A1A3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.39Å | 1.42Å | |
| N | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O1 | doub | 1.21Å | 1.24Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C10 | C11 | sing | 1.55Å | 1.49Å | |
| C11 | N1 | sing | 1.48Å | 1.47Å | |
| C12 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 120.3° | 120.0° |
| C | C1 | C2 | 119.5° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| O | C1 | C2 | 120.2° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.1° |
| C1 | C2 | C13 | 120.4° | 120.1° |
| C2 | C3 | C4 | 120.8° | 119.9° |
| C3 | C2 | C13 | 118.5° | 119.8° |
| C2 | C3 | H3 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C4 | C5 | N | 122.4° | 119.9° |
| C4 | C5 | C12 | 119.0° | 120.2° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C5 | N | C6 | 128.9° | 120.0° |
| N | C5 | C12 | 118.5° | 119.9° |
| C5 | N | H5 | 115.6° | 120.0° |
| N | C6 | O1 | 124.4° | 120.0° |
| N | C6 | C7 | 114.8° | 120.0° |
| C6 | N | H5 | 115.6° | 120.0° |
| O1 | C6 | C7 | 120.8° | 119.9° |
| C6 | C7 | N1 | 112.9° | 109.5° |
| C6 | C7 | H6 | 108.6° | 109.4° |
| C6 | C7 | H7 | 108.6° | 109.5° |
| C7 | N1 | C8 | 112.7° | 111.0° |
| C7 | N1 | C11 | 113.3° | 111.0° |
| N1 | C7 | H6 | 108.6° | 109.5° |
| N1 | C7 | H7 | 108.6° | 109.5° |
| N1 | C8 | C9 | 105.2° | 107.3° |
| C8 | N1 | C11 | 104.9° | 108.6° |
| N1 | C8 | H9 | 110.6° | 109.9° |
| N1 | C8 | H8 | 110.5° | 109.9° |
| C8 | C9 | C10 | 105.6° | 103.0° |
| C9 | C8 | H9 | 110.5° | 109.9° |
| C9 | C8 | H8 | 110.5° | 109.9° |
| C8 | C9 | H11 | 110.4° | 110.7° |
| C8 | C9 | H10 | 110.4° | 110.7° |
| C9 | C10 | C11 | 98.5° | 101.6° |
| C9 | C10 | H13 | 112.2° | 111.0° |
| C9 | C10 | H12 | 112.1° | 111.1° |
| C10 | C9 | H11 | 110.4° | 110.7° |
| C10 | C9 | H10 | 110.4° | 110.7° |
| C10 | C11 | N1 | 104.1° | 104.8° |
| C11 | C10 | H13 | 112.1° | 111.0° |
| C11 | C10 | H12 | 112.2° | 110.9° |
| C10 | C11 | H15 | 110.8° | 110.4° |
| C10 | C11 | H14 | 110.8° | 110.4° |
| N1 | C11 | H15 | 110.8° | 110.4° |
| N1 | C11 | H14 | 110.8° | 110.4° |
| C5 | C12 | C13 | 120.4° | 120.1° |
| C5 | C12 | H16 | 119.8° | 120.0° |
| C12 | C13 | C2 | 120.8° | 119.9° |
| C12 | C13 | H17 | 119.6° | 120.0° |
| C13 | C12 | H16 | 119.8° | 119.9° |
| C2 | C13 | H17 | 119.6° | 120.1° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H9 | C8 | H8 | 109.5° | 110.0° |
| H13 | C10 | H12 | 109.5° | 110.9° |
| H15 | C11 | H14 | 109.5° | 110.4° |
| H11 | C9 | H10 | 109.5° | 110.8° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | C2 | 179.3° | 179.9° |
