P6O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C18 | sing | 1.41Å | 1.44Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.41Å | |
| C18 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C9 | doub | 1.21Å | 1.22Å | |
| C17 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C | sing | 1.51Å | 1.57Å | |
| CL | C6 | sing | 1.74Å | 1.74Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C | sing | 1.43Å | 1.42Å | |
| C | C8 | sing | 1.51Å | 1.53Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.40Å | |
| C1 | C2 | sing | 1.50Å | 1.51Å | |
| N | C2 | sing | 1.35Å | 1.35Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N2 | C11 | 117.4° | 122.9° |
| N2 | C12 | C13 | 124.1° | 120.2° |
| N2 | C12 | H13 | 117.9° | 119.9° |
| N2 | C11 | C10 | 125.7° | 121.6° |
| N2 | C11 | H14 | 117.2° | 119.2° |
| C12 | C13 | C14 | 123.0° | 122.0° |
| C12 | C13 | C18 | 117.8° | 118.7° |
| C13 | C12 | H13 | 118.0° | 119.9° |
| C11 | C10 | C18 | 116.7° | 118.4° |
| C11 | C10 | N1 | 118.7° | 120.7° |
| C10 | C11 | H14 | 117.1° | 119.2° |
| C14 | C13 | C18 | 119.2° | 119.3° |
| C13 | C14 | C15 | 120.6° | 119.5° |
| C13 | C14 | H12 | 119.7° | 120.2° |
| C13 | C18 | C10 | 118.1° | 118.2° |
| C13 | C18 | C17 | 117.9° | 119.6° |
| C14 | C15 | C16 | 120.6° | 121.1° |
| C14 | C15 | H5 | 119.7° | 119.5° |
| C15 | C14 | H12 | 119.7° | 120.2° |
| C18 | C10 | N1 | 120.8° | 120.8° |
| C10 | C18 | C17 | 123.8° | 122.2° |
| C10 | N1 | C9 | 130.6° | 120.1° |
| C10 | N1 | H1 | 114.7° | 119.9° |
| C18 | C17 | C16 | 121.0° | 119.5° |
| C18 | C17 | H6 | 119.5° | 120.3° |
| N1 | C9 | O2 | 121.0° | 120.0° |
| N1 | C9 | C | 118.0° | 120.0° |
| C9 | N1 | H1 | 114.7° | 120.0° |
| C15 | C16 | C17 | 120.7° | 121.0° |
| C16 | C15 | H5 | 119.7° | 119.4° |
| C15 | C16 | H11 | 119.7° | 119.5° |
| O2 | C9 | C | 120.9° | 120.0° |
| C16 | C17 | H6 | 119.5° | 120.2° |
| C17 | C16 | H11 | 119.6° | 119.5° |
| C9 | C | O | 113.5° | 109.5° |
| C9 | C | C8 | 107.9° | 109.5° |
| C9 | C | C1 | 107.2° | 109.4° |
| CL | C6 | C7 | 118.9° | 119.9° |
| CL | C6 | C5 | 119.2° | 120.0° |
| C7 | C6 | C5 | 121.9° | 120.1° |
| C6 | C7 | C8 | 119.1° | 120.0° |
| C6 | C7 | H4 | 120.5° | 120.0° |
| C6 | C5 | C4 | 119.3° | 120.1° |
| C6 | C5 | H3 | 120.3° | 120.0° |
| C7 | C8 | C | 122.0° | 120.2° |
| C7 | C8 | C3 | 119.5° | 120.0° |
| C8 | C7 | H4 | 120.4° | 120.0° |
| O | C | C8 | 111.4° | 109.4° |
| O | C | C1 | 107.7° | 109.4° |
| C | O | H10 | 109.5° | 114.0° |
| C8 | C | C1 | 109.0° | 109.5° |
| C | C8 | C3 | 117.4° | 119.8° |
| C | C1 | C2 | 110.7° | 110.0° |
| C | C1 | H8 | 109.2° | 109.4° |
| C | C1 | H9 | 109.1° | 109.4° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C5 | C4 | H2 | 120.0° | 120.0° |
| C4 | C5 | H3 | 120.4° | 120.0° |
| C8 | C3 | C4 | 120.1° | 119.9° |
| C8 | C3 | N | 119.7° | 119.9° |
| C4 | C3 | N | 120.1° | 120.2° |
