KJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C3 | sing | 1.54Å | 1.53Å | |
| C8 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | C1 | sing | 1.54Å | 1.56Å | |
| C4 | C1 | sing | 1.54Å | 1.55Å | |
| C1 | C5 | sing | 1.51Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C5 | N2 | doub | 1.29Å | 1.27Å | |
| C5 | N1 | sing | 1.37Å | 1.33Å | |
| C2 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.74Å | |
| C9 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C8 | C4 | 89.6° | 87.1° |
| C8 | C3 | C1 | 89.5° | 87.1° |
| C3 | C8 | H7 | 114.2° | 113.6° |
| C3 | C8 | H8 | 114.2° | 113.6° |
| C8 | C3 | H11 | 114.2° | 113.6° |
| C8 | C3 | H12 | 114.2° | 113.6° |
| C8 | C4 | C1 | 89.4° | 87.0° |
| C8 | C4 | H3 | 114.2° | 113.6° |
| C8 | C4 | H4 | 114.3° | 113.8° |
| C4 | C8 | H7 | 114.2° | 113.6° |
| C4 | C8 | H8 | 114.2° | 113.6° |
| C3 | C1 | C4 | 88.1° | 87.1° |
| C3 | C1 | C5 | 111.7° | 113.6° |
| C3 | C1 | C2 | 117.4° | 113.7° |
| C1 | C3 | H11 | 114.2° | 113.6° |
| C1 | C3 | H12 | 114.2° | 113.6° |
| C4 | C1 | C5 | 122.0° | 113.6° |
| C4 | C1 | C2 | 109.8° | 113.6° |
| C1 | C4 | H3 | 114.2° | 113.6° |
| C1 | C4 | H4 | 114.2° | 113.6° |
| C5 | C1 | C2 | 107.3° | 112.8° |
| C1 | C5 | N2 | 123.2° | 120.0° |
| C1 | C5 | N1 | 116.3° | 120.0° |
| C1 | C2 | C6 | 120.4° | 120.0° |
| C1 | C2 | C7 | 120.5° | 120.0° |
| N2 | C5 | N1 | 120.4° | 120.0° |
| C5 | N2 | H13 | 112.0° | 120.0° |
| C5 | N1 | H1 | 120.0° | 120.1° |
| C5 | N1 | H2 | 120.0° | 120.0° |
| C6 | C2 | C7 | 119.1° | 120.0° |
| C2 | C6 | C9 | 119.5° | 120.0° |
| C2 | C6 | H5 | 120.2° | 120.0° |
| C2 | C7 | C10 | 120.7° | 120.0° |
| C2 | C7 | H6 | 119.6° | 120.0° |
| C6 | C9 | CL1 | 118.8° | 120.1° |
| C6 | C9 | C11 | 121.7° | 119.9° |
| C9 | C6 | H5 | 120.2° | 119.9° |
| C7 | C10 | C11 | 120.2° | 120.1° |
| C10 | C7 | H6 | 119.7° | 120.0° |
| C7 | C10 | H9 | 119.9° | 120.0° |
| CL1 | C9 | C11 | 119.5° | 120.0° |
| C9 | C11 | C10 | 118.7° | 120.0° |
| C9 | C11 | H10 | 120.6° | 120.0° |
| C11 | C10 | H9 | 119.9° | 119.9° |
| C10 | C11 | H10 | 120.7° | 120.0° |
| H1 | N1 | H2 | 120.0° | 119.9° |
| H3 | C4 | H4 | 109.5° | 112.9° |
| H7 | C8 | H8 | 109.5° | 112.8° |
| H11 | C3 | H12 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C8 | C4 | H7 | 116.5° | 114.6° |
| C3 | C8 | C4 | H8 | 116.5° | 114.6° |
| C8 | C3 | C1 | H11 | 116.5° | 114.5° |
| C8 | C3 | C1 | H12 | 116.5° | 114.5° |
| C3 | C8 | C4 | C1 | 13.7° | 25.4° |
| C8 | C3 | C1 | C5 | 137.5° | 140.0° |
| C8 | C3 | C1 | C2 | 97.9° | 89.2° |
| C3 | C8 | C4 | H3 | 102.7° | 89.1° |
| C3 | C8 | C4 | H4 | 130.2° | 140.0° |
| C3 | C8 | H7 | H8 | 129.4° | 131.3° |
| C8 | C3 | H11 | H12 | 129.5° | 131.2° |
| C8 | C4 | C1 | H3 | 116.5° | 114.5° |
| C8 | C4 | C1 | H4 | 116.5° | 114.7° |
| C8 | C4 | C1 | C5 | 128.1° | 140.0° |
| C8 | C4 | C1 | C2 | 105.1° | 89.3° |
| C8 | C4 | H3 | H4 | 129.5° | 131.4° |
| C4 | C8 | H7 | H8 | 129.4° | 131.2° |
| C4 | C8 | C3 | H11 | 130.2° | 140.0° |
| C4 | C8 | C3 | H12 | 102.8° | 89.1° |
| C3 | C1 | C4 | C5 | 114.6° | 114.6° |
| C3 | C1 | C4 | C2 | 118.5° | 114.7° |
