P4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C01 | doub | 1.37Å | 1.40Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| N07 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| N07 | HN07 | sing | 0.97Å | 1.00Å | |
| C08 | N07 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.42Å | Aromatic |
| C09 | C05 | sing | 1.46Å | 1.44Å | Aromatic |
| C09 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C08 | sing | 1.48Å | 1.47Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | N22 | doub | 1.32Å | 1.36Å | Aromatic |
| C13 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | C12 | sing | 1.31Å | 1.35Å | Aromatic |
| C19 | N18 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.35Å | Aromatic |
| C21 | O25 | sing | 1.36Å | 1.38Å | |
| C23 | C19 | sing | 1.48Å | 1.47Å | |
| O24 | C20 | sing | 1.36Å | 1.35Å | |
| O26 | C23 | doub | 1.21Å | 1.21Å | |
| O27 | C23 | sing | 1.35Å | 1.32Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| O24 | H141 | sing | 0.97Å | 0.95Å | |
| O25 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H01 | C01 | C02 | 119.6° | 119.8° |
| H01 | C01 | C06 | 119.6° | 119.7° |
| C01 | C02 | H02 | 119.3° | 119.7° |
| C01 | C02 | C03 | 121.4° | 120.7° |
| C02 | C01 | C06 | 120.9° | 120.5° |
| H02 | C02 | C03 | 119.3° | 119.6° |
| C02 | C03 | H03 | 121.6° | 120.1° |
| C02 | C03 | C04 | 116.8° | 119.8° |
| H03 | C03 | C04 | 121.6° | 120.1° |
| C03 | C04 | C05 | 123.5° | 119.3° |
| C03 | C04 | N07 | 129.2° | 133.3° |
| C04 | C05 | C06 | 118.4° | 119.9° |
| C05 | C04 | N07 | 107.3° | 107.4° |
| C04 | C05 | C09 | 108.6° | 106.3° |
| C05 | C06 | C01 | 119.0° | 119.8° |
| C05 | C06 | H06 | 120.5° | 120.1° |
| C06 | C05 | C09 | 133.0° | 133.8° |
| C01 | C06 | H06 | 120.5° | 120.1° |
| C04 | N07 | HN07 | 124.6° | 125.1° |
| C04 | N07 | C08 | 110.9° | 109.8° |
| HN07 | N07 | C08 | 124.6° | 125.1° |
| N07 | C08 | C09 | 107.8° | 109.6° |
| N07 | C08 | C10 | 117.5° | 125.2° |
| C08 | C09 | C05 | 105.5° | 106.9° |
| C08 | C09 | C11 | 132.7° | 126.5° |
| C09 | C08 | C10 | 134.6° | 125.2° |
| C05 | C09 | C11 | 121.8° | 126.6° |
| C09 | C11 | H11 | 108.3° | 109.5° |
| C09 | C11 | H11A | 108.3° | 109.5° |
| C09 | C11 | C12 | 113.0° | 109.5° |
| C08 | C10 | C13 | 120.0° | 120.2° |
| C08 | C10 | C17 | 120.8° | 120.2° |
| H11 | C11 | H11A | 110.6° | 109.5° |
| H11 | C11 | C12 | 108.3° | 109.4° |
| H11A | C11 | C12 | 108.3° | 109.5° |
| C11 | C12 | N22 | 120.9° | 118.9° |
| C11 | C12 | N18 | 114.3° | 118.9° |
| N22 | C12 | N18 | 124.8° | 122.2° |
| C12 | N22 | C21 | 115.3° | 121.0° |
| C10 | C13 | H13 | 119.9° | 120.1° |
| C10 | C13 | C14 | 120.1° | 119.9° |
| C13 | C10 | C17 | 119.0° | 119.7° |
| H13 | C13 | C14 | 119.9° | 120.1° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| H14 | C14 | C15 | 119.8° | 119.9° |
| C14 | C15 | C16 | 120.2° | 120.3° |
| C14 | C15 | H15 | 119.9° | 119.8° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | H16 | 120.2° | 119.9° |
| C17 | C16 | H16 | 120.2° | 119.9° |
| C16 | C17 | C10 | 120.8° | 119.9° |
