P2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | N4 | sing | 1.31Å | 1.34Å | Aromatic |
| N6 | C15 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | C11 | doub | 1.33Å | 1.36Å | Aromatic |
| C15 | N7 | sing | 1.38Å | 1.35Å | |
| C15 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | N2 | sing | 1.36Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.50Å | Aromatic |
| C13 | C8 | sing | 1.53Å | 1.54Å | |
| N2 | C8 | sing | 1.46Å | 1.47Å | |
| N2 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.46Å | 1.42Å | Aromatic |
| C9 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.49Å | |
| C8 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.48Å | Aromatic |
| O1 | C22 | sing | 1.36Å | 1.37Å | |
| C22 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| N5 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| N7 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C19 | N4 | 121.4° | 122.7° |
| C19 | N6 | C15 | 120.7° | 121.1° |
| N6 | C19 | H14 | 119.3° | 118.7° |
| C19 | N4 | C11 | 120.8° | 120.7° |
| N4 | C19 | H14 | 119.3° | 118.6° |
| N6 | C15 | N7 | 117.4° | 120.8° |
| N6 | C15 | C10 | 119.4° | 118.4° |
| N4 | C11 | C10 | 118.9° | 118.6° |
| N4 | C11 | N2 | 132.5° | 134.4° |
| N7 | C15 | C10 | 123.1° | 120.8° |
| C15 | N7 | H15 | 109.5° | 120.0° |
| C15 | N7 | H16 | 109.5° | 120.0° |
| C15 | C10 | C11 | 118.7° | 118.5° |
| C15 | C10 | C9 | 135.9° | 135.0° |
| C10 | C11 | N2 | 108.6° | 106.9° |
| C11 | C10 | C9 | 105.4° | 106.4° |
| C11 | N2 | C8 | 129.4° | 125.3° |
| C11 | N2 | N3 | 108.3° | 109.4° |
| C10 | C9 | N3 | 108.1° | 107.3° |
| C10 | C9 | C12 | 130.5° | 126.3° |
| C13 | C8 | N2 | 112.5° | 109.5° |
| C13 | C8 | C14 | 113.8° | 109.5° |
| C13 | C8 | H7 | 106.8° | 109.5° |
| C8 | C13 | H8 | 109.5° | 109.5° |
| C8 | C13 | H9 | 109.5° | 109.5° |
| C8 | C13 | H10 | 109.5° | 109.4° |
| C8 | N2 | N3 | 122.3° | 125.3° |
| N2 | C8 | C14 | 108.9° | 109.4° |
| N2 | C8 | H7 | 107.6° | 109.5° |
| N2 | N3 | C9 | 109.6° | 109.9° |
| C12 | C16 | C17 | 103.2° | 107.0° |
| C16 | C12 | C9 | 120.4° | 125.2° |
| C16 | C12 | N5 | 112.3° | 109.6° |
| C12 | C16 | H5 | 128.4° | 126.5° |
| C16 | C17 | C20 | 127.9° | 133.8° |
| C16 | C17 | C18 | 110.0° | 106.3° |
| C17 | C16 | H5 | 128.4° | 126.5° |
| N3 | C9 | C12 | 121.4° | 126.3° |
| C9 | C12 | N5 | 127.3° | 125.2° |
| C14 | C8 | H7 | 107.0° | 109.5° |
| C8 | C14 | H11 | 109.5° | 109.5° |
| C8 | C14 | H12 | 109.5° | 109.4° |
| C8 | C14 | H13 | 109.4° | 109.5° |
| C12 | N5 | C18 | 110.1° | 109.8° |
| C12 | N5 | H6 | 124.9° | 125.1° |
| C17 | C20 | C22 | 117.8° | 119.6° |
| C20 | C17 | C18 | 122.0° | 119.9° |
| C17 | C20 | H2 | 121.1° | 120.2° |
| C20 | C22 | O1 | 118.7° | 119.8° |
| C20 | C22 | C23 | 120.2° | 120.3° |
| C22 | C20 | H2 | 121.1° | 120.2° |
| C17 | C18 | N5 | 104.4° | 107.4° |
| C17 | C18 | C21 | 118.9° | 119.5° |
| O1 | C22 | C23 | 121.1° | 119.9° |