| C3 | C1 | C5 | C2 | 130.1° | 131.3° |
| C3 | C1 | C5 | N2 | 131.0° | 103.0° |
| C3 | C1 | C5 | N1 | 48.7° | 77.0° |
| C3 | C1 | C2 | C6 | 22.3° | 151.3° |
| C3 | C1 | C2 | C7 | 156.1° | 28.7° |
| C3 | C1 | C4 | H3 | 103.0° | 89.1° |
| C3 | C1 | C4 | H4 | 130.0° | 140.1° |
| C1 | C3 | C8 | H7 | 130.2° | 89.1° |
| C1 | C3 | C8 | H8 | 102.8° | 140.0° |
| C1 | C3 | H11 | H12 | 129.5° | 131.3° |
| C4 | C1 | C5 | C2 | 127.9° | 131.2° |
| C4 | C1 | C5 | N2 | 29.0° | 5.5° |
| C4 | C1 | C5 | N1 | 150.7° | 174.5° |
| C4 | C1 | C2 | C6 | 120.8° | 53.7° |
| C4 | C1 | C2 | C7 | 57.6° | 126.3° |
| C1 | C4 | H3 | H4 | 129.5° | 131.2° |
| C1 | C4 | C8 | H7 | 130.2° | 89.2° |
| C1 | C4 | C8 | H8 | 102.8° | 140.0° |
| C4 | C1 | C3 | H11 | 130.0° | 140.0° |
| C4 | C1 | C3 | H12 | 102.9° | 89.1° |
| C1 | C5 | N2 | N1 | 179.7° | 180.0° |
| C5 | C1 | C2 | C6 | 104.5° | 77.5° |
| C5 | C1 | C2 | C7 | 77.1° | 102.6° |
| C1 | C5 | N1 | H1 | 179.7° | 175.0° |
| C1 | C5 | N1 | H2 | 0.3° | 5.3° |
| C5 | C1 | C4 | H3 | 11.7° | 25.5° |
| C5 | C1 | C4 | H4 | 115.4° | 105.3° |
| C5 | C1 | C3 | H11 | 106.1° | 105.5° |
| C5 | C1 | C3 | H12 | 21.0° | 25.5° |
| C1 | C5 | N2 | H13 | 179.7° | 180.0° |
| C2 | C1 | C5 | N2 | 99.0° | 125.7° |
| C2 | C1 | C5 | N1 | 81.3° | 54.3° |
| C1 | C2 | C6 | C7 | 178.5° | 180.0° |
| C1 | C2 | C6 | C9 | 177.4° | 180.0° |
| C1 | C2 | C7 | C10 | 178.6° | 179.9° |
| C2 | C1 | C4 | H3 | 138.5° | 156.2° |
| C2 | C1 | C4 | H4 | 11.4° | 25.4° |
| C1 | C2 | C6 | H5 | 2.6° | 0.3° |
| C1 | C2 | C7 | H6 | 1.4° | 0.3° |
| C2 | C1 | C3 | H11 | 18.5° | 25.4° |
| C2 | C1 | C3 | H12 | 145.6° | 156.3° |
| N2 | C5 | N1 | H1 | 0.0° | 5.0° |
| N2 | C5 | N1 | H2 | 180.0° | 174.8° |
| C5 | N1 | H1 | H2 | 180.0° | 179.8° |
| N1 | C5 | N2 | H13 | 0.0° | 0.1° |
| C2 | C6 | C9 | H5 | 180.0° | 179.8° |
| C6 | C2 | C7 | C10 | 0.1° | 0.0° |
| C2 | C6 | C9 | CL1 | 175.8° | 179.7° |
| C2 | C6 | C9 | C11 | 1.7° | 0.2° |
| C6 | C2 | C7 | H6 | 179.8° | 179.7° |
| C7 | C2 | C6 | C9 | 1.1° | 0.0° |
| C2 | C7 | C10 | H6 | 180.0° | 179.7° |
| C2 | C7 | C10 | C11 | 0.8° | 0.2° |
| C7 | C2 | C6 | H5 | 178.9° | 179.7° |
| C2 | C7 | C10 | H9 | 179.2° | 179.8° |
| C6 | C9 | CL1 | C11 | 177.5° | 179.9° |
| C6 | C9 | C11 | C10 | 1.0° | 0.5° |
| C6 | C9 | C11 | H10 | 179.0° | 179.9° |
| C7 | C10 | C11 | C9 | 0.2° | 0.5° |
| C7 | C10 | C11 | H9 | 180.0° | 180.0° |
| C7 | C10 | C11 | H10 | 179.8° | 180.0° |
| CL1 | C9 | C11 | C10 | 176.5° | 179.5° |
| CL1 | C9 | C6 | H5 | 4.2° | 0.0° |
| CL1 | C9 | C11 | H10 | 3.6° | 0.1° |
| C9 | C11 | C10 | H10 | 180.0° | 179.6° |
| C11 | C9 | C6 | H5 | 178.3° | 180.0° |
| C9 | C11 | C10 | H9 | 179.8° | 179.5° |
| C11 | C10 | C7 | H6 | 179.2° | 179.9° |
| H3 | C4 | C8 | H7 | 13.8° | 156.3° |
| H3 | C4 | C8 | H8 | 140.8° | 25.5° |
| H4 | C4 | C8 | H7 | 113.3° | 25.4° |
| H4 | C4 | C8 | H8 | 13.7° | 105.4° |
| H6 | C7 | C10 | H9 | 0.8° | 0.0° |
| H7 | C8 | C3 | H11 | 113.3° | 25.4° |
| H7 | C8 | C3 | H12 | 13.7° | 156.3° |
| H8 | C8 | C3 | H11 | 13.7° | 105.4° |
| H8 | C8 | C3 | H12 | 140.7° | 25.5° |
| H9 | C10 | C11 | H10 | 0.2° | 0.1° |
