A1AQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.40Å | 1.45Å | |
| N3 | C2 | sing | 1.35Å | 1.45Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | O21 | doub | 1.21Å | 1.18Å | |
| C7 | S10 | sing | 1.76Å | 1.82Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| S10 | C11 | sing | 1.76Å | 1.82Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.37Å | Aromatic |
| N15 | C14 | sing | 1.39Å | 1.45Å | |
| C20 | C19 | doub | 1.36Å | 1.43Å | Aromatic |
| N13 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| N13 | C18 | sing | 1.38Å | 1.31Å | Aromatic |
| C14 | N16 | doub | 1.32Å | 1.31Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.36Å | Aromatic |
| N16 | N17 | sing | 1.29Å | 1.33Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C4 | 120.1° | 120.0° |
| C9 | C8 | C7 | 119.8° | 120.0° |
| C9 | C8 | H8 | 120.1° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C9 | C4 | N3 | 118.9° | 120.0° |
| C9 | C4 | C5 | 120.1° | 120.0° |
| C4 | C9 | H9 | 119.9° | 120.0° |
| C8 | C7 | S10 | 119.5° | 120.0° |
| C8 | C7 | C6 | 120.2° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.1° |
| C4 | N3 | C2 | 122.8° | 120.0° |
| N3 | C4 | C5 | 121.1° | 120.0° |
| C4 | N3 | H12 | 118.6° | 120.0° |
| N3 | C2 | C1 | 119.5° | 120.0° |
| N3 | C2 | O21 | 120.7° | 120.0° |
| C2 | N3 | H12 | 118.6° | 120.0° |
| C1 | C2 | O21 | 119.8° | 120.0° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H1 | 120.1° | 120.0° |
| S10 | C7 | C6 | 120.3° | 120.0° |
| C7 | S10 | C11 | 110.3° | 103.0° |
| C7 | C6 | C5 | 119.9° | 120.0° |
| C7 | C6 | H2 | 120.0° | 120.0° |
| S10 | C11 | N12 | 119.8° | 119.6° |
| S10 | C11 | C20 | 120.8° | 119.6° |
| C6 | C5 | H1 | 120.1° | 120.0° |
| C5 | C6 | H2 | 120.0° | 120.0° |
| N12 | C11 | C20 | 119.4° | 120.8° |
| C11 | N12 | N13 | 122.5° | 120.5° |
| C11 | C20 | C19 | 118.3° | 120.2° |
| C11 | C20 | H7 | 120.9° | 119.9° |
| N12 | N13 | C14 | 131.1° | 134.0° |
| N12 | N13 | C18 | 122.1° | 120.1° |
| N15 | C14 | N13 | 125.7° | 126.3° |
| N15 | C14 | N16 | 125.9° | 126.3° |
| C14 | N15 | H10 | 109.5° | 120.0° |
| C14 | N15 | H11 | 109.5° | 120.0° |
| C20 | C19 | C18 | 118.0° | 119.1° |
| C20 | C19 | H3 | 121.0° | 120.5° |
| C19 | C20 | H7 | 120.8° | 119.9° |
| C14 | N13 | C18 | 106.8° | 105.9° |
| N13 | C14 | N16 | 108.4° | 107.4° |
| N13 | C18 | C19 | 119.5° | 119.2° |
| N13 | C18 | N17 | 108.0° | 106.9° |
| C14 | N16 | N17 | 108.1° | 110.2° |
| C19 | C18 | N17 | 132.5° | 133.8° |
| C18 | C19 | H3 | 121.0° | 120.4° |
| C18 | N17 | N16 | 108.8° | 109.6° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H10 | N15 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C4 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C4 | N3 | 179.9° | 179.7° |
| C8 | C9 | C4 | C5 | 0.4° | 0.1° |
| C9 | C8 | C7 | S10 | 179.6° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C4 | C9 | C8 | C7 | 0.3° | 0.1° |
| C9 | C4 | N3 | C5 | 179.5° | 179.6° |
| C9 | C4 | N3 | C2 | 147.3° | 33.4° |
| C9 | C4 | C5 | C6 | 0.4° | 0.1° |
| C9 | C4 | C5 | H1 | 179.6° | 180.0° |
| C4 | C9 | C8 | H8 | 179.7° | 180.0° |
| C9 | C4 | N3 | H12 | 32.7° | 146.7° |