| C3 | C4 | H2 | 120.0° | 120.0° |
| C3 | N | C2 | 124.8° | 120.4° |
| C3 | N | H7 | 117.6° | 119.8° |
| C1 | C2 | N | 116.6° | 120.9° |
| C1 | C2 | O1 | 121.6° | 119.6° |
| C2 | C1 | H8 | 109.1° | 109.5° |
| C2 | C1 | H9 | 109.2° | 109.1° |
| N | C2 | O1 | 121.6° | 119.6° |
| C2 | N | H7 | 117.6° | 119.8° |
| H8 | C1 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C12 | C13 | H13 | 180.0° | 179.5° |
| C12 | N2 | C11 | C10 | 3.4° | 0.6° |
| N2 | C12 | C13 | C14 | 173.9° | 179.4° |
| N2 | C12 | C13 | C18 | 2.8° | 0.5° |
| C12 | N2 | C11 | H14 | 176.6° | 179.5° |
| C11 | N2 | C12 | C13 | 0.9° | 0.9° |
| N2 | C11 | C10 | H14 | 180.0° | 179.9° |
| N2 | C11 | C10 | C18 | 5.3° | 0.0° |
| N2 | C11 | C10 | N1 | 152.8° | 179.7° |
| C11 | N2 | C12 | H13 | 179.1° | 179.7° |
| C12 | C13 | C14 | C18 | 176.7° | 180.0° |
| C12 | C13 | C14 | C15 | 175.8° | 180.0° |
| C12 | C13 | C18 | C10 | 0.7° | 0.0° |
| C12 | C13 | C18 | C17 | 176.2° | 180.0° |
| C12 | C13 | C14 | H12 | 4.2° | 0.0° |
| C11 | C10 | C18 | C13 | 3.0° | 0.3° |
| C11 | C10 | C18 | N1 | 157.6° | 179.7° |
| C11 | C10 | C18 | C17 | 172.3° | 179.7° |
| C11 | C10 | N1 | C9 | 117.7° | 34.7° |
| C11 | C10 | N1 | H1 | 62.3° | 145.6° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | C18 | C10 | 176.2° | 180.0° |
| C14 | C13 | C18 | C17 | 0.6° | 0.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H5 | 179.5° | 179.9° |
| C14 | C13 | C12 | H13 | 6.1° | 0.0° |
| C18 | C13 | C14 | C15 | 0.9° | 0.0° |
| C13 | C18 | C10 | C17 | 175.2° | 180.0° |
| C13 | C18 | C10 | N1 | 154.7° | 180.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.1° |
| C13 | C18 | C17 | H6 | 180.0° | 179.9° |
| C18 | C13 | C14 | H12 | 179.1° | 180.0° |
| C18 | C13 | C12 | H13 | 177.2° | 180.0° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C14 | C15 | C16 | H11 | 179.8° | 180.0° |
| C18 | C10 | N1 | C9 | 39.5° | 144.9° |
| C10 | C18 | C17 | C16 | 175.2° | 179.9° |
| C18 | C10 | N1 | H1 | 140.5° | 34.8° |
| C10 | C18 | C17 | H6 | 4.7° | 0.1° |
| C18 | C10 | C11 | H14 | 174.7° | 179.9° |
| N1 | C10 | C18 | C17 | 30.1° | 0.0° |
| C10 | N1 | C9 | H1 | 180.0° | 179.7° |
| C10 | N1 | C9 | O2 | 31.6° | 4.8° |
| C10 | N1 | C9 | C | 151.4° | 175.3° |
| N1 | C10 | C11 | H14 | 27.2° | 0.2° |
| C18 | C17 | C16 | C15 | 0.4° | 0.1° |
| C18 | C17 | C16 | H6 | 180.0° | 179.9° |
| C18 | C17 | C16 | H11 | 179.5° | 180.0° |
| N1 | C9 | O2 | C | 177.0° | 179.9° |
| N1 | C9 | C | O | 12.4° | 35.0° |
| N1 | C9 | C | C8 | 136.3° | 154.9° |
| N1 | C9 | C | C1 | 106.4° | 85.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | H6 | 179.6° | 180.0° |
| C16 | C15 | C14 | H12 | 179.5° | 180.0° |
| O2 | C9 | C | O | 164.7° | 144.9° |
| O2 | C9 | C | C8 | 40.7° | 25.0° |
| O2 | C9 | C | C1 | 76.5° | 95.1° |
| O2 | C9 | N1 | H1 | 148.5° | 175.5° |
| C17 | C16 | C15 | H5 | 179.8° | 179.9° |
