P2B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.39Å | 1.40Å | |
| C11 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.40Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C20 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N8 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.37Å | |
| C22 | N7 | sing | 1.47Å | 1.46Å | |
| N7 | C32 | sing | 1.47Å | 1.46Å | |
| C9 | N8 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.48Å | Aromatic |
| C35 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C44 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N19 | C17 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | N19 | sing | 1.32Å | 1.36Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C25 | O28 | sing | 1.43Å | 1.43Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| C32 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C37 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C37 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C39 | C41 | sing | 1.39Å | 1.39Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C41 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | O42 | sing | 1.36Å | 1.36Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C11 | 124.4° | 120.5° |
| N2 | C1 | N5 | 114.4° | 120.4° |
| C1 | N2 | C4 | 134.1° | 120.0° |
| C1 | N2 | HN2 | 113.0° | 120.0° |
| C11 | C1 | N5 | 121.2° | 119.1° |
| C1 | C11 | C9 | 116.9° | 118.4° |
| C1 | C11 | H11 | 121.5° | 120.8° |
| C1 | N5 | C6 | 119.5° | 120.8° |
| C4 | N2 | HN2 | 113.0° | 120.0° |
| N2 | C4 | C20 | 120.1° | 120.4° |
| N2 | C4 | C13 | 124.1° | 120.5° |
| C20 | C4 | C13 | 115.8° | 119.1° |
| C4 | C20 | N19 | 125.3° | 120.6° |
| C4 | C20 | H20 | 117.4° | 119.7° |
| C4 | C13 | C15 | 120.7° | 118.3° |
| C4 | C13 | H13 | 119.6° | 120.8° |
| N5 | C6 | N8 | 122.1° | 121.8° |
| N5 | C6 | N7 | 118.5° | 119.1° |
| N8 | C6 | N7 | 119.4° | 119.1° |
| C6 | N8 | C9 | 118.6° | 120.8° |
| C6 | N7 | C22 | 121.2° | 111.0° |
| C6 | N7 | C32 | 121.4° | 111.0° |
| C22 | N7 | C32 | 117.4° | 110.7° |
| N7 | C22 | C25 | 110.1° | 109.2° |
| N7 | C22 | H22 | 109.3° | 109.5° |
| N7 | C22 | H22A | 109.3° | 109.5° |
| N7 | C32 | C29 | 109.2° | 109.3° |
| N7 | C32 | H32 | 109.6° | 109.5° |
| N7 | C32 | H32A | 109.5° | 109.5° |
| N8 | C9 | C11 | 121.6° | 119.1° |
| N8 | C9 | C10 | 114.9° | 120.5° |
| C11 | C9 | C10 | 123.5° | 120.5° |
| C9 | C11 | H11 | 121.5° | 120.8° |
| C9 | C10 | C35 | 120.7° | 120.1° |
| C9 | C10 | C44 | 121.6° | 120.1° |
| C35 | C10 | C44 | 117.7° | 119.9° |
| C10 | C35 | C37 | 121.4° | 119.9° |
| C10 | C35 | H35 | 119.3° | 120.1° |
