A1IHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C12 | sing | 1.36Å | 1.40Å | |
| O | C13 | sing | 1.36Å | 1.40Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | N | sing | 1.37Å | 1.40Å | Aromatic |
| C20 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N2 | C8 | sing | 1.46Å | 1.45Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C | N | sing | 1.38Å | 1.39Å | Aromatic |
| C | C7 | sing | 1.42Å | 1.48Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| N | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O | C13 | 121.1° | 118.0° |
| O | C12 | C11 | 118.2° | 120.0° |
| O | C12 | C19 | 121.8° | 120.1° |
| O | C13 | C14 | 117.9° | 120.0° |
| O | C13 | C18 | 121.6° | 120.0° |
| C13 | C14 | C15 | 119.3° | 119.9° |
| C14 | C13 | C18 | 120.5° | 119.9° |
| C13 | C14 | H7 | 120.4° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.1° |
| C15 | C14 | H7 | 120.4° | 120.0° |
| C14 | C15 | H8 | 119.8° | 120.0° |
| C12 | C11 | C10 | 119.8° | 119.9° |
| C11 | C12 | C19 | 119.9° | 119.9° |
| C12 | C11 | H6 | 120.1° | 120.0° |
| C11 | C10 | C9 | 121.1° | 120.0° |
| C11 | C10 | H5 | 119.4° | 120.0° |
| C10 | C11 | H6 | 120.1° | 120.0° |
| C12 | C19 | C20 | 119.6° | 120.0° |
| C12 | C19 | H10 | 120.2° | 120.1° |
| C13 | C18 | C17 | 119.4° | 119.9° |
| C13 | C18 | H16 | 120.3° | 120.1° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C16 | C15 | H8 | 119.8° | 119.9° |
| C15 | C16 | H9 | 120.0° | 119.9° |
| C6 | N1 | C1 | 105.0° | 109.8° |
| N1 | C6 | C | 112.3° | 108.2° |
| N1 | C6 | H12 | 123.9° | 125.9° |
| N1 | C1 | C2 | 131.1° | 131.8° |
| N1 | C1 | N | 110.9° | 108.6° |
| C10 | C9 | C20 | 118.5° | 120.1° |
| C10 | C9 | C8 | 119.8° | 119.9° |
| C9 | C10 | H5 | 119.5° | 120.0° |
| C19 | C20 | C9 | 121.2° | 120.1° |
| C20 | C19 | H10 | 120.2° | 120.0° |
| C19 | C20 | H11 | 119.4° | 120.0° |
| C6 | C | N | 104.9° | 106.4° |
| C6 | C | C7 | 132.7° | 126.7° |
| C | C6 | H12 | 123.9° | 125.9° |
| C1 | C2 | C3 | 119.4° | 119.3° |
| C2 | C1 | N | 117.9° | 119.6° |
| C1 | C2 | H1 | 120.3° | 120.4° |
| C2 | C3 | C4 | 120.9° | 119.6° |
| C3 | C2 | H1 | 120.3° | 120.3° |
| C2 | C3 | H2 | 119.5° | 120.2° |
| C1 | N | C | 106.9° | 107.0° |
| C1 | N | C5 | 122.0° | 120.6° |
| C20 | C9 | C8 | 121.5° | 120.0° |
| C9 | C20 | H11 | 119.4° | 119.9° |
| C9 | C8 | N2 | 115.0° | 109.5° |
| C9 | C8 | H3 | 108.1° | 109.4° |
| C9 | C8 | H4 | 108.1° | 109.5° |
| C8 | N2 | C7 | 122.6° | 120.0° |
| N2 | C8 | H3 | 108.1° | 109.4° |
| N2 | C8 | H4 | 108.0° | 109.5° |
| C8 | N2 | H15 | 118.7° | 120.0° |
| N2 | C7 | C | 113.7° | 120.0° |
| N2 | C7 | O1 | 124.1° | 120.0° |
| C7 | N2 | H15 | 118.7° | 120.0° |
| N | C | C7 | 122.2° | 126.8° |
| C | N | C5 | 131.1° | 132.4° |
| C | C7 | O1 | 122.2° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C4 | C3 | H2 | 119.6° | 120.2° |
