A1ACK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C | sing | 1.48Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.58Å | |
| C8 | N | sing | 1.50Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C | N | sing | 1.35Å | 1.46Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| N | C1 | sing | 1.45Å | 1.48Å | |
| O1 | C5 | doub | 1.21Å | 1.24Å | |
| C6 | C5 | sing | 1.50Å | 1.54Å | |
| C6 | C3 | sing | 1.56Å | 1.53Å | |
| C5 | N1 | sing | 1.36Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C3 | C2 | sing | 1.50Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.59Å | |
| N1 | C4 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H042 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H052 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 118.9° | 120.3° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C12 | C13 | H10 | 119.7° | 119.9° |
| C13 | C12 | H13 | 120.6° | 119.8° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C12 | C11 | H12 | 119.9° | 119.9° |
| C11 | C12 | H13 | 120.5° | 119.9° |
| C13 | C14 | C9 | 121.7° | 119.8° |
| C14 | C13 | H10 | 119.7° | 120.0° |
| C13 | C14 | H14 | 119.1° | 120.0° |
| C11 | C10 | C9 | 121.7° | 119.9° |
| C11 | C10 | H9 | 119.2° | 120.0° |
| C10 | C11 | H12 | 119.9° | 120.0° |
| C14 | C9 | C10 | 116.9° | 119.7° |
| C14 | C9 | C | 122.2° | 120.1° |
| C9 | C14 | H14 | 119.1° | 120.2° |
| C10 | C9 | C | 120.9° | 120.2° |
| C9 | C10 | H9 | 119.2° | 120.1° |
| C9 | C | N | 122.9° | 120.0° |
| C9 | C | O | 119.2° | 119.9° |
| C7 | C8 | N | 119.9° | 107.9° |
| C8 | C7 | C6 | 118.5° | 106.9° |
| C8 | C7 | H6 | 107.2° | 110.0° |
| C8 | C7 | H5 | 107.2° | 110.0° |
| C7 | C8 | H8 | 106.8° | 109.8° |
| C7 | C8 | H7 | 106.8° | 109.8° |
| C8 | N | C | 121.5° | 120.0° |
| C8 | N | C1 | 116.0° | 120.1° |
| N | C8 | H8 | 106.8° | 109.8° |
| N | C8 | H7 | 106.8° | 109.7° |
| C7 | C6 | C5 | 120.2° | 114.5° |
| C7 | C6 | C3 | 110.2° | 105.4° |
| C7 | C6 | H4 | 107.9° | 111.5° |
| C6 | C7 | H6 | 107.2° | 110.0° |
| C6 | C7 | H5 | 107.2° | 110.0° |
| N | C | O | 117.9° | 120.0° |
| C | N | C1 | 122.6° | 120.0° |
| N | C1 | C2 | 117.0° | 113.6° |
| N | C1 | H042 | 107.6° | 108.7° |
| N | C1 | H11 | 107.5° | 108.7° |
| O1 | C5 | C6 | 124.9° | 125.6° |
| O1 | C5 | N1 | 124.5° | 125.6° |
| C5 | C6 | C3 | 102.2° | 102.6° |