| C8 | C7 | S10 | C6 | 179.3° | 179.9° |
| C8 | C7 | S10 | C11 | 104.1° | 85.2° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H2 | 179.6° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C4 | N3 | C2 | H12 | 180.0° | 179.9° |
| C4 | N3 | C2 | C1 | 179.9° | 174.6° |
| C4 | N3 | C2 | O21 | 0.2° | 5.1° |
| N3 | C4 | C5 | C6 | 179.9° | 179.7° |
| N3 | C4 | C5 | H1 | 0.1° | 0.3° |
| N3 | C4 | C9 | H9 | 0.1° | 0.3° |
| N3 | C2 | C1 | O21 | 179.7° | 179.7° |
| C2 | N3 | C4 | C5 | 33.2° | 147.0° |
| N3 | C2 | C1 | H4 | 179.7° | 89.6° |
| N3 | C2 | C1 | H5 | 59.7° | 30.3° |
| N3 | C2 | C1 | H6 | 60.3° | 150.3° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 119.9° |
| C1 | C2 | N3 | H12 | 0.1° | 5.5° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 179.5° | 179.9° |
| C5 | C4 | C9 | H9 | 179.7° | 180.0° |
| C5 | C4 | N3 | H12 | 146.8° | 32.9° |
| O21 | C2 | C1 | H4 | 0.0° | 90.0° |
| O21 | C2 | C1 | H5 | 120.0° | 150.0° |
| O21 | C2 | C1 | H6 | 120.0° | 30.1° |
| O21 | C2 | N3 | H12 | 179.7° | 174.9° |
| S10 | C7 | C6 | C5 | 179.7° | 180.0° |
| C7 | S10 | C11 | N12 | 162.7° | 5.0° |
| C7 | S10 | C11 | C20 | 17.6° | 175.0° |
| S10 | C7 | C6 | H2 | 0.3° | 0.1° |
| S10 | C7 | C8 | H8 | 0.3° | 0.1° |
| C6 | C7 | S10 | C11 | 76.5° | 94.8° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| S10 | C11 | N12 | C20 | 179.6° | 180.0° |
| S10 | C11 | N12 | N13 | 179.9° | 180.0° |
| S10 | C11 | C20 | C19 | 179.9° | 180.0° |
| S10 | C11 | C20 | H7 | 0.1° | 0.0° |
| N12 | C11 | C20 | C19 | 0.3° | 0.0° |
| C11 | N12 | N13 | C14 | 180.0° | 180.0° |
| C11 | N12 | N13 | C18 | 0.1° | 0.1° |
| N12 | C11 | C20 | H7 | 179.7° | 180.0° |
| C20 | C11 | N12 | N13 | 0.3° | 0.0° |
| C11 | C20 | C19 | H7 | 180.0° | 180.0° |
| C11 | C20 | C19 | C18 | 0.1° | 0.0° |
| C11 | C20 | C19 | H3 | 179.9° | 180.0° |
| N12 | N13 | C14 | N15 | 0.1° | 0.3° |
| N12 | N13 | C14 | C18 | 179.9° | 179.9° |
| N12 | N13 | C14 | N16 | 179.8° | 179.9° |
| N12 | N13 | C18 | C19 | 0.0° | 0.1° |
| N12 | N13 | C18 | N17 | 179.9° | 179.9° |
| N15 | C14 | N13 | N16 | 179.9° | 179.7° |
| N15 | C14 | N13 | C18 | 180.0° | 179.7° |
| N15 | C14 | N16 | N17 | 180.0° | 179.8° |
| C14 | N15 | H10 | H11 | 120.0° | 180.0° |
| C20 | C19 | C18 | N13 | 0.0° | 0.0° |
| C20 | C19 | C18 | H3 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 179.9° | 180.0° |
| C14 | N13 | C18 | C19 | 179.9° | 180.0° |
| C14 | N13 | C18 | N17 | 0.0° | 0.0° |
| N13 | C14 | N16 | N17 | 0.1° | 0.0° |
| N13 | C14 | N15 | H10 | 179.9° | 179.7° |
| N13 | C14 | N15 | H11 | 59.9° | 0.3° |
| C18 | N13 | C14 | N16 | 0.1° | 0.0° |
| N13 | C18 | C19 | N17 | 179.9° | 180.0° |
| N13 | C18 | N17 | N16 | 0.1° | 0.0° |
| N13 | C18 | C19 | H3 | 180.0° | 179.9° |
| C14 | N16 | N17 | C18 | 0.1° | 0.0° |
| N16 | C14 | N15 | H10 | 0.0° | 0.1° |
| N16 | C14 | N15 | H11 | 120.0° | 180.0° |
| C19 | C18 | N17 | N16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H7 | 179.9° | 180.0° |
| N17 | C18 | C19 | H3 | 0.1° | 0.1° |
| H1 | C5 | C6 | H2 | 0.4° | 0.0° |
| H3 | C19 | C20 | H7 | 0.1° | 0.1° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 0.3° | 0.1° |
