6QM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | doub | 1.27Å | 1.28Å | Aromatic |
| N1 | S1 | sing | 1.57Å | 1.70Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.43Å | Aromatic |
| C4 | S1 | sing | 1.77Å | 1.74Å | Aromatic |
| C6 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.46Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | O33 | sing | 1.36Å | 1.39Å | |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.33Å | Aromatic |
| C21 | O30 | sing | 1.36Å | 1.24Å | |
| C22 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | O29 | sing | 1.36Å | 1.30Å | |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | CAL | sing | 1.51Å | 1.50Å | |
| O33 | C34 | sing | 1.43Å | 1.48Å | |
| C34 | CAA | sing | 1.53Å | 1.52Å | |
| CAL | CAB | sing | 1.53Å | 1.55Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O30 | H30 | sing | 0.97Å | 0.95Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | S1 | 115.6° | 110.1° |
| N1 | N2 | C3 | 112.1° | 119.8° |
| N1 | S1 | C4 | 89.8° | 95.4° |
| N2 | C3 | C4 | 115.3° | 111.6° |
| N2 | C3 | C6 | 121.3° | 124.2° |
| C4 | C3 | C6 | 123.4° | 124.2° |
| C3 | C4 | C7 | 127.0° | 128.5° |
| C3 | C4 | S1 | 107.0° | 103.1° |
| C3 | C6 | C21 | 121.4° | 120.1° |
| C3 | C6 | C25 | 116.0° | 120.1° |
| C7 | C4 | S1 | 126.0° | 128.4° |
| C4 | C7 | C16 | 114.5° | 120.1° |
| C4 | C7 | C12 | 123.7° | 120.1° |
| C21 | C6 | C25 | 122.3° | 119.8° |
| C6 | C21 | C22 | 123.1° | 119.9° |
| C6 | C21 | O30 | 120.2° | 120.1° |
| C6 | C25 | C24 | 114.3° | 119.9° |
| C6 | C25 | H25 | 122.9° | 120.0° |
| C16 | C7 | C12 | 121.8° | 119.8° |
| C7 | C16 | C15 | 120.4° | 119.9° |
| C7 | C16 | H16 | 119.8° | 120.0° |
| C7 | C12 | C13 | 116.3° | 119.9° |
| C7 | C12 | H12 | 121.8° | 120.1° |
| C16 | C15 | C14 | 119.1° | 120.1° |
| C15 | C16 | H16 | 119.8° | 120.1° |
| C16 | C15 | H15 | 120.4° | 120.0° |
| C15 | C14 | C13 | 121.1° | 120.2° |
| C15 | C14 | O33 | 116.3° | 119.9° |
| C14 | C15 | H15 | 120.4° | 119.9° |
| C13 | C14 | O33 | 122.5° | 119.9° |
| C14 | C13 | C12 | 121.2° | 120.1° |
| C14 | C13 | H13 | 119.4° | 119.9° |
| C14 | O33 | C34 | 105.9° | 117.0° |
| C13 | C12 | H12 | 121.8° | 120.0° |
| C12 | C13 | H13 | 119.4° | 120.0° |
| C22 | C21 | O30 | 116.7° | 120.1° |
| C21 | C22 | C23 | 114.0° | 120.0° |
| C21 | C22 | H22 | 123.0° | 120.0° |
| C21 | O30 | H30 | 109.5° | 114.0° |
| C22 | C23 | C24 | 124.9° | 120.2° |
| C22 | C23 | O29 | 118.1° | 119.9° |
| C23 | C22 | H22 | 123.0° | 120.0° |
| C24 | C23 | O29 | 116.8° | 119.9° |
| C23 | C24 | C25 | 121.0° | 120.2° |
| C23 | C24 | CAL | 121.6° | 119.9° |
| C23 | O29 | H29 | 109.5° | 114.0° |
| C25 | C24 | CAL | 117.4° | 119.9° |
| C24 | C25 | H25 | 122.8° | 120.0° |
| C24 | CAL | CAB | 105.6° | 109.5° |
| C24 | CAL | HAL1 | 110.8° | 109.5° |
| C24 | CAL | HAL2 | 110.8° | 109.5° |
| O33 | C34 | CAA | 113.7° | 109.5° |
| O33 | C34 | H341 | 108.1° | 109.5° |
| O33 | C34 | H342 | 108.1° | 109.4° |
| CAA | C34 | H341 | 108.1° | 109.5° |
| CAA | C34 | H342 | 108.1° | 109.4° |
