P9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | sing | 1.34Å | 1.22Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.37Å | 1.46Å | |
| C3 | N2 | sing | 1.37Å | 1.42Å | |
| C3 | C4 | sing | 1.41Å | 1.38Å | |
| N2 | C15 | sing | 1.33Å | 1.39Å | Aromatic |
| N2 | C11 | doub | 1.34Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C5 | sing | 1.47Å | 1.39Å | |
| C5 | C4 | doub | 1.37Å | 1.39Å | |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| O | H | sing | 0.97Å | 0.95Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | C1 | 120.5° | 120.1° |
| O | C2 | C3 | 123.2° | 119.9° |
| C2 | O | H | 109.5° | 116.9° |
| C1 | C2 | C3 | 116.4° | 120.0° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| C2 | C3 | N2 | 122.4° | 125.4° |
| C2 | C3 | C4 | 130.6° | 125.4° |
| N2 | C3 | C4 | 107.0° | 109.2° |
| C3 | N2 | C15 | 131.5° | 130.3° |
| C3 | N2 | C11 | 107.0° | 109.0° |
| C3 | C4 | C5 | 109.7° | 107.4° |
| C3 | C4 | H4 | 125.2° | 126.3° |
| C15 | N2 | C11 | 121.5° | 120.7° |
| N2 | C15 | C14 | 119.0° | 121.2° |
| N2 | C15 | H15 | 120.5° | 119.4° |
| N2 | C11 | C12 | 118.6° | 120.7° |
| N2 | C11 | C5 | 109.0° | 107.9° |
| C15 | C14 | C13 | 119.7° | 119.7° |
| C14 | C15 | H15 | 120.5° | 119.4° |
| C15 | C14 | H14 | 120.1° | 120.2° |
| C14 | C13 | C12 | 122.0° | 118.5° |
| C13 | C14 | H14 | 120.1° | 120.1° |
| C14 | C13 | H13 | 119.0° | 120.7° |
| C13 | C12 | C11 | 119.3° | 119.2° |
| C12 | C13 | H13 | 119.0° | 120.7° |
| C13 | C12 | H12 | 120.3° | 120.4° |
| C12 | C11 | C5 | 132.4° | 131.4° |
| C11 | C12 | H12 | 120.4° | 120.4° |
| C11 | C5 | C4 | 107.3° | 106.5° |
| C11 | C5 | C6 | 127.4° | 126.7° |
| C4 | C5 | C6 | 125.3° | 126.8° |
| C5 | C4 | H4 | 125.2° | 126.3° |
| C5 | C6 | N1 | 116.2° | 119.8° |
| C5 | C6 | C7 | 121.3° | 119.8° |
| N1 | C6 | C7 | 122.5° | 120.5° |
| C6 | N1 | C10 | 117.6° | 121.6° |
| C6 | C7 | C8 | 118.4° | 119.1° |
| C6 | C7 | H7 | 120.8° | 120.4° |
| N1 | C10 | C9 | 123.3° | 120.9° |
| N1 | C10 | H10 | 118.3° | 119.5° |
| C10 | C9 | C8 | 118.4° | 119.4° |
| C9 | C10 | H10 | 118.4° | 119.5° |
| C10 | C9 | H9 | 120.8° | 120.3° |
| C9 | C8 | C7 | 119.7° | 118.6° |
| C8 | C9 | H9 | 120.8° | 120.3° |
| C9 | C8 | H8 | 120.2° | 120.7° |
| C8 | C7 | H7 | 120.8° | 120.5° |
| C7 | C8 | H8 | 120.1° | 120.8° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C1 | C3 | 179.9° | 180.0° |
| O | C2 | C3 | N2 | 10.8° | 0.0° |
| O | C2 | C3 | C4 | 169.5° | 179.7° |
| O | C2 | C1 | H11C | 180.0° | 90.0° |
| O | C2 | C1 | H12C | 60.0° | 149.9° |
| O | C2 | C1 | H13C | 60.0° | 30.0° |
| C1 | C2 | C3 | N2 | 169.3° | 180.0° |
| C1 | C2 | C3 | C4 | 10.4° | 0.3° |
| C1 | C2 | O | H | 180.0° | 0.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C2 | C3 | N2 | C4 | 179.7° | 179.7° |
| C2 | C3 | N2 | C15 | 0.3° | 0.1° |
