9I8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N3 | sing | 1.46Å | 1.46Å | |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N2 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C11 | sing | 1.36Å | 1.34Å | Aromatic |
| C | O | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C8 | N1 | sing | 1.41Å | 1.41Å | |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| N4 | C12 | doub | 1.34Å | 1.37Å | Aromatic |
| N4 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.38Å | 1.39Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | N | doub | 1.33Å | 1.35Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C13 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | O1 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N3 | N2 | 119.9° | 126.1° |
| C10 | N3 | C11 | 127.3° | 126.1° |
| N3 | C10 | H4 | 109.5° | 109.5° |
| N3 | C10 | H5 | 109.5° | 109.5° |
| N3 | C10 | H6 | 109.5° | 109.5° |
| N3 | N2 | C9 | 104.0° | 108.4° |
| N2 | N3 | C11 | 112.8° | 107.9° |
| N2 | C9 | C8 | 111.7° | 108.4° |
| N2 | C9 | H17 | 124.2° | 125.8° |
| N3 | C11 | C8 | 106.6° | 107.6° |
| N3 | C11 | H16 | 126.7° | 126.3° |
| C | O | C1 | 118.4° | 117.0° |
| O | C | H13 | 109.5° | 109.5° |
| O | C | H14 | 109.4° | 109.4° |
| O | C | H15 | 109.4° | 109.5° |
| C9 | C8 | C11 | 105.0° | 107.8° |
| C9 | C8 | N1 | 132.2° | 126.1° |
| C8 | C9 | H17 | 124.2° | 125.8° |
| C11 | C8 | N1 | 122.8° | 126.1° |
| C8 | C11 | H16 | 126.7° | 126.2° |
| O | C1 | C2 | 123.9° | 120.1° |
| O | C1 | C12 | 115.1° | 120.1° |
| C8 | N1 | C7 | 128.8° | 120.0° |
| C8 | N1 | H1 | 115.6° | 120.0° |
| C2 | C1 | C12 | 120.9° | 119.8° |
| C1 | C2 | C3 | 120.8° | 120.9° |
| C1 | C2 | H12 | 119.6° | 119.5° |
| C1 | C12 | N4 | 118.8° | 121.7° |
| C1 | C12 | C5 | 118.6° | 119.5° |
| C12 | N4 | C7 | 116.0° | 120.2° |
| N4 | C12 | C5 | 122.6° | 118.7° |
| N4 | C7 | N1 | 116.2° | 118.7° |
| N4 | C7 | N | 126.8° | 122.7° |
| N1 | C7 | N | 116.9° | 118.6° |
| C7 | N1 | H1 | 115.6° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.6° |
| C2 | C3 | C13 | 120.2° | 119.7° |
| C3 | C2 | H12 | 119.6° | 119.6° |
| C12 | C5 | C4 | 118.6° | 119.7° |
| C12 | C5 | C6 | 113.6° | 118.3° |
| C7 | N | C6 | 116.0° | 121.4° |
| C17 | C18 | C13 | 121.2° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.1° |
| C18 | C17 | H8 | 120.0° | 120.0° |
| C17 | C18 | H11 | 119.4° | 120.1° |
| C18 | C13 | C3 | 121.2° | 120.1° |
| C18 | C13 | C14 | 117.7° | 119.8° |
| C13 | C18 | H11 | 119.4° | 120.0° |
| C4 | C3 | C13 | 120.7° | 119.7° |
| C3 | C4 | C5 | 122.0° | 119.4° |
| C3 | C4 | H2 | 119.0° | 120.3° |
| C3 | C13 | C14 | 121.0° | 120.1° |
| C4 | C5 | C6 | 127.6° | 121.9° |
| C5 | C4 | H2 | 119.0° | 120.3° |
| C5 | C6 | N | 124.9° | 118.6° |
| C5 | C6 | H3 | 117.6° | 120.7° |
| C17 | C16 | O1 | 120.4° | 119.9° |
| C17 | C16 | C15 | 119.8° | 120.2° |
