JPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C7 | sing | 1.74Å | 1.74Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| CL2 | C9 | sing | 1.74Å | 1.73Å | |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| N1 | C1 | sing | 1.34Å | 1.36Å | |
| N1 | C2 | sing | 1.34Å | 1.37Å | |
| C1 | C4 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.48Å | 1.50Å | |
| C6 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| O2 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| N2 | C5 | sing | 1.35Å | 1.33Å | |
| N2 | C4 | sing | 1.46Å | 1.42Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | O3 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | sing | 1.54Å | 1.54Å | |
| C11 | CL3 | sing | 1.74Å | 1.75Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C7 | C8 | 117.2° | 120.0° |
| CL1 | C7 | C6 | 121.3° | 120.1° |
| C7 | C8 | C9 | 118.1° | 120.1° |
| C8 | C7 | C6 | 121.4° | 119.9° |
| C7 | C8 | H2 | 121.0° | 119.9° |
| C8 | C9 | CL2 | 118.5° | 119.8° |
| C8 | C9 | C10 | 122.3° | 120.3° |
| C9 | C8 | H2 | 121.0° | 119.9° |
| CL2 | C9 | C10 | 119.1° | 119.9° |
| C7 | C6 | C5 | 121.7° | 120.2° |
| C7 | C6 | C11 | 118.7° | 119.7° |
| C9 | C10 | C11 | 118.8° | 120.2° |
| C9 | C10 | H3 | 120.6° | 119.9° |
| O1 | C1 | N1 | 126.3° | 125.4° |
| O1 | C1 | C4 | 125.9° | 125.5° |
| C1 | N1 | C2 | 114.0° | 114.5° |
| N1 | C1 | C4 | 107.6° | 109.2° |
| C1 | N1 | H4 | 123.0° | 122.8° |
| N1 | C2 | O2 | 123.6° | 125.4° |
| N1 | C2 | C3 | 108.4° | 109.2° |
| C2 | N1 | H4 | 123.0° | 122.8° |
| C1 | C4 | N2 | 107.3° | 110.7° |
| C1 | C4 | C3 | 104.8° | 103.6° |
| C1 | C4 | H1 | 110.6° | 110.6° |
| C5 | C6 | C11 | 119.5° | 120.2° |
| C6 | C5 | N2 | 117.2° | 120.0° |
| C6 | C5 | O3 | 121.3° | 120.1° |
| C6 | C11 | C10 | 120.6° | 119.9° |
| C6 | C11 | CL3 | 120.6° | 120.0° |
| O2 | C2 | C3 | 127.8° | 125.4° |
| C2 | C3 | C4 | 103.6° | 103.5° |
| C2 | C3 | H6 | 110.9° | 110.6° |
| C2 | C3 | H7 | 110.9° | 110.8° |
| C5 | N2 | C4 | 122.9° | 120.0° |
| N2 | C5 | O3 | 121.5° | 119.9° |
| C5 | N2 | H5 | 118.6° | 119.9° |
| N2 | C4 | C3 | 111.8° | 110.6° |
| N2 | C4 | H1 | 111.8° | 110.5° |
| C4 | N2 | H5 | 118.6° | 120.0° |
| C10 | C11 | CL3 | 118.8° | 120.1° |
| C11 | C10 | H3 | 120.6° | 119.9° |
| C3 | C4 | H1 | 110.2° | 110.6° |
| C4 | C3 | H6 | 110.9° | 110.6° |
| C4 | C3 | H7 | 110.9° | 110.6° |
| H6 | C3 | H7 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C7 | C8 | C6 | 178.7° | 179.9° |
| CL1 | C7 | C8 | C9 | 179.9° | 180.0° |
| CL1 | C7 | C6 | C5 | 3.8° | 0.1° |
| CL1 | C7 | C6 | C11 | 179.4° | 179.7° |
| CL1 | C7 | C8 | H2 | 0.1° | 0.1° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | CL2 | 179.2° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.2° |
| C8 | C7 | C6 | C5 | 177.6° | 180.0° |
| C8 | C7 | C6 | C11 | 2.0° | 0.2° |
| C8 | C9 | CL2 | C10 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 1.2° | 0.1° |
