KOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.40Å | |
| N | C6 | sing | 1.35Å | 1.34Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C12 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N1 | C11 | 117.4° | 121.9° |
| N1 | C10 | C9 | 123.6° | 120.9° |
| N1 | C10 | H4 | 118.2° | 119.5° |
| N1 | C11 | C7 | 123.4° | 120.6° |
| N1 | C11 | H10 | 118.3° | 119.7° |
| C10 | C9 | C8 | 118.3° | 119.2° |
| C9 | C10 | H4 | 118.2° | 119.5° |
| C10 | C9 | H11 | 120.8° | 120.4° |
| C11 | C7 | C8 | 117.9° | 119.0° |
| C11 | C7 | N | 120.0° | 120.5° |
| C7 | C11 | H10 | 118.3° | 119.7° |
| C9 | C8 | C7 | 119.3° | 118.4° |
| C9 | C8 | H3 | 120.3° | 120.8° |
| C8 | C9 | H11 | 120.8° | 120.4° |
| C8 | C7 | N | 121.9° | 120.5° |
| C7 | C8 | H3 | 120.4° | 120.8° |
| C7 | N | C6 | 124.6° | 120.0° |
| C7 | N | H9 | 117.7° | 119.9° |
| N | C6 | O | 123.0° | 120.0° |
| N | C6 | C5 | 114.7° | 120.0° |
| C6 | N | H9 | 117.7° | 120.1° |
| O | C6 | C5 | 122.2° | 120.1° |
| CL | C | C12 | 118.9° | 120.0° |
| CL | C | C1 | 119.3° | 120.0° |
| C6 | C5 | C4 | 111.4° | 109.4° |
| C6 | C5 | H1 | 109.0° | 109.5° |
| C6 | C5 | H2 | 109.0° | 109.5° |
| C | C12 | C4 | 119.8° | 120.0° |
| C12 | C | C1 | 121.8° | 119.9° |
| C | C12 | H8 | 120.1° | 119.9° |
| C12 | C4 | C5 | 119.8° | 120.0° |
| C12 | C4 | C3 | 118.8° | 120.1° |
| C4 | C12 | H8 | 120.1° | 120.1° |
| C | C1 | C2 | 118.5° | 120.0° |
| C | C1 | H7 | 120.7° | 120.0° |
| C5 | C4 | C3 | 121.2° | 120.0° |
| C4 | C5 | H1 | 109.0° | 109.5° |
| C4 | C5 | H2 | 109.0° | 109.5° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H5 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | H6 | 119.8° | 120.0° |
| C2 | C1 | H7 | 120.8° | 120.0° |
| C2 | C3 | H5 | 119.6° | 120.0° |
| C3 | C2 | H6 | 119.8° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | N1 | C11 | C7 | 0.1° | 0.1° |
| N1 | C10 | C9 | C8 | 0.9° | 0.0° |
| C10 | N1 | C11 | H10 | 179.9° | 180.0° |
| N1 | C10 | C9 | H11 | 179.1° | 180.0° |
| C11 | N1 | C10 | C9 | 0.6° | 0.1° |
| N1 | C11 | C7 | H10 | 180.0° | 180.0° |
| N1 | C11 | C7 | C8 | 0.4° | 0.1° |
| N1 | C11 | C7 | N | 174.8° | 179.9° |
| C11 | N1 | C10 | H4 | 179.4° | 180.0° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C10 | C9 | C8 | H3 | 179.4° | 180.0° |
| C11 | C7 | C8 | C9 | 0.0° | 0.0° |
| C11 | C7 | C8 | N | 175.1° | 180.0° |
| C11 | C7 | N | C6 | 70.3° | 145.0° |
| C11 | C7 | C8 | H3 | 180.0° | 180.0° |