| C16 | C17 | H8 | 120.0° | 119.9° |
| N | C6 | H3 | 117.5° | 120.7° |
| C13 | C14 | C15 | 121.4° | 119.9° |
| C13 | C14 | H10 | 119.3° | 120.0° |
| O1 | C16 | C15 | 119.6° | 119.9° |
| C16 | O1 | H9 | 109.5° | 114.0° |
| C16 | C15 | C14 | 119.8° | 120.0° |
| C16 | C15 | H7 | 120.1° | 120.0° |
| C14 | C15 | H7 | 120.1° | 120.0° |
| C15 | C14 | H10 | 119.3° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H4 | C10 | H6 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.6° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N3 | N2 | C11 | 179.8° | 179.8° |
| C10 | N3 | N2 | C9 | 179.9° | 179.7° |
| C10 | N3 | C11 | C8 | 179.2° | 180.0° |
| N3 | C10 | H4 | H5 | 120.0° | 120.0° |
| N3 | C10 | H4 | H6 | 120.0° | 120.0° |
| N3 | C10 | H5 | H6 | 120.0° | 120.1° |
| C10 | N3 | C11 | H16 | 0.8° | 0.1° |
| N3 | N2 | C9 | C8 | 0.5° | 0.3° |
| N2 | N3 | C11 | C8 | 1.1° | 0.2° |
| N2 | N3 | C10 | H4 | 0.0° | 90.3° |
| N2 | N3 | C10 | H5 | 120.0° | 29.6° |
| N2 | N3 | C10 | H6 | 120.0° | 149.7° |
| N2 | N3 | C11 | H16 | 178.9° | 179.7° |
| N3 | N2 | C9 | H17 | 179.5° | 180.0° |
| C9 | N2 | N3 | C11 | 0.4° | 0.0° |
| N2 | C9 | C8 | H17 | 180.0° | 179.7° |
| N2 | C9 | C8 | C11 | 1.1° | 0.4° |
| N2 | C9 | C8 | N1 | 177.9° | 180.0° |
| N3 | C11 | C8 | C9 | 1.3° | 0.3° |
| N3 | C11 | C8 | H16 | 180.0° | 179.9° |
| N3 | C11 | C8 | N1 | 177.9° | 180.0° |
| C11 | N3 | C10 | H4 | 179.7° | 90.0° |
| C11 | N3 | C10 | H5 | 60.3° | 150.1° |
| C11 | N3 | C10 | H6 | 59.7° | 30.0° |
| C | O | C1 | C2 | 0.7° | 0.0° |
| C | O | C1 | C12 | 175.6° | 179.7° |
| O | C | H13 | H14 | 120.0° | 119.9° |
| O | C | H13 | H15 | 120.0° | 120.0° |
| O | C | H14 | H15 | 120.0° | 120.0° |
| C9 | C8 | C11 | N1 | 179.1° | 179.6° |
| C9 | C8 | N1 | C7 | 1.2° | 0.4° |
| C9 | C8 | N1 | H1 | 178.8° | 179.3° |
| C9 | C8 | C11 | H16 | 178.7° | 179.6° |
| C11 | C8 | N1 | C7 | 177.7° | 180.0° |
| C11 | C8 | N1 | H1 | 2.3° | 0.3° |
| C11 | C8 | C9 | H17 | 178.9° | 179.9° |
| O | C1 | C2 | C12 | 176.1° | 179.7° |
| O | C1 | C12 | N4 | 8.0° | 0.0° |
| O | C1 | C2 | C3 | 174.2° | 180.0° |
| O | C1 | C12 | C5 | 174.1° | 180.0° |
| O | C1 | C2 | H12 | 5.7° | 0.0° |
| C1 | O | C | H13 | 180.0° | 180.0° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C1 | O | C | H15 | 60.0° | 59.9° |
| C8 | N1 | C7 | N4 | 0.1° | 179.7° |
| C8 | N1 | C7 | H1 | 180.0° | 179.7° |
| C8 | N1 | C7 | N | 178.1° | 0.3° |
| N1 | C8 | C11 | H16 | 2.2° | 0.1° |
| N1 | C8 | C9 | H17 | 2.1° | 0.3° |
| C2 | C1 | C12 | N4 | 175.5° | 179.7° |
| C1 | C2 | C3 | H12 | 180.0° | 180.0° |
| C2 | C1 | C12 | C5 | 2.4° | 0.3° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C1 | C2 | C3 | C13 | 174.7° | 180.0° |
| C1 | C12 | N4 | C5 | 177.8° | 180.0° |
| C1 | C12 | N4 | C7 | 177.5° | 180.0° |
| C12 | C1 | C2 | C3 | 1.9° | 0.2° |
