A1A5W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.48Å | |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C15 | doub | 1.22Å | 1.22Å | |
| C9 | S1 | sing | 1.77Å | 1.73Å | |
| C15 | N1 | sing | 1.33Å | 1.33Å | |
| N1 | S1 | sing | 1.69Å | 1.74Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C1 | O3 | doub | 1.21Å | 1.25Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.8° | 121.1° |
| C12 | C13 | C14 | 117.7° | 120.4° |
| C13 | C12 | H9 | 119.6° | 119.5° |
| C12 | C13 | H10 | 121.1° | 119.8° |
| C12 | C11 | C10 | 121.0° | 119.9° |
| C11 | C12 | H9 | 119.6° | 119.4° |
| C12 | C11 | H8 | 119.5° | 120.1° |
| C13 | C14 | C9 | 120.9° | 118.0° |
| C13 | C14 | C15 | 126.8° | 130.1° |
| C14 | C13 | H10 | 121.2° | 119.8° |
| C11 | C10 | C9 | 117.3° | 119.7° |
| C11 | C10 | H7 | 121.4° | 120.1° |
| C10 | C11 | H8 | 119.5° | 120.0° |
| C9 | C14 | C15 | 112.3° | 111.9° |
| C14 | C9 | C10 | 122.4° | 120.8° |
| C14 | C9 | S1 | 111.7° | 106.3° |
| C14 | C15 | O2 | 124.9° | 121.7° |
| C14 | C15 | N1 | 109.9° | 116.7° |
| C10 | C9 | S1 | 126.0° | 132.9° |
| C9 | C10 | H7 | 121.3° | 120.1° |
| O2 | C15 | N1 | 125.2° | 121.7° |
| C9 | S1 | N1 | 90.6° | 96.6° |
| C15 | N1 | S1 | 115.5° | 108.6° |
| C15 | N1 | C2 | 121.0° | 125.7° |
| S1 | N1 | C2 | 123.4° | 125.7° |
| N1 | C2 | C3 | 108.2° | 109.4° |
| N1 | C2 | C1 | 116.4° | 109.5° |
| N1 | C2 | H1 | 108.3° | 109.5° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C6 | C5 | C4 | 120.7° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.0° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | H4 | 120.3° | 120.0° |
| C6 | C7 | H5 | 120.1° | 120.0° |
| C5 | C4 | C3 | 121.4° | 120.0° |
| C5 | C4 | H2 | 119.3° | 120.0° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| C7 | C8 | C3 | 122.2° | 120.0° |
| C8 | C7 | H5 | 120.2° | 120.0° |
| C7 | C8 | H6 | 118.9° | 120.0° |
| C4 | C3 | C8 | 116.8° | 120.0° |
| C4 | C3 | C2 | 121.3° | 120.0° |
| C3 | C4 | H2 | 119.3° | 120.0° |
| C8 | C3 | C2 | 121.9° | 120.0° |
| C3 | C8 | H6 | 118.9° | 120.0° |
| C3 | C2 | C1 | 108.5° | 109.5° |
| C3 | C2 | H1 | 107.7° | 109.4° |
| C2 | C1 | O3 | 118.1° | 120.0° |
| C2 | C1 | O1 | 117.0° | 120.0° |
| C1 | C2 | H1 | 107.4° | 109.5° |
| O3 | C1 | O1 | 124.9° | 120.0° |
| C1 | O1 | H11 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H9 | 180.0° | 179.6° |
| C12 | C13 | C14 | H10 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 0.5° | 0.4° |
| C12 | C13 | C14 | C9 | 0.4° | 0.1° |
| C12 | C13 | C14 | C15 | 178.6° | 179.8° |
| C13 | C12 | C11 | H8 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.4° |
| C12 | C11 | C10 | H8 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | H7 | 179.8° | 180.0° |
| C11 | C12 | C13 | H10 | 179.2° | 180.0° |
| C13 | C14 | C9 | C15 | 179.1° | 179.9° |
| C13 | C14 | C9 | C10 | 0.3° | 0.3° |
| C13 | C14 | C15 | O2 | 1.2° | 0.1° |
| C13 | C14 | C9 | S1 | 178.8° | 180.0° |
| C13 | C14 | C15 | N1 | 179.7° | 180.0° |
| C14 | C13 | C12 | H9 | 179.2° | 180.0° |
| C11 | C10 | C9 | C14 | 0.6° | 0.4° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | S1 | 178.3° | 180.0° |
