JOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.44Å | Aromatic |
| C1 | C3 | doub | 1.41Å | 1.46Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.44Å | Aromatic |
| C2 | C5 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.51Å | |
| C3 | N7 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | O10 | sing | 1.36Å | 1.38Å | |
| C5 | N7 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C11 | sing | 1.47Å | 1.49Å | |
| C6 | N12 | sing | 1.47Å | 1.48Å | |
| C8 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | CL14 | sing | 1.74Å | 1.70Å | |
| C9 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N12 | sing | 1.35Å | 1.42Å | |
| C11 | O15 | doub | 1.22Å | 1.25Å | |
| N12 | C16 | sing | 1.46Å | 1.43Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| O10 | H6 | sing | 0.97Å | 0.95Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 104.1° | 106.9° |
| C2 | C1 | C4 | 138.0° | 133.4° |
| C1 | C2 | C5 | 107.2° | 108.2° |
| C1 | C2 | C6 | 145.3° | 144.9° |
| C3 | C1 | C4 | 117.9° | 119.6° |
| C1 | C3 | N7 | 111.1° | 107.4° |
| C1 | C3 | C8 | 119.8° | 119.5° |
| C1 | C4 | C9 | 121.5° | 119.7° |
| C1 | C4 | O10 | 124.2° | 120.2° |
| C5 | C2 | C6 | 107.5° | 107.0° |
| C2 | C5 | N7 | 111.6° | 108.6° |
| C2 | C5 | C11 | 110.3° | 108.8° |
| C2 | C6 | N12 | 102.6° | 106.0° |
| C2 | C6 | H1 | 111.2° | 110.2° |
| C2 | C6 | H2 | 111.2° | 110.3° |
| N7 | C3 | C8 | 129.0° | 133.1° |
| C3 | N7 | C5 | 106.0° | 108.9° |
| C3 | N7 | H4 | 127.0° | 125.5° |
| C3 | C8 | C13 | 119.6° | 120.1° |
| C3 | C8 | CL14 | 118.0° | 119.9° |
| C9 | C4 | O10 | 114.4° | 120.1° |
| C4 | C9 | C13 | 118.8° | 120.4° |
| C4 | C9 | H5 | 120.6° | 119.8° |
| C4 | O10 | H6 | 109.5° | 114.0° |
| N7 | C5 | C11 | 138.0° | 142.6° |
| C5 | N7 | H4 | 127.1° | 125.6° |
| C5 | C11 | N12 | 103.6° | 110.4° |
| C5 | C11 | O15 | 131.1° | 124.9° |
| C6 | N12 | C11 | 111.6° | 107.9° |
| C6 | N12 | C16 | 123.3° | 126.1° |
| N12 | C6 | H1 | 111.1° | 110.2° |
| N12 | C6 | H2 | 111.2° | 110.1° |
| C13 | C8 | CL14 | 122.4° | 120.0° |
| C8 | C13 | C9 | 122.4° | 120.7° |
| C8 | C13 | H3 | 118.8° | 119.6° |
| C9 | C13 | H3 | 118.8° | 119.6° |
| C13 | C9 | H5 | 120.6° | 119.8° |
| N12 | C11 | O15 | 125.0° | 124.8° |
| C11 | N12 | C16 | 120.7° | 126.0° |
| N12 | C16 | H7 | 109.5° | 109.5° |
| N12 | C16 | H8 | 109.4° | 109.5° |
| N12 | C16 | H9 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 110.1° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 179.3° | 180.0° |
| C2 | C1 | C3 | N7 | 1.2° | 0.0° |
| C2 | C1 | C3 | C8 | 179.7° | 180.0° |
| C2 | C1 | C4 | C9 | 179.9° | 179.9° |
| C2 | C1 | C4 | O10 | 0.0° | 0.2° |
| C1 | C2 | C5 | N7 | 0.0° | 0.0° |
| C1 | C2 | C5 | C11 | 177.5° | 180.0° |
| C1 | C2 | C6 | N12 | 165.7° | 179.9° |
| C1 | C2 | C6 | H1 | 46.8° | 60.9° |
| C1 | C2 | C6 | H2 | 75.4° | 60.8° |
| C3 | C1 | C2 | C5 | 0.7° | 0.0° |
| C3 | C1 | C2 | C6 | 178.2° | 180.0° |
| C1 | C3 | N7 | C8 | 178.4° | 180.0° |
