UNR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| P1 | C1 | sing | 1.82Å | 1.82Å | |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | P4 | sing | 1.82Å | 1.82Å | |
| O10 | P1 | doub | 1.48Å | 1.49Å | |
| O9 | P1 | sing | 1.61Å | 1.51Å | |
| P1 | O8 | sing | 1.61Å | 1.51Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C27 | sing | 1.51Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| O5 | P4 | doub | 1.48Å | 1.51Å | |
| P4 | O6 | sing | 1.61Å | 1.51Å | |
| P4 | O7 | sing | 1.61Å | 1.51Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C27 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N26 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | N26 | sing | 1.46Å | 1.46Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C23 | N26 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | P1 | 106.7° | 109.5° |
| C3 | C1 | O2 | 110.1° | 109.5° |
| C3 | C1 | P4 | 114.5° | 109.5° |
| C1 | C3 | C27 | 115.7° | 109.5° |
| C1 | C3 | H3 | 107.4° | 109.4° |
| C1 | C3 | H3A | 107.5° | 109.5° |
| P1 | C1 | O2 | 107.4° | 109.5° |
| P1 | C1 | P4 | 109.6° | 109.5° |
| C1 | P1 | O10 | 106.6° | 109.5° |
| C1 | P1 | O9 | 108.3° | 109.5° |
| C1 | P1 | O8 | 103.9° | 109.5° |
| O2 | C1 | P4 | 108.3° | 109.5° |
| C1 | O2 | HO2 | 109.5° | 114.0° |
| C1 | P4 | O5 | 104.5° | 109.5° |
| C1 | P4 | O6 | 103.3° | 109.5° |
| C1 | P4 | O7 | 111.7° | 109.5° |
| O10 | P1 | O9 | 108.0° | 109.4° |
| O10 | P1 | O8 | 116.5° | 109.4° |
| O9 | P1 | O8 | 113.1° | 109.5° |
| P1 | O9 | HO9 | 109.5° | 114.0° |
| P1 | O8 | HO8 | 109.5° | 114.0° |
| C27 | C3 | H3 | 107.4° | 109.4° |
| C27 | C3 | H3A | 107.4° | 109.5° |
| C3 | C27 | C17 | 122.6° | 120.4° |
| C3 | C27 | C23 | 118.8° | 120.5° |
| H3 | C3 | H3A | 111.4° | 109.5° |
| O5 | P4 | O6 | 114.9° | 109.5° |
| O5 | P4 | O7 | 110.7° | 109.4° |
| O6 | P4 | O7 | 111.3° | 109.5° |
| P4 | O6 | HO6 | 109.5° | 114.0° |
| P4 | O7 | HO7 | 109.5° | 113.9° |
| C27 | C17 | C25 | 118.9° | 118.4° |
| C27 | C17 | H17 | 120.6° | 120.8° |
| C17 | C27 | C23 | 118.6° | 119.1° |
| C25 | C17 | H17 | 120.5° | 120.8° |
| C17 | C25 | C18 | 119.9° | 119.2° |
| C17 | C25 | H25 | 120.0° | 120.4° |
| N26 | C18 | C25 | 120.0° | 120.8° |
| N26 | C18 | H18 | 120.0° | 119.6° |
| C18 | N26 | C22 | 119.7° | 119.1° |
| C18 | N26 | C23 | 121.1° | 121.7° |
| C25 | C18 | H18 | 120.0° | 119.6° |
