A1IA7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.48Å | |
| C12 | N | sing | 1.36Å | 1.39Å | |
| N | C13 | sing | 1.35Å | 1.38Å | |
| O | C13 | doub | 1.22Å | 1.23Å | |
| C13 | C14 | sing | 1.47Å | 1.45Å | |
| C14 | C15 | doub | 1.39Å | 1.36Å | |
| N1 | C15 | sing | 1.34Å | 1.39Å | |
| C12 | N1 | doub | 1.31Å | 1.33Å | |
| C15 | C16 | sing | 1.48Å | 1.50Å | |
| C16 | O1 | doub | 1.21Å | 1.24Å | |
| O2 | C16 | sing | 1.35Å | 1.32Å | |
| O3 | C14 | sing | 1.36Å | 1.35Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.3° | 120.1° |
| C1 | C | C5 | 119.8° | 120.2° |
| C | C1 | H2 | 119.9° | 120.0° |
| C1 | C | H1 | 120.1° | 119.9° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C2 | C1 | H2 | 119.9° | 119.9° |
| C1 | C2 | H3 | 119.6° | 120.0° |
| C2 | C3 | C4 | 118.1° | 119.8° |
| C2 | C3 | C6 | 121.0° | 120.1° |
| C3 | C2 | H3 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C4 | C3 | C6 | 120.9° | 120.1° |
| C3 | C4 | H4 | 119.6° | 120.1° |
| C4 | C5 | C | 120.3° | 120.2° |
| C5 | C4 | H4 | 119.6° | 120.1° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C | C5 | H5 | 119.8° | 119.9° |
| C5 | C | H1 | 120.1° | 119.9° |
| C3 | C6 | C7 | 121.1° | 120.0° |
| C3 | C6 | C11 | 121.1° | 120.0° |
| C6 | C7 | C8 | 121.2° | 120.1° |
| C7 | C6 | C11 | 117.8° | 120.0° |
| C6 | C7 | H6 | 119.4° | 120.0° |
| C7 | C8 | C9 | 120.6° | 119.9° |
| C8 | C7 | H6 | 119.4° | 119.9° |
| C7 | C8 | H7 | 119.7° | 120.1° |
| C8 | C9 | C10 | 118.5° | 120.0° |
| C8 | C9 | C12 | 121.0° | 120.0° |
| C9 | C8 | H7 | 119.7° | 120.0° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C10 | C9 | C12 | 120.5° | 120.0° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| C10 | C11 | C6 | 121.2° | 120.0° |
| C11 | C10 | H8 | 119.6° | 120.0° |
| C10 | C11 | H9 | 119.4° | 120.0° |
| C6 | C11 | H9 | 119.4° | 120.0° |
| C9 | C12 | N | 117.1° | 118.9° |
| C9 | C12 | N1 | 119.9° | 118.8° |
| C12 | N | C13 | 123.9° | 120.0° |
| N | C12 | N1 | 123.0° | 122.3° |
| C12 | N | H | 118.1° | 120.0° |
| N | C13 | O | 120.5° | 121.0° |
| N | C13 | C14 | 113.5° | 118.1° |
| C13 | N | H | 118.1° | 120.0° |
| O | C13 | C14 | 126.0° | 120.9° |
| C13 | C14 | C15 | 119.6° | 117.9° |
| C13 | C14 | O3 | 117.7° | 121.1° |
| C14 | C15 | N1 | 125.3° | 119.6° |
| C14 | C15 | C16 | 117.1° | 120.2° |
| C15 | C14 | O3 | 122.7° | 121.0° |
| C15 | N1 | C12 | 114.8° | 122.1° |
| N1 | C15 | C16 | 117.6° | 120.2° |
| C15 | C16 | O1 | 121.4° | 120.0° |
| C15 | C16 | O2 | 115.2° | 120.0° |
| O1 | C16 | O2 | 123.4° | 120.0° |
| C16 | O2 | H10 | 109.5° | 117.0° |
| C14 | O3 | H11 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H2 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C | C5 | C4 | 0.1° | 0.6° |
| C1 | C | C5 | H1 | 180.0° | 179.4° |
| C | C1 | C2 | H3 | 180.0° | 179.8° |
| C1 | C | C5 | H5 | 179.9° | 179.7° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C | C5 | 0.1° | 0.6° |
| C1 | C2 | C3 | C6 | 179.9° | 180.0° |
| C2 | C1 | C | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | C6 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C6 | C7 | 16.5° | 180.0° |
| C2 | C3 | C6 | C11 | 163.2° | 0.6° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 0.1° | 0.3° |
