QJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.38Å | 1.36Å | |
| N03 | C02 | doub | 1.32Å | 1.39Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| O07 | S06 | doub | 1.42Å | 1.42Å | |
| C09 | N08 | sing | 1.47Å | 1.45Å | |
| C10 | C09 | sing | 1.55Å | 1.56Å | |
| F11 | C10 | sing | 1.40Å | 1.32Å | |
| C13 | C12 | sing | 1.54Å | 1.50Å | |
| C14 | C13 | sing | 1.51Å | 1.59Å | |
| O15 | C14 | doub | 1.21Å | 1.29Å | |
| O16 | C14 | sing | 1.34Å | 1.22Å | |
| C12 | C10 | sing | 1.55Å | 1.55Å | |
| F17 | C10 | sing | 1.40Å | 1.33Å | |
| N08 | S06 | sing | 1.66Å | 1.59Å | |
| O18 | S06 | doub | 1.42Å | 1.43Å | |
| S06 | C05 | sing | 1.76Å | 1.75Å | |
| C19 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| N20 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | N20 | sing | 1.32Å | 1.38Å | Aromatic |
| N08 | C13 | sing | 1.47Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 118.9° | 119.2° |
| N01 | C02 | N20 | 118.7° | 119.2° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N03 | C04 | 116.6° | 120.7° |
| N03 | C02 | N20 | 122.4° | 121.6° |
| N03 | C04 | C05 | 127.2° | 119.2° |
| N03 | C04 | H041 | 116.4° | 120.4° |
| C04 | C05 | S06 | 126.9° | 120.8° |
| C04 | C05 | C19 | 110.0° | 118.5° |
| C05 | C04 | H041 | 116.4° | 120.3° |
| O07 | S06 | N08 | 112.3° | 106.4° |
| O07 | S06 | O18 | 113.9° | 123.1° |
| O07 | S06 | C05 | 105.8° | 106.4° |
| N08 | C09 | C10 | 110.7° | 104.9° |
| C09 | N08 | S06 | 123.3° | 125.7° |
| C09 | N08 | C13 | 105.6° | 108.7° |
| N08 | C09 | H092 | 109.2° | 110.3° |
| N08 | C09 | H091 | 109.2° | 110.4° |
| C09 | C10 | F11 | 113.4° | 111.0° |
| C09 | C10 | C12 | 98.9° | 101.6° |
| C09 | C10 | F17 | 111.6° | 111.0° |
| C10 | C09 | H092 | 109.1° | 110.3° |
| C10 | C09 | H091 | 109.2° | 110.4° |
| F11 | C10 | C12 | 114.3° | 111.0° |
| F11 | C10 | F17 | 104.0° | 110.9° |
| C12 | C13 | C14 | 108.3° | 109.9° |
| C13 | C12 | C10 | 104.7° | 102.9° |
| C12 | C13 | N08 | 105.7° | 107.3° |
| C12 | C13 | H131 | 109.0° | 109.9° |
| C13 | C12 | H122 | 110.7° | 110.8° |
| C13 | C12 | H121 | 110.6° | 110.7° |
| C13 | C14 | O15 | 113.6° | 120.0° |
| C13 | C14 | O16 | 119.4° | 119.9° |
| C14 | C13 | N08 | 117.1° | 109.9° |
| C14 | C13 | H131 | 107.8° | 109.8° |
| O15 | C14 | O16 | 127.0° | 120.0° |
| C14 | O16 | H1 | 109.5° | 116.9° |
| C12 | C10 | F17 | 115.0° | 111.0° |
| C10 | C12 | H122 | 110.7° | 110.7° |
| C10 | C12 | H121 | 110.7° | 110.7° |
| N08 | S06 | O18 | 113.4° | 106.4° |
| N08 | S06 | C05 | 105.6° | 107.2° |
| S06 | N08 | C13 | 120.1° | 125.6° |
