IPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| O17 | C13 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.51Å | |
| C10 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.42Å | 1.48Å | |
| C7 | O16 | doub | 1.22Å | 1.23Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| O17 | H10 | sing | 0.97Å | 0.95Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.3° | 120.2° |
| C4 | C3 | C2 | 120.3° | 119.8° |
| C4 | C3 | H1 | 119.9° | 120.1° |
| C3 | C4 | H2 | 120.4° | 119.9° |
| C4 | C5 | C6 | 120.8° | 120.3° |
| C5 | C4 | H2 | 120.4° | 119.9° |
| C4 | C5 | H3 | 119.6° | 119.9° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C12 | C11 | C10 | 120.6° | 119.9° |
| C11 | C12 | H11 | 119.9° | 119.9° |
| C12 | C11 | H12 | 119.7° | 120.1° |
| C12 | C13 | O17 | 121.7° | 119.9° |
| C12 | C13 | C14 | 120.0° | 120.3° |
| C13 | C12 | H11 | 119.9° | 120.0° |
| C11 | C10 | C9 | 119.3° | 120.1° |
| C11 | C10 | C15 | 117.8° | 119.8° |
| C10 | C11 | H12 | 119.7° | 120.1° |
| O17 | C13 | C14 | 118.2° | 119.9° |
| C13 | O17 | H10 | 109.5° | 114.0° |
| C3 | C2 | C7 | 120.4° | 120.1° |
| C3 | C2 | C1 | 120.4° | 119.7° |
| C2 | C3 | H1 | 119.8° | 120.1° |
| C5 | C6 | C1 | 119.9° | 120.2° |
| C6 | C5 | H3 | 119.6° | 119.8° |
| C5 | C6 | H4 | 120.0° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | H9 | 120.0° | 120.0° |
| C9 | C10 | C15 | 122.9° | 120.1° |
| C10 | C9 | C8 | 120.8° | 120.0° |
| C10 | C9 | H7 | 119.6° | 120.0° |
| C10 | C15 | C14 | 121.3° | 119.9° |
| C10 | C15 | H8 | 119.3° | 120.1° |
| C9 | C8 | C7 | 129.6° | 120.0° |
| C9 | C8 | H6 | 115.2° | 120.0° |
| C8 | C9 | H7 | 119.6° | 120.0° |
| C14 | C15 | H8 | 119.3° | 120.1° |
| C15 | C14 | H9 | 119.9° | 120.0° |
| C7 | C2 | C1 | 118.9° | 120.2° |
| C2 | C7 | C8 | 126.4° | 120.0° |
| C2 | C7 | O16 | 116.6° | 120.0° |
| C2 | C1 | C6 | 119.2° | 119.9° |
| C2 | C1 | H5 | 120.4° | 120.1° |
| C1 | C6 | H4 | 120.0° | 119.9° |
| C6 | C1 | H5 | 120.4° | 120.0° |
| C8 | C7 | O16 | 117.0° | 120.0° |
| C7 | C8 | H6 | 115.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | C7 | 177.7° | 180.0° |
| C4 | C3 | C2 | C1 | 4.3° | 0.3° |
| C3 | C4 | C5 | H3 | 179.1° | 179.9° |
| C5 | C4 | C3 | C2 | 1.9° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.5° | 0.2° |
| C5 | C4 | C3 | H1 | 178.1° | 180.0° |
| C4 | C5 | C6 | H4 | 178.5° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.5° |
| C12 | C11 | C10 | H12 | 180.0° | 179.5° |
| C11 | C12 | C13 | O17 | 179.7° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C12 | C11 | C10 | C9 | 179.1° | 179.7° |
