PSN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.51Å | |
| C5 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C5 | O8 | sing | 1.36Å | 1.44Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O25 | doub | 1.21Å | 1.35Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| O8 | P9 | sing | 1.61Å | 1.60Å | |
| P9 | O10 | sing | 1.61Å | 1.53Å | |
| P9 | O11 | doub | 1.61Å | 1.56Å | |
| P9 | O32 | sing | 1.48Å | 1.54Å | |
| O10 | C12 | sing | 1.43Å | 1.48Å | |
| C12 | C13 | sing | 1.51Å | 1.58Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C16 | doub | 1.38Å | 1.46Å | Aromatic |
| C13 | C20 | sing | 1.38Å | 1.46Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.46Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| O32 | H32 | sing | 1.43Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.5° |
| C2 | C1 | H1 | 119.7° | 119.7° |
| C1 | C2 | C3 | 119.5° | 120.3° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C6 | C1 | H1 | 120.2° | 119.8° |
| C1 | C6 | C5 | 118.8° | 120.1° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C3 | C2 | H2 | 120.4° | 119.8° |
| C2 | C3 | C4 | 122.5° | 119.9° |
| C2 | C3 | H3 | 118.6° | 120.1° |
| C4 | C3 | H3 | 118.9° | 120.1° |
| C3 | C4 | C5 | 117.0° | 119.6° |
| C3 | C4 | C7 | 119.4° | 120.2° |
| C5 | C4 | C7 | 123.7° | 120.2° |
| C4 | C5 | C6 | 122.1° | 119.7° |
| C4 | C5 | O8 | 115.6° | 120.2° |
| C4 | C7 | O25 | 127.1° | 120.0° |
| C4 | C7 | H7 | 122.8° | 120.0° |
| C6 | C5 | O8 | 122.3° | 120.1° |
| C5 | C6 | H6 | 121.3° | 120.0° |
| C5 | O8 | P9 | 120.5° | 106.9° |
| O25 | C7 | H7 | 110.1° | 120.0° |
| O8 | P9 | O10 | 115.1° | 109.5° |
| O8 | P9 | O11 | 104.3° | 109.5° |
| O8 | P9 | O32 | 113.7° | 109.5° |
| O10 | P9 | O11 | 101.6° | 109.5° |
| O10 | P9 | O32 | 112.2° | 109.4° |
| P9 | O10 | C12 | 126.9° | 106.8° |
| O11 | P9 | O32 | 108.6° | 109.4° |
| P9 | O32 | H32 | 113.7° | 20.9° |
| O10 | C12 | C13 | 116.3° | 109.5° |
| O10 | C12 | H121 | 109.8° | 109.5° |
| O10 | C12 | H122 | 109.8° | 109.5° |
| C13 | C12 | H121 | 109.8° | 109.5° |
| C13 | C12 | H122 | 109.8° | 109.4° |
| C12 | C13 | C16 | 117.4° | 119.9° |
| C12 | C13 | C20 | 121.0° | 120.0° |
| H121 | C12 | H122 | 100.4° | 109.5° |
| C16 | C13 | C20 | 121.6° | 120.0° |
| C13 | C16 | C17 | 117.6° | 120.0° |
| C13 | C16 | H16 | 122.1° | 120.1° |
| C13 | C20 | C19 | 119.8° | 120.0° |
| C13 | C20 | H20 | 121.3° | 120.0° |
| C17 | C16 | H16 | 120.3° | 120.0° |
| C16 | C17 | C18 | 120.6° | 120.0° |
| C16 | C17 | H17 | 118.6° | 120.0° |
| C18 | C17 | H17 | 120.8° | 120.0° |
| C17 | C18 | C19 | 121.1° | 120.0° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C19 | C18 | H18 | 118.8° | 120.0° |
| C18 | C19 | C20 | 118.8° | 120.0° |
| C18 | C19 | H19 | 121.2° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | H20 | 118.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.3° |
| C1 | C2 | C3 | H3 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 4.5° | 0.0° |
| C2 | C1 | C6 | H6 | 175.5° | 180.0° |
| C6 | C1 | C2 | C3 | 2.4° | 0.0° |
| C6 | C1 | C2 | H2 | 177.6° | 180.0° |
| C1 | C6 | C5 | C4 | 3.2° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | O8 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 177.6° | 179.9° |
| H1 | C1 | C2 | H2 | 2.4° | 0.1° |
