A1ABS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| S07 | C06 | doub | 1.71Å | 1.65Å | |
| O04 | C03 | doub | 1.21Å | 1.23Å | |
| C09 | N08 | sing | 1.47Å | 1.55Å | |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| C06 | N08 | sing | 1.35Å | 1.43Å | |
| C06 | N05 | sing | 1.35Å | 1.41Å | |
| C03 | N05 | sing | 1.35Å | 1.46Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| N08 | C13 | sing | 1.40Å | 1.43Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 122.1° | 120.0° |
| C14 | C15 | C16 | 120.0° | 119.9° |
| C14 | C15 | H151 | 120.0° | 120.0° |
| C15 | C14 | H141 | 119.0° | 120.0° |
| C14 | C13 | N08 | 123.2° | 119.1° |
| C14 | C13 | C12 | 117.4° | 120.0° |
| C13 | C14 | H141 | 118.9° | 120.0° |
| C15 | C16 | C17 | 118.5° | 120.1° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| C15 | C16 | H161 | 120.7° | 119.9° |
| S07 | C06 | N08 | 119.4° | 120.0° |
| S07 | C06 | N05 | 115.0° | 120.0° |
| O04 | C03 | N05 | 118.0° | 120.0° |
| O04 | C03 | C02 | 119.2° | 120.0° |
| N08 | C09 | C10 | 114.3° | 107.8° |
| C09 | N08 | C06 | 120.4° | 120.5° |
| C09 | N08 | C13 | 111.0° | 118.9° |
| N08 | C09 | H092 | 108.3° | 109.8° |
| N08 | C09 | H091 | 108.3° | 109.8° |
| C09 | C10 | C11 | 113.0° | 108.9° |
| C09 | C10 | H101 | 108.6° | 109.6° |
| C09 | C10 | H102 | 108.6° | 109.7° |
| C10 | C09 | H092 | 108.2° | 109.8° |
| C10 | C09 | H091 | 108.2° | 109.8° |
| N08 | C06 | N05 | 125.6° | 120.0° |
| C06 | N08 | C13 | 128.6° | 120.6° |
| C06 | N05 | C03 | 131.3° | 120.0° |
| C06 | N05 | H051 | 114.4° | 120.0° |
| N05 | C03 | C02 | 122.8° | 120.0° |
| C03 | N05 | H051 | 114.4° | 120.0° |
| C03 | C02 | C01 | 113.9° | 109.5° |
| C03 | C02 | H022 | 108.3° | 109.5° |
| C03 | C02 | H021 | 108.4° | 109.5° |
| N08 | C13 | C12 | 119.3° | 120.8° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.4° | 109.4° |
| C01 | C02 | H021 | 108.3° | 109.5° |
| C13 | C12 | C17 | 119.6° | 119.6° |
| C13 | C12 | C11 | 117.8° | 121.5° |
| C16 | C17 | C12 | 122.4° | 120.3° |
| C16 | C17 | H171 | 118.8° | 119.8° |
| C17 | C16 | H161 | 120.8° | 119.9° |
| C10 | C11 | C12 | 111.3° | 110.5° |
| C11 | C10 | H101 | 108.6° | 109.6° |
| C11 | C10 | H102 | 108.6° | 109.6° |
| C10 | C11 | H111 | 109.0° | 109.2° |
| C10 | C11 | H112 | 109.0° | 109.3° |
| C17 | C12 | C11 | 122.5° | 118.9° |
| C12 | C17 | H171 | 118.8° | 119.9° |
| C12 | C11 | H111 | 109.0° | 109.3° |
| C12 | C11 | H112 | 109.0° | 109.2° |
| H101 | C10 | H102 | 109.5° | 109.6° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.4° |
| H092 | C09 | H091 | 109.5° | 109.8° |
| H111 | C11 | H112 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C14 | C13 | N08 | 176.9° | 179.6° |
| C15 | C14 | C13 | C12 | 0.1° | 0.2° |
| C14 | C15 | C16 | C17 | 0.5° | 0.1° |
| C14 | C15 | C16 | H161 | 179.5° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | N08 | C09 | 133.6° | 166.5° |
| C14 | C13 | N08 | C06 | 45.0° | 13.4° |
| C14 | C13 | N08 | C12 | 177.0° | 179.8° |
| C14 | C13 | C12 | C17 | 0.2° | 0.3° |
| C14 | C13 | C12 | C11 | 178.9° | 179.5° |
| C13 | C14 | C15 | H151 | 180.0° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.8° | 0.0° |
| C15 | C16 | C17 | H171 | 179.2° | 180.0° |
| C16 | C15 | C14 | H141 | 180.0° | 179.9° |
| S07 | C06 | N08 | C09 | 1.0° | 165.3° |
| S07 | C06 | N08 | N05 | 178.9° | 179.9° |
| S07 | C06 | N05 | C03 | 0.5° | 5.3° |
| S07 | C06 | N08 | C13 | 179.6° | 14.8° |
| S07 | C06 | N05 | H051 | 179.4° | 174.7° |
| O04 | C03 | N05 | C06 | 0.0° | 0.0° |
| O04 | C03 | N05 | C02 | 179.6° | 180.0° |
| O04 | C03 | C02 | C01 | 47.6° | 0.0° |
| O04 | C03 | C02 | H022 | 73.1° | 120.0° |
| O04 | C03 | C02 | H021 | 168.3° | 120.0° |
