KVO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.43Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C7 | doub | 1.21Å | 1.23Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| CL | C13 | sing | 1.74Å | 1.74Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 119.0° | 121.8° |
| N | C3 | C2 | 123.4° | 120.9° |
| N | C3 | H14 | 118.3° | 119.6° |
| N | C4 | C5 | 116.5° | 119.6° |
| N | C4 | C6 | 120.6° | 120.7° |
| C3 | C2 | C1 | 119.5° | 119.2° |
| C2 | C3 | H14 | 118.3° | 119.5° |
| C3 | C2 | H15 | 120.3° | 120.4° |
| C5 | C4 | C6 | 122.9° | 119.7° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| C4 | C6 | C1 | 120.2° | 119.0° |
| C4 | C6 | N1 | 120.6° | 120.5° |
| C2 | C1 | C6 | 117.4° | 118.4° |
| C2 | C1 | C | 120.5° | 120.8° |
| C1 | C2 | H15 | 120.3° | 120.4° |
| C1 | C6 | N1 | 119.2° | 120.5° |
| C6 | C1 | C | 122.1° | 120.8° |
| C6 | N1 | C7 | 123.7° | 120.0° |
| C6 | N1 | H1 | 118.1° | 120.0° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.5° |
| O | C7 | N1 | 123.6° | 120.0° |
| O | C7 | C8 | 121.8° | 120.0° |
| N1 | C7 | C8 | 114.6° | 120.0° |
| C7 | N1 | H1 | 118.1° | 120.1° |
| CL | C13 | C14 | 118.9° | 120.0° |
| CL | C13 | C12 | 119.3° | 120.0° |
| C7 | C8 | C9 | 111.8° | 109.5° |
| C7 | C8 | H5 | 108.9° | 109.5° |
| C7 | C8 | H6 | 108.9° | 109.5° |
| C13 | C14 | C9 | 119.7° | 120.0° |
| C14 | C13 | C12 | 121.8° | 120.0° |
| C13 | C14 | H10 | 120.1° | 120.0° |
| C14 | C9 | C8 | 120.1° | 120.0° |
| C14 | C9 | C10 | 118.8° | 120.0° |
| C9 | C14 | H10 | 120.2° | 120.0° |
| C13 | C12 | C11 | 118.6° | 120.0° |
| C13 | C12 | H8 | 120.7° | 120.0° |
| C8 | C9 | C10 | 120.9° | 119.9° |
| C9 | C8 | H5 | 108.9° | 109.4° |
| C9 | C8 | H6 | 108.9° | 109.5° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H7 | 119.6° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C11 | C12 | H8 | 120.7° | 120.0° |
| C12 | C11 | H9 | 119.9° | 120.0° |
| C11 | C10 | H7 | 119.6° | 120.0° |
| C10 | C11 | H9 | 119.9° | 119.9° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H2 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H11 | C | H12 | 109.4° | 109.4° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H14 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 179.9° | 179.7° |
| C3 | N | C4 | C6 | 0.3° | 0.0° |
| N | C3 | C2 | C1 | 0.1° | 0.7° |
| N | C3 | C2 | H15 | 179.9° | 180.0° |
| C4 | N | C3 | C2 | 0.3° | 0.5° |
| N | C4 | C5 | C6 | 179.6° | 179.7° |
| N | C4 | C6 | C1 | 0.1° | 0.3° |
| N | C4 | C6 | N1 | 178.7° | 179.8° |
| N | C4 | C5 | H2 | 0.0° | 90.9° |
| N | C4 | C5 | H3 | 120.0° | 29.1° |
| N | C4 | C5 | H4 | 120.0° | 149.1° |
| C4 | N | C3 | H14 | 179.7° | 180.0° |
| C3 | C2 | C1 | H15 | 180.0° | 179.3° |
| C3 | C2 | C1 | C6 | 0.5° | 0.5° |
| C3 | C2 | C1 | C | 178.9° | 179.5° |
| C5 | C4 | C6 | C1 | 179.5° | 180.0° |
| C5 | C4 | C6 | N1 | 0.9° | 0.1° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H4 | 120.0° | 120.0° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| C4 | C6 | C1 | C2 | 0.4° | 0.0° |
| C4 | C6 | C1 | N1 | 178.6° | 179.9° |