| C10 | C11 | C12 | H9 | 179.5° | 180.0° |
| C14 | C9 | C10 | S1 | 178.9° | 179.7° |
| C9 | C14 | C15 | O2 | 179.7° | 180.0° |
| C9 | C14 | C15 | N1 | 0.6° | 0.1° |
| C14 | C9 | S1 | N1 | 0.9° | 0.0° |
| C14 | C9 | C10 | H7 | 179.4° | 179.7° |
| C9 | C14 | C13 | H10 | 179.6° | 179.6° |
| C15 | C14 | C9 | C10 | 179.5° | 179.8° |
| C14 | C15 | O2 | N1 | 178.9° | 179.9° |
| C15 | C14 | C9 | S1 | 0.4° | 0.0° |
| C14 | C15 | N1 | S1 | 1.4° | 0.1° |
| C14 | C15 | N1 | C2 | 175.7° | 180.0° |
| C15 | C14 | C13 | H10 | 1.4° | 0.3° |
| C10 | C9 | S1 | N1 | 180.0° | 179.7° |
| C9 | C10 | C11 | H8 | 179.8° | 179.6° |
| O2 | C15 | N1 | S1 | 179.5° | 180.0° |
| O2 | C15 | N1 | C2 | 3.3° | 0.0° |
| C9 | S1 | N1 | C15 | 1.4° | 0.0° |
| C9 | S1 | N1 | C2 | 175.7° | 180.0° |
| S1 | C9 | C10 | H7 | 1.7° | 0.0° |
| C15 | N1 | S1 | C2 | 177.1° | 180.0° |
| C15 | N1 | C2 | C3 | 72.6° | 114.3° |
| C15 | N1 | C2 | C1 | 165.0° | 125.7° |
| C15 | N1 | C2 | H1 | 43.9° | 5.6° |
| S1 | N1 | C2 | C3 | 104.3° | 65.7° |
| S1 | N1 | C2 | C1 | 18.1° | 54.3° |
| S1 | N1 | C2 | H1 | 139.2° | 174.3° |
| N1 | C2 | C3 | C4 | 129.5° | 130.2° |
| N1 | C2 | C3 | C8 | 50.5° | 49.6° |
| N1 | C2 | C3 | C1 | 127.2° | 120.0° |
| N1 | C2 | C3 | H1 | 116.8° | 120.0° |
| N1 | C2 | C1 | H1 | 121.6° | 120.0° |
| N1 | C2 | C1 | O3 | 14.5° | 0.0° |
| N1 | C2 | C1 | O1 | 166.9° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.3° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H2 | 179.4° | 180.0° |
| C5 | C6 | C7 | H5 | 179.8° | 179.9° |
| C7 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | C7 | C8 | H5 | 180.0° | 179.7° |
| C6 | C7 | C8 | C3 | 0.1° | 0.0° |
| C7 | C6 | C5 | H3 | 179.5° | 179.7° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.4° | 0.3° |
| C5 | C4 | C3 | C2 | 179.5° | 180.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C7 | C8 | C3 | C4 | 0.2° | 0.3° |
| C7 | C8 | C3 | H6 | 180.0° | 180.0° |
| C7 | C8 | C3 | C2 | 179.8° | 180.0° |
| C8 | C7 | C6 | H4 | 179.7° | 180.0° |
| C4 | C3 | C8 | C2 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 103.3° | 109.8° |
| C4 | C3 | C2 | H1 | 12.7° | 10.2° |
| C3 | C4 | C5 | H3 | 179.4° | 180.0° |
| C4 | C3 | C8 | H6 | 179.8° | 179.7° |
| C8 | C3 | C2 | C1 | 76.6° | 70.4° |
| C8 | C3 | C2 | H1 | 167.4° | 169.5° |
| C8 | C3 | C4 | H2 | 179.6° | 179.7° |
| C3 | C8 | C7 | H5 | 179.9° | 179.8° |
| C3 | C2 | C1 | H1 | 116.1° | 120.0° |
| C3 | C2 | C1 | O3 | 136.8° | 120.0° |
| C3 | C2 | C1 | O1 | 44.7° | 60.0° |
| C2 | C3 | C4 | H2 | 0.5° | 0.0° |
| C2 | C3 | C8 | H6 | 0.2° | 0.0° |
| C2 | C1 | O3 | O1 | 178.5° | 179.9° |
| C2 | C1 | O1 | H11 | 178.5° | 180.0° |
| O3 | C1 | C2 | H1 | 107.1° | 120.0° |
| O3 | C1 | O1 | H11 | 0.0° | 0.0° |
| O1 | C1 | C2 | H1 | 71.5° | 59.9° |
| H4 | C6 | C5 | H3 | 0.5° | 0.0° |
| H4 | C6 | C7 | H5 | 0.2° | 0.2° |
| H9 | C12 | C11 | H8 | 0.5° | 0.4° |
| H9 | C12 | C13 | H10 | 0.7° | 0.4° |
| H7 | C10 | C11 | H8 | 0.2° | 0.3° |
| H2 | C4 | C5 | H3 | 0.6° | 0.0° |
| H5 | C7 | C8 | H6 | 0.1° | 0.2° |
