A1AYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.74Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | S1 | sing | 1.81Å | 1.82Å | |
| S1 | C6 | sing | 1.81Å | 1.81Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | doub | 1.37Å | 1.35Å | Aromatic |
| C9 | O2 | sing | 1.35Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | O2 | sing | 1.34Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 119.2° | 120.0° |
| CL1 | C1 | C14 | 119.5° | 120.0° |
| C2 | C1 | C14 | 121.3° | 120.0° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C1 | C14 | C13 | 119.1° | 120.0° |
| C1 | C14 | H14 | 120.5° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | H2 | 120.6° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | C13 | 118.4° | 120.1° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C5 | C4 | C13 | 121.0° | 120.0° |
| C4 | C5 | S1 | 115.6° | 109.5° |
| C4 | C5 | H53 | 107.9° | 109.4° |
| C4 | C5 | H52 | 107.9° | 109.4° |
| C4 | C13 | C14 | 121.0° | 120.0° |
| C4 | C13 | H13 | 119.5° | 120.0° |
| C5 | S1 | C6 | 102.2° | 103.0° |
| S1 | C5 | H53 | 107.9° | 109.5° |
| S1 | C5 | H52 | 107.9° | 109.5° |
| S1 | C6 | C7 | 115.9° | 109.5° |
| S1 | C6 | H63 | 107.8° | 109.5° |
| S1 | C6 | H62 | 107.8° | 109.4° |
| C6 | C7 | N1 | 112.9° | 109.4° |
| C7 | C6 | H63 | 107.8° | 109.5° |
| C7 | C6 | H62 | 107.9° | 109.5° |
| C6 | C7 | H72 | 108.6° | 109.4° |
| C6 | C7 | H73 | 108.6° | 109.5° |
| C7 | N1 | C8 | 124.6° | 120.0° |
| N1 | C7 | H72 | 108.6° | 109.5° |
| N1 | C7 | H73 | 108.6° | 109.5° |
| C7 | N1 | H1 | 117.7° | 120.0° |
| N1 | C8 | O1 | 122.5° | 120.0° |
| N1 | C8 | C9 | 116.2° | 120.0° |
| C8 | N1 | H1 | 117.7° | 120.0° |
| O1 | C8 | C9 | 121.3° | 120.0° |
| C8 | C9 | C10 | 131.8° | 126.0° |
| C8 | C9 | O2 | 117.5° | 126.0° |
| C10 | C9 | O2 | 110.7° | 108.0° |
| C9 | C10 | C11 | 106.7° | 106.7° |
| C9 | C10 | H10 | 126.6° | 126.7° |
| C9 | O2 | C12 | 106.6° | 109.4° |
| C10 | C11 | C12 | 106.3° | 107.1° |
| C11 | C10 | H10 | 126.6° | 126.6° |
| C10 | C11 | H11 | 126.9° | 126.5° |
| C11 | C12 | O2 | 109.6° | 108.8° |
| C12 | C11 | H11 | 126.9° | 126.4° |
| C11 | C12 | H12 | 125.2° | 125.6° |
| O2 | C12 | H12 | 125.2° | 125.6° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| H53 | C5 | H52 | 109.5° | 109.5° |
| H63 | C6 | H62 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | C14 | 179.9° | 180.0° |
| CL1 | C1 | C2 | C3 | 180.0° | 179.9° |
| CL1 | C1 | C14 | C13 | 179.9° | 180.0° |
| CL1 | C1 | C14 | H14 | 0.1° | 0.0° |
| CL1 | C1 | C2 | H2 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.3° |
| C2 | C1 | C14 | C13 | 0.1° | 0.0° |
| C2 | C1 | C14 | H14 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C14 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C14 | C13 | C4 | 0.2° | 0.3° |
| C1 | C14 | C13 | H14 | 180.0° | 180.0° |
| C1 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C13 | 0.5° | 0.6° |
| C3 | C4 | C5 | C13 | 179.4° | 179.5° |
| C3 | C4 | C5 | S1 | 91.9° | 90.0° |
| C3 | C4 | C13 | C14 | 0.4° | 0.5° |
