A1ABP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | N01 | sing | 1.37Å | 1.40Å | |
| N02 | C03 | sing | 1.35Å | 1.42Å | |
| N05 | C03 | sing | 1.35Å | 1.43Å | |
| N05 | C06 | sing | 1.47Å | 1.53Å | |
| C03 | S04 | doub | 1.71Å | 1.65Å | |
| C06 | C07 | sing | 1.53Å | 1.60Å | |
| C07 | C08 | sing | 1.51Å | 1.57Å | |
| C09 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | CL12 | sing | 1.74Å | 1.77Å | |
| C14 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | N02 | C03 | 118.6° | 120.0° |
| N02 | N01 | H011 | 109.5° | 111.0° |
| N02 | N01 | H012 | 109.5° | 111.0° |
| N01 | N02 | H021 | 120.7° | 120.0° |
| N02 | C03 | N05 | 113.6° | 120.0° |
| N02 | C03 | S04 | 120.5° | 120.0° |
| C03 | N02 | H021 | 120.7° | 120.0° |
| C03 | N05 | C06 | 119.7° | 120.0° |
| N05 | C03 | S04 | 125.9° | 120.0° |
| C03 | N05 | H051 | 120.1° | 120.0° |
| N05 | C06 | C07 | 119.4° | 109.5° |
| N05 | C06 | H061 | 106.9° | 109.5° |
| N05 | C06 | H062 | 106.9° | 109.4° |
| C06 | N05 | H051 | 120.2° | 120.0° |
| C06 | C07 | C08 | 116.9° | 109.5° |
| C07 | C06 | H061 | 106.9° | 109.5° |
| C07 | C06 | H062 | 106.9° | 109.5° |
| C06 | C07 | H071 | 107.6° | 109.5° |
| C06 | C07 | H072 | 107.6° | 109.5° |
| C07 | C08 | C09 | 120.1° | 120.0° |
| C07 | C08 | C14 | 123.9° | 120.0° |
| C08 | C07 | H071 | 107.6° | 109.5° |
| C08 | C07 | H072 | 107.6° | 109.4° |
| C10 | C09 | C08 | 122.6° | 120.0° |
| C09 | C10 | C11 | 117.7° | 120.0° |
| C09 | C10 | H101 | 121.1° | 120.0° |
| C10 | C09 | H091 | 118.7° | 120.0° |
| C09 | C08 | C14 | 116.0° | 120.0° |
| C08 | C09 | H091 | 118.7° | 120.0° |
| C10 | C11 | C13 | 122.4° | 120.0° |
| C10 | C11 | CL12 | 117.5° | 120.0° |
| C11 | C10 | H101 | 121.1° | 120.0° |
| C08 | C14 | C13 | 122.4° | 120.0° |
| C08 | C14 | H141 | 118.8° | 120.0° |
| C13 | C11 | CL12 | 120.1° | 120.0° |
| C11 | C13 | C14 | 118.9° | 120.0° |
| C11 | C13 | H131 | 120.6° | 120.0° |
| C14 | C13 | H131 | 120.5° | 120.0° |
| C13 | C14 | H141 | 118.8° | 120.0° |
| H061 | C06 | H062 | 109.4° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H011 | N01 | H012 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | N02 | C03 | H021 | 180.0° | 180.0° |
| N01 | N02 | C03 | N05 | 179.0° | 0.0° |
| N01 | N02 | C03 | S04 | 0.3° | 180.0° |
| N02 | N01 | H011 | H012 | 120.0° | 124.0° |
| N02 | C03 | N05 | S04 | 178.6° | 180.0° |
| N02 | C03 | N05 | C06 | 178.1° | 180.0° |
| C03 | N02 | N01 | H011 | 180.0° | 180.0° |
| C03 | N02 | N01 | H012 | 60.0° | 56.0° |
| N02 | C03 | N05 | H051 | 1.9° | 0.1° |
| C03 | N05 | C06 | H051 | 180.0° | 179.9° |
| C03 | N05 | C06 | C07 | 61.7° | 179.9° |
| C03 | N05 | C06 | H061 | 59.7° | 59.9° |
| C03 | N05 | C06 | H062 | 176.9° | 60.0° |