| O18 | S06 | C05 | 105.0° | 106.4° |
| S06 | C05 | C19 | 123.1° | 120.7° |
| C05 | C19 | N20 | 128.3° | 119.2° |
| C05 | C19 | H191 | 115.9° | 120.4° |
| C19 | N20 | C02 | 115.5° | 120.7° |
| N20 | C19 | H191 | 115.9° | 120.4° |
| N08 | C13 | H131 | 108.7° | 110.0° |
| H122 | C12 | H121 | 109.5° | 110.8° |
| H092 | C09 | H091 | 109.5° | 110.4° |
| H012 | N01 | H011 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | N20 | 179.2° | 179.9° |
| N01 | C02 | N03 | C04 | 179.5° | 179.7° |
| N01 | C02 | N20 | C19 | 179.9° | 180.0° |
| C02 | N01 | H012 | H011 | 120.0° | 180.0° |
| C02 | N03 | C04 | C05 | 0.4° | 0.5° |
| N03 | C02 | N20 | C19 | 0.8° | 0.0° |
| C02 | N03 | C04 | H041 | 179.6° | 180.0° |
| N03 | C02 | N01 | H012 | 0.0° | 180.0° |
| N03 | C02 | N01 | H011 | 120.0° | 0.1° |
| N03 | C04 | C05 | H041 | 180.0° | 179.5° |
| N03 | C04 | C05 | S06 | 179.0° | 179.5° |
| N03 | C04 | C05 | C19 | 0.5° | 0.5° |
| C04 | N03 | C02 | N20 | 0.3° | 0.2° |
| C04 | C05 | S06 | O07 | 107.6° | 23.5° |
| C04 | C05 | S06 | N08 | 133.1° | 90.0° |
| C04 | C05 | S06 | O18 | 13.0° | 156.4° |
| C04 | C05 | S06 | C19 | 179.5° | 180.0° |
| C04 | C05 | C19 | N20 | 0.1° | 0.3° |
| C04 | C05 | C19 | H191 | 179.9° | 180.0° |
| O07 | S06 | N08 | C09 | 39.5° | 23.6° |
| O07 | S06 | N08 | O18 | 130.8° | 132.9° |
| O07 | S06 | N08 | C05 | 114.8° | 113.5° |
| O07 | S06 | O18 | C05 | 115.2° | 123.0° |
| O07 | S06 | C05 | C19 | 71.8° | 156.5° |
| O07 | S06 | N08 | C13 | 178.3° | 156.5° |
| N08 | C09 | C10 | H092 | 120.2° | 118.8° |
| N08 | C09 | C10 | H091 | 120.2° | 118.9° |
| N08 | C09 | C10 | F11 | 95.5° | 155.1° |
| C09 | N08 | C13 | C12 | 18.9° | 1.0° |
| C09 | N08 | C13 | C14 | 101.8° | 118.4° |
| N08 | C09 | C10 | C12 | 25.9° | 37.0° |
| N08 | C09 | C10 | F17 | 147.4° | 81.1° |
| C09 | N08 | S06 | C13 | 138.8° | 179.9° |
| C09 | N08 | S06 | O18 | 91.3° | 156.5° |
| C09 | N08 | S06 | C05 | 154.3° | 89.9° |
| C09 | N08 | C13 | H131 | 135.8° | 120.5° |
| N08 | C09 | H092 | H091 | 119.5° | 122.3° |
| C09 | C10 | F11 | C12 | 112.4° | 112.2° |
| C09 | C10 | F11 | F17 | 121.5° | 123.9° |
| C09 | C10 | C12 | C13 | 36.7° | 35.5° |
| C09 | C10 | C12 | F17 | 119.0° | 118.0° |
| C10 | C09 | N08 | S06 | 149.0° | 155.8° |
| C10 | C09 | N08 | C13 | 5.2° | 24.1° |
| C09 | C10 | C12 | H122 | 155.9° | 82.9° |
| C09 | C10 | C12 | H121 | 82.6° | 153.8° |
| C10 | C09 | H092 | H091 | 119.4° | 122.3° |
| F11 | C10 | C12 | C13 | 84.1° | 153.6° |
| F11 | C10 | C12 | F17 | 120.2° | 123.8° |
