A1DAN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL19 | C15 | sing | 1.74Å | 1.78Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | CL20 | sing | 1.74Å | 1.78Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | S10 | sing | 1.76Å | 1.82Å | |
| S10 | O11 | doub | 1.42Å | 1.46Å | |
| S10 | O12 | doub | 1.42Å | 1.46Å | |
| S10 | N09 | sing | 1.66Å | 1.71Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| N09 | C08 | sing | 1.39Å | 1.45Å | |
| C03 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.32Å | 1.32Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.32Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.32Å | Aromatic |
| N07 | C06 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| N09 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL19 | C15 | C16 | 119.9° | 120.0° |
| CL19 | C15 | C14 | 119.7° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C16 | C15 | C14 | 120.5° | 119.9° |
| C15 | C16 | H6 | 120.1° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C17 | C16 | H6 | 120.1° | 119.9° |
| C16 | C17 | H7 | 120.1° | 120.0° |
| C15 | C14 | CL20 | 118.3° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C17 | C18 | C13 | 120.7° | 120.1° |
| C18 | C17 | H7 | 120.1° | 120.0° |
| C17 | C18 | H8 | 119.7° | 120.0° |
| CL20 | C14 | C13 | 121.9° | 120.0° |
| C14 | C13 | C18 | 119.4° | 120.0° |
| C14 | C13 | S10 | 122.8° | 120.0° |
| C18 | C13 | S10 | 117.8° | 120.0° |
| C13 | C18 | H8 | 119.7° | 120.0° |
| C13 | S10 | O11 | 110.7° | 106.4° |
| C13 | S10 | O12 | 114.3° | 106.4° |
| C13 | S10 | N09 | 108.9° | 107.2° |
| O11 | S10 | O12 | 100.3° | 123.1° |
| O11 | S10 | N09 | 110.7° | 106.4° |
| O12 | S10 | N09 | 111.7° | 106.4° |
| S10 | N09 | C08 | 121.2° | 120.0° |
| S10 | N09 | H9 | 106.5° | 120.0° |
| C01 | O02 | C03 | 114.2° | 117.1° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C03 | C08 | 120.2° | 120.1° |
| O02 | C03 | N04 | 120.3° | 120.1° |
| N09 | C08 | C03 | 120.4° | 120.1° |
| N09 | C08 | N07 | 120.0° | 120.2° |
| C08 | N09 | H9 | 106.5° | 120.0° |
| C08 | C03 | N04 | 119.5° | 119.8° |
| C03 | C08 | N07 | 119.7° | 119.7° |
| C03 | N04 | C05 | 121.3° | 120.0° |
| C08 | N07 | C06 | 120.4° | 120.0° |
| N04 | C05 | C06 | 118.7° | 120.2° |
| N04 | C05 | H4 | 120.7° | 119.9° |
| N07 | C06 | C05 | 120.5° | 120.3° |
| N07 | C06 | H5 | 119.8° | 119.9° |
| C06 | C05 | H4 | 120.7° | 119.8° |
| C05 | C06 | H5 | 119.8° | 119.9° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL19 | C15 | C16 | C14 | 179.9° | 180.0° |
| CL19 | C15 | C16 | C17 | 180.0° | 180.0° |
| CL19 | C15 | C14 | CL20 | 0.1° | 0.1° |
| CL19 | C15 | C14 | C13 | 180.0° | 180.0° |
| CL19 | C15 | C16 | H6 | 0.0° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C15 | C14 | CL20 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.1° |