| C9 | C | C8 | C7 | 92.0° | 93.9° |
| C9 | C | O | C8 | 122.0° | 120.0° |
| C9 | C | O | C1 | 118.5° | 119.9° |
| C9 | C | C8 | C1 | 116.1° | 120.0° |
| C9 | C | C8 | C3 | 75.7° | 86.1° |
| C9 | C | C1 | C2 | 63.5° | 71.7° |
| C | C9 | N1 | H1 | 28.6° | 4.4° |
| C9 | C | C1 | H8 | 56.6° | 48.7° |
| C9 | C | C1 | H9 | 176.3° | 168.5° |
| C9 | C | O | H10 | 180.0° | 60.0° |
| CL | C6 | C7 | C5 | 178.7° | 179.8° |
| CL | C6 | C7 | C8 | 175.9° | 180.0° |
| CL | C6 | C5 | C4 | 179.1° | 179.9° |
| CL | C6 | C5 | H3 | 0.9° | 0.1° |
| CL | C6 | C7 | H4 | 4.1° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C | 163.2° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.1° |
| C6 | C7 | C8 | C3 | 4.3° | 0.1° |
| C7 | C6 | C5 | H3 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 2.8° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 2.0° | 0.0° |
| C6 | C5 | C4 | H2 | 178.0° | 179.7° |
| C5 | C6 | C7 | H4 | 177.2° | 179.9° |
| C7 | C8 | C | O | 33.2° | 26.1° |
| C7 | C8 | C | C3 | 167.7° | 180.0° |
| C7 | C8 | C | C1 | 151.9° | 146.1° |
| C7 | C8 | C3 | C4 | 2.8° | 0.0° |
| C7 | C8 | C3 | N | 179.2° | 179.7° |
| O | C | C8 | C1 | 118.7° | 120.0° |
| O | C | C8 | C3 | 159.1° | 154.0° |
| O | C | C1 | C2 | 173.9° | 168.4° |
| O | C | C1 | H8 | 65.9° | 71.3° |
| O | C | C1 | H9 | 53.8° | 48.5° |
| C | C8 | C3 | C4 | 165.3° | 179.9° |
| C | C8 | C3 | N | 11.1° | 0.3° |
| C8 | C | C1 | C2 | 53.0° | 48.4° |
| C | C8 | C7 | H4 | 16.9° | 0.0° |
| C8 | C | C1 | H8 | 173.1° | 168.8° |
| C8 | C | C1 | H9 | 67.2° | 71.5° |
| C8 | C | O | H10 | 58.0° | 180.0° |
| C1 | C | C8 | C3 | 40.4° | 34.0° |
| C | C1 | C2 | H8 | 120.2° | 120.3° |
| C | C1 | C2 | H9 | 120.2° | 120.0° |
| C | C1 | C2 | N | 39.2° | 35.0° |
| C | C1 | C2 | O1 | 136.2° | 145.0° |
| C | C1 | H8 | H9 | 119.4° | 119.8° |
| C1 | C | O | H10 | 61.5° | 60.0° |
| C5 | C4 | C3 | C8 | 0.4° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | N | 176.0° | 179.7° |
| C8 | C3 | C4 | N | 176.4° | 179.7° |
| C8 | C3 | N | C2 | 6.5° | 18.2° |
| C8 | C3 | C4 | H2 | 179.6° | 179.8° |
| C3 | C8 | C7 | H4 | 175.7° | 180.0° |
| C8 | C3 | N | H7 | 173.5° | 161.7° |
| C4 | C3 | N | C2 | 177.1° | 161.5° |
| C3 | C4 | C5 | H3 | 178.0° | 179.9° |
| C4 | C3 | N | H7 | 2.9° | 18.5° |
| C3 | N | C2 | C1 | 8.8° | 0.8° |
| C3 | N | C2 | H7 | 180.0° | 179.9° |
| C3 | N | C2 | O1 | 166.6° | 179.2° |
| N | C3 | C4 | H2 | 4.0° | 0.0° |
| C1 | C2 | N | O1 | 175.4° | 180.0° |
| C1 | C2 | N | H7 | 171.2° | 179.2° |
| C2 | C1 | H8 | H9 | 119.4° | 119.6° |
| N | C2 | C1 | H8 | 159.4° | 155.3° |
| N | C2 | C1 | H9 | 80.9° | 85.1° |
| O1 | C2 | N | H7 | 13.4° | 0.7° |
| O1 | C2 | C1 | H8 | 16.0° | 24.8° |
| O1 | C2 | C1 | H9 | 103.7° | 94.9° |
| H2 | C4 | C5 | H3 | 2.0° | 0.2° |
| H5 | C15 | C16 | H11 | 0.2° | 0.0° |
| H5 | C15 | C14 | H12 | 0.5° | 0.1° |
| H6 | C17 | C16 | H11 | 0.4° | 0.1° |
