9I5
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 | |
| C1 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.38Å | 1.34Å | |
| C8 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.33Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.48Å | 1.49Å | |
| N | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.36Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.3° | 117.0° |
| O | C | H11 | 109.5° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O | C | H13 | 109.5° | 109.5° |
| O | C1 | C8 | 115.0° | 120.1° |
| O | C1 | C2 | 124.1° | 120.1° |
| C8 | C1 | C2 | 120.8° | 119.8° |
| C1 | C8 | N2 | 118.7° | 121.7° |
| C1 | C8 | C5 | 118.5° | 119.6° |
| C1 | C2 | C3 | 120.8° | 120.9° |
| C1 | C2 | H10 | 119.6° | 119.6° |
| C8 | N2 | C7 | 116.7° | 120.2° |
| N2 | C8 | C5 | 122.6° | 118.7° |
| N2 | C7 | N1 | 116.9° | 118.7° |
| N2 | C7 | N | 125.6° | 122.7° |
| N1 | C7 | N | 117.4° | 118.6° |
| C7 | N1 | H1 | 109.5° | 120.0° |
| C7 | N1 | H2 | 109.5° | 119.9° |
| C8 | C5 | C4 | 118.9° | 119.7° |
| C8 | C5 | C6 | 113.9° | 118.4° |
| C2 | C3 | C4 | 119.0° | 120.6° |
| C2 | C3 | C9 | 120.3° | 119.7° |
| C3 | C2 | H10 | 119.6° | 119.5° |
| C7 | N | C6 | 116.3° | 121.5° |
| C13 | C14 | C9 | 121.4° | 119.9° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C14 | C13 | H6 | 120.0° | 119.9° |
| C13 | C14 | H9 | 119.3° | 120.0° |
| C14 | C9 | C3 | 121.0° | 120.0° |
| C14 | C9 | C10 | 117.7° | 119.9° |
| C9 | C14 | H9 | 119.3° | 120.0° |
| C4 | C5 | C6 | 127.1° | 121.9° |
| C5 | C4 | C3 | 122.0° | 119.4° |
| C5 | C4 | H3 | 119.0° | 120.3° |
| C5 | C6 | N | 124.8° | 118.5° |
| C5 | C6 | H4 | 117.6° | 120.8° |
| C4 | C3 | C9 | 120.6° | 119.7° |
| C3 | C4 | H3 | 119.0° | 120.3° |
| C3 | C9 | C10 | 121.2° | 120.1° |
| N | C6 | H4 | 117.6° | 120.8° |
| C13 | C12 | O1 | 119.4° | 119.9° |
| C13 | C12 | C11 | 119.8° | 120.2° |
| C12 | C13 | H6 | 120.0° | 120.0° |
| C9 | C10 | C11 | 121.3° | 120.0° |
| C9 | C10 | H5 | 119.4° | 120.0° |
| O1 | C12 | C11 | 120.8° | 119.9° |
| C12 | O1 | H7 | 109.5° | 114.0° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C12 | C11 | H8 | 120.1° | 120.0° |
| C11 | C10 | H5 | 119.3° | 120.0° |
| C10 | C11 | H8 | 120.1° | 120.0° |
| H1 | N1 | H2 | 109.4° | 120.0° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C8 | 173.8° | 180.0° |
| C | O | C1 | C2 | 4.3° | 0.3° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O | C | H11 | H13 | 120.0° | 120.0° |
| O | C | H12 | H13 | 120.0° | 120.0° |
| O | C1 | C8 | C2 | 178.1° | 179.7° |
| O | C1 | C8 | N2 | 7.6° | 0.0° |
| O | C1 | C8 | C5 | 176.8° | 180.0° |
| O | C1 | C2 | C3 | 176.7° | 180.0° |
| O | C1 | C2 | H10 | 3.3° | 0.0° |
| C1 | O | C | H11 | 180.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 180.0° |
| C1 | O | C | H13 | 60.0° | 60.0° |
| C1 | C8 | N2 | C5 | 175.4° | 180.0° |
| C1 | C8 | N2 | C7 | 174.6° | 179.9° |
| C8 | C1 | C2 | C3 | 1.2° | 0.3° |
| C1 | C8 | C5 | C4 | 0.2° | 0.0° |
| C1 | C8 | C5 | C6 | 176.2° | 180.0° |
