KBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | P8 | doub | 1.48Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| O19 | C6 | sing | 1.36Å | 1.39Å | |
| O19 | C20 | sing | 1.43Å | 1.42Å | |
| P8 | O10 | sing | 1.61Å | 1.52Å | |
| P8 | O9 | sing | 1.61Å | 1.51Å | |
| P8 | C7 | sing | 1.82Å | 1.82Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| O18 | N16 | sing | 1.42Å | 1.41Å | |
| C3 | C7 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | O12 | sing | 1.43Å | 1.44Å | |
| C17 | N16 | sing | 1.47Å | 1.46Å | |
| N16 | C14 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| O15 | C14 | doub | 1.21Å | 1.19Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| O12 | C13 | sing | 1.43Å | 1.45Å | |
| O9 | H1 | sing | 0.97Å | 0.95Å | |
| O10 | H2 | sing | 0.97Å | 0.95Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| O18 | H9 | sing | 0.97Å | 0.95Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | P8 | O10 | 112.9° | 109.5° |
| O11 | P8 | O9 | 113.0° | 109.5° |
| O11 | P8 | C7 | 104.5° | 109.5° |
| C4 | C5 | C6 | 121.4° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H10 | 119.7° | 120.0° |
| C4 | C5 | H11 | 119.3° | 119.9° |
| C5 | C6 | O19 | 119.4° | 120.1° |
| C5 | C6 | C1 | 118.3° | 119.9° |
| C6 | C5 | H11 | 119.3° | 120.1° |
| C4 | C3 | C7 | 119.4° | 119.9° |
| C4 | C3 | C2 | 118.1° | 120.1° |
| C3 | C4 | H10 | 119.7° | 120.0° |
| C6 | O19 | C20 | 123.3° | 117.0° |
| O19 | C6 | C1 | 122.2° | 120.1° |
| O19 | C20 | H12 | 109.5° | 109.5° |
| O19 | C20 | H13 | 109.5° | 109.5° |
| O19 | C20 | H14 | 109.5° | 109.4° |
| O10 | P8 | O9 | 108.4° | 109.5° |
| O10 | P8 | C7 | 105.8° | 109.4° |
| P8 | O10 | H2 | 109.5° | 114.0° |
| O9 | P8 | C7 | 112.1° | 109.5° |
| P8 | O9 | H1 | 109.5° | 114.0° |
| P8 | C7 | C3 | 113.1° | 109.5° |
| P8 | C7 | O12 | 110.2° | 109.5° |
| P8 | C7 | H3 | 104.6° | 109.4° |
| C6 | C1 | C2 | 120.4° | 119.9° |
| C6 | C1 | H15 | 119.8° | 120.0° |
| O18 | N16 | C17 | 117.1° | 120.0° |
| O18 | N16 | C14 | 115.5° | 120.0° |
| N16 | O18 | H9 | 109.5° | 114.0° |
| C7 | C3 | C2 | 122.5° | 120.0° |
| C3 | C7 | O12 | 112.1° | 109.5° |
| C3 | C7 | H3 | 107.8° | 109.5° |
| C3 | C2 | C1 | 121.0° | 120.1° |
| C3 | C2 | H16 | 119.5° | 120.0° |
| C7 | O12 | C13 | 115.8° | 114.0° |
| O12 | C7 | H3 | 108.7° | 109.5° |
| C17 | N16 | C14 | 127.4° | 120.0° |
| N16 | C17 | H6 | 109.5° | 109.5° |
| N16 | C17 | H7 | 109.5° | 109.4° |
| N16 | C17 | H8 | 109.5° | 109.4° |
| N16 | C14 | O15 | 116.8° | 120.0° |
| N16 | C14 | C13 | 124.1° | 120.0° |
| C2 | C1 | H15 | 119.8° | 120.1° |
| C1 | C2 | H16 | 119.5° | 119.9° |
| O15 | C14 | C13 | 119.1° | 120.1° |
| C14 | C13 | O12 | 112.8° | 109.4° |
| C14 | C13 | H4 | 108.6° | 109.5° |
| C14 | C13 | H5 | 108.6° | 109.5° |
| O12 | C13 | H4 | 108.6° | 109.4° |
| O12 | C13 | H5 | 108.6° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.4° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | P8 | O10 | O9 | 125.9° | 120.0° |
| O11 | P8 | O10 | C7 | 113.7° | 120.0° |
| O11 | P8 | O9 | C7 | 117.7° | 120.0° |
| O11 | P8 | C7 | C3 | 71.7° | 164.1° |
| O11 | P8 | C7 | O12 | 162.0° | 75.9° |
| O11 | P8 | O9 | H1 | 0.0° | 54.8° |
| O11 | P8 | O10 | H2 | 0.0° | 60.0° |
| O11 | P8 | C7 | H3 | 45.4° | 44.1° |
| C4 | C5 | C6 | H11 | 180.0° | 179.9° |
| C5 | C4 | C3 | H10 | 180.0° | 180.0° |
| C4 | C5 | C6 | O19 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.9° | 0.0° |
| C5 | C4 | C3 | C7 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.3° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | O19 | C1 | 179.2° | 180.0° |
