WQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C28 | doub | 1.21Å | 1.25Å | |
| C27 | C26 | doub | 1.31Å | 1.33Å | |
| O11 | P08 | doub | 1.48Å | 1.51Å | |
| C28 | C25 | sing | 1.51Å | 1.63Å | |
| C28 | O29 | sing | 1.34Å | 1.26Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C25 | N24 | sing | 1.47Å | 1.49Å | |
| O09 | P08 | sing | 1.61Å | 1.52Å | |
| C13 | N24 | sing | 1.47Å | 1.49Å | |
| C13 | C12 | sing | 1.51Å | 1.58Å | |
| P08 | O07 | sing | 1.61Å | 1.78Å | |
| P08 | O10 | sing | 1.61Å | 1.52Å | |
| O32 | C31 | sing | 1.36Å | 1.35Å | |
| O07 | C06 | sing | 1.43Å | 1.35Å | |
| C12 | C31 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C31 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.49Å | |
| C02 | N03 | doub | 1.32Å | 1.36Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.33Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| N24 | H13 | sing | 1.01Å | 1.00Å | |
| O09 | H15 | sing | 0.97Å | 0.95Å | |
| O10 | H16 | sing | 0.97Å | 0.95Å | |
| O29 | H17 | sing | 0.97Å | 0.95Å | |
| O32 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C28 | C25 | 117.3° | 120.0° |
| O30 | C28 | O29 | 125.2° | 120.0° |
| C27 | C26 | C25 | 121.3° | 120.0° |
| C27 | C26 | H10 | 119.3° | 119.9° |
| C26 | C27 | H11 | 120.0° | 120.0° |
| C26 | C27 | H12 | 120.0° | 120.0° |
| O11 | P08 | O09 | 116.0° | 109.5° |
| O11 | P08 | O07 | 102.1° | 109.5° |
| O11 | P08 | O10 | 116.1° | 109.5° |
| C25 | C28 | O29 | 117.6° | 120.0° |
| C28 | C25 | C26 | 106.5° | 109.5° |
| C28 | C25 | N24 | 114.3° | 109.5° |
| C28 | C25 | H9 | 105.9° | 109.5° |
| C28 | O29 | H17 | 109.5° | 117.1° |
| C26 | C25 | N24 | 115.3° | 109.5° |
| C26 | C25 | H9 | 107.0° | 109.5° |
| C25 | C26 | H10 | 119.3° | 120.1° |
| C25 | N24 | C13 | 117.7° | 111.0° |
| N24 | C25 | H9 | 107.4° | 109.5° |
| C25 | N24 | H13 | 107.4° | 111.0° |
| O09 | P08 | O07 | 100.0° | 109.4° |
| O09 | P08 | O10 | 114.7° | 109.5° |
| P08 | O09 | H15 | 109.5° | 114.0° |
| N24 | C13 | C12 | 113.1° | 109.5° |
| N24 | C13 | H7 | 108.6° | 109.5° |
| N24 | C13 | H8 | 108.5° | 109.5° |
| C13 | N24 | H13 | 107.3° | 111.0° |
| C13 | C12 | C31 | 114.4° | 120.9° |
| C13 | C12 | C05 | 129.8° | 120.8° |
| C12 | C13 | H7 | 108.6° | 109.5° |
| C12 | C13 | H8 | 108.6° | 109.5° |
| O07 | P08 | O10 | 104.7° | 109.5° |
| P08 | O07 | C06 | 120.4° | 123.0° |
| P08 | O10 | H16 | 109.5° | 114.0° |
| O32 | C31 | C12 | 116.9° | 120.4° |
| O32 | C31 | C02 | 120.5° | 120.5° |
| C31 | O32 | H18 | 109.5° | 114.0° |
| O07 | C06 | C05 | 114.2° | 109.5° |
| O07 | C06 | H5 | 108.3° | 109.4° |
| O07 | C06 | H6 | 108.3° | 109.5° |
| C31 | C12 | C05 | 115.8° | 118.3° |
| C12 | C31 | C02 | 122.7° | 119.1° |