| C2 | C3 | N2 | C11 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 179.4° | 179.9° |
| C3 | C2 | O | H | 0.1° | 180.0° |
| C3 | C2 | C1 | H11C | 0.1° | 90.0° |
| C3 | C2 | C1 | H12C | 119.9° | 30.1° |
| C3 | C2 | C1 | H13C | 120.1° | 150.0° |
| C2 | C3 | C4 | H4 | 0.6° | 0.0° |
| C3 | N2 | C15 | C11 | 180.0° | 179.9° |
| C3 | N2 | C15 | C14 | 180.0° | 179.9° |
| C3 | N2 | C11 | C12 | 179.9° | 180.0° |
| C3 | N2 | C11 | C5 | 0.1° | 0.0° |
| N2 | C3 | C4 | C5 | 0.3° | 0.4° |
| N2 | C3 | C4 | H4 | 179.7° | 179.7° |
| C3 | N2 | C15 | H15 | 0.0° | 0.1° |
| C4 | C3 | N2 | C15 | 180.0° | 179.8° |
| C4 | C3 | N2 | C11 | 0.1° | 0.2° |
| C3 | C4 | C5 | C11 | 0.4° | 0.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 178.9° | 179.9° |
| N2 | C15 | C14 | H15 | 180.0° | 180.0° |
| N2 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | N2 | C11 | C12 | 0.1° | 0.0° |
| C15 | N2 | C11 | C5 | 179.8° | 180.0° |
| N2 | C15 | C14 | H14 | 179.9° | 180.0° |
| C11 | N2 | C15 | C14 | 0.0° | 0.0° |
| N2 | C11 | C12 | C13 | 0.1° | 0.0° |
| N2 | C11 | C12 | C5 | 179.9° | 180.0° |
| N2 | C11 | C5 | C4 | 0.3° | 0.2° |
| N2 | C11 | C5 | C6 | 178.9° | 180.0° |
| C11 | N2 | C15 | H15 | 180.0° | 180.0° |
| N2 | C11 | C12 | H12 | 179.9° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C5 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C12 | C11 | C5 | C4 | 179.7° | 179.7° |
| C12 | C11 | C5 | C6 | 1.2° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C5 | C4 | C6 | 178.6° | 179.7° |
| C11 | C5 | C6 | N1 | 158.2° | 0.0° |
| C11 | C5 | C6 | C7 | 20.3° | 179.7° |
| C11 | C5 | C4 | H4 | 179.6° | 179.7° |
| C5 | C11 | C12 | H12 | 0.1° | 0.0° |
| C4 | C5 | C6 | N1 | 20.1° | 179.7° |
| C4 | C5 | C6 | C7 | 161.4° | 0.0° |
| C5 | C6 | N1 | C7 | 178.5° | 179.8° |
| C5 | C6 | N1 | C10 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 179.6° | 179.7° |
| C6 | C5 | C4 | H4 | 1.0° | 0.0° |
| C5 | C6 | C7 | H7 | 0.4° | 0.1° |
| C6 | N1 | C10 | C9 | 0.5° | 0.0° |
| N1 | C6 | C7 | C8 | 1.2° | 0.5° |
| N1 | C6 | C7 | H7 | 178.8° | 179.7° |
| C6 | N1 | C10 | H10 | 179.4° | 180.0° |
| C7 | C6 | N1 | C10 | 0.9° | 0.2° |
| C6 | C7 | C8 | C9 | 1.0° | 0.6° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | H8 | 178.9° | 179.8° |
| N1 | C10 | C9 | H10 | 180.0° | 180.0° |
| N1 | C10 | C9 | C8 | 0.4° | 0.0° |
| N1 | C10 | C9 | H9 | 179.6° | 179.9° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.7° | 0.3° |
| C10 | C9 | C8 | H8 | 179.3° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C9 | C8 | C7 | H7 | 179.0° | 179.7° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| C7 | C8 | C9 | H9 | 179.3° | 179.8° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C12 | H12 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 1.0° | 0.0° |
| H10 | C10 | C9 | H9 | 0.5° | 0.1° |
| H9 | C9 | C8 | H8 | 0.7° | 0.1° |