| C | C1 | C2 | C3 | 15.1° | 180.0° |
| C | C1 | C2 | C13 | 167.8° | 0.6° |
| C1 | C | H1 | H | 120.0° | 120.1° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| O | C1 | C2 | C3 | 164.2° | 0.0° |
| O | C1 | C2 | C13 | 12.9° | 179.5° |
| O | C1 | C | H1 | 0.0° | 90.0° |
| O | C1 | C | H | 120.0° | 30.1° |
| O | C1 | C | H2 | 120.0° | 150.0° |
| C1 | C2 | C3 | C13 | 177.2° | 179.4° |
| C1 | C2 | C3 | C4 | 175.7° | 179.9° |
| C1 | C2 | C13 | C12 | 176.0° | 179.8° |
| C1 | C2 | C13 | H17 | 4.0° | 0.3° |
| C1 | C2 | C3 | H3 | 4.3° | 0.0° |
| C2 | C1 | C | H1 | 179.3° | 89.9° |
| C2 | C1 | C | H | 60.7° | 150.0° |
| C2 | C1 | C | H2 | 59.3° | 30.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C13 | C12 | 1.2° | 0.8° |
| C2 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C2 | C13 | H17 | 178.8° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | N | 175.5° | 179.7° |
| C3 | C4 | C5 | C12 | 1.4° | 0.3° |
| C4 | C3 | C2 | C13 | 1.4° | 0.5° |
| C4 | C5 | N | C12 | 176.9° | 180.0° |
| C4 | C5 | N | C6 | 12.2° | 35.2° |
| C4 | C5 | C12 | C13 | 1.6° | 0.0° |
| C4 | C5 | N | H5 | 167.8° | 144.8° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C12 | H16 | 178.4° | 179.5° |
| C5 | N | C6 | H5 | 180.0° | 179.9° |
| C5 | N | C6 | O1 | 13.3° | 4.6° |
| C5 | N | C6 | C7 | 166.2° | 175.5° |
| N | C5 | C12 | C13 | 175.4° | 180.0° |
| N | C5 | C4 | H4 | 4.5° | 0.0° |
| N | C5 | C12 | H16 | 4.7° | 0.6° |
| N | C6 | O1 | C7 | 179.4° | 179.9° |
| N | C6 | C7 | N1 | 174.0° | 180.0° |
| C6 | N | C5 | C12 | 171.0° | 144.9° |
| N | C6 | C7 | H6 | 65.5° | 60.0° |
| N | C6 | C7 | H7 | 53.5° | 59.9° |
| O1 | C6 | C7 | N1 | 6.6° | 0.1° |
| O1 | C6 | C7 | H6 | 113.9° | 120.1° |
| O1 | C6 | C7 | H7 | 127.1° | 120.0° |
| O1 | C6 | N | H5 | 166.7° | 175.3° |
| C6 | C7 | N1 | H6 | 120.5° | 119.9° |
| C6 | C7 | N1 | H7 | 120.5° | 120.0° |
| C6 | C7 | N1 | C8 | 75.1° | 170.0° |
| C6 | C7 | N1 | C11 | 166.0° | 69.1° |
| C6 | C7 | H6 | H7 | 118.4° | 119.9° |
| C7 | C6 | N | H5 | 13.8° | 4.6° |
| C7 | N1 | C8 | C11 | 123.7° | 122.3° |
| C7 | N1 | C8 | C9 | 139.5° | 123.3° |
| C7 | N1 | C11 | C10 | 163.3° | 146.4° |
| N1 | C7 | H6 | H7 | 118.4° | 120.1° |
| C7 | N1 | C8 | H9 | 101.1° | 117.3° |
| C7 | N1 | C8 | H8 | 20.2° | 3.9° |
| C7 | N1 | C11 | H15 | 77.6° | 27.6° |
| C7 | N1 | C11 | H14 | 44.2° | 94.8° |
| N1 | C8 | C9 | H9 | 119.3° | 119.5° |
| N1 | C8 | C9 | H8 | 119.3° | 119.4° |
| N1 | C8 | C9 | C10 | 13.2° | 22.3° |