| N05 | C03 | N02 | H021 | 1.0° | 179.9° |
| C06 | N05 | C03 | S04 | 3.3° | 0.1° |
| N05 | C06 | C07 | H061 | 121.4° | 120.0° |
| N05 | C06 | C07 | H062 | 121.4° | 120.0° |
| N05 | C06 | C07 | C08 | 138.4° | 180.0° |
| N05 | C06 | H061 | H062 | 115.5° | 119.9° |
| N05 | C06 | C07 | H071 | 100.5° | 60.0° |
| N05 | C06 | C07 | H072 | 17.3° | 60.0° |
| S04 | C03 | N02 | H021 | 179.7° | 0.0° |
| S04 | C03 | N05 | H051 | 176.7° | 180.0° |
| C06 | C07 | C08 | H071 | 121.1° | 120.1° |
| C06 | C07 | C08 | H072 | 121.1° | 120.0° |
| C06 | C07 | C08 | C09 | 55.6° | 89.2° |
| C06 | C07 | C08 | C14 | 124.0° | 90.0° |
| C07 | C06 | H061 | H062 | 115.5° | 120.1° |
| C06 | C07 | H071 | H072 | 116.6° | 120.0° |
| C07 | C06 | N05 | H051 | 118.3° | 0.0° |
| C07 | C08 | C09 | C10 | 179.9° | 179.7° |
| C07 | C08 | C09 | C14 | 179.7° | 179.2° |
| C07 | C08 | C14 | C13 | 179.9° | 180.0° |
| C08 | C07 | C06 | H061 | 17.0° | 60.0° |
| C08 | C07 | C06 | H062 | 100.2° | 60.0° |
| C08 | C07 | H071 | H072 | 116.6° | 119.9° |
| C07 | C08 | C09 | H091 | 0.1° | 0.2° |
| C07 | C08 | C14 | H141 | 0.2° | 0.1° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C10 | C09 | C08 | C14 | 0.4° | 0.5° |
| C09 | C10 | C11 | C13 | 0.2° | 0.3° |
| C09 | C10 | C11 | CL12 | 179.4° | 179.7° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C09 | C08 | C14 | C13 | 0.5° | 0.9° |
| C08 | C09 | C10 | H101 | 179.7° | 179.7° |
| C09 | C08 | C07 | H071 | 176.7° | 150.8° |
| C09 | C08 | C07 | H072 | 65.4° | 30.8° |
| C09 | C08 | C14 | H141 | 179.5° | 179.2° |
| C10 | C11 | C13 | CL12 | 179.2° | 179.9° |
| C10 | C11 | C13 | C14 | 0.3° | 0.1° |
| C10 | C11 | C13 | H131 | 179.7° | 180.0° |
| C11 | C10 | C09 | H091 | 179.7° | 179.9° |
| C08 | C14 | C13 | C11 | 0.4° | 0.6° |
| C08 | C14 | C13 | H141 | 180.0° | 179.9° |
| C08 | C14 | C13 | H131 | 179.6° | 179.4° |
| C14 | C08 | C07 | H071 | 2.9° | 30.1° |
| C14 | C08 | C07 | H072 | 114.9° | 150.0° |
| C14 | C08 | C09 | H091 | 179.6° | 179.4° |
| C11 | C13 | C14 | H131 | 180.0° | 179.9° |
| C13 | C11 | C10 | H101 | 179.8° | 180.0° |
| C11 | C13 | C14 | H141 | 179.5° | 179.4° |
| CL12 | C11 | C13 | C14 | 179.5° | 180.0° |
| CL12 | C11 | C10 | H101 | 0.6° | 0.0° |
| CL12 | C11 | C13 | H131 | 0.5° | 0.1° |
| H101 | C10 | C09 | H091 | 0.3° | 0.4° |
| H131 | C13 | C14 | H141 | 0.5° | 0.5° |
| H061 | C06 | C07 | H071 | 138.1° | 60.0° |
| H061 | C06 | C07 | H072 | 104.1° | 180.0° |
| H061 | C06 | N05 | H051 | 120.3° | 120.0° |
| H062 | C06 | C07 | H071 | 20.9° | 180.0° |
| H062 | C06 | C07 | H072 | 138.7° | 60.0° |
| H062 | C06 | N05 | H051 | 3.1° | 120.1° |
| H011 | N01 | N02 | H021 | 0.0° | 0.0° |
| H012 | N01 | N02 | H021 | 120.0° | 123.9° |
