9IS
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 | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.38Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.38Å | |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | N | sing | 1.40Å | 1.39Å | |
| C10 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C11 | sing | 1.38Å | 1.36Å | |
| C15 | C12 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C16 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.2° | 117.0° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H6 | 109.5° | 109.4° |
| O | C | H7 | 109.5° | 109.5° |
| O | C1 | C2 | 123.6° | 120.0° |
| O | C1 | C4 | 115.9° | 120.0° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | C4 | 120.5° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | C6 | 119.6° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | H8 | 120.2° | 120.0° |
| C1 | C4 | C5 | 120.0° | 120.0° |
| C1 | C4 | H3 | 120.0° | 120.0° |
| C3 | C6 | C5 | 120.4° | 120.0° |
| C3 | C6 | O1 | 122.0° | 120.1° |
| C6 | C3 | H8 | 120.2° | 119.9° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 120.1° | 120.0° |
| C5 | C6 | O1 | 117.5° | 120.0° |
| C6 | C5 | H4 | 120.1° | 120.0° |
| C6 | O1 | C7 | 119.3° | 118.0° |
| C9 | C8 | C7 | 119.5° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | H11 | 119.8° | 120.0° |
| C9 | C8 | H12 | 120.2° | 120.0° |
| C8 | C7 | O1 | 121.8° | 120.0° |
| C8 | C7 | C18 | 120.3° | 120.1° |
| C7 | C8 | H12 | 120.2° | 120.0° |
| O1 | C7 | C18 | 117.4° | 119.9° |
| C9 | C10 | N | 118.4° | 120.0° |
| C9 | C10 | C17 | 119.1° | 120.0° |
| C10 | C9 | H11 | 119.8° | 120.1° |
| C7 | C18 | C17 | 120.0° | 120.0° |
| C7 | C18 | H9 | 120.0° | 120.0° |
| N | C10 | C17 | 122.0° | 120.0° |
| C10 | N | C11 | 130.1° | 120.0° |
| C10 | N | H13 | 115.0° | 120.0° |
| C10 | C17 | C18 | 120.4° | 120.0° |
| C10 | C17 | H10 | 119.8° | 120.0° |
| C17 | C18 | H9 | 120.0° | 120.0° |
| C18 | C17 | H10 | 119.8° | 120.0° |
| N | C11 | C12 | 120.2° | 120.9° |
| N | C11 | N3 | 118.7° | 120.8° |
| C11 | N | H13 | 114.9° | 120.0° |
| C12 | C15 | C14 | 106.5° | 106.8° |
| C15 | C12 | C11 | 138.4° | 135.1° |
| C15 | C12 | C13 | 106.9° | 106.2° |
| C12 | C15 | H16 | 126.8° | 126.7° |
| C15 | C14 | N1 | 110.3° | 109.8° |
| C15 | C14 | H15 | 124.8° | 125.1° |
| C14 | C15 | H16 | 126.8° | 126.6° |
| C12 | C11 | N3 | 121.1° | 118.3° |
| C11 | C12 | C13 | 114.7° | 118.7° |
| C11 | N3 | C16 | 117.2° | 121.0° |
| C12 | C13 | N1 | 108.2° | 107.1° |
| C12 | C13 | N2 | 125.8° | 118.6° |
| C14 | N1 | C13 | 108.1° | 110.0° |
| C14 | N1 | H1 | 125.9° | 125.0° |