| O04 | C03 | N05 | H051 | 179.9° | 180.0° |
| N08 | C09 | C10 | H092 | 120.7° | 119.6° |
| N08 | C09 | C10 | H091 | 120.7° | 119.6° |
| C09 | N08 | C06 | C13 | 178.5° | 179.9° |
| C09 | N08 | C06 | N05 | 179.9° | 14.7° |
| C09 | N08 | C13 | C12 | 43.4° | 13.7° |
| N08 | C09 | C10 | C11 | 0.7° | 63.2° |
| N08 | C09 | C10 | H101 | 119.9° | 56.6° |
| N08 | C09 | C10 | H102 | 121.2° | 177.0° |
| N08 | C09 | H092 | H091 | 117.8° | 120.8° |
| C10 | C09 | N08 | C06 | 138.7° | 135.3° |
| C10 | C09 | N08 | C13 | 42.5° | 44.7° |
| C09 | C10 | C11 | H101 | 120.5° | 119.8° |
| C09 | C10 | C11 | H102 | 120.5° | 119.9° |
| C09 | C10 | C11 | C12 | 43.8° | 51.4° |
| C09 | C10 | H101 | H102 | 118.4° | 120.4° |
| C10 | C09 | H092 | H091 | 117.8° | 120.9° |
| C09 | C10 | C11 | H111 | 164.1° | 171.7° |
| C09 | C10 | C11 | H112 | 76.5° | 68.8° |
| N08 | C06 | N05 | C03 | 179.5° | 174.8° |
| C06 | N08 | C13 | C12 | 138.0° | 166.4° |
| C06 | N08 | C09 | H092 | 100.5° | 105.1° |
| C06 | N08 | C09 | H091 | 18.1° | 15.8° |
| N08 | C06 | N05 | H051 | 0.5° | 5.2° |
| C06 | N05 | C03 | H051 | 180.0° | 180.0° |
| C06 | N05 | C03 | C02 | 179.6° | 180.0° |
| N05 | C06 | N08 | C13 | 1.5° | 165.2° |
| N05 | C03 | C02 | C01 | 132.8° | 180.0° |
| N05 | C03 | C02 | H022 | 106.6° | 60.0° |
| N05 | C03 | C02 | H021 | 12.1° | 60.0° |
| C03 | C02 | C01 | H022 | 120.6° | 120.0° |
| C03 | C02 | C01 | H021 | 120.7° | 120.1° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 59.9° |
| C03 | C02 | H022 | H021 | 118.0° | 120.0° |
| C02 | C03 | N05 | H051 | 0.4° | 0.0° |
| N08 | C13 | C12 | C17 | 177.4° | 179.5° |
| N08 | C13 | C12 | C11 | 1.7° | 0.7° |
| C13 | N08 | C09 | H092 | 78.2° | 74.9° |
| C13 | N08 | C09 | H091 | 163.2° | 164.3° |
| N08 | C13 | C14 | H141 | 3.1° | 0.3° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C01 | C02 | H022 | H021 | 118.0° | 119.9° |
| C13 | C12 | C17 | C16 | 0.6° | 0.2° |
| C13 | C12 | C11 | C10 | 47.6° | 20.8° |
| C13 | C12 | C17 | C11 | 179.0° | 179.8° |
| C13 | C12 | C17 | H171 | 179.4° | 179.8° |
| C13 | C12 | C11 | H111 | 167.8° | 141.0° |
| C13 | C12 | C11 | H112 | 72.7° | 99.5° |
| C12 | C13 | C14 | H141 | 179.8° | 179.9° |
| C16 | C17 | C12 | H171 | 180.0° | 179.9° |
| C16 | C17 | C12 | C11 | 178.4° | 179.6° |
| C17 | C16 | C15 | H151 | 179.6° | 179.9° |
| C10 | C11 | C12 | C17 | 131.5° | 159.4° |
| C10 | C11 | C12 | H111 | 120.3° | 120.2° |
| C10 | C11 | C12 | H112 | 120.3° | 120.3° |
| C11 | C10 | H101 | H102 | 118.4° | 120.2° |
| C11 | C10 | C09 | H092 | 121.4° | 56.4° |
| C11 | C10 | C09 | H091 | 120.0° | 177.2° |
| C10 | C11 | H111 | H112 | 119.2° | 119.5° |
| C17 | C12 | C11 | H111 | 11.2° | 39.2° |
| C17 | C12 | C11 | H112 | 108.3° | 80.3° |
| C12 | C17 | C16 | H161 | 179.2° | 180.0° |
| C12 | C11 | C10 | H101 | 76.7° | 68.4° |
| C12 | C11 | C10 | H102 | 164.3° | 171.3° |
| C11 | C12 | C17 | H171 | 1.6° | 0.4° |
| C12 | C11 | H111 | H112 | 119.2° | 119.5° |
| H101 | C10 | C09 | H092 | 0.9° | 176.2° |
| H101 | C10 | C09 | H091 | 119.4° | 63.0° |
| H101 | C10 | C11 | H111 | 43.5° | 51.9° |
| H101 | C10 | C11 | H112 | 163.0° | 171.3° |
| H102 | C10 | C09 | H092 | 118.1° | 63.5° |
| H102 | C10 | C09 | H091 | 0.5° | 57.4° |
| H102 | C10 | C11 | H111 | 75.4° | 68.4° |
| H102 | C10 | C11 | H112 | 44.0° | 51.1° |
| H151 | C15 | C14 | H141 | 0.0° | 0.0° |
| H151 | C15 | C16 | H161 | 0.5° | 0.1° |
| H171 | C17 | C16 | H161 | 0.8° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H022 | 59.4° | 180.0° |
| H011 | C01 | C02 | H021 | 59.3° | 60.1° |
| H012 | C01 | C02 | H022 | 179.3° | 60.0° |
| H012 | C01 | C02 | H021 | 60.7° | 59.9° |
| H013 | C01 | C02 | H022 | 60.6° | 60.1° |
| H013 | C01 | C02 | H021 | 179.3° | 180.0° |