| C10 | C44 | C41 | 120.5° | 119.8° |
| C10 | C44 | H44 | 119.7° | 120.1° |
| C15 | C13 | H13 | 119.7° | 120.9° |
| C13 | C15 | C17 | 118.2° | 119.3° |
| C13 | C15 | H15 | 120.9° | 120.4° |
| C17 | C15 | H15 | 120.9° | 120.4° |
| C15 | C17 | N19 | 123.6° | 120.9° |
| C15 | C17 | H17 | 118.2° | 119.5° |
| N19 | C17 | H17 | 118.2° | 119.6° |
| C17 | N19 | C20 | 116.3° | 121.8° |
| N19 | C20 | H20 | 117.4° | 119.7° |
| C25 | C22 | H22 | 109.3° | 109.5° |
| C25 | C22 | H22A | 109.2° | 109.5° |
| C22 | C25 | O28 | 110.9° | 109.3° |
| C22 | C25 | H25 | 109.0° | 109.5° |
| C22 | C25 | H25A | 109.0° | 109.5° |
| H22 | C22 | H22A | 109.7° | 109.6° |
| O28 | C25 | H25 | 109.0° | 109.5° |
| O28 | C25 | H25A | 109.0° | 109.5° |
| C25 | O28 | C29 | 110.4° | 113.8° |
| H25 | C25 | H25A | 110.0° | 109.6° |
| O28 | C29 | C32 | 111.1° | 109.3° |
| O28 | C29 | H29 | 108.9° | 109.5° |
| O28 | C29 | H29A | 108.9° | 109.5° |
| C32 | C29 | H29 | 109.0° | 109.5° |
| C32 | C29 | H29A | 109.0° | 109.5° |
| C29 | C32 | H32 | 109.5° | 109.5° |
| C29 | C32 | H32A | 109.6° | 109.5° |
| H29 | C29 | H29A | 110.0° | 109.5° |
| H32 | C32 | H32A | 109.4° | 109.6° |
| C37 | C35 | H35 | 119.3° | 120.0° |
| C35 | C37 | C39 | 119.9° | 120.2° |
| C35 | C37 | H37 | 120.1° | 119.9° |
| C39 | C37 | H37 | 120.1° | 120.0° |
| C37 | C39 | C41 | 119.5° | 120.2° |
| C37 | C39 | H39 | 120.2° | 119.9° |
| C41 | C39 | H39 | 120.2° | 119.9° |
| C39 | C41 | C44 | 121.0° | 120.0° |
| C39 | C41 | O42 | 117.7° | 120.0° |
| C44 | C41 | O42 | 121.3° | 120.0° |
| C41 | C44 | H44 | 119.7° | 120.1° |
| C41 | O42 | HO42 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C11 | N5 | 179.2° | 179.7° |
| C1 | N2 | C4 | HN2 | 180.0° | 179.9° |
| C1 | N2 | C4 | C20 | 161.0° | 145.6° |
| C1 | N2 | C4 | C13 | 18.7° | 34.7° |
| N2 | C1 | N5 | C6 | 179.4° | 180.0° |
| N2 | C1 | C11 | C9 | 179.4° | 179.7° |
| N2 | C1 | C11 | H11 | 0.6° | 0.3° |
| C11 | C1 | N2 | C4 | 179.6° | 174.0° |
| C11 | C1 | N2 | HN2 | 0.4° | 6.1° |
| C11 | C1 | N5 | C6 | 0.1° | 0.3° |
| C1 | C11 | C9 | N8 | 0.2° | 0.6° |
| C1 | C11 | C9 | H11 | 180.0° | 179.5° |
| C1 | C11 | C9 | C10 | 179.5° | 179.8° |
| N5 | C1 | N2 | C4 | 0.4° | 6.4° |
| N5 | C1 | N2 | HN2 | 179.6° | 173.6° |
| C1 | N5 | C6 | N8 | 0.0° | 0.0° |
| C1 | N5 | C6 | N7 | 179.9° | 180.0° |
| N5 | C1 | C11 | C9 | 0.2° | 0.6° |
| N5 | C1 | C11 | H11 | 179.8° | 179.9° |
| N2 | C4 | C20 | C13 | 179.7° | 179.7° |
| N2 | C4 | C13 | C15 | 179.8° | 180.0° |
| N2 | C4 | C13 | H13 | 0.2° | 0.0° |
| N2 | C4 | C20 | N19 | 179.7° | 179.7° |
| N2 | C4 | C20 | H20 | 0.3° | 0.0° |
