QAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C03 | C04 | sing | 1.53Å | 1.56Å | |
| C04 | C05 | sing | 1.47Å | 1.50Å | |
| C05 | C06 | trip | 1.17Å | 1.25Å | |
| C06 | C07 | sing | 1.43Å | 1.48Å | |
| C07 | C08 | doub | 1.40Å | 1.43Å | Aromatic |
| C07 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.39Å | Aromatic |
| N11 | C12 | sing | 1.46Å | 1.42Å | |
| N11 | C22 | doub | 1.32Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C13 | P14 | sing | 1.82Å | 1.79Å | |
| C13 | P18 | sing | 1.82Å | 1.82Å | |
| P14 | O15 | doub | 1.57Å | 1.47Å | |
| P14 | O16 | sing | 1.57Å | 1.51Å | |
| P14 | O17 | sing | 1.57Å | 1.52Å | |
| P18 | O19 | doub | 1.57Å | 1.49Å | |
| P18 | O20 | sing | 1.57Å | 1.53Å | |
| P18 | O21 | sing | 1.57Å | 1.53Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H02A | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H03A | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H04A | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 113.7° | 109.4° |
| C02 | C01 | H01 | 109.5° | 109.4° |
| C02 | C01 | H01A | 109.5° | 109.4° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C01 | C02 | H02 | 108.4° | 109.5° |
| C01 | C02 | H02A | 108.4° | 109.5° |
| C02 | C03 | C04 | 111.8° | 109.5° |
| C03 | C02 | H02 | 108.4° | 109.4° |
| C03 | C02 | H02A | 108.4° | 109.4° |
| C02 | C03 | H03 | 108.9° | 109.5° |
| C02 | C03 | H03A | 108.9° | 109.5° |
| C03 | C04 | C05 | 106.7° | 109.5° |
| C04 | C03 | H03 | 108.9° | 109.5° |
| C04 | C03 | H03A | 108.9° | 109.4° |
| C03 | C04 | H04 | 110.2° | 109.5° |
| C03 | C04 | H04A | 110.1° | 109.5° |
| C04 | C05 | C06 | 179.4° | 180.0° |
| C05 | C04 | H04 | 110.2° | 109.5° |
| C05 | C04 | H04A | 110.2° | 109.5° |
| C05 | C06 | C07 | 179.3° | 179.9° |
| C06 | C07 | C08 | 124.2° | 120.5° |
| C06 | C07 | C22 | 114.9° | 120.6° |
| C08 | C07 | C22 | 120.9° | 118.9° |
| C07 | C08 | C09 | 118.2° | 118.3° |
| C07 | C08 | H08 | 120.9° | 120.8° |
| C07 | C22 | N11 | 120.6° | 120.6° |
| C07 | C22 | H22 | 119.7° | 119.7° |
| C08 | C09 | C10 | 118.9° | 119.3° |
| C09 | C08 | H08 | 120.9° | 120.9° |
| C08 | C09 | H09 | 120.5° | 120.3° |
| C09 | C10 | N11 | 121.0° | 121.1° |
| C10 | C09 | H09 | 120.6° | 120.4° |
| C09 | C10 | H10 | 119.5° | 119.4° |
| C10 | N11 | C12 | 124.8° | 119.1° |
| C10 | N11 | C22 | 120.3° | 121.9° |
| N11 | C10 | H10 | 119.5° | 119.5° |
| C12 | N11 | C22 | 114.9° | 119.1° |
| N11 | C12 | C13 | 116.0° | 109.5° |
| N11 | C12 | H12 | 107.8° | 109.5° |
| N11 | C12 | H12A | 107.8° | 109.5° |
| N11 | C22 | H22 | 119.7° | 119.7° |
| C12 | C13 | P14 | 108.7° | 109.5° |
| C12 | C13 | P18 | 120.7° | 109.5° |
| C13 | C12 | H12 | 107.8° | 109.5° |
| C13 | C12 | H12A | 107.8° | 109.5° |
| C12 | C13 | H13 | 105.4° | 109.5° |
| P14 | C13 | P18 | 113.4° | 109.5° |
| C13 | P14 | O15 | 102.2° | 109.5° |
| C13 | P14 | O16 | 119.1° | 109.5° |
| C13 | P14 | O17 | 106.0° | 109.5° |
| P14 | C13 | H13 | 103.4° | 109.4° |
| C13 | P18 | O19 | 104.5° | 109.5° |
| C13 | P18 | O20 | 103.6° | 109.5° |