| H1 | C1 | C6 | C5 | 175.6° | 179.9° |
| H1 | C1 | C6 | H6 | 4.4° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 2.5° | 0.5° |
| C2 | C3 | C4 | C7 | 177.9° | 180.0° |
| H2 | C2 | C3 | C4 | 178.8° | 179.7° |
| H2 | C2 | C3 | H3 | 1.2° | 0.1° |
| C3 | C4 | C5 | C7 | 179.6° | 179.5° |
| C3 | C4 | C5 | C6 | 0.3° | 0.5° |
| C3 | C4 | C5 | O8 | 176.8° | 179.7° |
| C3 | C4 | C7 | O25 | 103.1° | 0.0° |
| C3 | C4 | C7 | H7 | 76.9° | 180.0° |
| H3 | C3 | C4 | C5 | 177.5° | 179.8° |
| H3 | C3 | C4 | C7 | 2.1° | 0.3° |
| C4 | C5 | C6 | O8 | 176.9° | 179.8° |
| C4 | C5 | C6 | H6 | 176.8° | 179.8° |
| C5 | C4 | C7 | O25 | 77.3° | 179.5° |
| C5 | C4 | C7 | H7 | 102.7° | 0.5° |
| C4 | C5 | O8 | P9 | 93.5° | 105.2° |
| C7 | C4 | C5 | C6 | 179.9° | 180.0° |
| C7 | C4 | C5 | O8 | 2.8° | 0.2° |
| C4 | C7 | O25 | H7 | 180.0° | 179.9° |
| C6 | C5 | O8 | P9 | 89.4° | 75.0° |
| O8 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | O8 | P9 | O10 | 80.2° | 175.0° |
| C5 | O8 | P9 | O11 | 169.4° | 65.0° |
| C5 | O8 | P9 | O32 | 51.2° | 55.0° |
| O8 | P9 | O10 | O11 | 112.0° | 120.0° |
| O8 | P9 | O10 | O32 | 132.1° | 120.0° |
| O8 | P9 | O11 | O32 | 121.6° | 120.0° |
| O8 | P9 | O10 | C12 | 37.2° | 175.0° |
| O8 | P9 | O32 | H32 | 180.0° | 83.3° |
| O10 | P9 | O11 | O32 | 118.5° | 120.0° |
| P9 | O10 | C12 | C13 | 68.5° | 180.0° |
| P9 | O10 | C12 | H121 | 56.8° | 60.0° |
| P9 | O10 | C12 | H122 | 166.2° | 60.1° |
| O10 | P9 | O32 | H32 | 47.3° | 36.7° |
| O11 | P9 | O10 | C12 | 149.3° | 64.9° |
| O11 | P9 | O32 | H32 | 64.3° | 156.7° |
| O32 | P9 | O10 | C12 | 94.8° | 55.0° |
| O10 | C12 | C13 | H121 | 125.3° | 120.1° |
| O10 | C12 | C13 | H122 | 125.3° | 120.0° |
| O10 | C12 | H121 | H122 | 115.5° | 120.0° |
| O10 | C12 | C13 | C16 | 173.4° | 90.0° |
| O10 | C12 | C13 | C20 | 8.2° | 90.2° |
| C13 | C12 | H121 | H122 | 115.5° | 119.9° |
| C12 | C13 | C16 | C20 | 178.4° | 179.8° |
| C12 | C13 | C16 | C17 | 175.6° | 180.0° |
| C12 | C13 | C16 | H16 | 4.4° | 0.0° |
| C12 | C13 | C20 | C19 | 177.0° | 179.8° |
| C12 | C13 | C20 | H20 | 3.0° | 0.2° |
| H121 | C12 | C13 | C16 | 61.3° | 30.1° |
| H121 | C12 | C13 | C20 | 117.1° | 149.7° |
| H122 | C12 | C13 | C16 | 48.1° | 150.0° |
| H122 | C12 | C13 | C20 | 133.5° | 29.8° |
| C13 | C16 | C17 | H16 | 180.0° | 180.0° |
| C13 | C16 | C17 | C18 | 0.6° | 0.0° |
| C13 | C16 | C17 | H17 | 179.4° | 180.0° |
| C16 | C13 | C20 | C19 | 4.6° | 0.4° |
| C16 | C13 | C20 | H20 | 175.3° | 180.0° |
| C20 | C13 | C16 | C17 | 6.0° | 0.2° |
| C20 | C13 | C16 | H16 | 174.0° | 179.8° |
| C13 | C20 | C19 | C18 | 2.3° | 0.4° |
| C13 | C20 | C19 | H20 | 180.0° | 179.6° |
| C13 | C20 | C19 | H19 | 177.7° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 6.3° | 0.0° |
| C16 | C17 | C18 | H18 | 173.7° | 179.9° |
| H16 | C16 | C17 | C18 | 179.4° | 180.0° |
| H16 | C16 | C17 | H17 | 0.6° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 7.7° | 0.2° |
| C17 | C18 | C19 | H19 | 172.3° | 179.9° |
| H17 | C17 | C18 | C19 | 173.7° | 180.0° |
| H17 | C17 | C18 | H18 | 6.4° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | H20 | 177.7° | 180.0° |
| H18 | C18 | C19 | C20 | 172.3° | 179.9° |
| H18 | C18 | C19 | H19 | 7.7° | 0.0° |
| H19 | C19 | C20 | H20 | 2.2° | 0.1° |