| HN2 | N2 | C4 | C20 | 19.0° | 34.4° |
| HN2 | N2 | C4 | C13 | 161.3° | 145.4° |
| C20 | C4 | C13 | C15 | 0.1° | 0.3° |
| C20 | C4 | C13 | H13 | 179.9° | 179.8° |
| C4 | C20 | N19 | C17 | 0.1° | 0.6° |
| C4 | C20 | N19 | H20 | 180.0° | 179.8° |
| C4 | C13 | C15 | H13 | 180.0° | 180.0° |
| C4 | C13 | C15 | C17 | 0.1° | 0.0° |
| C4 | C13 | C15 | H15 | 179.9° | 180.0° |
| C13 | C4 | C20 | N19 | 0.0° | 0.6° |
| C13 | C4 | C20 | H20 | 180.0° | 179.7° |
| N5 | C6 | N8 | N7 | 179.9° | 180.0° |
| N5 | C6 | N7 | C22 | 18.1° | 123.6° |
| N5 | C6 | N7 | C32 | 161.7° | 0.0° |
| N5 | C6 | N8 | C9 | 0.0° | 0.1° |
| N8 | C6 | N7 | C22 | 162.0° | 56.4° |
| N8 | C6 | N7 | C32 | 18.1° | 180.0° |
| C6 | N8 | C9 | C11 | 0.1° | 0.4° |
| C6 | N8 | C9 | C10 | 179.6° | 180.0° |
| C6 | N7 | C22 | C32 | 179.9° | 123.8° |
| N7 | C6 | N8 | C9 | 179.9° | 179.9° |
| C6 | N7 | C22 | C25 | 133.2° | 177.6° |
| C6 | N7 | C22 | H22 | 13.2° | 57.7° |
| C6 | N7 | C22 | H22A | 106.8° | 62.5° |
| C6 | N7 | C32 | C29 | 132.7° | 177.6° |
| C6 | N7 | C32 | H32 | 107.3° | 62.5° |
| C6 | N7 | C32 | H32A | 12.7° | 57.7° |
| N7 | C22 | C25 | H22 | 120.0° | 119.9° |
| N7 | C22 | C25 | H22A | 120.0° | 119.9° |
| N7 | C22 | H22 | H22A | 119.8° | 120.1° |
| N7 | C22 | C25 | O28 | 52.0° | 56.9° |
| N7 | C22 | C25 | H25 | 68.0° | 63.1° |
| N7 | C22 | C25 | H25A | 172.0° | 176.8° |
| C22 | N7 | C32 | C29 | 47.2° | 58.6° |
| C22 | N7 | C32 | H32 | 72.8° | 61.3° |
| C22 | N7 | C32 | H32A | 167.2° | 178.5° |
| C32 | N7 | C22 | C25 | 46.7° | 58.6° |
| C32 | N7 | C22 | H22 | 166.7° | 178.5° |
| C32 | N7 | C22 | H22A | 73.3° | 61.3° |
| N7 | C32 | C29 | O28 | 53.5° | 56.8° |
| N7 | C32 | C29 | H32 | 120.0° | 119.9° |
| N7 | C32 | C29 | H32A | 120.0° | 119.9° |
| N7 | C32 | C29 | H29 | 66.5° | 63.1° |
| N7 | C32 | C29 | H29A | 173.5° | 176.8° |
| N7 | C32 | H32 | H32A | 120.1° | 120.1° |
| N8 | C9 | C11 | C10 | 179.7° | 179.6° |
| N8 | C9 | C10 | C35 | 149.6° | 179.8° |
| N8 | C9 | C10 | C44 | 28.6° | 0.1° |
| N8 | C9 | C11 | H11 | 179.8° | 179.9° |
| C11 | C9 | C10 | C35 | 30.1° | 0.6° |
| C11 | C9 | C10 | C44 | 151.7° | 179.7° |
| C9 | C10 | C35 | C44 | 178.3° | 179.7° |
| C10 | C9 | C11 | H11 | 0.5° | 0.3° |
| C9 | C10 | C35 | C37 | 179.5° | 180.0° |
| C9 | C10 | C35 | H35 | 0.5° | 0.1° |
| C9 | C10 | C44 | C41 | 179.3° | 179.8° |
| C9 | C10 | C44 | H44 | 0.6° | 0.1° |
| C10 | C35 | C37 | H35 | 180.0° | 180.0° |
| C10 | C35 | C37 | C39 | 0.7° | 0.0° |
| C10 | C35 | C37 | H37 | 179.3° | 180.0° |
| C35 | C10 | C44 | C41 | 1.1° | 0.5° |
| C35 | C10 | C44 | H44 | 178.9° | 179.7° |
| C44 | C10 | C35 | C37 | 1.2° | 0.3° |