| C3 | C1 | C4 | C9 | 0.0° | 0.0° |
| C3 | C1 | C4 | O10 | 179.9° | 179.7° |
| C1 | C3 | N7 | C5 | 1.2° | 0.0° |
| C1 | C3 | C8 | C13 | 0.1° | 0.3° |
| C1 | C3 | C8 | CL14 | 179.8° | 179.7° |
| C1 | C3 | N7 | H4 | 178.8° | 180.0° |
| C4 | C1 | C2 | C5 | 179.3° | 179.9° |
| C4 | C1 | C2 | C6 | 1.9° | 0.1° |
| C4 | C1 | C3 | N7 | 178.8° | 180.0° |
| C4 | C1 | C3 | C8 | 0.2° | 0.0° |
| C1 | C4 | C9 | O10 | 179.9° | 179.8° |
| C1 | C4 | C9 | C13 | 0.4° | 0.2° |
| C1 | C4 | C9 | H5 | 179.6° | 179.7° |
| C1 | C4 | O10 | H6 | 180.0° | 89.7° |
| C2 | C5 | N7 | C3 | 0.8° | 0.0° |
| C2 | C5 | N7 | C11 | 176.5° | 179.9° |
| C5 | C2 | C6 | N12 | 13.1° | 0.0° |
| C2 | C5 | C11 | N12 | 10.9° | 0.0° |
| C2 | C5 | C11 | O15 | 174.7° | 180.0° |
| C5 | C2 | C6 | H1 | 132.0° | 119.1° |
| C5 | C2 | C6 | H2 | 105.8° | 119.2° |
| C2 | C5 | N7 | H4 | 179.2° | 180.0° |
| C6 | C2 | C5 | N7 | 179.3° | 180.0° |
| C6 | C2 | C5 | C11 | 1.8° | 0.0° |
| C2 | C6 | N12 | H1 | 118.9° | 119.1° |
| C2 | C6 | N12 | H2 | 118.9° | 119.3° |
| C2 | C6 | N12 | C11 | 21.1° | 0.0° |
| C2 | C6 | N12 | C16 | 177.4° | 180.0° |
| C2 | C6 | H1 | H2 | 123.2° | 121.8° |
| C3 | N7 | C5 | H4 | 180.0° | 180.0° |
| C3 | N7 | C5 | C11 | 175.8° | 180.0° |
| N7 | C3 | C8 | C13 | 178.4° | 179.7° |
| N7 | C3 | C8 | CL14 | 1.5° | 0.3° |
| C8 | C3 | N7 | C5 | 179.6° | 180.0° |
| C3 | C8 | C13 | CL14 | 179.9° | 179.5° |
| C3 | C8 | C13 | C9 | 0.3° | 0.5° |
| C3 | C8 | C13 | H3 | 179.7° | 179.5° |
| C8 | C3 | N7 | H4 | 0.4° | 0.0° |
| C4 | C9 | C13 | C8 | 0.5° | 0.5° |
| C4 | C9 | C13 | H5 | 180.0° | 180.0° |
| C4 | C9 | C13 | H3 | 179.5° | 179.5° |
| C9 | C4 | O10 | H6 | 0.1° | 90.1° |
| O10 | C4 | C9 | C13 | 179.6° | 180.0° |
| O10 | C4 | C9 | H5 | 0.5° | 0.0° |
| N7 | C5 | C11 | N12 | 165.7° | 179.9° |
| N7 | C5 | C11 | O15 | 8.7° | 0.1° |
| C5 | C11 | N12 | C6 | 20.0° | 0.0° |
| C5 | C11 | N12 | O15 | 174.9° | 179.9° |
| C5 | C11 | N12 | C16 | 177.0° | 180.0° |
| C11 | C5 | N7 | H4 | 4.2° | 0.0° |
| C6 | N12 | C11 | C16 | 157.0° | 180.0° |
| C6 | N12 | C11 | O15 | 165.1° | 180.0° |
| N12 | C6 | H1 | H2 | 123.2° | 121.6° |
| C6 | N12 | C16 | H7 | 180.0° | 90.0° |
| C6 | N12 | C16 | H8 | 60.0° | 150.0° |
| C6 | N12 | C16 | H9 | 60.0° | 30.0° |
| C8 | C13 | C9 | H3 | 180.0° | 180.0° |
| C8 | C13 | C9 | H5 | 179.5° | 179.4° |
| CL14 | C8 | C13 | C9 | 179.9° | 180.0° |
| CL14 | C8 | C13 | H3 | 0.1° | 0.0° |
| C11 | N12 | C6 | H1 | 140.0° | 119.1° |
| C11 | N12 | C6 | H2 | 97.8° | 119.3° |
| C11 | N12 | C16 | H7 | 25.7° | 90.0° |
| C11 | N12 | C16 | H8 | 145.7° | 30.0° |
| C11 | N12 | C16 | H9 | 94.3° | 150.0° |
| O15 | C11 | N12 | C16 | 8.1° | 0.0° |
| C16 | N12 | C6 | H1 | 63.7° | 60.8° |
| C16 | N12 | C6 | H2 | 58.5° | 60.8° |
| N12 | C16 | H7 | H8 | 120.0° | 120.0° |
| N12 | C16 | H7 | H9 | 120.0° | 120.0° |
| N12 | C16 | H8 | H9 | 120.0° | 120.0° |
| H3 | C13 | C9 | H5 | 0.5° | 0.6° |
| H7 | C16 | H8 | H9 | 120.0° | 120.0° |
