3IS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C3 | N | sing | 1.40Å | 1.40Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| N | C4 | sing | 1.34Å | 1.36Å | |
| C4 | O | doub | 1.21Å | 1.23Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C1 | 119.5° | 120.1° |
| CL | C | C7 | 118.7° | 120.2° |
| C1 | C | C7 | 121.7° | 119.8° |
| C | C1 | C2 | 119.6° | 120.4° |
| C | C1 | H6 | 120.2° | 119.8° |
| C | C7 | C6 | 118.8° | 119.9° |
| C | C7 | H4 | 120.6° | 120.0° |
| C1 | C2 | C3 | 118.6° | 120.1° |
| C1 | C2 | H5 | 120.7° | 119.9° |
| C2 | C1 | H6 | 120.2° | 119.8° |
| C7 | C6 | C3 | 119.9° | 120.8° |
| C7 | C6 | C5 | 131.9° | 132.8° |
| C6 | C7 | H4 | 120.6° | 120.1° |
| C2 | C3 | C6 | 121.2° | 119.0° |
| C2 | C3 | N | 129.5° | 130.8° |
| C3 | C2 | H5 | 120.7° | 119.9° |
| C3 | C6 | C5 | 108.2° | 106.3° |
| C6 | C3 | N | 109.2° | 110.3° |
| C6 | C5 | C4 | 103.2° | 104.1° |
| C6 | C5 | H2 | 111.1° | 110.5° |
| C6 | C5 | H3 | 111.0° | 110.6° |
| C3 | N | C4 | 111.7° | 112.2° |
| C3 | N | H1 | 124.1° | 123.9° |
| C5 | C4 | N | 107.6° | 107.1° |
| C5 | C4 | O | 126.8° | 126.4° |
| C4 | C5 | H2 | 111.0° | 110.5° |
| C4 | C5 | H3 | 111.0° | 110.5° |
| N | C4 | O | 125.5° | 126.4° |
| C4 | N | H1 | 124.1° | 123.9° |
| H2 | C5 | H3 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C1 | C7 | 179.1° | 180.0° |
| CL | C | C1 | C2 | 178.0° | 179.9° |
| CL | C | C7 | C6 | 177.9° | 180.0° |
| CL | C | C7 | H4 | 2.1° | 0.1° |
| CL | C | C1 | H6 | 1.9° | 0.1° |
| C | C1 | C2 | H6 | 180.0° | 180.0° |
| C1 | C | C7 | C6 | 1.2° | 0.0° |
| C | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C | C7 | H4 | 178.7° | 179.9° |
| C | C1 | C2 | H5 | 179.7° | 180.0° |
| C7 | C | C1 | C2 | 1.1° | 0.0° |
| C | C7 | C6 | H4 | 180.0° | 179.9° |
| C | C7 | C6 | C3 | 0.6° | 0.0° |
| C | C7 | C6 | C5 | 178.1° | 180.0° |
| C7 | C | C1 | H6 | 178.9° | 179.9° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 0.3° | 0.1° |
| C1 | C2 | C3 | N | 177.6° | 180.0° |
| C7 | C6 | C3 | C2 | 0.2° | 0.0° |
| C7 | C6 | C3 | C5 | 179.0° | 180.0° |
| C7 | C6 | C3 | N | 178.1° | 180.0° |
| C7 | C6 | C5 | C4 | 177.1° | 179.8° |
| C7 | C6 | C5 | H2 | 63.9° | 61.5° |
| C7 | C6 | C5 | H3 | 58.1° | 61.1° |
| C2 | C3 | C6 | N | 178.3° | 179.9° |
| C2 | C3 | C6 | C5 | 179.1° | 179.9° |
| C2 | C3 | N | C4 | 177.6° | 179.8° |
| C2 | C3 | N | H1 | 2.5° | 0.3° |
| C3 | C2 | C1 | H6 | 179.7° | 179.8° |
| C3 | C6 | C5 | C4 | 1.7° | 0.2° |
| C6 | C3 | N | C4 | 0.5° | 0.1° |
| C6 | C3 | N | H1 | 179.4° | 179.8° |
| C3 | C6 | C5 | H2 | 117.3° | 118.5° |
| C3 | C6 | C5 | H3 | 120.7° | 118.9° |
| C3 | C6 | C7 | H4 | 179.4° | 179.9° |
| C6 | C3 | C2 | H5 | 179.7° | 180.0° |
| C5 | C6 | C3 | N | 0.8° | 0.0° |
| C6 | C5 | C4 | H2 | 119.0° | 118.7° |
| C6 | C5 | C4 | H3 | 119.0° | 118.8° |
| C6 | C5 | C4 | N | 2.0° | 0.3° |
| C6 | C5 | C4 | O | 175.7° | 180.0° |
| C6 | C5 | H2 | H3 | 122.9° | 122.8° |
| C5 | C6 | C7 | H4 | 1.9° | 0.1° |
| C3 | N | C4 | C5 | 1.6° | 0.3° |
| C3 | N | C4 | H1 | 180.0° | 179.9° |
| C3 | N | C4 | O | 176.1° | 180.0° |
| N | C3 | C2 | H5 | 2.4° | 0.1° |
| C5 | C4 | N | O | 177.7° | 179.7° |
| C5 | C4 | N | H1 | 178.3° | 179.7° |
| C4 | C5 | H2 | H3 | 122.9° | 122.5° |
| N | C4 | C5 | H2 | 117.0° | 118.4° |
| N | C4 | C5 | H3 | 121.0° | 119.1° |
| O | C4 | N | H1 | 3.9° | 0.0° |
| O | C4 | C5 | H2 | 65.3° | 61.3° |
| O | C4 | C5 | H3 | 56.7° | 61.2° |
| H5 | C2 | C1 | H6 | 0.3° | 0.0° |