| N1 | C14 | H15 | 124.8° | 125.0° |
| N3 | C16 | N2 | 128.8° | 122.7° |
| N3 | C16 | H14 | 115.6° | 118.6° |
| N1 | C13 | N2 | 126.0° | 134.3° |
| C13 | N1 | H1 | 125.9° | 125.0° |
| C13 | N2 | C16 | 112.4° | 120.7° |
| N2 | C16 | H14 | 115.6° | 118.6° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.4° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 10.5° | 180.0° |
| C | O | C1 | C4 | 169.6° | 0.0° |
| O | C | H5 | H6 | 120.0° | 120.0° |
| O | C | H5 | H7 | 120.0° | 120.0° |
| O | C | H6 | H7 | 120.0° | 119.9° |
| O | C1 | C2 | C4 | 180.0° | 180.0° |
| O | C1 | C2 | C3 | 180.0° | 180.0° |
| O | C1 | C4 | C5 | 178.3° | 180.0° |
| O | C1 | C2 | H2 | 0.0° | 0.2° |
| O | C1 | C4 | H3 | 1.7° | 0.0° |
| C1 | O | C | H5 | 180.0° | 60.0° |
| C1 | O | C | H6 | 60.0° | 60.1° |
| C1 | O | C | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C6 | 1.9° | 0.0° |
| C2 | C1 | C4 | C5 | 1.6° | 0.0° |
| C2 | C1 | C4 | H3 | 178.4° | 180.0° |
| C1 | C2 | C3 | H8 | 178.1° | 180.0° |
| C3 | C2 | C1 | C4 | 0.0° | 0.0° |
| C2 | C3 | C6 | H8 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 2.1° | 0.0° |
| C2 | C3 | C6 | O1 | 174.4° | 180.0° |
| C1 | C4 | C5 | H3 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 1.3° | 0.0° |
| C4 | C1 | C2 | H2 | 180.0° | 179.8° |
| C1 | C4 | C5 | H4 | 178.6° | 180.0° |
| C3 | C6 | C5 | C4 | 0.5° | 0.0° |
| C3 | C6 | C5 | O1 | 176.7° | 180.0° |
| C3 | C6 | O1 | C7 | 96.3° | 178.7° |
| C6 | C3 | C2 | H2 | 178.1° | 179.8° |
| C3 | C6 | C5 | H4 | 179.5° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | O1 | 176.1° | 180.0° |
| C5 | C6 | O1 | C7 | 87.1° | 1.3° |
| C6 | C5 | C4 | H3 | 178.7° | 180.0° |
| C5 | C6 | C3 | H8 | 177.9° | 180.0° |
| C6 | O1 | C7 | C8 | 16.6° | 95.2° |
| C6 | O1 | C7 | C18 | 171.2° | 85.0° |
| O1 | C6 | C5 | H4 | 3.8° | 0.0° |
| O1 | C6 | C3 | H8 | 5.6° | 0.0° |
| C9 | C8 | C7 | H12 | 180.0° | 179.5° |
| C9 | C8 | C7 | O1 | 168.9° | 179.7° |
| C8 | C9 | C10 | H11 | 180.0° | 179.8° |
| C9 | C8 | C7 | C18 | 3.2° | 0.5° |
| C8 | C9 | C10 | N | 174.1° | 179.8° |
| C8 | C9 | C10 | C17 | 1.8° | 0.2° |
| C8 | C7 | O1 | C18 | 172.3° | 179.8° |
| C7 | C8 | C9 | C10 | 2.3° | 0.5° |
| C8 | C7 | C18 | C17 | 0.1° | 0.2° |
| C8 | C7 | C18 | H9 | 180.0° | 179.7° |
| C7 | C8 | C9 | H11 | 177.7° | 179.7° |
| O1 | C7 | C18 | C17 | 172.4° | 180.0° |
| O1 | C7 | C18 | H9 | 7.6° | 0.0° |
| O1 | C7 | C8 | H12 | 11.2° | 0.2° |
| C9 | C10 | N | C17 | 172.0° | 180.0° |
| C9 | C10 | C17 | C18 | 5.1° | 0.0° |
| C9 | C10 | N | C11 | 131.9° | 145.8° |
| C9 | C10 | C17 | H10 | 174.9° | 180.0° |