| C13 | P18 | O21 | 116.0° | 109.5° |
| P18 | C13 | H13 | 103.2° | 109.5° |
| O15 | P14 | O16 | 109.6° | 109.4° |
| O15 | P14 | O17 | 106.4° | 109.5° |
| O16 | P14 | O17 | 112.3° | 109.5° |
| O19 | P18 | O20 | 104.6° | 109.5° |
| O19 | P18 | O21 | 111.5° | 109.4° |
| O20 | P18 | O21 | 115.5° | 109.5° |
| H01 | C01 | H01A | 109.5° | 109.4° |
| H01 | C01 | H01B | 109.5° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| H02 | C02 | H02A | 109.5° | 109.5° |
| H03 | C03 | H03A | 109.5° | 109.5° |
| H04 | C04 | H04A | 109.4° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H02 | 120.6° | 120.0° |
| C01 | C02 | C03 | H02A | 120.6° | 120.0° |
| C01 | C02 | C03 | C04 | 163.4° | 180.0° |
| C02 | C01 | H01 | H01A | 120.0° | 119.9° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | H02 | H02A | 118.1° | 120.1° |
| C01 | C02 | C03 | H03 | 76.2° | 60.0° |
| C01 | C02 | C03 | H03A | 43.1° | 60.0° |
| C02 | C03 | C04 | H03 | 120.4° | 120.0° |
| C02 | C03 | C04 | H03A | 120.3° | 120.0° |
| C02 | C03 | C04 | C05 | 163.3° | 180.0° |
| C03 | C02 | C01 | H01 | 180.0° | 180.0° |
| C03 | C02 | C01 | H01A | 60.0° | 60.1° |
| C03 | C02 | C01 | H01B | 60.0° | 60.0° |
| C03 | C02 | H02 | H02A | 118.1° | 120.0° |
| C02 | C03 | H03 | H03A | 118.9° | 120.1° |
| C02 | C03 | C04 | H04 | 43.7° | 60.0° |
| C02 | C03 | C04 | H04A | 77.1° | 60.0° |
| C03 | C04 | C05 | H04 | 119.6° | 120.0° |
| C03 | C04 | C05 | H04A | 119.6° | 120.0° |
| C03 | C04 | C05 | C06 | 52.3° | 155.5° |
| C04 | C03 | C02 | H02 | 42.8° | 60.0° |
| C04 | C03 | C02 | H02A | 76.0° | 60.0° |
| C04 | C03 | H03 | H03A | 118.9° | 120.0° |
| C03 | C04 | H04 | H04A | 121.2° | 120.0° |
| C04 | C05 | C06 | C07 | 118.5° | 176.6° |
| C05 | C04 | C03 | H03 | 76.3° | 60.0° |
| C05 | C04 | C03 | H03A | 43.0° | 60.0° |
| C05 | C04 | H04 | H04A | 121.3° | 120.0° |
| C05 | C06 | C07 | C08 | 165.7° | 158.9° |
| C05 | C06 | C07 | C22 | 15.1° | 20.9° |
| C06 | C05 | C04 | H04 | 171.9° | 35.5° |
| C06 | C05 | C04 | H04A | 67.3° | 84.5° |
| C06 | C07 | C08 | C22 | 179.1° | 179.8° |
| C06 | C07 | C08 | C09 | 179.9° | 180.0° |
| C06 | C07 | C22 | N11 | 179.6° | 179.7° |
| C06 | C07 | C08 | H08 | 0.1° | 0.0° |
| C06 | C07 | C22 | H22 | 0.4° | 0.1° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.5° | 0.0° |
| C08 | C07 | C22 | N11 | 1.2° | 0.4° |
| C07 | C08 | C09 | H09 | 179.5° | 180.0° |
| C08 | C07 | C22 | H22 | 178.8° | 179.8° |
| C22 | C07 | C08 | C09 | 1.0° | 0.2° |
| C07 | C22 | N11 | C10 | 1.0° | 0.5° |
| C07 | C22 | N11 | C12 | 179.8° | 179.8° |
| C07 | C22 | N11 | H22 | 180.0° | 179.8° |
| C22 | C07 | C08 | H08 | 179.0° | 179.8° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | N11 | 0.3° | 0.0° |
| C08 | C09 | C10 | H10 | 179.7° | 180.0° |
| C09 | C10 | N11 | H10 | 180.0° | 180.0° |
| C09 | C10 | N11 | C12 | 179.3° | 180.0° |
| C09 | C10 | N11 | C22 | 0.6° | 0.3° |
| C10 | C09 | C08 | H08 | 179.5° | 180.0° |
| C10 | N11 | C12 | C22 | 178.8° | 179.7° |
| C10 | N11 | C12 | C13 | 49.9° | 90.0° |
| N11 | C10 | C09 | H09 | 179.6° | 179.9° |