| C3 | C4 | C13 | H13 | 179.6° | 179.7° |
| C4 | C3 | C2 | H2 | 179.6° | 179.7° |
| C3 | C4 | C5 | H53 | 29.0° | 150.0° |
| C3 | C4 | C5 | H52 | 147.2° | 30.0° |
| C4 | C5 | S1 | H53 | 120.9° | 120.0° |
| C4 | C5 | S1 | H52 | 120.9° | 120.0° |
| C4 | C5 | S1 | C6 | 44.2° | 180.0° |
| C5 | C4 | C13 | C14 | 179.9° | 180.0° |
| C5 | C4 | C13 | H13 | 0.1° | 0.3° |
| C5 | C4 | C3 | H3 | 0.0° | 0.3° |
| C4 | C5 | H53 | H52 | 117.2° | 120.0° |
| C13 | C4 | C5 | S1 | 88.7° | 90.5° |
| C4 | C13 | C14 | H13 | 180.0° | 179.7° |
| C4 | C13 | C14 | H14 | 179.8° | 179.7° |
| C13 | C4 | C3 | H3 | 179.4° | 179.7° |
| C13 | C4 | C5 | H53 | 150.5° | 29.5° |
| C13 | C4 | C5 | H52 | 32.2° | 149.5° |
| C5 | S1 | C6 | C7 | 139.9° | 180.0° |
| S1 | C5 | H53 | H52 | 117.2° | 120.1° |
| C5 | S1 | C6 | H63 | 99.2° | 60.0° |
| C5 | S1 | C6 | H62 | 19.0° | 60.0° |
| S1 | C6 | C7 | H63 | 120.9° | 120.0° |
| S1 | C6 | C7 | H62 | 120.9° | 120.0° |
| S1 | C6 | C7 | N1 | 179.8° | 180.0° |
| C6 | S1 | C5 | H53 | 76.7° | 60.0° |
| C6 | S1 | C5 | H52 | 165.0° | 60.0° |
| S1 | C6 | H63 | H62 | 117.1° | 120.0° |
| S1 | C6 | C7 | H72 | 59.7° | 60.0° |
| S1 | C6 | C7 | H73 | 59.3° | 60.0° |
| C6 | C7 | N1 | H72 | 120.5° | 120.0° |
| C6 | C7 | N1 | H73 | 120.5° | 120.0° |
| C6 | C7 | N1 | C8 | 61.8° | 180.0° |
| C7 | C6 | H63 | H62 | 117.1° | 120.0° |
| C6 | C7 | H72 | H73 | 118.4° | 120.0° |
| C6 | C7 | N1 | H1 | 118.2° | 0.1° |
| C7 | N1 | C8 | H1 | 180.0° | 179.9° |
| C7 | N1 | C8 | O1 | 2.0° | 0.1° |
| C7 | N1 | C8 | C9 | 177.1° | 180.0° |
| N1 | C7 | C6 | H63 | 58.9° | 60.0° |
| N1 | C7 | C6 | H62 | 59.2° | 60.1° |
| N1 | C7 | H72 | H73 | 118.4° | 120.1° |
| N1 | C8 | O1 | C9 | 179.1° | 179.9° |
| N1 | C8 | C9 | C10 | 170.6° | 179.9° |
| N1 | C8 | C9 | O2 | 9.3° | 0.5° |
| C8 | N1 | C7 | H72 | 58.7° | 60.1° |
| C8 | N1 | C7 | H73 | 177.7° | 60.0° |
| O1 | C8 | C9 | C10 | 8.5° | 0.0° |
| O1 | C8 | C9 | O2 | 171.5° | 179.5° |
| O1 | C8 | N1 | H1 | 178.0° | 180.0° |
| C8 | C9 | C10 | O2 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | O2 | C12 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 0.0° | 0.4° |
| C9 | C8 | N1 | H1 | 2.9° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | O2 | C12 | 0.0° | 0.5° |
| C9 | C10 | C11 | H11 | 179.9° | 179.8° |
| O2 | C9 | C10 | C11 | 0.0° | 0.5° |
| C9 | O2 | C12 | C11 | 0.1° | 0.3° |
| O2 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | O2 | C12 | H12 | 179.9° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | O2 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C12 | O2 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| O2 | C12 | C11 | H11 | 179.9° | 179.9° |
| H10 | C10 | C11 | H11 | 0.1° | 0.2° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| H63 | C6 | C7 | H72 | 179.4° | 60.0° |
| H63 | C6 | C7 | H73 | 61.6° | 180.0° |
| H62 | C6 | C7 | H72 | 61.3° | 180.0° |
| H62 | C6 | C7 | H73 | 179.8° | 59.9° |
| H72 | C7 | N1 | H1 | 121.3° | 120.0° |
| H73 | C7 | N1 | H1 | 2.3° | 119.9° |