| C6 | C5 | N1 | 110.5° | 108.8° |
| C5 | C6 | H4 | 107.7° | 111.0° |
| C6 | C3 | C2 | 111.5° | 106.6° |
| C6 | C3 | C4 | 105.5° | 99.9° |
| C3 | C6 | H4 | 107.9° | 111.4° |
| C6 | C3 | H16 | 108.5° | 111.2° |
| C5 | N1 | C4 | 111.4° | 110.9° |
| C5 | N1 | H1 | 124.3° | 124.5° |
| C1 | C2 | C3 | 121.1° | 112.1° |
| C2 | C1 | H042 | 107.5° | 108.6° |
| C2 | C1 | H11 | 107.5° | 108.6° |
| C1 | C2 | H15 | 106.5° | 109.0° |
| C1 | C2 | H052 | 106.5° | 108.9° |
| C2 | C3 | C4 | 114.6° | 115.4° |
| C3 | C2 | H15 | 106.5° | 109.1° |
| C3 | C2 | H052 | 106.5° | 108.7° |
| C2 | C3 | H16 | 108.8° | 111.1° |
| C3 | C4 | N1 | 103.0° | 104.2° |
| C3 | C4 | H3 | 111.1° | 110.5° |
| C3 | C4 | H2 | 111.0° | 110.6° |
| C4 | C3 | H16 | 107.7° | 111.9° |
| C4 | N1 | H1 | 124.3° | 124.5° |
| N1 | C4 | H3 | 111.0° | 110.5° |
| N1 | C4 | H2 | 111.1° | 110.5° |
| H3 | C4 | H2 | 109.5° | 110.4° |
| H6 | C7 | H5 | 109.5° | 109.9° |
| H8 | C8 | H7 | 109.5° | 109.8° |
| H042 | C1 | H11 | 109.5° | 108.5° |
| H15 | C2 | H052 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | C9 | 0.1° | 0.5° |
| C13 | C12 | C11 | H12 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.4° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C12 | C11 | C10 | H9 | 179.9° | 179.8° |
| C11 | C12 | C13 | H10 | 179.8° | 179.7° |
| C13 | C14 | C9 | H14 | 180.0° | 179.9° |
| C13 | C14 | C9 | C10 | 0.5° | 0.5° |
| C13 | C14 | C9 | C | 179.4° | 179.5° |
| C14 | C13 | C12 | H13 | 179.8° | 179.8° |
| C11 | C10 | C9 | C14 | 0.5° | 0.3° |
| C11 | C10 | C9 | H9 | 180.0° | 179.7° |
| C11 | C10 | C9 | C | 179.4° | 179.7° |
| C10 | C11 | C12 | H13 | 179.8° | 180.0° |
| C14 | C9 | C10 | C | 178.9° | 180.0° |
| C14 | C9 | C | N | 98.2° | 41.7° |
| C14 | C9 | C | O | 83.4° | 138.4° |
| C14 | C9 | C10 | H9 | 179.6° | 180.0° |
| C9 | C14 | C13 | H10 | 179.9° | 180.0° |
| C10 | C9 | C | N | 80.7° | 138.3° |
| C10 | C9 | C | O | 97.7° | 41.7° |
| C9 | C10 | C11 | H12 | 179.9° | 180.0° |
| C10 | C9 | C14 | H14 | 179.5° | 179.4° |
| C9 | C | N | C8 | 2.2° | 4.0° |
| C9 | C | N | O | 178.4° | 180.0° |
| C9 | C | N | C1 | 178.9° | 176.0° |
| C | C9 | C10 | H9 | 0.6° | 0.0° |
| C | C9 | C14 | H14 | 0.6° | 0.6° |
| C7 | C8 | N | H8 | 121.5° | 119.6° |
| C7 | C8 | N | H7 | 121.5° | 119.6° |
