A1COW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C08 | doub | 1.21Å | 1.18Å | |
| S02 | C01 | sing | 1.81Å | 1.82Å | |
| S02 | C03 | sing | 1.76Å | 1.82Å | |
| C08 | C10 | sing | 1.48Å | 1.53Å | |
| C08 | N07 | sing | 1.35Å | 1.46Å | |
| C16 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | CL14 | sing | 1.74Å | 1.78Å | |
| C03 | N07 | sing | 1.37Å | 1.48Å | Aromatic |
| C03 | N04 | doub | 1.31Å | 1.47Å | Aromatic |
| N07 | C06 | sing | 1.38Å | 1.45Å | Aromatic |
| N04 | C05 | sing | 1.35Å | 1.44Å | Aromatic |
| C06 | C05 | doub | 1.34Å | 1.50Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C08 | C10 | 118.3° | 120.0° |
| O09 | C08 | N07 | 119.8° | 120.0° |
| C01 | S02 | C03 | 109.2° | 100.0° |
| S02 | C01 | H2 | 109.5° | 109.4° |
| S02 | C01 | H3 | 109.5° | 109.5° |
| S02 | C01 | H4 | 109.4° | 109.5° |
| S02 | C03 | N07 | 126.6° | 125.8° |
| S02 | C03 | N04 | 125.3° | 125.9° |
| C10 | C08 | N07 | 122.0° | 120.0° |
| C08 | C10 | C16 | 121.7° | 120.2° |
| C08 | C10 | C11 | 118.3° | 120.1° |
| C08 | N07 | C03 | 125.6° | 126.6° |
| C08 | N07 | C06 | 126.6° | 126.6° |
| C10 | C16 | C15 | 119.7° | 119.9° |
| C16 | C10 | C11 | 119.9° | 119.7° |
| C10 | C16 | H9 | 120.2° | 120.0° |
| C16 | C15 | C13 | 120.0° | 120.2° |
| C16 | C15 | H1 | 120.0° | 119.9° |
| C15 | C16 | H9 | 120.2° | 120.1° |
| C10 | C11 | C12 | 120.3° | 119.9° |
| C10 | C11 | H7 | 119.8° | 120.0° |
| C15 | C13 | C12 | 120.2° | 120.3° |
| C15 | C13 | CL14 | 120.6° | 119.9° |
| C13 | C15 | H1 | 120.0° | 119.9° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H7 | 119.9° | 120.1° |
| C11 | C12 | H8 | 120.0° | 119.9° |
| C12 | C13 | CL14 | 119.3° | 119.9° |
| C13 | C12 | H8 | 120.0° | 119.9° |
| N07 | C03 | N04 | 108.1° | 108.3° |
| C03 | N07 | C06 | 107.8° | 106.8° |
| C03 | N04 | C05 | 108.4° | 109.5° |
| N07 | C06 | C05 | 108.1° | 106.9° |
| N07 | C06 | H6 | 126.0° | 126.6° |
| N04 | C05 | C06 | 107.6° | 108.5° |
| N04 | C05 | H5 | 126.2° | 125.8° |
| C06 | C05 | H5 | 126.2° | 125.7° |
| C05 | C06 | H6 | 125.9° | 126.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C08 | C10 | N07 | 179.4° | 179.9° |
| O09 | C08 | C10 | C16 | 118.3° | 143.3° |
| O09 | C08 | C10 | C11 | 60.8° | 36.4° |
| O09 | C08 | N07 | C03 | 0.4° | 3.9° |
| O09 | C08 | N07 | C06 | 179.8° | 176.2° |
| C01 | S02 | C03 | N07 | 174.6° | 180.0° |
| C01 | S02 | C03 | N04 | 5.4° | 0.3° |
| S02 | C01 | H2 | H3 | 120.0° | 119.9° |
| S02 | C01 | H2 | H4 | 120.0° | 120.0° |