| C12 | C05 | C06 | 128.0° | 120.4° |
| C12 | C05 | C04 | 117.2° | 119.2° |
| C31 | C02 | C01 | 122.0° | 119.7° |
| C31 | C02 | N03 | 122.0° | 120.7° |
| C06 | C05 | C04 | 114.8° | 120.4° |
| C05 | C06 | H5 | 108.3° | 109.5° |
| C05 | C06 | H6 | 108.3° | 109.5° |
| C05 | C04 | N03 | 126.2° | 120.9° |
| C05 | C04 | H4 | 116.9° | 119.5° |
| C01 | C02 | N03 | 115.9° | 119.6° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | N03 | C04 | 116.1° | 121.7° |
| N03 | C04 | H4 | 116.9° | 119.6° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C06 | H6 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H11 | C27 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C28 | C25 | O29 | 179.9° | 180.0° |
| O30 | C28 | C25 | C26 | 60.5° | 120.0° |
| O30 | C28 | C25 | N24 | 171.0° | 0.0° |
| O30 | C28 | C25 | H9 | 53.1° | 120.0° |
| O30 | C28 | O29 | H17 | 0.0° | 0.1° |
| C27 | C26 | C25 | C28 | 84.3° | 125.0° |
| C27 | C26 | C25 | H10 | 180.0° | 180.0° |
| C27 | C26 | C25 | N24 | 147.8° | 115.0° |
| C27 | C26 | C25 | H9 | 28.5° | 5.0° |
| C26 | C27 | H11 | H12 | 180.0° | 180.0° |
| O11 | P08 | O09 | O07 | 108.8° | 120.0° |
| O11 | P08 | O09 | O10 | 139.7° | 120.0° |
| O11 | P08 | O07 | O10 | 121.5° | 120.1° |
| O11 | P08 | O07 | C06 | 166.9° | 54.9° |
| O11 | P08 | O09 | H15 | 0.0° | 180.0° |
| O11 | P08 | O10 | H16 | 0.0° | 60.0° |
| C28 | C25 | C26 | N24 | 127.8° | 120.0° |
| C28 | C25 | C26 | H9 | 112.9° | 120.0° |
| C28 | C25 | N24 | H9 | 117.1° | 120.0° |
| C28 | C25 | N24 | C13 | 81.4° | 155.0° |
| C28 | C25 | C26 | H10 | 95.7° | 55.0° |
| C28 | C25 | N24 | H13 | 39.7° | 31.0° |
| C25 | C28 | O29 | H17 | 179.9° | 179.9° |
| O29 | C28 | C25 | C26 | 119.5° | 60.0° |
| O29 | C28 | C25 | N24 | 8.9° | 180.0° |
| O29 | C28 | C25 | H9 | 126.9° | 60.0° |
| C26 | C25 | N24 | H9 | 119.1° | 120.0° |
| C26 | C25 | N24 | C13 | 154.8° | 85.0° |
| C25 | C26 | C27 | H11 | 180.0° | 180.0° |
| C25 | C26 | C27 | H12 | 0.0° | 0.0° |
| C26 | C25 | N24 | H13 | 84.1° | 151.0° |
| C25 | N24 | C13 | H13 | 121.2° | 124.0° |
| C25 | N24 | C13 | C12 | 166.4° | 180.0° |
| C25 | N24 | C13 | H7 | 73.1° | 60.0° |
| C25 | N24 | C13 | H8 | 45.8° | 60.0° |
| N24 | C25 | C26 | H10 | 32.1° | 65.0° |
| O09 | P08 | O07 | O10 | 119.0° | 120.0° |
| O09 | P08 | O07 | C06 | 47.4° | 65.0° |
| O09 | P08 | O10 | H16 | 139.7° | 60.0° |
| N24 | C13 | C12 | H7 | 120.6° | 120.0° |
| N24 | C13 | C12 | H8 | 120.5° | 120.0° |
| N24 | C13 | C12 | C31 | 109.4° | 90.0° |
| N24 | C13 | C12 | C05 | 72.4° | 90.0° |
| N24 | C13 | H7 | H8 | 118.3° | 120.0° |
| C13 | N24 | C25 | H9 | 35.6° | 35.0° |
| C13 | C12 | C31 | O32 | 0.9° | 0.0° |