| F11 | C10 | C12 | H122 | 35.1° | 35.2° |
| F11 | C10 | C12 | H121 | 156.7° | 88.1° |
| F11 | C10 | C09 | H092 | 144.3° | 36.3° |
| F11 | C10 | C09 | H091 | 24.6° | 86.0° |
| C12 | C13 | C14 | N08 | 119.3° | 117.8° |
| C12 | C13 | C14 | H131 | 117.8° | 121.0° |
| C12 | C13 | C14 | O15 | 105.5° | 118.6° |
| C12 | C13 | C14 | O16 | 74.2° | 61.7° |
| C13 | C12 | C10 | H122 | 119.3° | 118.4° |
| C13 | C12 | C10 | H121 | 119.2° | 118.3° |
| C13 | C12 | C10 | F17 | 155.7° | 82.6° |
| C12 | C13 | N08 | S06 | 126.2° | 178.9° |
| C12 | C13 | N08 | H131 | 116.9° | 119.5° |
| C13 | C12 | H122 | H121 | 122.2° | 123.3° |
| C13 | C14 | O15 | O16 | 179.7° | 179.7° |
| C14 | C13 | C12 | C10 | 90.4° | 141.6° |
| C14 | C13 | N08 | S06 | 113.1° | 61.7° |
| C14 | C13 | N08 | H131 | 122.4° | 121.0° |
| C14 | C13 | C12 | H122 | 28.8° | 23.3° |
| C14 | C13 | C12 | H121 | 150.3° | 100.1° |
| C13 | C14 | O16 | H1 | 179.7° | 180.0° |
| O15 | C14 | C13 | N08 | 13.8° | 0.7° |
| O15 | C14 | C13 | H131 | 136.7° | 120.4° |
| O15 | C14 | O16 | H1 | 0.0° | 0.3° |
| O16 | C14 | C13 | N08 | 166.4° | 179.6° |
| O16 | C14 | C13 | H131 | 43.6° | 59.3° |
| C10 | C12 | C13 | N08 | 35.9° | 22.2° |
| C10 | C12 | C13 | H131 | 152.5° | 97.4° |
| C10 | C12 | H122 | H121 | 122.2° | 123.2° |
| C12 | C10 | C09 | H092 | 94.3° | 81.8° |
| C12 | C10 | C09 | H091 | 146.1° | 155.9° |
| F17 | C10 | C12 | H122 | 85.1° | 159.1° |
| F17 | C10 | C12 | H121 | 36.4° | 35.8° |
| F17 | C10 | C09 | H092 | 27.2° | 160.1° |
| F17 | C10 | C09 | H091 | 92.4° | 37.8° |
| N08 | S06 | O18 | C05 | 114.8° | 114.1° |
| N08 | S06 | C05 | C19 | 47.4° | 90.0° |
| S06 | N08 | C13 | H131 | 9.3° | 59.4° |
| S06 | N08 | C09 | H092 | 28.8° | 85.4° |
| S06 | N08 | C09 | H091 | 90.9° | 37.0° |
| O18 | S06 | C05 | C19 | 167.5° | 23.6° |
| O18 | S06 | N08 | C13 | 47.5° | 23.6° |
| S06 | C05 | C19 | N20 | 179.7° | 179.8° |
| C05 | S06 | N08 | C13 | 66.9° | 90.0° |
| S06 | C05 | C19 | H191 | 0.4° | 0.0° |
| S06 | C05 | C04 | H041 | 1.0° | 0.1° |
| C05 | C19 | N20 | H191 | 180.0° | 179.7° |
| C05 | C19 | N20 | C02 | 0.7° | 0.0° |
| C19 | C05 | C04 | H041 | 179.5° | 180.0° |
| C02 | N20 | C19 | H191 | 179.3° | 179.7° |
| N20 | C02 | N01 | H012 | 179.2° | 0.0° |
| N20 | C02 | N01 | H011 | 59.2° | 180.0° |
| N08 | C13 | C12 | H122 | 155.1° | 96.2° |
| N08 | C13 | C12 | H121 | 83.4° | 140.5° |
| C13 | N08 | C09 | H092 | 114.9° | 94.7° |
| C13 | N08 | C09 | H091 | 125.4° | 143.0° |
| H131 | C13 | C12 | H122 | 88.2° | 144.3° |
| H131 | C13 | C12 | H121 | 33.3° | 20.9° |