| C34 | CAA | HAA1 | 109.5° | 109.5° |
| C34 | CAA | HAA2 | 109.5° | 109.4° |
| C34 | CAA | HAA3 | 109.5° | 109.4° |
| CAB | CAL | HAL1 | 110.8° | 109.5° |
| CAB | CAL | HAL2 | 110.8° | 109.4° |
| CAL | CAB | HAB1 | 109.5° | 109.5° |
| CAL | CAB | HAB2 | 109.5° | 109.5° |
| CAL | CAB | HAB3 | 109.5° | 109.5° |
| HAL1 | CAL | HAL2 | 108.1° | 109.4° |
| H341 | C34 | H342 | 110.8° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.4° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.4° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C3 | C4 | 2.0° | 0.1° |
| N1 | N2 | C3 | C6 | 179.7° | 180.0° |
| N2 | N1 | S1 | C4 | 3.9° | 0.0° |
| S1 | N1 | N2 | C3 | 4.1° | 0.1° |
| N1 | S1 | C4 | C3 | 2.4° | 0.0° |
| N1 | S1 | C4 | C7 | 176.7° | 180.0° |
| N2 | C3 | C4 | C6 | 178.3° | 179.9° |
| N2 | C3 | C4 | C7 | 178.3° | 180.0° |
| N2 | C3 | C4 | S1 | 0.8° | 0.1° |
| N2 | C3 | C6 | C21 | 53.3° | 66.6° |
| N2 | C3 | C6 | C25 | 121.0° | 113.1° |
| C3 | C4 | C7 | S1 | 179.0° | 180.0° |
| C4 | C3 | C6 | C21 | 128.6° | 113.5° |
| C4 | C3 | C6 | C25 | 57.2° | 66.8° |
| C3 | C4 | C7 | C16 | 129.4° | 173.5° |
| C3 | C4 | C7 | C12 | 52.5° | 6.7° |
| C6 | C3 | C4 | C7 | 3.4° | 0.0° |
| C6 | C3 | C4 | S1 | 177.5° | 180.0° |
| C3 | C6 | C21 | C25 | 173.9° | 179.7° |
| C3 | C6 | C21 | C22 | 178.7° | 180.0° |
| C3 | C6 | C21 | O30 | 1.2° | 0.0° |
| C3 | C6 | C25 | C24 | 177.2° | 179.7° |
| C3 | C6 | C25 | H25 | 2.8° | 0.1° |
| C4 | C7 | C16 | C12 | 178.2° | 179.8° |
| C4 | C7 | C16 | C15 | 179.5° | 180.0° |
| C4 | C7 | C12 | C13 | 180.0° | 179.7° |
| C4 | C7 | C16 | H16 | 0.5° | 0.0° |
| C4 | C7 | C12 | H12 | 0.0° | 0.1° |
| S1 | C4 | C7 | C16 | 51.7° | 6.5° |
| S1 | C4 | C7 | C12 | 126.5° | 173.2° |
| C6 | C21 | C22 | O30 | 180.0° | 180.0° |
| C6 | C21 | C22 | C23 | 5.8° | 0.0° |
| C21 | C6 | C25 | C24 | 3.0° | 0.6° |
| C21 | C6 | C25 | H25 | 176.9° | 179.8° |
| C6 | C21 | C22 | H22 | 174.2° | 180.0° |
| C6 | C21 | O30 | H30 | 180.0° | 95.0° |
| C25 | C6 | C21 | C22 | 4.9° | 0.3° |
| C25 | C6 | C21 | O30 | 175.1° | 179.7° |
| C6 | C25 | C24 | C23 | 2.9° | 0.7° |
| C6 | C25 | C24 | H25 | 180.0° | 179.6° |
| C6 | C25 | C24 | CAL | 177.5° | 179.7° |
| C7 | C16 | C15 | H16 | 180.0° | 180.0° |
| C7 | C16 | C15 | C14 | 1.4° | 0.0° |
| C16 | C7 | C12 | C13 | 1.9° | 0.5° |
| C16 | C7 | C12 | H12 | 178.1° | 179.7° |
| C7 | C16 | C15 | H15 | 178.6° | 180.0° |
| C12 | C7 | C16 | C15 | 1.3° | 0.3° |
| C7 | C12 | C13 | C14 | 0.2° | 0.5° |
| C7 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C7 | C16 | H16 | 178.7° | 179.8° |
| C7 | C12 | C13 | H13 | 179.9° | 179.7° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 3.5° | 0.0° |
| C16 | C15 | C14 | O33 | 179.9° | 180.0° |
| C15 | C14 | C13 | O33 | 176.3° | 180.0° |
| C15 | C14 | C13 | C12 | 2.9° | 0.2° |
| C15 | C14 | O33 | C34 | 174.9° | 179.9° |
| C14 | C15 | C16 | H16 | 178.6° | 179.9° |
| C15 | C14 | C13 | H13 | 177.1° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C14 | O33 | C34 | 8.6° | 0.0° |
