A1C9Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.35Å | 1.33Å | |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | |
| C6 | C7 | doub | 1.36Å | 1.38Å | |
| C7 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C8 | sing | 1.35Å | 1.32Å | |
| C8 | O2 | doub | 1.22Å | 1.36Å | |
| C2 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C4 | C8 | sing | 1.42Å | 1.42Å | |
| C9 | C11 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 111.8° | 109.5° |
| C1 | C2 | C9 | 117.3° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 105.6° | 109.5° |
| C2 | N1 | C3 | 126.7° | 120.0° |
| N1 | C2 | C9 | 109.4° | 109.5° |
| N1 | C2 | H4 | 106.2° | 109.5° |
| C2 | N1 | H5 | 116.7° | 120.0° |
| N1 | C3 | O1 | 121.9° | 120.1° |
| N1 | C3 | C4 | 116.6° | 120.0° |
| C3 | N1 | H5 | 116.6° | 120.1° |
| O1 | C3 | C4 | 121.5° | 119.9° |
| C3 | C4 | C5 | 118.9° | 120.6° |
| C3 | C4 | C8 | 125.3° | 120.5° |
| C4 | C5 | C6 | 120.7° | 119.0° |
| C5 | C4 | C8 | 115.7° | 118.8° |
| C4 | C5 | H6 | 119.7° | 120.5° |
| C5 | C6 | C7 | 118.0° | 120.1° |
| C6 | C5 | H6 | 119.6° | 120.5° |
| C5 | C6 | H7 | 121.0° | 120.0° |
| C6 | C7 | N2 | 123.3° | 121.2° |
| C7 | C6 | H7 | 121.0° | 119.9° |
| C6 | C7 | H8 | 118.4° | 119.4° |
| C7 | N2 | C8 | 118.2° | 121.1° |
| N2 | C7 | H8 | 118.3° | 119.4° |
| C7 | N2 | H9 | 120.9° | 119.5° |
| N2 | C8 | O2 | 115.4° | 120.2° |
| N2 | C8 | C4 | 124.0° | 119.7° |
| C8 | N2 | H9 | 120.9° | 119.4° |
| O2 | C8 | C4 | 120.7° | 120.1° |
| C2 | C9 | C10 | 122.0° | 117.5° |
| C2 | C9 | C11 | 122.2° | 117.5° |
| C9 | C2 | H4 | 105.6° | 109.5° |
| C2 | C9 | H10 | 113.9° | 115.5° |
| C9 | C10 | C11 | 60.0° | 60.0° |
| C10 | C9 | C11 | 59.8° | 60.0° |
| C9 | C10 | H11 | 120.0° | 117.5° |
| C9 | C10 | H12 | 120.0° | 117.5° |
| C10 | C9 | H10 | 114.2° | 117.5° |
| C10 | C11 | C9 | 60.1° | 60.0° |
| C11 | C10 | H11 | 120.0° | 117.5° |
| C11 | C10 | H12 | 120.0° | 117.5° |
| C10 | C11 | H13 | 120.0° | 117.5° |
| C10 | C11 | H14 | 120.0° | 117.5° |
| C9 | C11 | H13 | 120.0° | 117.5° |
| C9 | C11 | H14 | 119.9° | 117.5° |
| C11 | C9 | H10 | 114.3° | 117.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 115.6° |
| H13 | C11 | H14 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C9 | 131.8° | 119.9° |
| C1 | C2 | N1 | H4 | 114.7° | 120.0° |
| C1 | C2 | N1 | C3 | 31.6° | 85.0° |
| C1 | C2 | C9 | H4 | 117.3° | 120.0° |
| C1 | C2 | C9 | C10 | 77.0° | 60.0° |
| C1 | C2 | C9 | C11 | 4.8° | 128.6° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C9 | H10 | 139.4° | 85.7° |
| C1 | C2 | N1 | H5 | 148.5° | 95.0° |
| C2 | N1 | C3 | H5 | 180.0° | 179.9° |
| C2 | N1 | C3 | O1 | 46.4° | 5.1° |
| C2 | N1 | C3 | C4 | 133.9° | 174.9° |
| N1 | C2 | C9 | H4 | 113.9° | 120.0° |
| N1 | C2 | C9 | C10 | 51.8° | 180.0° |
| N1 | C2 | C9 | C11 | 124.0° | 111.4° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C9 | H10 | 91.9° | 34.3° |
| N1 | C3 | O1 | C4 | 179.7° | 180.0° |