| C5 | C6 | O19 | C20 | 154.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.2° |
| C6 | C5 | C4 | H10 | 179.9° | 180.0° |
| C5 | C6 | C1 | H15 | 179.1° | 180.0° |
| C4 | C3 | C7 | P8 | 108.1° | 89.7° |
| C4 | C3 | C7 | C2 | 178.8° | 179.7° |
| C4 | C3 | C7 | O12 | 126.6° | 30.3° |
| C4 | C3 | C2 | C1 | 0.7° | 0.5° |
| C4 | C3 | C7 | H3 | 7.1° | 150.3° |
| C3 | C4 | C5 | H11 | 179.9° | 179.9° |
| C4 | C3 | C2 | H16 | 179.3° | 179.7° |
| O19 | C6 | C1 | C2 | 180.0° | 179.8° |
| O19 | C6 | C5 | H11 | 0.1° | 0.1° |
| C6 | O19 | C20 | H12 | 180.0° | 60.0° |
| C6 | O19 | C20 | H13 | 60.0° | 60.0° |
| C6 | O19 | C20 | H14 | 60.0° | 180.0° |
| O19 | C6 | C1 | H15 | 0.0° | 0.0° |
| C20 | O19 | C6 | C1 | 26.8° | 0.0° |
| O19 | C20 | H12 | H13 | 120.0° | 120.0° |
| O19 | C20 | H12 | H14 | 120.0° | 120.0° |
| O19 | C20 | H13 | H14 | 120.0° | 120.0° |
| O10 | P8 | O9 | C7 | 116.4° | 119.9° |
| O10 | P8 | C7 | C3 | 169.0° | 75.9° |
| O10 | P8 | C7 | O12 | 42.7° | 44.2° |
| O10 | P8 | O9 | H1 | 125.9° | 174.9° |
| O10 | P8 | C7 | H3 | 73.9° | 164.1° |
| O9 | P8 | C7 | C3 | 51.0° | 44.1° |
| O9 | P8 | C7 | O12 | 75.3° | 164.1° |
| O9 | P8 | O10 | H2 | 125.9° | 180.0° |
| O9 | P8 | C7 | H3 | 168.1° | 75.9° |
| P8 | C7 | C3 | O12 | 125.3° | 120.0° |
| P8 | C7 | C3 | H3 | 115.2° | 120.0° |
| P8 | C7 | C3 | C2 | 73.1° | 90.0° |
| P8 | C7 | O12 | H3 | 114.1° | 119.9° |
| P8 | C7 | O12 | C13 | 164.8° | 73.9° |
| C7 | P8 | O9 | H1 | 117.7° | 65.2° |
| C7 | P8 | O10 | H2 | 113.7° | 60.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | H15 | 180.0° | 179.7° |
| C1 | C6 | C5 | H11 | 179.1° | 179.9° |
| C6 | C1 | C2 | H16 | 179.9° | 179.7° |
| O18 | N16 | C17 | C14 | 177.6° | 180.0° |
| O18 | N16 | C14 | O15 | 1.1° | 179.9° |
| O18 | N16 | C14 | C13 | 179.0° | 0.0° |
| O18 | N16 | C17 | H6 | 180.0° | 179.9° |
| O18 | N16 | C17 | H7 | 60.0° | 60.0° |
| O18 | N16 | C17 | H8 | 60.0° | 60.0° |
| C3 | C7 | O12 | H3 | 119.1° | 120.0° |
| C7 | C3 | C2 | C1 | 179.5° | 179.8° |
| C3 | C7 | O12 | C13 | 68.3° | 166.1° |
| C7 | C3 | C4 | H10 | 0.5° | 0.0° |
| C7 | C3 | C2 | H16 | 0.5° | 0.0° |
| C2 | C3 | C7 | O12 | 52.1° | 150.0° |
| C3 | C2 | C1 | H16 | 180.0° | 179.7° |
| C2 | C3 | C7 | H3 | 171.7° | 30.0° |
| C2 | C3 | C4 | H10 | 179.3° | 179.7° |
| C3 | C2 | C1 | H15 | 179.9° | 179.8° |
| C7 | O12 | C13 | C14 | 58.5° | 174.7° |
| C7 | O12 | C13 | H4 | 62.0° | 54.8° |
| C7 | O12 | C13 | H5 | 179.1° | 65.3° |
| C17 | N16 | C14 | O15 | 178.7° | 0.0° |
| C17 | N16 | C14 | C13 | 1.4° | 180.0° |
| N16 | C17 | H6 | H7 | 120.0° | 120.0° |
| N16 | C17 | H6 | H8 | 120.0° | 119.9° |
| N16 | C17 | H7 | H8 | 120.0° | 120.0° |
| C17 | N16 | O18 | H9 | 178.4° | 0.1° |
| N16 | C14 | O15 | C13 | 180.0° | 180.0° |
| N16 | C14 | C13 | O12 | 116.9° | 180.0° |
| N16 | C14 | C13 | H4 | 3.6° | 60.1° |
| N16 | C14 | C13 | H5 | 122.6° | 60.0° |
| C14 | N16 | C17 | H6 | 2.4° | 0.0° |
| C14 | N16 | C17 | H7 | 117.6° | 120.0° |
| C14 | N16 | C17 | H8 | 122.4° | 120.0° |
| C14 | N16 | O18 | H9 | 0.5° | 180.0° |
| O15 | C14 | C13 | O12 | 63.1° | 0.0° |
| O15 | C14 | C13 | H4 | 176.4° | 120.0° |
| O15 | C14 | C13 | H5 | 57.4° | 119.9° |
| C14 | C13 | O12 | H4 | 120.5° | 120.0° |
| C14 | C13 | O12 | H5 | 120.5° | 120.0° |
| C14 | C13 | H4 | H5 | 118.5° | 120.1° |
| C13 | O12 | C7 | H3 | 50.8° | 46.1° |
| O12 | C13 | H4 | H5 | 118.4° | 120.0° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H10 | C4 | C5 | H11 | 0.1° | 0.1° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
| H15 | C1 | C2 | H16 | 0.0° | 0.0° |