| S02 | C01 | H3 | H4 | 120.0° | 120.1° |
| S02 | C03 | N07 | C08 | 0.1° | 0.2° |
| S02 | C03 | N07 | N04 | 180.0° | 179.7° |
| S02 | C03 | N07 | C06 | 179.9° | 179.7° |
| S02 | C03 | N04 | C05 | 179.9° | 179.7° |
| C03 | S02 | C01 | H2 | 180.0° | 60.0° |
| C03 | S02 | C01 | H3 | 60.0° | 60.0° |
| C03 | S02 | C01 | H4 | 60.0° | 180.0° |
| C08 | C10 | C16 | C11 | 179.1° | 179.7° |
| C08 | C10 | C16 | C15 | 179.7° | 179.7° |
| C08 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | C08 | N07 | C03 | 179.8° | 176.2° |
| C10 | C08 | N07 | C06 | 0.4° | 3.7° |
| C08 | C10 | C11 | H7 | 0.3° | 0.0° |
| C08 | C10 | C16 | H9 | 0.4° | 0.2° |
| N07 | C08 | C10 | C16 | 62.2° | 36.6° |
| N07 | C08 | C10 | C11 | 118.7° | 143.7° |
| C08 | N07 | C03 | C06 | 179.8° | 179.9° |
| C08 | N07 | C03 | N04 | 179.9° | 180.0° |
| C08 | N07 | C06 | C05 | 179.8° | 179.9° |
| C08 | N07 | C06 | H6 | 0.1° | 0.1° |
| C10 | C16 | C15 | H9 | 180.0° | 180.0° |
| C10 | C16 | C15 | C13 | 0.2° | 0.5° |
| C16 | C10 | C11 | C12 | 0.6° | 0.3° |
| C10 | C16 | C15 | H1 | 179.8° | 179.8° |
| C16 | C10 | C11 | H7 | 179.4° | 179.8° |
| C15 | C16 | C10 | C11 | 0.6° | 0.0° |
| C16 | C15 | C13 | H1 | 180.0° | 179.2° |
| C16 | C15 | C13 | C12 | 0.1° | 0.8° |
| C16 | C15 | C13 | CL14 | 179.9° | 179.7° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H8 | 179.8° | 180.0° |
| C11 | C10 | C16 | H9 | 179.4° | 180.0° |
| C15 | C13 | C12 | C11 | 0.1° | 0.5° |
| C15 | C13 | C12 | CL14 | 179.8° | 179.5° |
| C15 | C13 | C12 | H8 | 179.9° | 179.5° |
| C13 | C15 | C16 | H9 | 179.8° | 179.5° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | CL14 | 180.0° | 180.0° |
| C12 | C13 | C15 | H1 | 179.9° | 180.0° |
| C13 | C12 | C11 | H7 | 179.8° | 180.0° |
| CL14 | C13 | C15 | H1 | 0.0° | 0.5° |
| CL14 | C13 | C12 | H8 | 0.0° | 0.0° |
| N07 | C03 | N04 | C05 | 0.1° | 0.0° |
| C03 | N07 | C06 | C05 | 0.0° | 0.0° |
| C03 | N07 | C06 | H6 | 180.0° | 180.0° |
| N04 | C03 | N07 | C06 | 0.1° | 0.0° |
| C03 | N04 | C05 | C06 | 0.1° | 0.0° |
| C03 | N04 | C05 | H5 | 179.9° | 180.0° |
| N07 | C06 | C05 | N04 | 0.1° | 0.0° |
| N07 | C06 | C05 | H6 | 180.0° | 180.0° |
| N07 | C06 | C05 | H5 | 179.9° | 180.0° |
| N04 | C05 | C06 | H5 | 180.0° | 180.0° |
| N04 | C05 | C06 | H6 | 180.0° | 180.0° |
| H1 | C15 | C16 | H9 | 0.2° | 0.3° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C05 | C06 | H6 | 0.0° | 0.0° |
| H7 | C11 | C12 | H8 | 0.2° | 0.0° |