| C8 | C9 | C10 | C11 | 1.2° | 0.2° |
| C8 | C9 | C10 | H3 | 178.8° | 180.0° |
| CL2 | C9 | C10 | C11 | 178.7° | 179.9° |
| CL2 | C9 | C8 | H2 | 0.8° | 0.1° |
| CL2 | C9 | C10 | H3 | 1.2° | 0.2° |
| C7 | C6 | C5 | C11 | 175.5° | 179.8° |
| C7 | C6 | C5 | N2 | 72.3° | 89.8° |
| C7 | C6 | C11 | C10 | 2.4° | 0.2° |
| C7 | C6 | C5 | O3 | 109.5° | 90.2° |
| C7 | C6 | C11 | CL3 | 180.0° | 179.8° |
| C6 | C7 | C8 | H2 | 178.8° | 180.0° |
| C9 | C10 | C11 | C6 | 2.0° | 0.0° |
| C9 | C10 | C11 | H3 | 180.0° | 179.8° |
| C9 | C10 | C11 | CL3 | 179.7° | 180.0° |
| C10 | C9 | C8 | H2 | 179.2° | 179.8° |
| O1 | C1 | N1 | C4 | 176.6° | 180.0° |
| O1 | C1 | N1 | C2 | 169.7° | 180.0° |
| O1 | C1 | C4 | N2 | 46.0° | 61.4° |
| O1 | C1 | C4 | C3 | 165.0° | 180.0° |
| O1 | C1 | C4 | H1 | 76.2° | 61.4° |
| O1 | C1 | N1 | H4 | 10.3° | 0.0° |
| C1 | N1 | C2 | H4 | 180.0° | 180.0° |
| C1 | N1 | C2 | O2 | 175.9° | 180.0° |
| C1 | N1 | C2 | C3 | 1.0° | 0.0° |
| N1 | C1 | C4 | N2 | 130.6° | 118.6° |
| N1 | C1 | C4 | C3 | 11.6° | 0.0° |
| N1 | C1 | C4 | H1 | 107.2° | 118.6° |
| C2 | N1 | C1 | C4 | 6.9° | 0.0° |
| N1 | C2 | O2 | C3 | 176.3° | 179.9° |
| N1 | C2 | C3 | C4 | 8.2° | 0.0° |
| N1 | C2 | C3 | H6 | 110.9° | 118.5° |
| N1 | C2 | C3 | H7 | 127.3° | 118.5° |
| C1 | C4 | C3 | C2 | 11.7° | 0.0° |
| C1 | C4 | N2 | C5 | 97.4° | 90.7° |
| C1 | C4 | N2 | C3 | 114.4° | 114.2° |
| C1 | C4 | N2 | H1 | 121.5° | 122.9° |
| C1 | C4 | C3 | H1 | 119.1° | 118.5° |
| C4 | C1 | N1 | H4 | 173.1° | 180.0° |
| C1 | C4 | N2 | H5 | 82.6° | 89.3° |
| C1 | C4 | C3 | H6 | 107.4° | 118.5° |
| C1 | C4 | C3 | H7 | 130.8° | 118.7° |
| C6 | C5 | N2 | O3 | 178.2° | 180.0° |
| C6 | C5 | N2 | C4 | 176.7° | 180.0° |
| C5 | C6 | C11 | C10 | 178.1° | 180.0° |
| C5 | C6 | C11 | CL3 | 4.3° | 0.0° |
| C6 | C5 | N2 | H5 | 3.3° | 0.0° |
| C11 | C6 | C5 | N2 | 112.2° | 90.1° |
| C6 | C11 | C10 | CL3 | 177.6° | 180.0° |
| C11 | C6 | C5 | O3 | 66.0° | 90.0° |
| C6 | C11 | C10 | H3 | 178.0° | 179.8° |
| O2 | C2 | C3 | C4 | 168.6° | 180.0° |
| O2 | C2 | N1 | H4 | 4.1° | 0.1° |
| O2 | C2 | C3 | H6 | 72.4° | 61.6° |
| O2 | C2 | C3 | H7 | 49.5° | 61.4° |
| C2 | C3 | C4 | N2 | 127.6° | 118.7° |
| C2 | C3 | C4 | H6 | 119.0° | 118.5° |
| C2 | C3 | C4 | H7 | 119.1° | 118.7° |
| C2 | C3 | C4 | H1 | 107.4° | 118.5° |
| C3 | C2 | N1 | H4 | 178.9° | 180.0° |
| C2 | C3 | H6 | H7 | 122.7° | 123.1° |
| C5 | N2 | C4 | H5 | 180.0° | 180.0° |
| C5 | N2 | C4 | C3 | 148.2° | 155.0° |
| C5 | N2 | C4 | H1 | 24.1° | 32.2° |
| C4 | N2 | C5 | O3 | 5.1° | 0.0° |
| N2 | C4 | C3 | H1 | 125.0° | 122.8° |
| N2 | C4 | C3 | H6 | 8.5° | 122.8° |
| N2 | C4 | C3 | H7 | 113.4° | 0.0° |
| O3 | C5 | N2 | H5 | 174.9° | 180.0° |
| C3 | C4 | N2 | H5 | 31.8° | 25.0° |
| C4 | C3 | H6 | H7 | 122.7° | 122.8° |
| CL3 | C11 | C10 | H3 | 0.3° | 0.2° |
| H1 | C4 | N2 | H5 | 155.9° | 147.8° |
| H1 | C4 | C3 | H6 | 133.6° | 0.0° |
| H1 | C4 | C3 | H7 | 11.7° | 122.8° |