| C4 | C3 | C6 | C7 | 163.6° | 0.0° |
| C4 | C3 | C6 | C11 | 16.6° | 179.4° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | C6 | 180.0° | 180.0° |
| C4 | C5 | C | H1 | 179.9° | 180.0° |
| C5 | C | C1 | H2 | 179.9° | 179.7° |
| C | C5 | C4 | H4 | 179.9° | 179.7° |
| C3 | C6 | C7 | C11 | 179.8° | 179.4° |
| C3 | C6 | C7 | C8 | 179.8° | 180.0° |
| C3 | C6 | C11 | C10 | 179.9° | 180.0° |
| C6 | C3 | C2 | H3 | 0.1° | 0.0° |
| C3 | C6 | C7 | H6 | 0.1° | 0.4° |
| C3 | C6 | C11 | H9 | 0.1° | 0.3° |
| C6 | C3 | C4 | H4 | 0.1° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.6° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C6 | C11 | C10 | 0.1° | 0.6° |
| C6 | C7 | C8 | H7 | 179.9° | 179.7° |
| C7 | C6 | C11 | H9 | 179.9° | 179.7° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C6 | C11 | 0.1° | 0.6° |
| C7 | C8 | C9 | C12 | 179.8° | 180.0° |
| C8 | C9 | C10 | C12 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C12 | N | 166.9° | 180.0° |
| C8 | C9 | C12 | N1 | 12.9° | 0.3° |
| C9 | C8 | C7 | H6 | 179.9° | 180.0° |
| C8 | C9 | C10 | H8 | 179.8° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.2° | 0.3° |
| C10 | C9 | C12 | N | 12.8° | 0.0° |
| C10 | C9 | C12 | N1 | 167.5° | 179.8° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C9 | C10 | C11 | H9 | 179.8° | 180.0° |
| C10 | C11 | C6 | H9 | 180.0° | 179.7° |
| C11 | C10 | C9 | C12 | 179.8° | 180.0° |
| C11 | C6 | C7 | H6 | 179.9° | 179.8° |
| C6 | C11 | C10 | H8 | 179.8° | 179.8° |
| C9 | C12 | N | N1 | 179.7° | 179.7° |
| C9 | C12 | N | C13 | 180.0° | 180.0° |
| C9 | C12 | N1 | C15 | 179.8° | 179.9° |
| C12 | C9 | C8 | H7 | 0.3° | 0.0° |
| C12 | C9 | C10 | H8 | 0.2° | 0.1° |
| C9 | C12 | N | H | 0.0° | 0.1° |
| C12 | N | C13 | H | 180.0° | 180.0° |
| C12 | N | C13 | O | 179.9° | 179.7° |
| C12 | N | C13 | C14 | 0.1° | 0.0° |
| N | C12 | N1 | C15 | 0.1° | 0.2° |
| N | C13 | O | C14 | 179.9° | 179.7° |
| N | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | N | C12 | N1 | 0.2° | 0.3° |
| N | C13 | C14 | O3 | 180.0° | 179.7° |
| O | C13 | C14 | C15 | 179.9° | 180.0° |
| O | C13 | C14 | O3 | 0.0° | 0.0° |
| O | C13 | N | H | 0.1° | 0.3° |
| C13 | C14 | C15 | O3 | 179.9° | 180.0° |
| C13 | C14 | C15 | N1 | 0.2° | 0.3° |
| C13 | C14 | C15 | C16 | 179.9° | 180.0° |
| C13 | C14 | O3 | H11 | 164.1° | 0.0° |
| C14 | C13 | N | H | 179.8° | 180.0° |
| C14 | C15 | N1 | C16 | 179.7° | 179.7° |
| C14 | C15 | N1 | C12 | 0.1° | 0.1° |
| C14 | C15 | C16 | O1 | 45.3° | 0.0° |
| C14 | C15 | C16 | O2 | 134.5° | 180.0° |
| C15 | C14 | O3 | H11 | 15.8° | 180.0° |
| N1 | C15 | C16 | O1 | 134.9° | 179.7° |
| N1 | C15 | C16 | O2 | 45.3° | 0.3° |
| N1 | C15 | C14 | O3 | 179.9° | 179.7° |
| C12 | N1 | C15 | C16 | 179.8° | 179.8° |
| N1 | C12 | N | H | 179.8° | 179.8° |
| C15 | C16 | O1 | O2 | 179.8° | 180.0° |
| C16 | C15 | C14 | O3 | 0.2° | 0.1° |
| C15 | C16 | O2 | H10 | 179.8° | 180.0° |
| O1 | C16 | O2 | H10 | 0.0° | 0.0° |
| H2 | C1 | C2 | H3 | 0.0° | 0.0° |
| H2 | C1 | C | H1 | 0.1° | 0.3° |
| H6 | C7 | C8 | H7 | 0.1° | 0.0° |
| H8 | C10 | C11 | H9 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C | H1 | 0.1° | 0.3° |