| C14 | C13 | C12 | H12 | 179.8° | 179.7° |
| C13 | C14 | C15 | H15 | 176.5° | 180.0° |
| O33 | C14 | C13 | C12 | 179.2° | 179.8° |
| C14 | O33 | C34 | CAA | 178.3° | 180.0° |
| O33 | C14 | C15 | H15 | 0.1° | 0.0° |
| O33 | C14 | C13 | H13 | 0.8° | 0.0° |
| C14 | O33 | C34 | H341 | 61.7° | 60.0° |
| C14 | O33 | C34 | H342 | 58.4° | 60.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 5.8° | 0.0° |
| C21 | C22 | C23 | O29 | 179.5° | 180.0° |
| C22 | C21 | O30 | H30 | 0.0° | 85.0° |
| O30 | C21 | C22 | C23 | 174.2° | 180.0° |
| O30 | C21 | C22 | H22 | 5.8° | 0.0° |
| C22 | C23 | C24 | O29 | 173.8° | 180.0° |
| C22 | C23 | C24 | C25 | 4.7° | 0.4° |
| C22 | C23 | C24 | CAL | 175.7° | 180.0° |
| C22 | C23 | O29 | H29 | 180.0° | 90.0° |
| C23 | C24 | C25 | CAL | 179.6° | 179.6° |
| C23 | C24 | CAL | CAB | 90.5° | 80.0° |
| C23 | C24 | C25 | H25 | 177.0° | 179.7° |
| C24 | C23 | C22 | H22 | 174.2° | 180.0° |
| C24 | C23 | O29 | H29 | 5.8° | 90.0° |
| C23 | C24 | CAL | HAL1 | 149.5° | 40.0° |
| C23 | C24 | CAL | HAL2 | 29.5° | 160.0° |
| O29 | C23 | C24 | C25 | 178.5° | 179.7° |
| O29 | C23 | C24 | CAL | 1.9° | 0.0° |
| O29 | C23 | C22 | H22 | 0.5° | 0.0° |
| C25 | C24 | CAL | CAB | 89.1° | 100.3° |
| C25 | C24 | CAL | HAL1 | 30.9° | 139.7° |
| C25 | C24 | CAL | HAL2 | 150.9° | 19.7° |
| C24 | CAL | CAB | HAL1 | 120.0° | 120.0° |
| C24 | CAL | CAB | HAL2 | 120.0° | 120.0° |
| CAL | C24 | C25 | H25 | 2.6° | 0.1° |
| C24 | CAL | HAL1 | HAL2 | 121.6° | 120.1° |
| C24 | CAL | CAB | HAB1 | 180.0° | 60.0° |
| C24 | CAL | CAB | HAB2 | 60.0° | 60.0° |
| C24 | CAL | CAB | HAB3 | 60.0° | 180.0° |
| O33 | C34 | CAA | H341 | 120.0° | 120.0° |
| O33 | C34 | CAA | H342 | 120.0° | 119.9° |
| O33 | C34 | H341 | H342 | 118.3° | 120.0° |
| O33 | C34 | CAA | HAA1 | 180.0° | 60.0° |
| O33 | C34 | CAA | HAA2 | 60.0° | 60.0° |
| O33 | C34 | CAA | HAA3 | 60.0° | 180.0° |
| CAA | C34 | H341 | H342 | 118.2° | 120.0° |
| C34 | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| C34 | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| C34 | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| CAB | CAL | HAL1 | HAL2 | 121.6° | 119.9° |
| CAL | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAL | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAL | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| H16 | C16 | C15 | H15 | 1.4° | 0.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| HAL1 | CAL | CAB | HAB1 | 60.0° | 180.0° |
| HAL1 | CAL | CAB | HAB2 | 180.0° | 60.0° |
| HAL1 | CAL | CAB | HAB3 | 60.0° | 60.0° |
| HAL2 | CAL | CAB | HAB1 | 60.0° | 60.0° |
| HAL2 | CAL | CAB | HAB2 | 60.0° | 180.0° |
| HAL2 | CAL | CAB | HAB3 | 180.0° | 60.0° |
| H341 | C34 | CAA | HAA1 | 60.0° | 180.0° |
| H341 | C34 | CAA | HAA2 | 180.0° | 60.0° |
| H341 | C34 | CAA | HAA3 | 60.0° | 60.0° |
| H342 | C34 | CAA | HAA1 | 60.0° | 59.9° |
| H342 | C34 | CAA | HAA2 | 60.0° | 180.0° |
| H342 | C34 | CAA | HAA3 | 180.0° | 60.1° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