| C18 | C25 | H25 | 120.0° | 120.4° |
| N26 | C22 | H22 | 109.5° | 109.4° |
| N26 | C22 | H22A | 109.5° | 109.5° |
| N26 | C22 | H22B | 109.5° | 109.5° |
| C22 | N26 | C23 | 119.2° | 119.2° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.4° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| N26 | C23 | C27 | 121.4° | 120.8° |
| N26 | C23 | H23 | 119.3° | 119.6° |
| C27 | C23 | H23 | 119.3° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | P1 | O2 | 118.1° | 120.0° |
| C3 | C1 | P1 | P4 | 124.5° | 120.0° |
| C3 | C1 | O2 | P4 | 125.9° | 120.0° |
| C3 | C1 | P1 | O10 | 50.9° | 173.3° |
| C3 | C1 | P1 | O9 | 65.1° | 53.3° |
| C3 | C1 | P1 | O8 | 174.4° | 66.8° |
| C3 | C1 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C3 | C27 | H3 | 120.0° | 119.9° |
| C1 | C3 | C27 | H3A | 120.0° | 120.0° |
| C1 | C3 | H3 | H3A | 117.5° | 120.0° |
| C3 | C1 | P4 | O5 | 54.6° | 64.9° |
| C3 | C1 | P4 | O6 | 175.2° | 175.0° |
| C3 | C1 | P4 | O7 | 65.1° | 55.0° |
| C1 | C3 | C27 | C17 | 35.3° | 89.3° |
| C1 | C3 | C27 | C23 | 145.2° | 90.7° |
| P1 | C1 | O2 | P4 | 118.3° | 120.0° |
| C1 | P1 | O10 | O9 | 116.1° | 120.0° |
| C1 | P1 | O10 | O8 | 115.4° | 120.0° |
| C1 | P1 | O9 | O8 | 114.6° | 120.0° |
| P1 | C1 | O2 | HO2 | 64.2° | 180.0° |
| P1 | C1 | C3 | C27 | 178.6° | 65.0° |
| P1 | C1 | C3 | H3 | 61.4° | 175.1° |
| P1 | C1 | C3 | H3A | 58.7° | 55.1° |
| P1 | C1 | P4 | O5 | 65.3° | 55.0° |
| P1 | C1 | P4 | O6 | 55.3° | 65.0° |
| P1 | C1 | P4 | O7 | 175.0° | 175.0° |
| C1 | P1 | O8 | HO8 | 116.9° | 180.0° |
| C1 | P1 | O9 | HO9 | 115.0° | 55.0° |
| O2 | C1 | P1 | O10 | 67.2° | 53.3° |
| O2 | C1 | P1 | O9 | 176.9° | 66.7° |
| O2 | C1 | P1 | O8 | 56.4° | 173.2° |
| O2 | C1 | C3 | C27 | 62.4° | 175.0° |
| O2 | C1 | C3 | H3 | 177.6° | 55.1° |
| O2 | C1 | C3 | H3A | 57.6° | 64.9° |
| O2 | C1 | P4 | O5 | 177.9° | 175.0° |
| O2 | C1 | P4 | O6 | 61.6° | 55.0° |
| O2 | C1 | P4 | O7 | 58.2° | 65.0° |
| P4 | C1 | P1 | O10 | 175.4° | 66.7° |
| P4 | C1 | P1 | O9 | 59.4° | 173.3° |
| P4 | C1 | P1 | O8 | 61.1° | 53.2° |
| P4 | C1 | O2 | HO2 | 54.1° | 60.1° |
| P4 | C1 | C3 | C27 | 59.9° | 55.0° |
| P4 | C1 | C3 | H3 | 60.1° | 64.9° |
| P4 | C1 | C3 | H3A | 179.9° | 175.1° |
| C1 | P4 | O5 | O6 | 112.5° | 120.1° |
| C1 | P4 | O5 | O7 | 120.4° | 120.0° |
| C1 | P4 | O6 | O7 | 120.0° | 120.0° |
| C1 | P4 | O6 | HO6 | 113.2° | 180.0° |
