1KE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I1 | C11 | sing | 2.10Å | 2.09Å | |
| C12 | N13 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C8 | N3 | sing | 1.39Å | 1.41Å | |
| C8 | C9 | doub | 1.39Å | 1.49Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.47Å | 1.46Å | |
| C9 | CL1 | sing | 1.74Å | 1.80Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I1 | C11 | C12 | 119.7° | 120.3° |
| I1 | C11 | C10 | 119.9° | 120.4° |
| N13 | C12 | C11 | 121.2° | 120.8° |
| C12 | N13 | C8 | 122.3° | 121.7° |
| N13 | C12 | H2 | 119.4° | 119.6° |
| C12 | C11 | C10 | 120.4° | 119.3° |
| C11 | C12 | H2 | 119.4° | 119.6° |
| N13 | C8 | N3 | 117.6° | 119.7° |
| N13 | C8 | C9 | 118.4° | 120.6° |
| C11 | C10 | C9 | 119.6° | 118.5° |
| C11 | C10 | H1 | 120.2° | 120.8° |
| N3 | C4 | C5 | 111.6° | 109.3° |
| C4 | N3 | C8 | 117.1° | 111.0° |
| C4 | N3 | C2 | 122.5° | 110.9° |
| N3 | C4 | H7 | 109.0° | 109.5° |
| N3 | C4 | H8 | 109.0° | 109.5° |
| C4 | C5 | N1 | 111.2° | 109.4° |
| C5 | C4 | H7 | 108.9° | 109.5° |
| C5 | C4 | H8 | 108.9° | 109.5° |
| C4 | C5 | H9 | 109.0° | 109.4° |
| C4 | C5 | H10 | 109.0° | 109.5° |
| N3 | C8 | C9 | 124.0° | 119.7° |
| C8 | N3 | C2 | 120.2° | 111.0° |
| C8 | C9 | C10 | 118.1° | 119.1° |
| C8 | C9 | CL1 | 122.4° | 120.4° |
| C10 | C9 | CL1 | 119.5° | 120.5° |
| C9 | C10 | H1 | 120.2° | 120.7° |
| N3 | C2 | C1 | 109.3° | 109.4° |
| N3 | C2 | H3 | 109.5° | 109.6° |
| N3 | C2 | H4 | 109.5° | 109.5° |
| C5 | N1 | C1 | 108.2° | 110.9° |
| N1 | C5 | H9 | 109.0° | 109.5° |
| N1 | C5 | H10 | 109.1° | 109.6° |
| C5 | N1 | H11 | 109.8° | 111.0° |
| C2 | C1 | N1 | 109.2° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| N1 | C1 | H5 | 109.5° | 109.5° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| C1 | N1 | H11 | 109.8° | 111.0° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I1 | C11 | C12 | N13 | 180.0° | 180.0° |
| I1 | C11 | C12 | C10 | 180.0° | 180.0° |
| I1 | C11 | C10 | C9 | 180.0° | 179.9° |
| I1 | C11 | C10 | H1 | 0.0° | 0.0° |
| I1 | C11 | C12 | H2 | 0.1° | 0.3° |
| N13 | C12 | C11 | H2 | 180.0° | 179.7° |
| N13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | N13 | C8 | N3 | 179.9° | 179.9° |
| C12 | N13 | C8 | C9 | 0.0° | 0.6° |
| C11 | C12 | N13 | C8 | 0.0° | 0.3° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| N13 | C8 | N3 | C4 | 50.0° | 60.6° |
| N13 | C8 | N3 | C9 | 179.9° | 179.5° |
| N13 | C8 | C9 | C10 | 0.1° | 0.5° |
| N13 | C8 | N3 | C2 | 125.9° | 63.3° |
| N13 | C8 | C9 | CL1 | 180.0° | 179.7° |
| C8 | N13 | C12 | H2 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.2° |
| C11 | C10 | C9 | H1 | 180.0° | 179.9° |
| C11 | C10 | C9 | CL1 | 179.9° | 180.0° |
