A1I3L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.16Å | |
| N03 | C02 | sing | 1.34Å | 1.50Å | |
| N03 | C04 | sing | 1.37Å | 1.64Å | |
| C02 | S06 | sing | 1.77Å | 1.66Å | |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.48Å | 1.50Å | |
| C04 | C05 | doub | 1.34Å | 1.56Å | |
| C10 | N11 | doub | 1.32Å | 1.28Å | Aromatic |
| C07 | C12 | doub | 1.40Å | 1.36Å | Aromatic |
| S06 | C05 | sing | 1.77Å | 1.59Å | |
| N11 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| N03 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 119.2° | 127.4° |
| O01 | C02 | S06 | 132.3° | 127.4° |
| C02 | N03 | C04 | 108.5° | 117.4° |
| N03 | C02 | S06 | 108.5° | 105.2° |
| C02 | N03 | H6 | 125.8° | 121.3° |
| N03 | C04 | C07 | 118.5° | 121.3° |
| N03 | C04 | C05 | 108.6° | 117.5° |
| C04 | N03 | H6 | 125.7° | 121.3° |
| C02 | S06 | C05 | 106.7° | 94.5° |
| C08 | C09 | C10 | 119.2° | 119.3° |
| C09 | C08 | C07 | 120.3° | 118.3° |
| C09 | C08 | H3 | 119.9° | 120.8° |
| C08 | C09 | H4 | 120.4° | 120.4° |
| C09 | C10 | N11 | 119.4° | 121.0° |
| C09 | C10 | H1 | 120.3° | 119.5° |
| C10 | C09 | H4 | 120.4° | 120.3° |
| C08 | C07 | C04 | 115.9° | 120.6° |
| C08 | C07 | C12 | 116.9° | 118.9° |
| C07 | C08 | H3 | 119.9° | 120.9° |
| C07 | C04 | C05 | 132.9° | 121.2° |
| C04 | C07 | C12 | 127.2° | 120.5° |
| C04 | C05 | S06 | 107.7° | 105.4° |
| C04 | C05 | H2 | 126.1° | 127.2° |
| C10 | N11 | C12 | 123.8° | 121.9° |
| N11 | C10 | H1 | 120.3° | 119.5° |
| C07 | C12 | N11 | 120.3° | 120.6° |
| C07 | C12 | H5 | 119.8° | 119.7° |
| S06 | C05 | H2 | 126.1° | 127.4° |
| N11 | C12 | H5 | 119.8° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | S06 | 178.6° | 179.7° |
| O01 | C02 | N03 | C04 | 179.2° | 180.0° |
| O01 | C02 | S06 | C05 | 178.3° | 180.0° |
| O01 | C02 | N03 | H6 | 0.8° | 0.1° |
| C02 | N03 | C04 | H6 | 180.0° | 179.9° |
| C02 | N03 | C04 | C07 | 179.6° | 180.0° |
| C02 | N03 | C04 | C05 | 1.0° | 0.0° |
| N03 | C02 | S06 | C05 | 0.1° | 0.3° |
| C04 | N03 | C02 | S06 | 0.5° | 0.2° |
| N03 | C04 | C07 | C08 | 6.1° | 179.5° |
| N03 | C04 | C07 | C05 | 179.1° | 180.0° |
| N03 | C04 | C07 | C12 | 174.9° | 0.1° |
| N03 | C04 | C05 | S06 | 1.1° | 0.2° |
| N03 | C04 | C05 | H2 | 178.9° | 180.0° |
| C02 | S06 | C05 | C04 | 0.7° | 0.3° |
| C02 | S06 | C05 | H2 | 179.2° | 179.9° |
| S06 | C02 | N03 | H6 | 179.4° | 179.8° |
| C08 | C09 | C10 | H4 | 180.0° | 179.9° |
| C09 | C08 | C07 | H3 | 180.0° | 179.8° |
| C09 | C08 | C07 | C04 | 178.7° | 179.7° |
| C08 | C09 | C10 | N11 | 3.4° | 0.1° |
| C09 | C08 | C07 | C12 | 0.4° | 0.7° |
| C08 | C09 | C10 | H1 | 176.6° | 179.8° |
| C10 | C09 | C08 | C07 | 2.5° | 0.5° |
| C09 | C10 | N11 | H1 | 180.0° | 179.7° |
| C09 | C10 | N11 | C12 | 2.0° | 0.3° |
| C10 | C09 | C08 | H3 | 177.5° | 179.7° |
| C08 | C07 | C04 | C12 | 178.9° | 179.5° |
| C08 | C07 | C04 | C05 | 174.7° | 0.5° |
| C08 | C07 | C12 | N11 | 1.0° | 0.5° |
| C07 | C08 | C09 | H4 | 177.5° | 179.5° |
| C08 | C07 | C12 | H5 | 179.0° | 179.9° |
| C07 | C04 | C05 | S06 | 179.7° | 179.8° |
| C04 | C07 | C12 | N11 | 180.0° | 180.0° |
| C07 | C04 | C05 | H2 | 0.3° | 0.1° |
| C04 | C07 | C08 | H3 | 1.3° | 0.1° |
| C04 | C07 | C12 | H5 | 0.1° | 0.6° |
| C07 | C04 | N03 | H6 | 0.4° | 0.1° |
| C05 | C04 | C07 | C12 | 4.2° | 180.0° |
| C04 | C05 | S06 | H2 | 180.0° | 179.8° |
| C05 | C04 | N03 | H6 | 178.9° | 180.0° |
| C10 | N11 | C12 | C07 | 0.2° | 0.0° |
| N11 | C10 | C09 | H4 | 176.7° | 180.0° |
| C10 | N11 | C12 | H5 | 179.8° | 179.4° |
| C07 | C12 | N11 | H5 | 180.0° | 179.4° |
| C12 | C07 | C08 | H3 | 179.6° | 179.4° |
| C12 | N11 | C10 | H1 | 178.0° | 180.0° |
| H1 | C10 | C09 | H4 | 3.3° | 0.3° |
| H3 | C08 | C09 | H4 | 2.5° | 0.4° |