| C10 | C9 | C8 | H12 | 177.7° | 180.0° |
| C9 | C10 | N | H13 | 48.1° | 34.1° |
| C7 | C18 | C17 | C10 | 4.3° | 0.0° |
| C7 | C18 | C17 | H9 | 180.0° | 180.0° |
| C7 | C18 | C17 | H10 | 175.7° | 180.0° |
| C18 | C7 | C8 | H12 | 176.8° | 180.0° |
| N | C10 | C17 | C18 | 177.1° | 180.0° |
| C10 | N | C11 | H13 | 180.0° | 179.9° |
| C10 | N | C11 | C12 | 173.2° | 174.0° |
| C10 | N | C11 | N3 | 10.6° | 6.0° |
| N | C10 | C17 | H10 | 2.9° | 0.0° |
| N | C10 | C9 | H11 | 5.9° | 0.0° |
| C10 | C17 | C18 | H10 | 180.0° | 179.9° |
| C17 | C10 | N | C11 | 40.2° | 34.2° |
| C10 | C17 | C18 | H9 | 175.8° | 180.0° |
| C17 | C10 | C9 | H11 | 178.1° | 180.0° |
| C17 | C10 | N | H13 | 139.8° | 145.9° |
| N | C11 | C12 | C15 | 2.2° | 0.0° |
| N | C11 | C12 | N3 | 176.2° | 180.0° |
| N | C11 | C12 | C13 | 178.4° | 180.0° |
| N | C11 | N3 | C16 | 179.7° | 179.6° |
| C12 | C15 | C14 | H16 | 180.0° | 179.9° |
| C15 | C12 | C11 | C13 | 176.2° | 179.9° |
| C15 | C12 | C11 | N3 | 173.9° | 180.0° |
| C12 | C15 | C14 | N1 | 0.8° | 0.2° |
| C15 | C12 | C13 | N1 | 0.7° | 0.2° |
| C15 | C12 | C13 | N2 | 177.8° | 179.8° |
| C12 | C15 | C14 | H15 | 179.3° | 179.9° |
| C14 | C15 | C12 | C11 | 176.3° | 180.0° |
| C14 | C15 | C12 | C13 | 0.1° | 0.0° |
| C15 | C14 | N1 | H15 | 180.0° | 180.0° |
| C15 | C14 | N1 | C13 | 1.2° | 0.3° |
| C15 | C14 | N1 | H1 | 178.8° | 179.9° |
| C12 | C11 | N3 | C16 | 3.5° | 0.4° |
| C11 | C12 | C13 | N1 | 178.1° | 179.9° |
| C11 | C12 | C13 | N2 | 0.4° | 0.2° |
| C12 | C11 | N | H13 | 6.8° | 6.1° |
| C11 | C12 | C15 | H16 | 3.6° | 0.1° |
| N3 | C11 | C12 | C13 | 2.3° | 0.0° |
| C11 | N3 | C16 | N2 | 2.4° | 0.6° |
| N3 | C11 | N | H13 | 169.5° | 173.9° |
| C11 | N3 | C16 | H14 | 177.6° | 180.0° |
| C12 | C13 | N1 | C14 | 1.2° | 0.3° |
| C12 | C13 | N1 | N2 | 178.4° | 180.0° |
| C12 | C13 | N2 | C16 | 1.6° | 0.0° |
| C12 | C13 | N1 | H1 | 178.9° | 179.9° |
| C13 | C12 | C15 | H16 | 180.0° | 179.9° |
| C14 | N1 | C13 | H1 | 180.0° | 179.7° |
| C14 | N1 | C13 | N2 | 177.3° | 179.7° |
| N1 | C14 | C15 | H16 | 179.2° | 179.7° |
| N3 | C16 | N2 | C13 | 0.2° | 0.4° |
| N3 | C16 | N2 | H14 | 180.0° | 179.4° |
| N1 | C13 | N2 | C16 | 176.6° | 180.0° |
| C13 | N1 | C14 | H15 | 178.8° | 179.7° |
| N2 | C13 | N1 | H1 | 2.7° | 0.0° |
| C13 | N2 | C16 | H14 | 179.9° | 179.8° |
| H1 | N1 | C14 | H15 | 1.2° | 0.1° |
| H2 | C2 | C3 | H8 | 1.9° | 0.2° |
| H3 | C4 | C5 | H4 | 1.4° | 0.0° |
| H5 | C | H6 | H7 | 119.9° | 120.0° |
| H9 | C18 | C17 | H10 | 4.2° | 0.1° |
| H11 | C9 | C8 | H12 | 2.3° | 0.2° |
| H15 | C14 | C15 | H16 | 0.7° | 0.2° |