| C16 | C17 | H17 | 119.6° | 120.1° |
| C10 | C17 | H17 | 119.6° | 120.0° |
| C12 | N18 | C19 | 117.6° | 120.9° |
| N18 | C19 | C20 | 122.4° | 118.9° |
| N18 | C19 | C23 | 111.7° | 120.6° |
| C19 | C20 | C21 | 115.8° | 118.1° |
| C20 | C19 | C23 | 125.9° | 120.6° |
| C19 | C20 | O24 | 123.7° | 121.0° |
| C20 | C21 | N22 | 124.1° | 119.0° |
| C20 | C21 | O25 | 118.9° | 120.5° |
| C21 | C20 | O24 | 120.5° | 121.0° |
| N22 | C21 | O25 | 117.0° | 120.5° |
| C21 | O25 | H151 | 109.5° | 114.0° |
| C19 | C23 | O26 | 128.7° | 120.0° |
| C19 | C23 | O27 | 111.6° | 120.0° |
| C20 | O24 | H141 | 109.5° | 114.0° |
| O26 | C23 | O27 | 119.7° | 119.9° |
| C23 | O27 | HO27 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H01 | C01 | C02 | C06 | 180.0° | 179.7° |
| H01 | C01 | C02 | H02 | 0.0° | 0.0° |
| H01 | C01 | C02 | C03 | 180.0° | 180.0° |
| H01 | C01 | C06 | C05 | 179.8° | 179.7° |
| H01 | C01 | C06 | H06 | 0.2° | 0.3° |
| C01 | C02 | H02 | C03 | 180.0° | 180.0° |
| C01 | C02 | C03 | H03 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | C01 | C06 | C05 | 0.2° | 0.6° |
| C02 | C01 | C06 | H06 | 179.8° | 180.0° |
| H02 | C02 | C03 | H03 | 0.2° | 0.0° |
| H02 | C02 | C03 | C04 | 179.8° | 180.0° |
| H02 | C02 | C01 | C06 | 180.0° | 179.7° |
| C02 | C03 | H03 | C04 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.3° |
| C02 | C03 | C04 | N07 | 180.0° | 180.0° |
| H03 | C03 | C04 | C05 | 179.8° | 180.0° |
| H03 | C03 | C04 | N07 | 0.0° | 0.0° |
| C03 | C04 | C05 | N07 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C03 | C04 | N07 | HN07 | 0.6° | 0.0° |
| C03 | C04 | N07 | C08 | 179.4° | 180.0° |
| C03 | C04 | C05 | C09 | 179.8° | 180.0° |
| C04 | C05 | C06 | C09 | 179.8° | 179.6° |
| C04 | C05 | C06 | C01 | 0.3° | 0.6° |
| C04 | C05 | C06 | H06 | 179.8° | 180.0° |
| C05 | C04 | N07 | HN07 | 179.3° | 180.0° |
| C05 | C04 | N07 | C08 | 0.7° | 0.0° |
| C04 | C05 | C09 | C08 | 0.1° | 0.0° |
| C04 | C05 | C09 | C11 | 179.0° | 180.0° |
| C05 | C06 | C01 | H06 | 180.0° | 179.4° |
| C06 | C05 | C04 | N07 | 179.8° | 179.7° |
| C06 | C05 | C09 | C08 | 179.7° | 179.7° |
| C06 | C05 | C09 | C11 | 1.1° | 0.3° |
| C01 | C06 | C05 | C09 | 179.5° | 179.8° |
| H06 | C06 | C05 | C09 | 0.4° | 0.4° |
| C04 | N07 | HN07 | C08 | 180.0° | 179.9° |
| C04 | N07 | C08 | C09 | 0.7° | 0.0° |
| N07 | C04 | C05 | C09 | 0.3° | 0.0° |
| C04 | N07 | C08 | C10 | 177.6° | 180.0° |
| HN07 | N07 | C08 | C09 | 179.2° | 180.0° |
| HN07 | N07 | C08 | C10 | 2.4° | 0.0° |
| N07 | C08 | C09 | C10 | 176.0° | 180.0° |
| N07 | C08 | C09 | C05 | 0.5° | 0.0° |
| N07 | C08 | C09 | C11 | 178.5° | 180.0° |
| N07 | C08 | C10 | C13 | 12.7° | 45.0° |
| N07 | C08 | C10 | C17 | 162.0° | 135.2° |
| C08 | C09 | C05 | C11 | 179.2° | 180.0° |
| C08 | C09 | C11 | H11 | 47.8° | 150.0° |
| C08 | C09 | C11 | H11A | 167.8° | 30.0° |
| C08 | C09 | C11 | C12 | 72.2° | 90.0° |
| C09 | C08 | C10 | C13 | 171.6° | 135.0° |
| C09 | C08 | C10 | C17 | 13.7° | 44.8° |
| C05 | C09 | C08 | C10 | 176.5° | 180.0° |
| C05 | C09 | C11 | H11 | 131.1° | 30.0° |