| C8 | C1 | C2 | H10 | 178.8° | 179.7° |
| C2 | C1 | C8 | N2 | 174.2° | 179.7° |
| C2 | C1 | C8 | C5 | 1.4° | 0.3° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C9 | 179.6° | 180.0° |
| C8 | N2 | C7 | N1 | 173.6° | 180.0° |
| C8 | N2 | C7 | N | 2.5° | 0.1° |
| N2 | C8 | C5 | C4 | 175.3° | 180.0° |
| N2 | C8 | C5 | C6 | 0.7° | 0.0° |
| N2 | C7 | N1 | N | 176.4° | 180.0° |
| C7 | N2 | C8 | C5 | 0.8° | 0.0° |
| N2 | C7 | N | C6 | 2.2° | 0.1° |
| N2 | C7 | N1 | H1 | 0.0° | 179.9° |
| N2 | C7 | N1 | H2 | 120.0° | 0.3° |
| N1 | C7 | N | C6 | 173.8° | 180.0° |
| C7 | N1 | H1 | H2 | 120.0° | 179.8° |
| C8 | C5 | C4 | C6 | 175.4° | 180.0° |
| C8 | C5 | C4 | C3 | 1.2° | 0.3° |
| C8 | C5 | C6 | N | 1.0° | 0.0° |
| C8 | C5 | C4 | H3 | 178.8° | 180.0° |
| C8 | C5 | C6 | H4 | 179.0° | 180.0° |
| C2 | C3 | C9 | C14 | 42.6° | 0.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.3° |
| C2 | C3 | C4 | C9 | 179.8° | 180.0° |
| C2 | C3 | C9 | C10 | 138.7° | 180.0° |
| C2 | C3 | C4 | H3 | 178.6° | 180.0° |
| C7 | N | C6 | C5 | 0.3° | 0.0° |
| N | C7 | N1 | H1 | 176.4° | 0.0° |
| N | C7 | N1 | H2 | 63.6° | 179.8° |
| C7 | N | C6 | H4 | 179.7° | 180.0° |
| C13 | C14 | C9 | H9 | 180.0° | 179.2° |
| C13 | C14 | C9 | C3 | 177.4° | 179.5° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | C9 | C10 | 1.3° | 0.5° |
| C14 | C13 | C12 | O1 | 175.5° | 179.9° |
| C14 | C13 | C12 | C11 | 0.9° | 0.5° |
| C14 | C9 | C3 | C4 | 137.6° | 180.0° |
| C14 | C9 | C3 | C10 | 178.7° | 180.0° |
| C9 | C14 | C13 | C12 | 1.2° | 0.8° |
| C14 | C9 | C10 | C11 | 1.1° | 0.0° |
| C14 | C9 | C10 | H5 | 178.9° | 179.8° |
| C9 | C14 | C13 | H6 | 178.8° | 179.1° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C9 | 178.4° | 179.7° |
| C4 | C5 | C6 | N | 174.6° | 180.0° |
| C4 | C5 | C6 | H4 | 5.4° | 0.1° |
| C6 | C5 | C4 | C3 | 174.2° | 179.7° |
| C5 | C6 | N | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 5.8° | 0.0° |
| C4 | C3 | C9 | C10 | 41.0° | 0.1° |
| C4 | C3 | C2 | H10 | 179.8° | 180.0° |
| C3 | C9 | C10 | C11 | 177.6° | 180.0° |
| C9 | C3 | C4 | H3 | 1.6° | 0.0° |
| C3 | C9 | C10 | H5 | 2.4° | 0.2° |
| C3 | C9 | C14 | H9 | 2.6° | 0.3° |
| C9 | C3 | C2 | H10 | 0.4° | 0.0° |
| C13 | C12 | O1 | C11 | 176.3° | 179.5° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C13 | C12 | O1 | H7 | 180.0° | 90.0° |
| C13 | C12 | C11 | H8 | 179.3° | 180.0° |
| C12 | C13 | C14 | H9 | 178.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.3° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C9 | C10 | C11 | H8 | 179.2° | 179.7° |
| C10 | C9 | C14 | H9 | 178.7° | 179.7° |
| O1 | C12 | C11 | C10 | 175.6° | 179.4° |
| O1 | C12 | C13 | H6 | 4.5° | 0.0° |
| O1 | C12 | C11 | H8 | 4.4° | 0.6° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 179.2° | 180.0° |
| C11 | C12 | C13 | H6 | 179.2° | 179.4° |
| C11 | C12 | O1 | H7 | 3.7° | 89.5° |
| H5 | C10 | C11 | H8 | 0.8° | 0.0° |
| H6 | C13 | C14 | H9 | 1.2° | 0.1° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