| C8 | N1 | C11 | C10 | 40.1° | 24.1° |
| C8 | N1 | C7 | H6 | 45.4° | 70.1° |
| C8 | N1 | C7 | H7 | 164.4° | 50.0° |
| N1 | C8 | H9 | H8 | 122.0° | 121.1° |
| C8 | N1 | C11 | H15 | 159.2° | 94.8° |
| C8 | N1 | C11 | H14 | 79.1° | 142.9° |
| N1 | C8 | C9 | H11 | 132.6° | 140.6° |
| N1 | C8 | C9 | H10 | 106.1° | 96.1° |
| C8 | C9 | C10 | H11 | 119.4° | 118.3° |
| C8 | C9 | C10 | H10 | 119.4° | 118.4° |
| C8 | C9 | C10 | C11 | 36.0° | 35.7° |
| C9 | C8 | N1 | C11 | 15.8° | 1.0° |
| C9 | C8 | H9 | H8 | 122.0° | 121.1° |
| C8 | C9 | C10 | H13 | 82.1° | 153.7° |
| C8 | C9 | C10 | H12 | 154.2° | 82.4° |
| C8 | C9 | H11 | H10 | 121.8° | 123.2° |
| C9 | C10 | C11 | H13 | 118.2° | 118.1° |
| C9 | C10 | C11 | H12 | 118.2° | 118.2° |
| C9 | C10 | C11 | N1 | 46.5° | 37.1° |
| C10 | C9 | C8 | H9 | 106.1° | 97.1° |
| C10 | C9 | C8 | H8 | 132.6° | 141.7° |
| C9 | C10 | H13 | H12 | 125.1° | 124.0° |
| C9 | C10 | C11 | H15 | 165.6° | 81.8° |
| C9 | C10 | C11 | H14 | 72.7° | 156.0° |
| C10 | C9 | H11 | H10 | 121.8° | 123.3° |
| C10 | C11 | N1 | H15 | 119.1° | 118.8° |
| C10 | C11 | N1 | H14 | 119.1° | 118.8° |
| C11 | C10 | H13 | H12 | 125.1° | 123.8° |
| C10 | C11 | H15 | H14 | 122.5° | 122.3° |
| C11 | C10 | C9 | H11 | 155.4° | 154.0° |
| C11 | C10 | C9 | H10 | 83.4° | 82.7° |
| C11 | N1 | C7 | H6 | 73.4° | 50.8° |
| C11 | N1 | C7 | H7 | 45.5° | 170.9° |
| C11 | N1 | C8 | H9 | 135.2° | 120.4° |
| C11 | N1 | C8 | H8 | 103.5° | 118.5° |
| N1 | C11 | C10 | H13 | 71.7° | 155.1° |
| N1 | C11 | C10 | H12 | 164.6° | 81.1° |
| N1 | C11 | H15 | H14 | 122.5° | 122.4° |
| C5 | C12 | C13 | H16 | 180.0° | 179.4° |
| C5 | C12 | C13 | C2 | 0.3° | 0.6° |
| C12 | C5 | C4 | H4 | 178.6° | 180.0° |
| C5 | C12 | C13 | H17 | 179.7° | 180.0° |
| C12 | C5 | N | H5 | 9.0° | 35.2° |
| C12 | C13 | C2 | H17 | 180.0° | 179.5° |
| C13 | C2 | C3 | H3 | 178.6° | 179.5° |
| C2 | C13 | C12 | H16 | 179.7° | 180.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.3° |
| H9 | C8 | C9 | H11 | 13.3° | 21.2° |
| H9 | C8 | C9 | H10 | 134.5° | 144.5° |
| H8 | C8 | C9 | H11 | 108.1° | 99.9° |
| H8 | C8 | C9 | H10 | 13.2° | 23.4° |
| H13 | C10 | C11 | H15 | 47.4° | 36.3° |
| H13 | C10 | C11 | H14 | 169.1° | 86.0° |
| H13 | C10 | C9 | H11 | 37.3° | 87.9° |
| H13 | C10 | C9 | H10 | 158.5° | 35.4° |
| H12 | C10 | C11 | H15 | 76.3° | 160.1° |
| H12 | C10 | C11 | H14 | 45.5° | 37.8° |
| H12 | C10 | C9 | H11 | 86.4° | 35.9° |
| H12 | C10 | C9 | H10 | 34.8° | 159.2° |
| H17 | C13 | C12 | H16 | 0.3° | 0.5° |
| H1 | C | H | H2 | 120.0° | 119.9° |
