3MQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.34Å | 1.33Å | Aromatic |
| C10 | S09 | sing | 1.76Å | 1.71Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | C01 | sing | 1.47Å | 1.44Å | Aromatic |
| C01 | O05 | sing | 1.35Å | 1.37Å | Aromatic |
| C01 | C02 | doub | 1.37Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.44Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| N04 | C03 | doub | 1.30Å | 1.31Å | Aromatic |
| C03 | C06 | sing | 1.51Å | 1.52Å | |
| O05 | N04 | sing | 1.21Å | 1.35Å | Aromatic |
| C06 | O07 | sing | 1.43Å | 1.39Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| O07 | HO07 | sing | 0.97Å | 0.95Å | |
| S09 | C08 | sing | 1.76Å | 1.70Å | Aromatic |
| C12 | C08 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | S09 | 112.5° | 110.0° |
| C11 | C10 | H10 | 123.7° | 125.1° |
| C10 | C11 | C12 | 112.3° | 115.2° |
| C10 | C11 | H11 | 123.8° | 122.4° |
| S09 | C10 | H10 | 123.8° | 125.0° |
| C10 | S09 | C08 | 91.7° | 91.0° |
| C08 | C01 | O05 | 121.6° | 127.0° |
| C08 | C01 | C02 | 129.0° | 126.9° |
| C01 | C08 | S09 | 121.7° | 125.4° |
| C01 | C08 | C12 | 126.8° | 125.3° |
| O05 | C01 | C02 | 109.4° | 106.1° |
| C01 | O05 | N04 | 109.8° | 111.4° |
| C01 | C02 | C03 | 102.3° | 103.9° |
| C01 | C02 | H02 | 128.9° | 128.1° |
| C03 | C02 | H02 | 128.9° | 128.0° |
| C02 | C03 | N04 | 111.9° | 106.7° |
| C02 | C03 | C06 | 120.6° | 126.7° |
| N04 | C03 | C06 | 127.5° | 126.6° |
| C03 | N04 | O05 | 106.7° | 112.0° |
| C03 | C06 | O07 | 112.5° | 109.5° |
| C03 | C06 | H06 | 108.4° | 109.5° |
| C03 | C06 | H06A | 108.5° | 109.5° |
| O07 | C06 | H06 | 108.5° | 109.5° |
| O07 | C06 | H06A | 108.5° | 109.5° |
| C06 | O07 | HO07 | 109.5° | 114.0° |
| H06 | C06 | H06A | 110.4° | 109.5° |
| S09 | C08 | C12 | 111.6° | 109.4° |
| C08 | C12 | C11 | 112.0° | 114.4° |
| C08 | C12 | H12 | 124.0° | 122.8° |
| C12 | C11 | H11 | 123.9° | 122.4° |
| C11 | C12 | H12 | 124.0° | 122.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | S09 | H10 | 180.0° | 179.7° |
| C11 | C10 | S09 | C08 | 0.3° | 0.0° |
| C10 | C11 | C12 | C08 | 0.0° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | S09 | C08 | C01 | 179.5° | 180.0° |
| C10 | S09 | C08 | C12 | 0.3° | 0.0° |
| S09 | C10 | C11 | C12 | 0.2° | 0.0° |
| S09 | C10 | C11 | H11 | 179.8° | 179.9° |
| H10 | C10 | S09 | C08 | 179.7° | 179.7° |
| H10 | C10 | C11 | C12 | 179.8° | 179.7° |
| H10 | C10 | C11 | H11 | 0.2° | 0.2° |
| C08 | C01 | O05 | C02 | 178.7° | 179.7° |
| C08 | C01 | C02 | C03 | 179.5° | 179.7° |
| C08 | C01 | C02 | H02 | 0.4° | 0.3° |
| C08 | C01 | O05 | N04 | 180.0° | 179.7° |
| C01 | C08 | S09 | C12 | 179.8° | 180.0° |
| C01 | C08 | C12 | C11 | 179.5° | 179.9° |
| C01 | C08 | C12 | H12 | 0.5° | 0.0° |
| O05 | C01 | C02 | C03 | 1.0° | 0.0° |
| O05 | C01 | C02 | H02 | 179.0° | 180.0° |
| C01 | O05 | N04 | C03 | 1.1° | 0.0° |
| O05 | C01 | C08 | S09 | 162.6° | 180.0° |
| O05 | C01 | C08 | C12 | 17.1° | 0.0° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | N04 | 0.3° | 0.0° |
| C01 | C02 | C03 | C06 | 179.9° | 180.0° |
| C02 | C01 | O05 | N04 | 1.4° | 0.0° |
| C02 | C01 | C08 | S09 | 15.8° | 0.3° |
| C02 | C01 | C08 | C12 | 164.5° | 179.7° |
| C02 | C03 | N04 | C06 | 179.8° | 180.0° |
| C02 | C03 | N04 | O05 | 0.5° | 0.0° |
| C02 | C03 | C06 | O07 | 77.7° | 0.0° |
| C02 | C03 | C06 | H06 | 162.3° | 120.0° |
| C02 | C03 | C06 | H06A | 42.3° | 120.0° |
| H02 | C02 | C03 | N04 | 179.7° | 180.0° |
| H02 | C02 | C03 | C06 | 0.2° | 0.0° |
| N04 | C03 | C06 | O07 | 102.5° | 180.0° |
| N04 | C03 | C06 | H06 | 17.5° | 60.0° |
| N04 | C03 | C06 | H06A | 137.5° | 60.0° |
| C06 | C03 | N04 | O05 | 179.3° | 180.0° |
| C03 | C06 | O07 | H06 | 120.0° | 120.0° |
| C03 | C06 | O07 | H06A | 120.0° | 120.0° |
| C03 | C06 | H06 | H06A | 118.7° | 120.0° |
| C03 | C06 | O07 | HO07 | 180.0° | 179.9° |
| O07 | C06 | H06 | H06A | 118.8° | 120.0° |
| H06 | C06 | O07 | HO07 | 60.0° | 60.0° |
| H06A | C06 | O07 | HO07 | 60.0° | 60.0° |
| S09 | C08 | C12 | C11 | 0.2° | 0.1° |
| S09 | C08 | C12 | H12 | 179.7° | 180.0° |
| C08 | C12 | C11 | H12 | 180.0° | 179.9° |
| C08 | C12 | C11 | H11 | 180.0° | 179.9° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