| C11 | C7 | N | H9 | 109.7° | 34.9° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | N | 175.1° | 180.0° |
| C8 | C9 | C10 | H4 | 179.1° | 180.0° |
| C8 | C7 | N | C6 | 104.7° | 35.0° |
| C8 | C7 | N | H9 | 75.3° | 145.1° |
| C8 | C7 | C11 | H10 | 179.6° | 180.0° |
| C7 | C8 | C9 | H11 | 179.4° | 180.0° |
| C7 | N | C6 | H9 | 180.0° | 179.9° |
| C7 | N | C6 | O | 1.5° | 4.7° |
| C7 | N | C6 | C5 | 176.7° | 175.3° |
| N | C7 | C8 | H3 | 5.0° | 0.0° |
| N | C7 | C11 | H10 | 5.2° | 0.0° |
| N | C6 | O | C5 | 178.0° | 180.0° |
| N | C6 | C5 | C4 | 159.4° | 180.0° |
| N | C6 | C5 | H1 | 80.4° | 60.0° |
| N | C6 | C5 | H2 | 39.1° | 60.0° |
| O | C6 | C5 | C4 | 22.5° | 0.0° |
| O | C6 | C5 | H1 | 97.8° | 120.0° |
| O | C6 | C5 | H2 | 142.7° | 120.0° |
| O | C6 | N | H9 | 178.5° | 175.4° |
| CL | C | C12 | C1 | 178.0° | 179.5° |
| CL | C | C12 | C4 | 178.4° | 180.0° |
| CL | C | C1 | C2 | 177.1° | 179.8° |
| CL | C | C1 | H7 | 2.9° | 0.2° |
| CL | C | C12 | H8 | 1.6° | 0.5° |
| C6 | C5 | C4 | C12 | 77.1° | 90.3° |
| C6 | C5 | C4 | H1 | 120.3° | 120.0° |
| C6 | C5 | C4 | H2 | 120.3° | 120.0° |
| C6 | C5 | C4 | C3 | 98.6° | 90.0° |
| C6 | C5 | H1 | H2 | 119.1° | 120.0° |
| C5 | C6 | N | H9 | 3.4° | 4.6° |
| C | C12 | C4 | H8 | 180.0° | 179.5° |
| C | C12 | C4 | C5 | 173.9° | 179.8° |
| C | C12 | C4 | C3 | 1.8° | 0.5° |
| C12 | C | C1 | C2 | 1.0° | 0.2° |
| C12 | C | C1 | H7 | 179.1° | 179.8° |
| C4 | C12 | C | C1 | 0.4° | 0.5° |
| C12 | C4 | C5 | C3 | 175.6° | 179.7° |
| C12 | C4 | C3 | C2 | 1.9° | 0.3° |
| C12 | C4 | C5 | H1 | 162.7° | 29.7° |
| C12 | C4 | C5 | H2 | 43.2° | 149.7° |
| C12 | C4 | C3 | H5 | 178.1° | 179.8° |
| C | C1 | C2 | H7 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.9° | 0.0° |
| C | C1 | C2 | H6 | 179.1° | 180.0° |
| C1 | C | C12 | H8 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 173.8° | 180.0° |
| C4 | C5 | H1 | H2 | 119.1° | 120.0° |
| C5 | C4 | C3 | H5 | 6.2° | 0.1° |
| C5 | C4 | C12 | H8 | 6.1° | 0.3° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | H1 | 21.7° | 150.0° |
| C3 | C4 | C5 | H2 | 141.1° | 30.0° |
| C4 | C3 | C2 | H6 | 179.5° | 180.0° |
| C3 | C4 | C12 | H8 | 178.2° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C3 | C2 | C1 | H7 | 179.1° | 180.0° |
| H3 | C8 | C9 | H11 | 0.5° | 0.0° |
| H4 | C10 | C9 | H11 | 0.9° | 0.0° |
| H5 | C3 | C2 | H6 | 0.5° | 0.1° |
| H6 | C2 | C1 | H7 | 0.9° | 0.0° |