| C8 | C7 | C6 | H6 | 121.3° | 119.4° |
| C8 | C7 | C6 | H5 | 121.3° | 119.4° |
| C7 | C8 | N | C | 104.4° | 150.8° |
| C7 | C8 | N | C1 | 76.6° | 29.3° |
| C8 | C7 | C6 | C5 | 176.0° | 139.7° |
| C8 | C7 | C6 | C3 | 57.6° | 108.3° |
| C8 | C7 | C6 | H4 | 60.0° | 12.7° |
| C8 | C7 | H6 | H5 | 115.9° | 121.3° |
| C7 | C8 | H8 | H7 | 115.3° | 120.8° |
| N | C8 | C7 | C6 | 61.9° | 54.7° |
| C8 | N | C | C1 | 178.9° | 180.0° |
| C8 | N | C | O | 179.4° | 176.0° |
| C8 | N | C1 | C2 | 49.6° | 88.4° |
| N | C8 | C7 | H6 | 59.4° | 174.1° |
| N | C8 | C7 | H5 | 176.9° | 64.7° |
| N | C8 | H8 | H7 | 115.3° | 120.7° |
| C8 | N | C1 | H042 | 71.4° | 150.6° |
| C8 | N | C1 | H11 | 170.7° | 32.7° |
| C7 | C6 | C5 | O1 | 40.8° | 40.9° |
| C7 | C6 | C5 | C3 | 122.4° | 113.6° |
| C7 | C6 | C5 | H4 | 124.1° | 127.3° |
| C7 | C6 | C3 | H4 | 117.6° | 121.1° |
| C7 | C6 | C5 | N1 | 139.0° | 139.1° |
| C7 | C6 | C3 | C2 | 80.4° | 84.3° |
| C7 | C6 | C3 | C4 | 154.5° | 155.3° |
| C6 | C7 | H6 | H5 | 115.9° | 121.2° |
| C6 | C7 | C8 | H8 | 59.6° | 64.9° |
| C6 | C7 | C8 | H7 | 176.7° | 174.2° |
| C7 | C6 | C3 | H16 | 39.4° | 37.0° |
| C | N | C1 | C2 | 131.4° | 91.7° |
| C | N | C8 | H8 | 134.1° | 31.1° |
| C | N | C8 | H7 | 17.0° | 89.6° |
| C | N | C1 | H042 | 107.5° | 29.4° |
| C | N | C1 | H11 | 10.3° | 147.3° |
| O | C | N | C1 | 0.5° | 4.0° |
| N | C1 | C2 | H042 | 121.1° | 121.1° |
| N | C1 | C2 | H11 | 121.1° | 121.1° |
| N | C1 | C2 | C3 | 19.0° | 75.9° |
| C1 | N | C8 | H8 | 44.9° | 148.9° |
| C1 | N | C8 | H7 | 161.9° | 90.3° |
| N | C1 | H042 | H11 | 116.6° | 118.0° |
| N | C1 | C2 | H15 | 102.6° | 45.1° |
| N | C1 | C2 | H052 | 140.6° | 163.8° |
| O1 | C5 | C6 | N1 | 179.9° | 180.0° |
| O1 | C5 | C6 | C3 | 163.2° | 154.5° |
| O1 | C5 | N1 | C4 | 180.0° | 175.8° |
| O1 | C5 | N1 | H1 | 0.0° | 4.4° |
| O1 | C5 | C6 | H4 | 83.2° | 86.5° |
| C5 | C6 | C3 | H4 | 113.4° | 118.8° |
| C5 | C6 | C3 | C2 | 150.6° | 155.5° |
| C5 | C6 | C3 | C4 | 25.6° | 35.1° |
| C6 | C5 | N1 | C4 | 0.2° | 4.1° |
| C6 | C5 | N1 | H1 | 179.8° | 175.6° |
| C5 | C6 | C7 | H6 | 54.7° | 20.4° |
| C5 | C6 | C7 | H5 | 62.7° | 100.8° |
| C5 | C6 | C3 | H16 | 89.6° | 83.2° |
| C3 | C6 | C5 | N1 | 16.6° | 25.5° |
| C6 | C3 | C2 | C1 | 81.0° | 59.6° |
| C6 | C3 | C2 | C4 | 119.8° | 109.9° |
| C6 | C3 | C2 | H16 | 119.6° | 121.3° |