| C1 | P4 | O7 | HO7 | 116.0° | 60.0° |
| O10 | P1 | O9 | O8 | 130.4° | 119.9° |
| O10 | P1 | O8 | HO8 | 0.0° | 60.0° |
| O10 | P1 | O9 | HO9 | 0.0° | 175.0° |
| O9 | P1 | O8 | HO8 | 126.0° | 59.9° |
| O8 | P1 | O9 | HO9 | 130.4° | 65.0° |
| C27 | C3 | H3 | H3A | 117.4° | 120.0° |
| C3 | C27 | C17 | C23 | 179.5° | 179.9° |
| C3 | C27 | C17 | C25 | 179.9° | 180.0° |
| C3 | C27 | C17 | H17 | 0.1° | 0.2° |
| C3 | C27 | C23 | N26 | 179.7° | 179.4° |
| C3 | C27 | C23 | H23 | 0.3° | 0.3° |
| H3 | C3 | C27 | C17 | 155.3° | 150.8° |
| H3 | C3 | C27 | C23 | 25.2° | 29.3° |
| H3A | C3 | C27 | C17 | 84.7° | 30.8° |
| H3A | C3 | C27 | C23 | 94.8° | 149.3° |
| O5 | P4 | O6 | O7 | 126.8° | 119.9° |
| O5 | P4 | O6 | HO6 | 0.0° | 59.9° |
| O5 | P4 | O7 | HO7 | 0.0° | 180.0° |
| O6 | P4 | O7 | HO7 | 129.1° | 60.0° |
| O7 | P4 | O6 | HO6 | 126.8° | 60.0° |
| C27 | C17 | C25 | H17 | 180.0° | 179.7° |
| C27 | C17 | C25 | C18 | 0.2° | 0.3° |
| C17 | C27 | C23 | N26 | 0.7° | 0.6° |
| C17 | C27 | C23 | H23 | 179.2° | 179.7° |
| C27 | C17 | C25 | H25 | 179.8° | 179.7° |
| C17 | C25 | C18 | N26 | 0.4° | 0.0° |
| C17 | C25 | C18 | H25 | 180.0° | 180.0° |
| C17 | C25 | C18 | H18 | 179.6° | 180.0° |
| C25 | C17 | C27 | C23 | 0.4° | 0.0° |
| H17 | C17 | C25 | C18 | 179.9° | 180.0° |
| H17 | C17 | C27 | C23 | 179.6° | 179.7° |
| H17 | C17 | C25 | H25 | 0.2° | 0.0° |
| N26 | C18 | C25 | H18 | 180.0° | 180.0° |
| C18 | N26 | C22 | C23 | 179.7° | 179.0° |
| C18 | N26 | C22 | H22 | 180.0° | 90.9° |
| C18 | N26 | C22 | H22A | 60.0° | 29.1° |
| C18 | N26 | C22 | H22B | 60.0° | 149.1° |
| C18 | N26 | C23 | C27 | 0.5° | 1.0° |
| C18 | N26 | C23 | H23 | 179.4° | 180.0° |
| N26 | C18 | C25 | H25 | 179.6° | 180.0° |
| C25 | C18 | N26 | C22 | 179.6° | 179.6° |
| C25 | C18 | N26 | C23 | 0.1° | 0.6° |
| H18 | C18 | N26 | C22 | 0.4° | 0.4° |
| H18 | C18 | N26 | C23 | 179.9° | 179.4° |
| H18 | C18 | C25 | H25 | 0.4° | 0.0° |
| N26 | C22 | H22 | H22A | 120.0° | 120.0° |
| N26 | C22 | H22 | H22B | 120.0° | 120.0° |
| N26 | C22 | H22A | H22B | 120.0° | 120.0° |
| C22 | N26 | C23 | C27 | 179.8° | 180.0° |
| C22 | N26 | C23 | H23 | 0.2° | 0.9° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H22 | C22 | N26 | C23 | 0.3° | 90.0° |
| H22A | C22 | N26 | C23 | 119.7° | 149.9° |
| H22B | C22 | N26 | C23 | 120.3° | 29.9° |
| N26 | C23 | C27 | H23 | 180.0° | 179.1° |