| C1 | C12 | C5 | C4 | 0.3° | 0.1° |
| C1 | C12 | C5 | C6 | 177.0° | 180.0° |
| C12 | C1 | C2 | H12 | 178.1° | 179.7° |
| C12 | N4 | C7 | N1 | 177.8° | 180.0° |
| C12 | N4 | C7 | N | 0.1° | 0.0° |
| N4 | C12 | C5 | C4 | 177.5° | 179.9° |
| N4 | C12 | C5 | C6 | 0.8° | 0.0° |
| N4 | C7 | N1 | N | 177.9° | 180.0° |
| C7 | N4 | C12 | C5 | 0.3° | 0.0° |
| N4 | C7 | N | C6 | 0.4° | 0.0° |
| N4 | C7 | N1 | H1 | 179.8° | 0.0° |
| N1 | C7 | N | C6 | 178.0° | 180.0° |
| C2 | C3 | C13 | C18 | 50.4° | 179.8° |
| C2 | C3 | C4 | C13 | 175.4° | 179.9° |
| C2 | C3 | C4 | C5 | 2.8° | 0.3° |
| C2 | C3 | C13 | C14 | 133.2° | 0.0° |
| C2 | C3 | C4 | H2 | 177.1° | 180.0° |
| C12 | C5 | C4 | C3 | 2.3° | 0.2° |
| C12 | C5 | C4 | C6 | 176.2° | 179.9° |
| C12 | C5 | C6 | N | 1.1° | 0.0° |
| C12 | C5 | C4 | H2 | 177.7° | 180.0° |
| C12 | C5 | C6 | H3 | 178.9° | 180.0° |
| C7 | N | C6 | C5 | 0.9° | 0.0° |
| N | C7 | N1 | H1 | 1.9° | 180.0° |
| C7 | N | C6 | H3 | 179.1° | 180.0° |
| C17 | C18 | C13 | H11 | 180.0° | 180.0° |
| C17 | C18 | C13 | C3 | 174.1° | 179.7° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 2.5° | 0.0° |
| C18 | C17 | C16 | O1 | 176.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C13 | C3 | C4 | 134.3° | 0.3° |
| C18 | C13 | C3 | C14 | 176.4° | 179.7° |
| C13 | C18 | C17 | C16 | 1.2° | 0.0° |
| C18 | C13 | C14 | C15 | 2.3° | 0.1° |
| C13 | C18 | C17 | H8 | 178.7° | 180.0° |
| C18 | C13 | C14 | H10 | 177.7° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 173.9° | 179.7° |
| C4 | C3 | C13 | C14 | 42.1° | 179.9° |
| C4 | C3 | C2 | H12 | 179.3° | 179.9° |
| C13 | C3 | C4 | C5 | 172.5° | 179.7° |
| C3 | C13 | C14 | C15 | 174.3° | 179.7° |
| C13 | C3 | C4 | H2 | 7.5° | 0.0° |
| C3 | C13 | C14 | H10 | 5.7° | 0.3° |
| C3 | C13 | C18 | H11 | 5.9° | 0.3° |
| C13 | C3 | C2 | H12 | 5.3° | 0.0° |
| C4 | C5 | C6 | N | 177.5° | 179.9° |
| C4 | C5 | C6 | H3 | 2.6° | 0.0° |
| C5 | C6 | N | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | H2 | 6.1° | 0.0° |
| C17 | C16 | O1 | C15 | 176.5° | 180.0° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H7 | 179.6° | 179.9° |
| C17 | C16 | O1 | H9 | 180.0° | 90.0° |
| C16 | C17 | C18 | H11 | 178.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.1° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | H7 | 179.1° | 180.0° |
| C14 | C13 | C18 | H11 | 177.5° | 180.0° |
| O1 | C16 | C15 | C14 | 177.0° | 180.0° |
| O1 | C16 | C15 | H7 | 3.0° | 0.0° |
| O1 | C16 | C17 | H8 | 3.2° | 0.0° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C15 | C16 | C17 | H8 | 179.8° | 180.0° |
| C15 | C16 | O1 | H9 | 3.5° | 89.9° |
| C16 | C15 | C14 | H10 | 179.2° | 180.0° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H7 | C15 | C14 | H10 | 0.9° | 0.0° |
| H8 | C17 | C18 | H11 | 1.3° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.1° |