| C6 | C3 | C4 | H16 | 115.7° | 117.7° |
| C6 | C3 | C4 | N1 | 26.2° | 33.1° |
| C6 | C3 | C4 | H3 | 92.7° | 151.8° |
| C6 | C3 | C4 | H2 | 145.2° | 85.6° |
| C3 | C6 | C7 | H6 | 63.7° | 132.3° |
| C3 | C6 | C7 | H5 | 178.9° | 11.1° |
| C6 | C3 | C2 | H15 | 40.7° | 61.2° |
| C6 | C3 | C2 | H052 | 157.4° | 179.8° |
| C5 | N1 | C4 | C3 | 16.3° | 19.6° |
| C5 | N1 | C4 | H1 | 180.0° | 179.7° |
| C5 | N1 | C4 | H3 | 102.7° | 138.2° |
| C5 | N1 | C4 | H2 | 135.2° | 99.3° |
| N1 | C5 | C6 | H4 | 96.9° | 93.6° |
| C1 | C2 | C3 | H15 | 121.6° | 120.8° |
| C1 | C2 | C3 | H052 | 121.6° | 120.5° |
| C1 | C2 | C3 | C4 | 159.3° | 169.5° |
| C2 | C1 | H042 | H11 | 116.6° | 117.9° |
| C1 | C2 | H15 | H052 | 114.8° | 118.7° |
| C1 | C2 | C3 | H16 | 38.7° | 61.7° |
| C2 | C3 | C4 | H16 | 121.2° | 128.4° |
| C2 | C3 | C4 | N1 | 149.3° | 147.0° |
| C2 | C3 | C4 | H3 | 30.3° | 94.4° |
| C2 | C3 | C4 | H2 | 91.7° | 28.2° |
| C2 | C3 | C6 | H4 | 37.2° | 36.8° |
| C3 | C2 | C1 | H042 | 140.0° | 163.1° |
| C3 | C2 | C1 | H11 | 102.1° | 45.2° |
| C3 | C2 | H15 | H052 | 114.7° | 118.5° |
| C3 | C4 | N1 | H3 | 119.0° | 118.7° |
| C3 | C4 | N1 | H2 | 118.9° | 118.8° |
| C3 | C4 | N1 | H1 | 163.7° | 160.7° |
| C3 | C4 | H3 | H2 | 123.0° | 122.7° |
| C4 | C3 | C6 | H4 | 87.8° | 83.7° |
| C4 | C3 | C2 | H15 | 79.1° | 48.7° |
| C4 | C3 | C2 | H052 | 37.7° | 69.9° |
| N1 | C4 | H3 | H2 | 123.0° | 122.6° |
| N1 | C4 | C3 | H16 | 89.5° | 84.6° |
| H1 | N1 | C4 | H3 | 77.3° | 42.1° |
| H1 | N1 | C4 | H2 | 44.8° | 80.4° |
| H3 | C4 | C3 | H16 | 151.6° | 34.1° |
| H2 | C4 | C3 | H16 | 29.5° | 156.6° |
| H4 | C6 | C7 | H6 | 178.7° | 106.7° |
| H4 | C6 | C7 | H5 | 61.3° | 132.1° |
| H4 | C6 | C3 | H16 | 157.0° | 158.0° |
| H6 | C7 | C8 | H8 | 179.1° | 54.4° |
| H6 | C7 | C8 | H7 | 62.0° | 66.4° |
| H5 | C7 | C8 | H8 | 61.7° | 175.7° |
| H5 | C7 | C8 | H7 | 55.4° | 54.9° |
| H9 | C10 | C11 | H12 | 0.1° | 0.3° |
| H10 | C13 | C12 | H13 | 0.2° | 0.3° |
| H10 | C13 | C14 | H14 | 0.1° | 0.0° |
| H042 | C1 | C2 | H15 | 18.4° | 76.0° |
| H042 | C1 | C2 | H052 | 98.4° | 42.7° |
| H11 | C1 | C2 | H15 | 136.3° | 166.2° |
| H11 | C1 | C2 | H052 | 19.5° | 75.1° |
| H12 | C11 | C12 | H13 | 0.2° | 0.0° |
| H15 | C2 | C3 | H16 | 160.3° | 177.5° |
| H052 | C2 | C3 | H16 | 83.0° | 58.8° |