| C4 | C6 | C1 | C | 178.9° | 180.0° |
| C4 | C6 | N1 | C7 | 79.1° | 121.0° |
| C4 | C6 | N1 | H1 | 100.9° | 59.3° |
| C6 | C4 | C5 | H2 | 179.6° | 89.4° |
| C6 | C4 | C5 | H3 | 59.6° | 150.6° |
| C6 | C4 | C5 | H4 | 60.4° | 30.6° |
| C2 | C1 | C6 | C | 179.3° | 179.9° |
| C2 | C1 | C6 | N1 | 179.1° | 180.0° |
| C2 | C1 | C | H11 | 90.3° | 84.5° |
| C2 | C1 | C | H12 | 149.7° | 35.4° |
| C2 | C1 | C | H13 | 29.7° | 155.4° |
| C1 | C2 | C3 | H14 | 179.9° | 179.8° |
| C1 | C6 | N1 | C7 | 99.5° | 59.1° |
| C1 | C6 | N1 | H1 | 80.5° | 120.6° |
| C6 | C1 | C | H11 | 90.4° | 95.4° |
| C6 | C1 | C | H12 | 29.6° | 144.6° |
| C6 | C1 | C | H13 | 149.7° | 24.7° |
| C6 | C1 | C2 | H15 | 179.5° | 179.7° |
| N1 | C6 | C1 | C | 0.2° | 0.1° |
| C6 | N1 | C7 | O | 2.2° | 6.5° |
| C6 | N1 | C7 | H1 | 180.0° | 179.7° |
| C6 | N1 | C7 | C8 | 178.2° | 173.6° |
| C1 | C | H11 | H12 | 120.0° | 119.9° |
| C1 | C | H11 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C | C1 | C2 | H15 | 1.1° | 0.2° |
| O | C7 | N1 | C8 | 179.6° | 179.9° |
| O | C7 | C8 | C9 | 17.2° | 0.1° |
| O | C7 | N1 | H1 | 177.8° | 173.8° |
| O | C7 | C8 | H5 | 103.2° | 120.0° |
| O | C7 | C8 | H6 | 137.5° | 120.0° |
| N1 | C7 | C8 | C9 | 162.4° | 180.0° |
| N1 | C7 | C8 | H5 | 77.3° | 60.1° |
| N1 | C7 | C8 | H6 | 42.1° | 60.0° |
| CL | C13 | C14 | C12 | 178.0° | 179.7° |
| CL | C13 | C14 | C9 | 177.7° | 179.7° |
| CL | C13 | C12 | C11 | 175.9° | 179.9° |
| CL | C13 | C12 | H8 | 4.2° | 0.5° |
| CL | C13 | C14 | H10 | 2.3° | 0.3° |
| C7 | C8 | C9 | C14 | 78.7° | 90.0° |
| C7 | C8 | C9 | H5 | 120.3° | 120.0° |
| C7 | C8 | C9 | H6 | 120.3° | 120.1° |
| C7 | C8 | C9 | C10 | 96.7° | 90.0° |
| C8 | C7 | N1 | H1 | 1.8° | 6.1° |
| C7 | C8 | H5 | H6 | 119.0° | 120.0° |
| C13 | C14 | C9 | H10 | 180.0° | 179.4° |
| C13 | C14 | C9 | C8 | 173.6° | 179.5° |
| C13 | C14 | C9 | C10 | 1.9° | 0.4° |
| C14 | C13 | C12 | C11 | 2.1° | 0.4° |
| C14 | C13 | C12 | H8 | 177.9° | 179.9° |
| C9 | C14 | C13 | C12 | 0.3° | 0.6° |
| C14 | C9 | C8 | C10 | 175.4° | 180.0° |
| C14 | C9 | C10 | C11 | 2.3° | 0.0° |
| C14 | C9 | C8 | H5 | 161.0° | 29.9° |
| C14 | C9 | C8 | H6 | 41.6° | 149.9° |
| C14 | C9 | C10 | H7 | 177.7° | 179.8° |
| C13 | C12 | C11 | H8 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 1.7° | 0.1° |
| C13 | C12 | C11 | H9 | 178.3° | 179.9° |
| C12 | C13 | C14 | H10 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 173.1° | 180.0° |
| C9 | C8 | H5 | H6 | 119.0° | 120.0° |
| C8 | C9 | C10 | H7 | 6.9° | 0.3° |
| C8 | C9 | C14 | H10 | 6.4° | 0.1° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C10 | C9 | C8 | H5 | 23.6° | 150.0° |
| C10 | C9 | C8 | H6 | 143.0° | 30.0° |
| C9 | C10 | C11 | H9 | 179.5° | 179.7° |
| C10 | C9 | C14 | H10 | 178.1° | 179.8° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 179.5° | 180.0° |
| C10 | C11 | C12 | H8 | 178.3° | 179.4° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H7 | C10 | C11 | H9 | 0.5° | 0.0° |
| H8 | C12 | C11 | H9 | 1.7° | 0.6° |
| H11 | C | H12 | H13 | 119.9° | 120.0° |
| H14 | C3 | C2 | H15 | 0.1° | 0.5° |