| C3 | C4 | H14 | 119.9° | 120.0° |
| N | C5 | C4 | 119.5° | 120.6° |
| N | C5 | H13 | 120.3° | 119.7° |
| C18 | C17 | C16 | 120.3° | 120.1° |
| C17 | C18 | H16 | 120.3° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C16 | H9 | 120.0° | 120.0° |
| C16 | C17 | H17 | 119.8° | 119.9° |
| C4 | C5 | H13 | 120.2° | 119.7° |
| C5 | C4 | H14 | 119.9° | 119.9° |
| H3 | C8 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O | C13 | C14 | 168.7° | 112.9° |
| O | C12 | C11 | C19 | 175.8° | 179.9° |
| O | C12 | C11 | C10 | 175.9° | 179.9° |
| C12 | O | C13 | C18 | 14.5° | 67.4° |
| O | C12 | C19 | C20 | 175.4° | 179.8° |
| O | C12 | C11 | H6 | 4.1° | 0.0° |
| O | C12 | C19 | H10 | 4.6° | 0.1° |
| O | C13 | C14 | C18 | 176.8° | 179.7° |
| O | C13 | C14 | C15 | 175.4° | 179.7° |
| C13 | O | C12 | C11 | 98.9° | 6.2° |
| C13 | O | C12 | C19 | 85.4° | 173.9° |
| O | C13 | C18 | C17 | 175.4° | 179.7° |
| O | C13 | C14 | H7 | 4.6° | 0.2° |
| O | C13 | C18 | H16 | 4.6° | 0.3° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C18 | C17 | 1.3° | 0.0° |
| C13 | C14 | C15 | H8 | 179.4° | 180.0° |
| C14 | C13 | C18 | H16 | 178.7° | 180.0° |
| C15 | C14 | C13 | C18 | 1.4° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H9 | 179.8° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C11 | C12 | C19 | C20 | 0.2° | 0.3° |
| C12 | C11 | C10 | H5 | 179.6° | 180.0° |
| C11 | C12 | C19 | H10 | 179.8° | 180.0° |
| C10 | C11 | C12 | C19 | 0.1° | 0.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C20 | 1.2° | 0.3° |
| C11 | C10 | C9 | C8 | 173.2° | 180.0° |
| C12 | C19 | C20 | H10 | 180.0° | 179.7° |
| C12 | C19 | C20 | C9 | 1.1° | 0.5° |
| C19 | C12 | C11 | H6 | 179.9° | 179.9° |
| C12 | C19 | C20 | H11 | 178.9° | 180.0° |
| C13 | C18 | C17 | H16 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.4° | 0.1° |
| C18 | C13 | C14 | H7 | 178.6° | 179.9° |
| C13 | C18 | C17 | H17 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H7 | 179.4° | 179.9° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| N1 | C6 | C | H12 | 180.0° | 179.7° |
| C6 | N1 | C1 | C2 | 177.3° | 179.7° |
| C6 | N1 | C1 | N | 0.5° | 0.0° |
| N1 | C6 | C | N | 1.2° | 0.3° |
| N1 | C6 | C | C7 | 173.4° | 180.0° |
| C1 | N1 | C6 | C | 0.5° | 0.2° |
| N1 | C1 | C2 | N | 177.6° | 179.7° |
| N1 | C1 | C2 | C3 | 177.6° | 179.7° |
| N1 | C1 | N | C | 1.2° | 0.2° |
| N1 | C1 | N | C5 | 179.8° | 179.7° |
| N1 | C1 | C2 | H1 | 2.4° | 0.4° |
| C1 | N1 | C6 | H12 | 179.5° | 179.9° |
| C10 | C9 | C20 | C19 | 1.6° | 0.6° |
| C10 | C9 | C20 | C8 | 174.3° | 179.7° |
| C10 | C9 | C8 | N2 | 136.0° | 90.0° |
| C10 | C9 | C8 | H3 | 103.2° | 150.0° |
| C10 | C9 | C8 | H4 | 15.2° | 30.0° |
| C9 | C10 | C11 | H6 | 179.6° | 179.9° |