| C22 | O1 | H1 | 109.5° | 114.0° |
| C22 | C23 | C21 | 123.3° | 120.7° |
| C22 | C23 | H4 | 118.3° | 119.7° |
| N5 | C18 | C21 | 136.7° | 133.1° |
| C18 | N5 | H6 | 125.0° | 125.1° |
| C18 | C21 | C23 | 117.7° | 120.0° |
| C18 | C21 | H3 | 121.2° | 120.0° |
| C23 | C21 | H3 | 121.2° | 120.1° |
| C21 | C23 | H4 | 118.3° | 119.6° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H15 | N7 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C19 | N4 | H14 | 180.0° | 180.0° |
| N6 | C19 | N4 | C11 | 0.1° | 0.0° |
| C19 | N6 | C15 | N7 | 180.0° | 180.0° |
| C19 | N6 | C15 | C10 | 0.1° | 0.1° |
| N4 | C19 | N6 | C15 | 0.0° | 0.0° |
| C19 | N4 | C11 | C10 | 0.0° | 0.0° |
| C19 | N4 | C11 | N2 | 180.0° | 180.0° |
| N6 | C15 | N7 | C10 | 179.9° | 179.9° |
| N6 | C15 | C10 | C11 | 0.1° | 0.1° |
| N6 | C15 | C10 | C9 | 179.8° | 180.0° |
| C15 | N6 | C19 | H14 | 180.0° | 180.0° |
| N6 | C15 | N7 | H15 | 0.0° | 9.4° |
| N6 | C15 | N7 | H16 | 120.0° | 170.5° |
| N4 | C11 | C10 | C15 | 0.0° | 0.0° |
| N4 | C11 | C10 | N2 | 180.0° | 180.0° |
| N4 | C11 | C10 | C9 | 179.9° | 180.0° |
| N4 | C11 | N2 | C8 | 0.0° | 0.0° |
| N4 | C11 | N2 | N3 | 180.0° | 180.0° |
| C11 | N4 | C19 | H14 | 179.9° | 180.0° |
| N7 | C15 | C10 | C11 | 180.0° | 180.0° |
| N7 | C15 | C10 | C9 | 0.1° | 0.0° |
| C15 | N7 | H15 | H16 | 120.0° | 180.0° |
| C15 | C10 | C11 | C9 | 179.9° | 180.0° |
| C15 | C10 | C11 | N2 | 180.0° | 180.0° |
| C15 | C10 | C9 | N3 | 179.9° | 180.0° |
| C15 | C10 | C9 | C12 | 0.4° | 0.3° |
| C10 | C15 | N7 | H15 | 179.9° | 170.5° |
| C10 | C15 | N7 | H16 | 59.9° | 9.5° |
| C10 | C11 | N2 | C8 | 180.0° | 179.9° |
| C10 | C11 | N2 | N3 | 0.0° | 0.0° |
| C11 | C10 | C9 | N3 | 0.1° | 0.0° |
| C11 | C10 | C9 | C12 | 179.7° | 179.8° |
| N2 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | N2 | C8 | C13 | 28.3° | 120.0° |
| C11 | N2 | C8 | N3 | 180.0° | 179.9° |
| C11 | N2 | N3 | C9 | 0.1° | 0.0° |
| C11 | N2 | C8 | C14 | 98.8° | 120.0° |
| C11 | N2 | C8 | H7 | 145.6° | 0.0° |
| C10 | C9 | N3 | N2 | 0.1° | 0.0° |
| C10 | C9 | C12 | C16 | 29.8° | 139.2° |
| C10 | C9 | N3 | C12 | 179.6° | 179.8° |
| C10 | C9 | C12 | N5 | 150.6° | 40.8° |
| C13 | C8 | N2 | C14 | 127.1° | 119.9° |
| C13 | C8 | N2 | H7 | 117.3° | 120.1° |
| C13 | C8 | N2 | N3 | 151.7° | 59.9° |
| C13 | C8 | C14 | H7 | 117.7° | 120.1° |
| C8 | C13 | H8 | H9 | 120.0° | 120.0° |
| C8 | C13 | H8 | H10 | 120.0° | 120.0° |
| C8 | C13 | H9 | H10 | 120.0° | 120.0° |
| C13 | C8 | C14 | H11 | 180.0° | 180.0° |
| C13 | C8 | C14 | H12 | 60.0° | 60.0° |
| C13 | C8 | C14 | H13 | 60.0° | 60.0° |
| C8 | N2 | N3 | C9 | 179.9° | 179.9° |
| N2 | C8 | C14 | H7 | 116.0° | 120.0° |
| N2 | C8 | C13 | H8 | 180.0° | 59.9° |
| N2 | C8 | C13 | H9 | 60.0° | 180.0° |
| N2 | C8 | C13 | H10 | 60.0° | 60.1° |
| N2 | C8 | C14 | H11 | 53.6° | 60.0° |
| N2 | C8 | C14 | H12 | 66.4° | 180.0° |
| N2 | C8 | C14 | H13 | 173.6° | 60.0° |