| C10 | N11 | C12 | H12 | 71.1° | 150.0° |
| C10 | N11 | C12 | H12A | 170.8° | 30.0° |
| C10 | N11 | C22 | H22 | 179.0° | 179.7° |
| N11 | C12 | C13 | H12 | 121.0° | 120.0° |
| N11 | C12 | C13 | H12A | 120.9° | 120.0° |
| N11 | C12 | C13 | P14 | 177.0° | 175.0° |
| N11 | C12 | C13 | P18 | 49.4° | 65.0° |
| C12 | N11 | C10 | H10 | 0.7° | 0.0° |
| N11 | C12 | H12 | H12A | 117.0° | 120.0° |
| N11 | C12 | C13 | H13 | 66.7° | 55.0° |
| C12 | N11 | C22 | H22 | 0.2° | 0.0° |
| C22 | N11 | C12 | C13 | 131.4° | 89.7° |
| C22 | N11 | C10 | H10 | 179.4° | 179.7° |
| C22 | N11 | C12 | H12 | 107.7° | 30.3° |
| C22 | N11 | C12 | H12A | 10.4° | 150.3° |
| C12 | C13 | P14 | P18 | 137.3° | 120.0° |
| C12 | C13 | P14 | H13 | 111.7° | 120.0° |
| C12 | C13 | P18 | H13 | 117.2° | 120.0° |
| C12 | C13 | P14 | O15 | 149.4° | 60.0° |
| C12 | C13 | P14 | O16 | 89.6° | 60.0° |
| C12 | C13 | P14 | O17 | 38.2° | 180.0° |
| C12 | C13 | P18 | O19 | 77.6° | 60.0° |
| C12 | C13 | P18 | O20 | 173.2° | 60.0° |
| C12 | C13 | P18 | O21 | 45.6° | 180.0° |
| C13 | C12 | H12 | H12A | 117.0° | 120.0° |
| P14 | C13 | P18 | H13 | 111.2° | 120.0° |
| C13 | P14 | O15 | O16 | 127.3° | 120.0° |
| C13 | P14 | O15 | O17 | 111.0° | 120.0° |
| C13 | P14 | O16 | O17 | 124.8° | 120.0° |
| P14 | C13 | P18 | O19 | 150.7° | 60.0° |
| P14 | C13 | P18 | O20 | 41.5° | 180.0° |
| P14 | C13 | P18 | O21 | 86.1° | 60.0° |
| P14 | C13 | C12 | H12 | 56.0° | 55.0° |
| P14 | C13 | C12 | H12A | 62.1° | 65.0° |
| P18 | C13 | P14 | O15 | 73.3° | 180.0° |
| P18 | C13 | P14 | O16 | 47.7° | 60.0° |
| P18 | C13 | P14 | O17 | 175.5° | 60.0° |
| C13 | P18 | O19 | O20 | 108.5° | 120.0° |
| C13 | P18 | O19 | O21 | 126.1° | 120.0° |
| C13 | P18 | O20 | O21 | 127.9° | 120.0° |
| P18 | C13 | C12 | H12 | 170.3° | 175.0° |
| P18 | C13 | C12 | H12A | 71.6° | 55.0° |
| O15 | P14 | O16 | O17 | 118.0° | 120.0° |
| O15 | P14 | C13 | H13 | 37.7° | 60.0° |
| O16 | P14 | C13 | H13 | 158.7° | 180.0° |
| O17 | P14 | C13 | H13 | 73.5° | 60.0° |
| O19 | P18 | O20 | O21 | 122.8° | 120.0° |
| O19 | P18 | C13 | H13 | 39.6° | 180.0° |
| O20 | P18 | C13 | H13 | 69.7° | 60.0° |
| O21 | P18 | C13 | H13 | 162.7° | 60.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.1° |
| H01 | C01 | C02 | H02 | 59.4° | 60.0° |
| H01 | C01 | C02 | H02A | 59.4° | 60.1° |
| H01A | C01 | C02 | H02 | 60.6° | 59.9° |
| H01A | C01 | C02 | H02A | 179.4° | 180.0° |
| H01B | C01 | C02 | H02 | 179.4° | 180.0° |
| H01B | C01 | C02 | H02A | 60.6° | 59.9° |
| H02 | C02 | C03 | H03 | 163.2° | 180.0° |
| H02 | C02 | C03 | H03A | 77.5° | 59.9° |
| H02A | C02 | C03 | H03 | 44.4° | 60.0° |
| H02A | C02 | C03 | H03A | 163.7° | 180.0° |
| H03 | C03 | C04 | H04 | 164.1° | 180.0° |
| H03 | C03 | C04 | H04A | 43.3° | 60.0° |
| H03A | C03 | C04 | H04 | 76.6° | 60.0° |
| H03A | C03 | C04 | H04A | 162.6° | 180.0° |
| H08 | C08 | C09 | H09 | 0.5° | 0.0° |
| H09 | C09 | C10 | H10 | 0.3° | 0.1° |
| H12 | C12 | C13 | H13 | 54.3° | 65.0° |
| H12A | C12 | C13 | H13 | 172.4° | 175.1° |