| C12 | C11 | C10 | C15 | 1.2° | 0.5° |
| C13 | C12 | C11 | C10 | 0.7° | 0.5° |
| C12 | C13 | O17 | C14 | 179.8° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H9 | 179.9° | 180.0° |
| C12 | C13 | O17 | H10 | 180.0° | 89.9° |
| C13 | C12 | C11 | H12 | 179.3° | 180.0° |
| C11 | C10 | C9 | C15 | 179.6° | 179.8° |
| C11 | C10 | C9 | C8 | 173.1° | 0.2° |
| C11 | C10 | C15 | C14 | 1.2° | 0.2° |
| C11 | C10 | C9 | H7 | 7.0° | 179.7° |
| C11 | C10 | C15 | H8 | 178.8° | 179.8° |
| C10 | C11 | C12 | H11 | 179.3° | 180.0° |
| O17 | C13 | C14 | C15 | 179.8° | 180.0° |
| O17 | C13 | C14 | H9 | 0.2° | 0.1° |
| O17 | C13 | C12 | H11 | 0.2° | 0.2° |
| C3 | C2 | C7 | C1 | 173.5° | 179.6° |
| C3 | C2 | C1 | C6 | 3.7° | 0.6° |
| C3 | C2 | C7 | C8 | 24.3° | 0.6° |
| C3 | C2 | C7 | O16 | 153.2° | 179.7° |
| C2 | C3 | C4 | H2 | 178.1° | 179.9° |
| C3 | C2 | C1 | H5 | 176.3° | 179.7° |
| C5 | C6 | C1 | C2 | 0.8° | 0.6° |
| C5 | C6 | C1 | H4 | 180.0° | 179.8° |
| C6 | C5 | C4 | H2 | 179.0° | 180.0° |
| C5 | C6 | C1 | H5 | 179.1° | 179.8° |
| C13 | C14 | C15 | C10 | 0.6° | 0.1° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | H8 | 179.4° | 179.9° |
| C14 | C13 | O17 | H10 | 0.2° | 90.0° |
| C14 | C13 | C12 | H11 | 179.9° | 179.7° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C9 | C10 | C15 | C14 | 179.2° | 180.0° |
| C10 | C9 | C8 | C7 | 176.6° | 180.0° |
| C10 | C9 | C8 | H6 | 3.4° | 0.1° |
| C9 | C10 | C15 | H8 | 0.8° | 0.0° |
| C9 | C10 | C11 | H12 | 0.9° | 0.2° |
| C15 | C10 | C9 | C8 | 7.3° | 180.0° |
| C10 | C15 | C14 | H8 | 180.0° | 180.0° |
| C15 | C10 | C9 | H7 | 172.7° | 0.1° |
| C10 | C15 | C14 | H9 | 179.4° | 180.0° |
| C15 | C10 | C11 | H12 | 178.8° | 180.0° |
| C9 | C8 | C7 | C2 | 19.1° | 179.7° |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | O16 | 163.4° | 0.0° |
| C7 | C2 | C1 | C6 | 177.3° | 179.7° |
| C2 | C7 | C8 | O16 | 177.5° | 179.7° |
| C7 | C2 | C3 | H1 | 2.3° | 0.1° |
| C7 | C2 | C1 | H5 | 2.7° | 0.1° |
| C2 | C7 | C8 | H6 | 160.9° | 0.3° |
| C2 | C1 | C6 | H5 | 180.0° | 179.7° |
| C1 | C2 | C7 | C8 | 162.2° | 179.8° |
| C1 | C2 | C7 | O16 | 20.3° | 0.1° |
| C1 | C2 | C3 | H1 | 175.7° | 179.7° |
| C2 | C1 | C6 | H4 | 179.1° | 179.6° |
| C1 | C6 | C5 | H3 | 178.5° | 179.8° |
| C7 | C8 | C9 | H7 | 3.5° | 0.1° |
| O16 | C7 | C8 | H6 | 16.6° | 180.0° |
| H1 | C3 | C4 | H2 | 1.9° | 0.1° |
| H2 | C4 | C5 | H3 | 0.9° | 0.0° |
| H3 | C5 | C6 | H4 | 1.5° | 0.0° |
| H4 | C6 | C1 | H5 | 0.9° | 0.0° |
| H6 | C8 | C9 | H7 | 176.5° | 180.0° |
| H8 | C15 | C14 | H9 | 0.6° | 0.0° |
| H11 | C12 | C11 | H12 | 0.7° | 0.5° |