| C10 | C9 | C20 | H11 | 178.5° | 179.9° |
| C19 | C20 | C9 | H11 | 180.0° | 179.5° |
| C19 | C20 | C9 | C8 | 172.8° | 179.8° |
| C6 | C | N | C1 | 1.4° | 0.3° |
| C6 | C | C7 | N2 | 15.5° | 5.0° |
| C6 | C | N | C7 | 175.4° | 179.7° |
| C6 | C | N | C5 | 179.8° | 179.6° |
| C6 | C | C7 | O1 | 166.7° | 174.9° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | N | C | 176.9° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | N | C5 | 1.7° | 0.0° |
| C1 | C2 | C3 | H2 | 178.8° | 180.0° |
| C3 | C2 | C1 | N | 0.0° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H14 | 179.3° | 180.0° |
| C1 | N | C | C5 | 178.4° | 179.9° |
| C1 | N | C | C7 | 173.9° | 180.0° |
| C1 | N | C5 | C4 | 2.2° | 0.1° |
| N | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N | C5 | H13 | 177.8° | 180.0° |
| C20 | C9 | C8 | N2 | 49.7° | 90.3° |
| C20 | C9 | C8 | H3 | 71.1° | 29.7° |
| C20 | C9 | C8 | H4 | 170.5° | 149.7° |
| C20 | C9 | C10 | H5 | 178.8° | 179.8° |
| C9 | C20 | C19 | H10 | 178.9° | 179.7° |
| C9 | C8 | N2 | H3 | 120.8° | 120.0° |
| C9 | C8 | N2 | H4 | 120.8° | 120.0° |
| C9 | C8 | N2 | C7 | 86.6° | 179.9° |
| C9 | C8 | H3 | H4 | 117.5° | 120.0° |
| C8 | C9 | C10 | H5 | 6.8° | 0.1° |
| C8 | C9 | C20 | H11 | 7.2° | 0.3° |
| C9 | C8 | N2 | H15 | 93.4° | 0.1° |
| C8 | N2 | C7 | H15 | 180.0° | 180.0° |
| C8 | N2 | C7 | C | 169.3° | 175.0° |
| C8 | N2 | C7 | O1 | 13.0° | 5.1° |
| N2 | C8 | H3 | H4 | 117.4° | 120.0° |
| N2 | C7 | C | N | 158.4° | 175.4° |
| N2 | C7 | C | O1 | 177.8° | 179.9° |
| C7 | N2 | C8 | H3 | 34.3° | 60.0° |
| C7 | N2 | C8 | H4 | 152.6° | 60.0° |
| N | C | C7 | O1 | 19.4° | 4.7° |
| C | N | C5 | C4 | 175.9° | 180.0° |
| N | C | C6 | H12 | 178.8° | 180.0° |
| C | N | C5 | H13 | 4.1° | 0.1° |
| C7 | C | N | C5 | 4.4° | 0.1° |
| C7 | C | C6 | H12 | 6.6° | 0.3° |
| C | C7 | N2 | H15 | 10.7° | 5.0° |
| C3 | C4 | C5 | N | 1.1° | 0.0° |
| C3 | C4 | C5 | H14 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 178.9° | 180.0° |
| C3 | C4 | C5 | H13 | 179.0° | 180.0° |
| N | C5 | C4 | H13 | 180.0° | 179.9° |
| N | C5 | C4 | H14 | 179.0° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | H9 | 179.7° | 179.9° |
| O1 | C7 | N2 | H15 | 167.0° | 174.9° |
| C17 | C16 | C15 | H8 | 179.8° | 180.0° |
| C16 | C17 | C18 | H16 | 179.6° | 180.0° |
| C5 | C4 | C3 | H2 | 179.3° | 180.0° |
| H1 | C2 | C3 | H2 | 1.2° | 0.0° |
| H2 | C3 | C4 | H14 | 0.7° | 0.0° |
| H3 | C8 | N2 | H15 | 145.8° | 120.0° |
| H4 | C8 | N2 | H15 | 27.4° | 120.0° |
| H5 | C10 | C11 | H6 | 0.4° | 0.0° |
| H7 | C14 | C15 | H8 | 0.6° | 0.1° |
| H8 | C15 | C16 | H9 | 0.2° | 0.0° |
| H9 | C16 | C17 | H17 | 0.3° | 0.0° |
| H10 | C19 | C20 | H11 | 1.1° | 0.2° |
| H13 | C5 | C4 | H14 | 1.0° | 0.0° |
| H16 | C18 | C17 | H17 | 0.5° | 0.0° |