| N1 | C3 | C4 | C5 | 171.1° | 174.2° |
| C3 | N1 | C2 | C9 | 163.3° | 155.1° |
| N1 | C3 | C4 | C8 | 8.2° | 6.1° |
| C3 | N1 | C2 | H4 | 83.1° | 35.0° |
| O1 | C3 | C4 | C5 | 8.6° | 5.9° |
| O1 | C3 | C4 | C8 | 172.1° | 173.8° |
| O1 | C3 | N1 | H5 | 133.6° | 174.9° |
| C3 | C4 | C5 | C8 | 179.3° | 179.7° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C3 | C4 | C8 | N2 | 179.9° | 179.8° |
| C3 | C4 | C8 | O2 | 0.9° | 0.0° |
| C3 | C4 | C5 | H6 | 0.2° | 0.0° |
| C4 | C3 | N1 | H5 | 46.1° | 5.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C5 | C4 | C8 | N2 | 0.8° | 0.5° |
| C5 | C4 | C8 | O2 | 179.8° | 179.7° |
| C4 | C5 | C6 | H7 | 179.1° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | N2 | 0.7° | 0.0° |
| C6 | C5 | C4 | C8 | 0.9° | 0.3° |
| C5 | C6 | C7 | H8 | 179.3° | 179.9° |
| C6 | C7 | N2 | H8 | 180.0° | 180.0° |
| C6 | C7 | N2 | C8 | 0.7° | 0.2° |
| C7 | C6 | C5 | H6 | 179.1° | 180.0° |
| C6 | C7 | N2 | H9 | 179.3° | 180.0° |
| C7 | N2 | C8 | H9 | 180.0° | 179.8° |
| C7 | N2 | C8 | O2 | 179.7° | 179.8° |
| C7 | N2 | C8 | C4 | 0.7° | 0.5° |
| N2 | C7 | C6 | H7 | 179.2° | 180.0° |
| N2 | C8 | O2 | C4 | 179.1° | 179.8° |
| C8 | N2 | C7 | H8 | 179.4° | 179.8° |
| O2 | C8 | N2 | H9 | 0.3° | 0.1° |
| C2 | C9 | C10 | C11 | 111.3° | 107.5° |
| C2 | C9 | C10 | H10 | 143.6° | 145.0° |
| C2 | C9 | C11 | H10 | 144.1° | 145.0° |
| C9 | C2 | C1 | H1 | 52.4° | 60.0° |
| C9 | C2 | C1 | H2 | 172.4° | 180.0° |
| C9 | C2 | C1 | H3 | 67.6° | 60.0° |
| C2 | C9 | C10 | H11 | 1.9° | 145.1° |
| C2 | C9 | C10 | H12 | 139.2° | 0.0° |
| C2 | C9 | C11 | H13 | 1.4° | 0.0° |
| C2 | C9 | C11 | H14 | 139.6° | 145.0° |
| C9 | C2 | N1 | H5 | 16.7° | 25.0° |
| C9 | C10 | C11 | H11 | 109.5° | 107.5° |
| C9 | C10 | C11 | H12 | 109.5° | 107.6° |
| C10 | C9 | C11 | H10 | 105.0° | 107.5° |
| C9 | C10 | H11 | H12 | 144.7° | 145.8° |
| C10 | C9 | C11 | H13 | 109.5° | 107.5° |
| C10 | C9 | C11 | H14 | 109.5° | 107.5° |
| C10 | C9 | C2 | H4 | 165.7° | 60.0° |
| C11 | C10 | H11 | H12 | 144.7° | 145.6° |
| C10 | C11 | H13 | H14 | 144.7° | 145.6° |
| C8 | C4 | C5 | H6 | 179.1° | 179.7° |
| C4 | C8 | N2 | H9 | 179.3° | 179.7° |
| C9 | C11 | H13 | H14 | 144.7° | 145.7° |
| C11 | C9 | C2 | H4 | 122.1° | 8.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 65.0° | 60.0° |
| H2 | C1 | C2 | H4 | 55.1° | 60.0° |
| H3 | C1 | C2 | H4 | 175.1° | 180.0° |
| H11 | C10 | C11 | H13 | 0.0° | 145.0° |
| H11 | C10 | C11 | H14 | 141.0° | 0.0° |
| H11 | C10 | C9 | H10 | 145.5° | 0.1° |
| H12 | C10 | C11 | H13 | 141.0° | 0.0° |
| H12 | C10 | C11 | H14 | 0.0° | 145.0° |
| H12 | C10 | C9 | H10 | 4.4° | 145.1° |
| H13 | C11 | C9 | H10 | 145.5° | 145.0° |
| H14 | C11 | C9 | H10 | 4.5° | 0.0° |
| H4 | C2 | C9 | H10 | 22.0° | 154.3° |
| H4 | C2 | N1 | H5 | 96.8° | 145.0° |
| H6 | C5 | C6 | H7 | 0.9° | 0.1° |
| H7 | C6 | C7 | H8 | 0.8° | 0.0° |
| H8 | C7 | N2 | H9 | 0.7° | 0.0° |
