4° | 32.7° |
| C4 | C11 | C12 | H7 | 179.0° | 180.0° |
| C11 | C4 | C3 | H9 | 178.6° | 180.0° |
| C11 | C4 | N | H10 | 113.6° | 147.2° |
| C4 | N | C5 | N1 | 0.8° | 5.5° |
| C4 | N | C5 | H10 | 180.0° | 180.0° |
| C4 | N | C5 | C10 | 179.8° | 174.4° |
| N | C4 | C11 | H8 | 1.6° | 0.1° |
| N | C4 | C3 | H9 | 2.4° | 0.0° |
| N1 | C6 | N2 | H3 | 180.0° | 180.0° |
| C6 | N1 | C5 | N | 178.4° | 180.0° |
| C6 | N1 | C5 | C10 | 0.6° | 0.0° |
| N1 | C6 | N2 | C7 | 0.6° | 0.0° |
| C5 | N1 | C6 | N2 | 0.7° | 0.0° |
| N1 | C5 | N | C10 | 179.0° | 180.0° |
| N1 | C5 | C10 | C7 | 1.7° | 0.0° |
| N1 | C5 | C10 | C9 | 172.1° | 180.0° |
| C5 | N1 | C6 | H3 | 179.3° | 180.0° |
| N1 | C5 | N | H10 | 179.2° | 174.5° |
| C6 | N2 | C7 | C10 | 0.8° | 0.0° |
| C6 | N2 | C7 | N3 | 175.1° | 180.0° |
| N | C5 | C10 | C7 | 177.3° | 180.0° |
| N | C5 | C10 | C9 | 6.8° | 0.0° |
| C5 | C10 | C7 | N2 | 1.9° | 0.0° |
| C5 | C10 | C7 | C9 | 173.3° | 180.0° |
| C5 | C10 | C7 | N3 | 174.6° | 180.0° |
| C5 | C10 | C9 | C8 | 171.6° | 180.0° |
| C10 | C5 | N | H10 | 0.2° | 5.6° |
| C5 | C10 | C9 | H11 | 8.4° | 0.0° |
| N2 | C7 | C10 | N3 | 176.5° | 180.0° |
| N2 | C7 | C10 | C9 | 175.2° | 180.0° |
| N2 | C7 | N3 | C8 | 175.1° | 180.0° |
| N2 | C7 | N3 | H2 | 4.9° | 0.1° |
| C7 | N2 | C6 | H3 | 179.4° | 180.0° |
| C7 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | C7 | N3 | C8 | 1.4° | 0.0° |
| C10 | C7 | N3 | H2 | 178.6° | 179.9° |
| C7 | C10 | C9 | H11 | 179.4° | 180.0° |
| C9 | C10 | C7 | N3 | 1.3° | 0.0° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | N3 | 0.2° | 0.0° |
| C10 | C9 | C8 | H12 | 179.8° | 180.0° |
| C7 | N3 | C8 | C9 | 1.0° | 0.0° |
| C7 | N3 | C8 | H2 | 180.0° | 179.9° |
| C7 | N3 | C8 | H12 | 179.0° | 180.0° |
| C9 | C8 | N3 | H12 | 180.0° | 180.0° |
| C9 | C8 | N3 | H2 | 179.0° | 179.9° |
| N3 | C8 | C9 | H11 | 179.8° | 180.0° |
| H1 | C2 | C3 | H9 | 0.5° | 0.3° |
| H2 | N3 | C8 | H12 | 1.0° | 0.1° |
| H4 | C | H5 | H6 | 120.0° | 120.1° |
| H7 | C12 | C11 | H8 | 1.0° | 0.1° |
| H11 | C9 | C8 | H12 | 0.2° | 0.0° |