| C05 | C09 | C11 | H11A | 11.1° | 150.0° |
| C05 | C09 | C11 | C12 | 108.9° | 90.0° |
| C11 | C09 | C08 | C10 | 2.5° | 0.0° |
| C09 | C11 | H11 | H11A | 118.6° | 120.0° |
| C09 | C11 | H11 | C12 | 122.9° | 120.0° |
| C09 | C11 | H11A | C12 | 122.9° | 120.0° |
| C09 | C11 | C12 | N22 | 44.7° | 90.0° |
| C09 | C11 | C12 | N18 | 135.9° | 89.8° |
| C08 | C10 | C13 | C17 | 174.8° | 179.8° |
| C08 | C10 | C13 | H13 | 2.3° | 0.0° |
| C08 | C10 | C13 | C14 | 177.7° | 179.9° |
| C08 | C10 | C17 | C16 | 177.7° | 179.7° |
| C08 | C10 | C17 | H17 | 2.3° | 0.2° |
| H11 | C11 | H11A | C12 | 118.6° | 120.0° |
| H11 | C11 | C12 | N22 | 164.7° | 30.0° |
| H11 | C11 | C12 | N18 | 15.9° | 150.3° |
| H11A | C11 | C12 | N22 | 75.3° | 150.0° |
| H11A | C11 | C12 | N18 | 104.1° | 30.3° |
| C11 | C12 | N22 | N18 | 179.3° | 179.7° |
| C11 | C12 | N18 | C19 | 179.8° | 180.0° |
| C11 | C12 | N22 | C21 | 179.8° | 179.7° |
| N22 | C12 | N18 | C19 | 0.8° | 0.3° |
| C12 | N22 | C21 | C20 | 0.8° | 0.6° |
| C12 | N22 | C21 | O25 | 179.4° | 179.7° |
| C10 | C13 | H13 | C14 | 180.0° | 179.9° |
| C10 | C13 | C14 | H14 | 178.4° | 180.0° |
| C10 | C13 | C14 | C15 | 1.6° | 0.0° |
| C13 | C10 | C17 | C16 | 3.0° | 0.5° |
| C13 | C10 | C17 | H17 | 177.0° | 180.0° |
| H13 | C13 | C14 | H14 | 1.6° | 0.1° |
| H13 | C13 | C14 | C15 | 178.4° | 179.9° |
| H13 | C13 | C10 | C17 | 177.1° | 179.8° |
| C13 | C14 | H14 | C15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C14 | C13 | C10 | C17 | 2.9° | 0.3° |
| H14 | C14 | C15 | C16 | 179.8° | 180.0° |
| H14 | C14 | C15 | H15 | 0.3° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H16 | 179.8° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | C10 | 1.6° | 0.5° |
| C15 | C16 | C17 | H17 | 178.3° | 180.0° |
| H15 | C15 | C16 | C17 | 179.7° | 179.8° |
| H15 | C15 | C16 | H16 | 0.3° | 0.0° |
| C16 | C17 | C10 | H17 | 180.0° | 179.4° |
| H16 | C16 | C17 | C10 | 178.4° | 179.7° |
| H16 | C16 | C17 | H17 | 1.7° | 0.3° |
| C12 | N18 | C19 | C20 | 0.6° | 0.0° |
| N18 | C12 | N22 | C21 | 0.9° | 0.6° |
| C12 | N18 | C19 | C23 | 179.8° | 180.0° |
| N18 | C19 | C20 | C23 | 179.6° | 180.0° |
| N18 | C19 | C20 | C21 | 0.5° | 0.1° |
| N18 | C19 | C20 | O24 | 179.8° | 180.0° |
| N18 | C19 | C23 | O26 | 0.0° | 180.0° |
| N18 | C19 | C23 | O27 | 179.7° | 0.0° |
| C19 | C20 | C21 | O24 | 179.6° | 179.9° |
| C19 | C20 | C21 | N22 | 0.6° | 0.3° |
| C19 | C20 | C21 | O25 | 179.6° | 180.0° |
| C20 | C19 | C23 | O26 | 179.6° | 0.0° |
| C20 | C19 | C23 | O27 | 0.1° | 180.0° |
| C19 | C20 | O24 | H141 | 180.0° | 90.1° |
| C20 | C21 | N22 | O25 | 179.8° | 179.7° |
| C21 | C20 | C19 | C23 | 179.9° | 180.0° |
| C21 | C20 | O24 | H141 | 0.4° | 90.0° |
| C20 | C21 | O25 | H151 | 179.8° | 90.0° |
| N22 | C21 | C20 | O24 | 179.7° | 179.8° |
| N22 | C21 | O25 | H151 | 0.0° | 89.7° |
| O25 | C21 | C20 | O24 | 0.1° | 0.0° |
| C23 | C19 | C20 | O24 | 0.3° | 0.1° |
| C19 | C23 | O26 | O27 | 179.7° | 180.0° |
| C19 | C23 | O27 | HO27 | 179.8° | 180.0° |
| O26 | C23 | O27 | HO27 | 0.0° | 0.1° |