| C10 | C11 | C12 | H2 | 180.0° | 179.7° |
| N3 | C4 | C5 | H7 | 120.3° | 119.9° |
| N3 | C4 | C5 | H8 | 120.3° | 120.0° |
| C4 | N3 | C8 | C2 | 175.9° | 123.8° |
| C4 | N3 | C8 | C9 | 130.1° | 119.9° |
| N3 | C4 | C5 | N1 | 43.3° | 58.4° |
| C4 | N3 | C2 | C1 | 37.0° | 59.3° |
| C4 | N3 | C2 | H3 | 157.0° | 179.3° |
| C4 | N3 | C2 | H4 | 82.9° | 60.7° |
| N3 | C4 | H7 | H8 | 119.1° | 120.1° |
| N3 | C4 | C5 | H9 | 163.6° | 178.4° |
| N3 | C4 | C5 | H10 | 77.0° | 61.6° |
| C5 | C4 | N3 | C8 | 152.1° | 176.8° |
| C5 | C4 | N3 | C2 | 32.1° | 59.3° |
| C4 | C5 | N1 | H9 | 120.3° | 119.9° |
| C4 | C5 | N1 | H10 | 120.3° | 120.0° |
| C4 | C5 | N1 | C1 | 63.8° | 59.3° |
| C5 | C4 | H7 | H8 | 119.0° | 120.1° |
| C4 | C5 | H9 | H10 | 119.2° | 120.0° |
| C4 | C5 | N1 | H11 | 56.1° | 64.6° |
| N3 | C8 | C9 | C10 | 179.8° | 180.0° |
| N3 | C8 | C9 | CL1 | 0.1° | 0.2° |
| C8 | N3 | C2 | C1 | 147.3° | 176.8° |
| C8 | N3 | C2 | H3 | 27.3° | 56.8° |
| C8 | N3 | C2 | H4 | 92.7° | 63.3° |
| C8 | N3 | C4 | H7 | 87.5° | 63.3° |
| C8 | N3 | C4 | H8 | 31.8° | 56.8° |
| C8 | C9 | C10 | CL1 | 180.0° | 179.8° |
| C9 | C8 | N3 | C2 | 54.0° | 116.2° |
| C8 | C9 | C10 | H1 | 179.9° | 179.7° |
| N3 | C2 | C1 | H3 | 120.0° | 120.1° |
| N3 | C2 | C1 | H4 | 120.0° | 120.0° |
| N3 | C2 | C1 | N1 | 53.6° | 58.3° |
| N3 | C2 | H3 | H4 | 120.1° | 120.1° |
| N3 | C2 | C1 | H5 | 66.4° | 61.6° |
| N3 | C2 | C1 | H6 | 173.5° | 178.4° |
| C2 | N3 | C4 | H7 | 88.3° | 60.6° |
| C2 | N3 | C4 | H8 | 152.4° | 179.3° |
| CL1 | C9 | C10 | H1 | 0.0° | 0.0° |
| C5 | N1 | C1 | C2 | 69.4° | 59.3° |
| C5 | N1 | C1 | H11 | 119.8° | 123.9° |
| C5 | N1 | C1 | H5 | 50.6° | 60.6° |
| C5 | N1 | C1 | H6 | 170.7° | 179.3° |
| N1 | C5 | C4 | H7 | 77.0° | 61.5° |
| N1 | C5 | C4 | H8 | 163.6° | 178.4° |
| N1 | C5 | H9 | H10 | 119.2° | 120.1° |
| C2 | C1 | N1 | H5 | 120.0° | 119.9° |
| C2 | C1 | N1 | H6 | 119.9° | 120.0° |
| C1 | C2 | H3 | H4 | 120.1° | 119.9° |
| C2 | C1 | H5 | H6 | 120.1° | 120.1° |
| C2 | C1 | N1 | H11 | 50.4° | 64.6° |
| N1 | C1 | C2 | H3 | 173.5° | 178.4° |
| N1 | C1 | C2 | H4 | 66.4° | 61.6° |
| N1 | C1 | H5 | H6 | 120.1° | 120.1° |
| C1 | N1 | C5 | H9 | 176.0° | 179.2° |
| C1 | N1 | C5 | H10 | 56.5° | 60.7° |
| H3 | C2 | C1 | H5 | 53.6° | 58.5° |
| H3 | C2 | C1 | H6 | 66.5° | 61.5° |
| H4 | C2 | C1 | H5 | 173.6° | 178.4° |
| H4 | C2 | C1 | H6 | 53.5° | 58.4° |
| H5 | C1 | N1 | H11 | 170.4° | 175.5° |
| H6 | C1 | N1 | H11 | 69.5° | 55.4° |
| H7 | C4 | C5 | H9 | 43.2° | 58.4° |
| H7 | C4 | C5 | H10 | 162.7° | 178.4° |
| H8 | C4 | C5 | H9 | 76.1° | 61.7° |
| H8 | C4 | C5 | H10 | 43.3° | 58.3° |
| H9 | C5 | N1 | H11 | 64.2° | 55.3° |
| H10 | C5 | N1 | H11 | 176.4° | 175.4° |