| C13 | C12 | C31 | C05 | 178.5° | 180.0° |
| C13 | C12 | C31 | C02 | 178.9° | 180.0° |
| C13 | C12 | C05 | C06 | 2.7° | 0.0° |
| C13 | C12 | C05 | C04 | 178.9° | 179.7° |
| C12 | C13 | H7 | H8 | 118.4° | 120.0° |
| C12 | C13 | N24 | H13 | 45.2° | 56.1° |
| P08 | O07 | C06 | C05 | 150.8° | 179.9° |
| P08 | O07 | C06 | H5 | 30.1° | 59.9° |
| P08 | O07 | C06 | H6 | 88.5° | 60.0° |
| O07 | P08 | O09 | H15 | 108.8° | 60.0° |
| O07 | P08 | O10 | H16 | 111.7° | 180.0° |
| O10 | P08 | O07 | C06 | 71.6° | 175.0° |
| O10 | P08 | O09 | H15 | 139.7° | 60.0° |
| O32 | C31 | C12 | C02 | 179.8° | 180.0° |
| O32 | C31 | C12 | C05 | 179.4° | 180.0° |
| O32 | C31 | C02 | C01 | 0.3° | 0.0° |
| O32 | C31 | C02 | N03 | 179.9° | 179.7° |
| O07 | C06 | C05 | C12 | 88.3° | 179.7° |
| O07 | C06 | C05 | H5 | 120.7° | 120.0° |
| O07 | C06 | C05 | H6 | 120.7° | 120.0° |
| O07 | C06 | C05 | C04 | 93.4° | 0.0° |
| O07 | C06 | H5 | H6 | 117.9° | 120.0° |
| C31 | C12 | C05 | C06 | 179.1° | 180.0° |
| C31 | C12 | C05 | C04 | 0.8° | 0.4° |
| C12 | C31 | C02 | C01 | 179.8° | 180.0° |
| C12 | C31 | C02 | N03 | 0.2° | 0.3° |
| C31 | C12 | C13 | H7 | 130.1° | 150.0° |
| C31 | C12 | C13 | H8 | 11.2° | 30.0° |
| C12 | C31 | O32 | H18 | 180.0° | 90.1° |
| C05 | C12 | C31 | C02 | 0.4° | 0.0° |
| C12 | C05 | C06 | C04 | 178.4° | 179.6° |
| C12 | C05 | C04 | N03 | 0.5° | 0.4° |
| C12 | C05 | C04 | H4 | 179.5° | 179.7° |
| C12 | C05 | C06 | H5 | 32.4° | 60.4° |
| C12 | C05 | C06 | H6 | 151.0° | 59.7° |
| C05 | C12 | C13 | H7 | 48.1° | 30.0° |
| C05 | C12 | C13 | H8 | 167.0° | 150.0° |
| C31 | C02 | C01 | N03 | 179.6° | 179.7° |
| C31 | C02 | N03 | C04 | 0.5° | 0.3° |
| C31 | C02 | C01 | H1 | 179.6° | 89.7° |
| C31 | C02 | C01 | H2 | 60.4° | 30.3° |
| C31 | C02 | C01 | H3 | 59.6° | 150.3° |
| C02 | C31 | O32 | H18 | 0.1° | 89.9° |
| C06 | C05 | C04 | N03 | 179.0° | 180.0° |
| C06 | C05 | C04 | H4 | 1.0° | 0.1° |
| C05 | C06 | H5 | H6 | 117.9° | 120.0° |
| C05 | C04 | N03 | C02 | 0.2° | 0.1° |
| C05 | C04 | N03 | H4 | 180.0° | 179.9° |
| C04 | C05 | C06 | H5 | 145.9° | 120.0° |
| C04 | C05 | C06 | H6 | 27.3° | 120.0° |
| C01 | C02 | N03 | C04 | 179.8° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N03 | C02 | C01 | H1 | 0.0° | 90.0° |
| N03 | C02 | C01 | H2 | 120.0° | 150.0° |
| N03 | C02 | C01 | H3 | 120.0° | 30.0° |
| C02 | N03 | C04 | H4 | 179.8° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H7 | C13 | N24 | H13 | 165.8° | 63.9° |
| H8 | C13 | N24 | H13 | 75.3° | 176.1° |
| H9 | C25 | C26 | H10 | 151.5° | 175.0° |
| H9 | C25 | N24 | H13 | 156.8° | 88.9° |
| H10 | C26 | C27 | H11 | 0.0° | 0.0° |
| H10 | C26 | C27 | H12 | 180.0° | 180.0° |