| N2 | N3 | C9 | C12 | 179.7° | 179.8° |
| N3 | N2 | C8 | C14 | 81.2° | 60.0° |
| N3 | N2 | C8 | H7 | 34.4° | 180.0° |
| C12 | C16 | C17 | H5 | 180.0° | 179.9° |
| C16 | C12 | C9 | N3 | 149.6° | 41.1° |
| C16 | C12 | C9 | N5 | 179.5° | 180.0° |
| C12 | C16 | C17 | C20 | 179.9° | 180.0° |
| C12 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C12 | N5 | C18 | 0.1° | 0.0° |
| C16 | C12 | N5 | H6 | 179.8° | 180.0° |
| C17 | C16 | C12 | C9 | 179.7° | 180.0° |
| C17 | C16 | C12 | N5 | 0.1° | 0.0° |
| C16 | C17 | C20 | C18 | 179.9° | 180.0° |
| C16 | C17 | C20 | C22 | 180.0° | 180.0° |
| C16 | C17 | C18 | N5 | 0.0° | 0.0° |
| C16 | C17 | C18 | C21 | 180.0° | 179.9° |
| C16 | C17 | C20 | H2 | 0.0° | 0.1° |
| N3 | C9 | C12 | N5 | 29.9° | 138.9° |
| C9 | C12 | N5 | C18 | 179.7° | 179.9° |
| C9 | C12 | C16 | H5 | 0.3° | 0.1° |
| C9 | C12 | N5 | H6 | 0.3° | 0.1° |
| C14 | C8 | C13 | H8 | 55.6° | 60.0° |
| C14 | C8 | C13 | H9 | 64.4° | 60.1° |
| C14 | C8 | C13 | H10 | 175.6° | 180.0° |
| C8 | C14 | H11 | H12 | 120.0° | 120.0° |
| C8 | C14 | H11 | H13 | 120.0° | 120.1° |
| C8 | C14 | H12 | H13 | 120.0° | 120.0° |
| C12 | N5 | C18 | C17 | 0.1° | 0.0° |
| C12 | N5 | C18 | H6 | 180.0° | 180.0° |
| C12 | N5 | C18 | C21 | 179.9° | 179.9° |
| N5 | C12 | C16 | H5 | 179.9° | 179.9° |
| C17 | C20 | C22 | H2 | 180.0° | 180.0° |
| C17 | C20 | C22 | O1 | 180.0° | 180.0° |
| C17 | C20 | C22 | C23 | 0.1° | 0.3° |
| C20 | C17 | C18 | N5 | 180.0° | 180.0° |
| C20 | C17 | C18 | C21 | 0.0° | 0.1° |
| C20 | C17 | C16 | H5 | 0.1° | 0.1° |
| C22 | C20 | C17 | C18 | 0.1° | 0.0° |
| C20 | C22 | O1 | C23 | 179.9° | 179.7° |
| C20 | C22 | C23 | C21 | 0.1° | 0.6° |
| C20 | C22 | O1 | H1 | 180.0° | 89.7° |
| C20 | C22 | C23 | H4 | 179.9° | 179.7° |
| C17 | C18 | N5 | C21 | 180.0° | 179.9° |
| C17 | C18 | C21 | C23 | 0.0° | 0.2° |
| C18 | C17 | C20 | H2 | 179.9° | 179.9° |
| C17 | C18 | C21 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C17 | C18 | N5 | H6 | 179.9° | 180.0° |
| O1 | C22 | C23 | C21 | 180.0° | 179.7° |
| O1 | C22 | C20 | H2 | 0.0° | 0.0° |
| O1 | C22 | C23 | H4 | 0.0° | 0.0° |
| C22 | C23 | C21 | C18 | 0.0° | 0.5° |
| C22 | C23 | C21 | H4 | 180.0° | 179.7° |
| C23 | C22 | O1 | H1 | 0.1° | 90.0° |
| C23 | C22 | C20 | H2 | 179.9° | 179.7° |
| C22 | C23 | C21 | H3 | 180.0° | 179.7° |
| N5 | C18 | C21 | C23 | 180.0° | 179.7° |
| N5 | C18 | C21 | H3 | 0.0° | 0.1° |
| C18 | C21 | C23 | H3 | 180.0° | 179.8° |
| C18 | C21 | C23 | H4 | 180.0° | 179.8° |
| C21 | C18 | N5 | H6 | 0.1° | 0.1° |
| H3 | C21 | C23 | H4 | 0.0° | 0.0° |
| H7 | C8 | C13 | H8 | 62.2° | 180.0° |
| H7 | C8 | C13 | H9 | 177.8° | 60.0° |
| H7 | C8 | C13 | H10 | 57.8° | 60.0° |
| H7 | C8 | C14 | H11 | 62.4° | 60.0° |
| H7 | C8 | C14 | H12 | 177.6° | 60.0° |
| H7 | C8 | C14 | H13 | 57.7° | 180.0° |
| H8 | C13 | H9 | H10 | 119.9° | 120.0° |
| H11 | C14 | H12 | H13 | 120.0° | 119.9° |
