A1COM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S12 | C11 | sing | 1.76Å | 1.73Å | Aromatic |
| S12 | C02 | sing | 1.71Å | 1.73Å | Aromatic |
| C11 | C04 | doub | 1.35Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C02 | N03 | doub | 1.29Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.32Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.39Å | |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N09 | doub | 1.32Å | 1.32Å | Aromatic |
| C08 | N09 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | 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 | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | S12 | C02 | 95.5° | 90.4° |
| S12 | C11 | C04 | 104.1° | 107.9° |
| S12 | C11 | H8 | 128.0° | 126.0° |
| S12 | C02 | C01 | 126.7° | 124.8° |
| S12 | C02 | N03 | 106.3° | 110.5° |
| C11 | C04 | N03 | 116.3° | 114.1° |
| C11 | C04 | C05 | 123.5° | 123.0° |
| C04 | C11 | H8 | 127.9° | 126.1° |
| C01 | C02 | N03 | 127.0° | 124.7° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | N03 | C04 | 117.7° | 117.1° |
| N03 | C04 | C05 | 120.1° | 122.9° |
| C04 | C05 | C06 | 122.6° | 120.5° |
| C04 | C05 | C10 | 117.9° | 120.6° |
| C05 | C06 | C07 | 118.1° | 118.3° |
| C06 | C05 | C10 | 119.4° | 118.9° |
| C05 | C06 | H5 | 120.9° | 120.9° |
| C06 | C07 | C08 | 119.0° | 119.3° |
| C07 | C06 | H5 | 121.0° | 120.8° |
| C06 | C07 | H6 | 120.5° | 120.3° |
| C05 | C10 | N09 | 121.1° | 120.6° |
| C05 | C10 | H1 | 119.5° | 119.7° |
| C07 | C08 | N09 | 121.6° | 121.0° |
| C08 | C07 | H6 | 120.5° | 120.4° |
| C07 | C08 | H7 | 119.2° | 119.5° |
| C10 | N09 | C08 | 120.8° | 121.9° |
| N09 | C10 | H1 | 119.4° | 119.7° |
| N09 | C08 | H7 | 119.2° | 119.5° |
| 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) |
| S12 | C11 | C04 | H8 | 180.0° | 179.9° |
| C11 | S12 | C02 | C01 | 180.0° | 180.0° |
| C11 | S12 | C02 | N03 | 0.1° | 0.3° |
| S12 | C11 | C04 | N03 | 0.3° | 0.1° |
| S12 | C11 | C04 | C05 | 179.8° | 179.8° |
| C02 | S12 | C11 | C04 | 0.2° | 0.2° |
| S12 | C02 | C01 | N03 | 179.9° | 179.7° |
| S12 | C02 | N03 | C04 | 0.0° | 0.3° |
| S12 | C02 | C01 | H2 | 0.0° | 90.3° |
| S12 | C02 | C01 | H3 | 120.0° | 29.7° |
| S12 | C02 | C01 | H4 | 120.0° | 149.7° |
| C02 | S12 | C11 | H8 | 179.8° | 179.9° |
| C11 | C04 | N03 | C02 | 0.2° | 0.1° |
| C11 | C04 | N03 | C05 | 179.5° | 179.9° |
| C11 | C04 | C05 | C06 | 8.8° | 174.9° |
| C11 | C04 | C05 | C10 | 171.3° | 5.0° |
| C01 | C02 | N03 | C04 | 179.8° | 180.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.1° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | N03 | C04 | C05 | 179.7° | 179.9° |
| N03 | C02 | C01 | H2 | 179.8° | 90.1° |
| N03 | C02 | C01 | H3 | 59.8° | 150.0° |
| N03 | C02 | C01 | H4 | 60.1° | 30.0° |
| N03 | C04 | C05 | C06 | 171.7° | 5.0° |
| N03 | C04 | C05 | C10 | 8.2° | 175.0° |
| N03 | C04 | C11 | H8 | 179.7° | 180.0° |
| C04 | C05 | C06 | C10 | 179.9° | 179.9° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C04 | C05 | C10 | N09 | 179.6° | 179.9° |
| C04 | C05 | C10 | H1 | 0.4° | 0.3° |
| C04 | C05 | C06 | H5 | 0.2° | 0.1° |
| C05 | C04 | C11 | H8 | 0.2° | 0.1° |
| C05 | C06 | C07 | H5 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C06 | C05 | C10 | N09 | 0.5° | 0.0° |
| C06 | C05 | C10 | H1 | 179.5° | 179.6° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 0.2° | 0.0° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C06 | C07 | C08 | N09 | 0.1° | 0.1° |
| C06 | C07 | C08 | H7 | 179.9° | 179.9° |
| C05 | C10 | N09 | H1 | 180.0° | 179.6° |
| C05 | C10 | N09 | C08 | 0.4° | 0.1° |
| C10 | C05 | C06 | H5 | 179.7° | 180.0° |
| C07 | C08 | N09 | C10 | 0.1° | 0.1° |
| C07 | C08 | N09 | H7 | 180.0° | 179.9° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C10 | N09 | C08 | H7 | 179.9° | 180.0° |
| C08 | N09 | C10 | H1 | 179.6° | 179.7° |
| N09 | C08 | C07 | H6 | 179.9° | 179.9° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C06 | C07 | H6 | 0.0° | 0.0° |
| H6 | C07 | C08 | H7 | 0.1° | 0.1° |