| C16 | C17 | C18 | H7 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.1° | 0.5° |
| C16 | C17 | C18 | H8 | 179.9° | 179.9° |
| C15 | C14 | CL20 | C13 | 179.9° | 179.9° |
| C15 | C14 | C13 | C18 | 0.2° | 0.3° |
| C15 | C14 | C13 | S10 | 179.9° | 180.0° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.2° | 0.6° |
| C17 | C18 | C13 | H8 | 180.0° | 179.5° |
| C17 | C18 | C13 | S10 | 179.9° | 179.7° |
| C18 | C17 | C16 | H6 | 180.0° | 179.8° |
| CL20 | C14 | C13 | C18 | 179.8° | 179.8° |
| CL20 | C14 | C13 | S10 | 0.0° | 0.1° |
| C14 | C13 | C18 | S10 | 179.7° | 179.7° |
| C14 | C13 | S10 | O11 | 123.0° | 49.8° |
| C14 | C13 | S10 | O12 | 10.7° | 177.3° |
| C14 | C13 | S10 | N09 | 115.0° | 63.8° |
| C14 | C13 | C18 | H8 | 179.8° | 179.9° |
| C18 | C13 | S10 | O11 | 57.3° | 130.6° |
| C18 | C13 | S10 | O12 | 169.6° | 2.3° |
| C18 | C13 | S10 | N09 | 64.7° | 115.9° |
| C13 | C18 | C17 | H7 | 179.9° | 179.8° |
| C13 | S10 | O11 | O12 | 121.1° | 122.9° |
| C13 | S10 | O11 | N09 | 120.9° | 114.1° |
| C13 | S10 | O12 | N09 | 124.2° | 114.1° |
| C13 | S10 | N09 | C08 | 135.2° | 63.2° |
| S10 | C13 | C18 | H8 | 0.0° | 0.2° |
| C13 | S10 | N09 | H9 | 103.2° | 116.9° |
| O11 | S10 | O12 | N09 | 117.3° | 122.9° |
| O11 | S10 | N09 | C08 | 102.8° | 176.8° |
| O11 | S10 | N09 | H9 | 18.8° | 3.3° |
| O12 | S10 | N09 | C08 | 8.0° | 50.4° |
| O12 | S10 | N09 | H9 | 129.6° | 129.6° |
| S10 | N09 | C08 | H9 | 121.7° | 179.9° |
| S10 | N09 | C08 | C03 | 61.2° | 174.5° |
| S10 | N09 | C08 | N07 | 119.4° | 5.6° |
| C01 | O02 | C03 | C08 | 177.6° | 180.0° |
| C01 | O02 | C03 | N04 | 1.7° | 0.3° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.1° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C03 | C08 | N09 | 0.7° | 0.3° |
| O02 | C03 | C08 | N04 | 179.2° | 179.7° |
| O02 | C03 | C08 | N07 | 179.9° | 179.7° |
| O02 | C03 | N04 | C05 | 179.8° | 179.7° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| N09 | C08 | C03 | N07 | 179.5° | 180.0° |
| N09 | C08 | C03 | N04 | 179.9° | 180.0° |
| N09 | C08 | N07 | C06 | 179.9° | 180.0° |
| C08 | C03 | N04 | C05 | 0.6° | 0.0° |
| C03 | C08 | N07 | C06 | 0.4° | 0.0° |
| C03 | C08 | N09 | H9 | 177.1° | 5.6° |
| N04 | C03 | C08 | N07 | 0.7° | 0.0° |
| C03 | N04 | C05 | C06 | 0.3° | 0.0° |
| C03 | N04 | C05 | H4 | 179.7° | 180.0° |
| C08 | N07 | C06 | C05 | 0.1° | 0.0° |
| C08 | N07 | C06 | H5 | 179.9° | 180.0° |
| N07 | C08 | N09 | H9 | 2.3° | 174.4° |
| N04 | C05 | C06 | N07 | 0.0° | 0.0° |
| N04 | C05 | C06 | H4 | 180.0° | 179.9° |
| N04 | C05 | C06 | H5 | 180.0° | 180.0° |
| N07 | C06 | C05 | H5 | 180.0° | 180.0° |
| N07 | C06 | C05 | H4 | 179.9° | 180.0° |
| H1 | C01 | H2 | H3 | 119.9° | 119.9° |
| H4 | C05 | C06 | H5 | 0.0° | 0.1° |
| H6 | C16 | C17 | H7 | 0.0° | 0.0° |
| H7 | C17 | C18 | H8 | 0.2° | 0.2° |