| C44 | C10 | C35 | H35 | 178.8° | 179.8° |
| C10 | C44 | C41 | C39 | 0.5° | 0.5° |
| C10 | C44 | C41 | H44 | 180.0° | 179.7° |
| C10 | C44 | C41 | O42 | 179.5° | 179.7° |
| C13 | C15 | C17 | H15 | 180.0° | 179.9° |
| C13 | C15 | C17 | N19 | 0.0° | 0.0° |
| C13 | C15 | C17 | H17 | 180.0° | 180.0° |
| H13 | C13 | C15 | C17 | 179.9° | 179.9° |
| H13 | C13 | C15 | H15 | 0.1° | 0.0° |
| C15 | C17 | N19 | H17 | 180.0° | 179.9° |
| C15 | C17 | N19 | C20 | 0.1° | 0.2° |
| H15 | C15 | C17 | N19 | 180.0° | 180.0° |
| H15 | C15 | C17 | H17 | 0.0° | 0.1° |
| C17 | N19 | C20 | H20 | 179.9° | 179.7° |
| H17 | C17 | N19 | C20 | 179.9° | 179.7° |
| C25 | C22 | H22 | H22A | 119.7° | 120.2° |
| C22 | C25 | O28 | H25 | 120.0° | 120.0° |
| C22 | C25 | O28 | H25A | 120.0° | 119.9° |
| C22 | C25 | H25 | H25A | 119.4° | 120.1° |
| C22 | C25 | O28 | C29 | 61.8° | 58.7° |
| H22 | C22 | C25 | O28 | 172.0° | 176.8° |
| H22 | C22 | C25 | H25 | 52.0° | 56.8° |
| H22 | C22 | C25 | H25A | 68.0° | 63.4° |
| H22A | C22 | C25 | O28 | 68.0° | 63.1° |
| H22A | C22 | C25 | H25 | 172.0° | 177.0° |
| H22A | C22 | C25 | H25A | 52.0° | 56.8° |
| O28 | C25 | H25 | H25A | 119.4° | 120.1° |
| C25 | O28 | C29 | C32 | 62.9° | 58.6° |
| C25 | O28 | C29 | H29 | 57.1° | 61.3° |
| C25 | O28 | C29 | H29A | 177.1° | 178.7° |
| H25 | C25 | O28 | C29 | 58.2° | 61.3° |
| H25A | C25 | O28 | C29 | 178.2° | 178.6° |
| O28 | C29 | C32 | H29 | 120.0° | 119.9° |
| O28 | C29 | C32 | H29A | 120.0° | 120.0° |
| O28 | C29 | H29 | H29A | 119.3° | 120.1° |
| O28 | C29 | C32 | H32 | 66.5° | 63.1° |
| O28 | C29 | C32 | H32A | 173.5° | 176.7° |
| C32 | C29 | H29 | H29A | 119.4° | 120.1° |
| C29 | C32 | H32 | H32A | 120.1° | 120.1° |
| H29 | C29 | C32 | H32 | 173.5° | 177.0° |
| H29 | C29 | C32 | H32A | 53.5° | 56.8° |
| H29A | C29 | C32 | H32 | 53.5° | 56.9° |
| H29A | C29 | C32 | H32A | 66.5° | 63.3° |
| C35 | C37 | C39 | H37 | 180.0° | 180.0° |
| C35 | C37 | C39 | C41 | 0.1° | 0.0° |
| C35 | C37 | C39 | H39 | 179.9° | 180.0° |
| H35 | C35 | C37 | C39 | 179.3° | 180.0° |
| H35 | C35 | C37 | H37 | 0.7° | 0.0° |
| C37 | C39 | C41 | H39 | 180.0° | 180.0° |
| C37 | C39 | C41 | C44 | 0.0° | 0.2° |
| C37 | C39 | C41 | O42 | 180.0° | 180.0° |
| H37 | C37 | C39 | C41 | 179.9° | 180.0° |
| H37 | C37 | C39 | H39 | 0.1° | 0.0° |
| C39 | C41 | C44 | O42 | 180.0° | 179.8° |
| C39 | C41 | O42 | HO42 | 180.0° | 90.0° |
| C39 | C41 | C44 | H44 | 179.5° | 179.8° |
| H39 | C39 | C41 | C44 | 180.0° | 179.7° |
| H39 | C39 | C41 | O42 | 0.0° | 0.0° |
| C44 | C41 | O42 | HO42 | 0.0° | 89.8° |
| O42 | C41 | C44 | H44 | 0.5° | 0.0° |
