OKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C7 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C15 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | 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 | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C8 | 117.6° | 121.9° |
| N1 | C9 | C10 | 124.7° | 120.9° |
| N1 | C9 | H15 | 117.7° | 119.6° |
| N1 | C8 | C7 | 122.9° | 120.6° |
| N1 | C8 | H3 | 118.6° | 119.7° |
| C9 | C10 | C11 | 132.1° | 131.2° |
| C9 | C10 | C14 | 117.3° | 119.1° |
| C10 | C9 | H15 | 117.7° | 119.5° |
| C8 | C7 | C14 | 118.2° | 119.0° |
| C8 | C7 | N | 123.5° | 120.6° |
| C7 | C8 | H3 | 118.5° | 119.7° |
| C11 | C10 | C14 | 110.5° | 109.7° |
| C10 | C11 | C12 | 104.1° | 105.2° |
| C10 | C11 | H13 | 110.8° | 110.3° |
| C10 | C11 | H14 | 110.8° | 110.3° |
| C10 | C14 | C7 | 119.3° | 118.6° |
| C10 | C14 | C13 | 111.3° | 109.9° |
| C11 | C12 | C13 | 107.4° | 102.4° |
| C11 | C12 | H11 | 110.0° | 110.8° |
| C11 | C12 | H12 | 110.0° | 111.1° |
| C12 | C11 | H13 | 110.8° | 110.2° |
| C12 | C11 | H14 | 110.8° | 110.3° |
| C14 | C7 | N | 118.3° | 120.5° |
| C7 | C14 | C13 | 129.3° | 131.6° |
| C7 | N | C6 | 124.6° | 119.9° |
| C7 | N | H10 | 117.7° | 120.0° |
| C14 | C13 | C12 | 103.6° | 105.2° |
| C14 | C13 | H4 | 110.9° | 110.3° |
| C14 | C13 | H5 | 110.9° | 110.3° |
| N | C6 | O | 123.3° | 120.0° |
| N | C6 | C5 | 115.0° | 120.0° |
| C6 | N | H10 | 117.7° | 120.1° |
| CL | C | C15 | 118.9° | 120.0° |
| CL | C | C1 | 119.2° | 120.0° |
| O | C6 | C5 | 121.8° | 120.0° |
| C12 | C13 | H4 | 110.9° | 110.3° |
| C12 | C13 | H5 | 110.9° | 110.4° |
| C13 | C12 | H11 | 110.0° | 110.8° |
| C13 | C12 | H12 | 110.0° | 110.8° |
| C6 | C5 | C4 | 110.7° | 109.5° |
| C6 | C5 | H1 | 109.2° | 109.5° |
| C6 | C5 | H2 | 109.2° | 109.5° |
| C | C15 | C4 | 119.7° | 120.0° |
| C15 | C | C1 | 121.8° | 119.9° |
| C | C15 | H6 | 120.1° | 120.0° |
| C15 | C4 | C5 | 120.2° | 119.9° |
| C15 | C4 | C3 | 118.8° | 120.0° |
| C4 | C15 | H6 | 120.1° | 120.0° |
| C | C1 | C2 | 118.5° | 120.0° |
| C | C1 | H9 | 120.7° | 119.9° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | H1 | 109.1° | 109.5° |
| C4 | C5 | H2 | 109.2° | 109.4° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | H7 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | H8 | 119.8° | 120.0° |
| C2 | C1 | H9 | 120.7° | 120.1° |
| C2 | C3 | H7 | 119.6° | 120.0° |
| C3 | C2 | H8 | 119.9° | 120.0° |
| H1 | C5 | H2 | 109.4° | 109.5° |
| H4 | C13 | H5 | 109.4° | 110.2° |
| H11 | C12 | H12 | 109.5° | 110.7° |
| H13 | C11 | H14 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C10 | H15 | 180.0° | 180.0° |
| C9 | N1 | C8 | C7 | 0.5° | 0.0° |
| N1 | C9 | C10 | C11 | 178.1° | 179.9° |
| N1 | C9 | C10 | C14 | 0.4° | 0.1° |
| C9 | N1 | C8 | H3 | 179.5° | 180.0° |
| C8 | N1 | C9 | C10 | 1.0° | 0.1° |
| N1 | C8 | C7 | H3 | 180.0° | 180.0° |
| N1 | C8 | C7 | C14 | 0.4° | 0.0° |
| N1 | C8 | C7 | N | 178.9° | 180.0° |
| C8 | N1 | C9 | H15 | 179.0° | 180.0° |
| C9 | C10 | C11 | C14 | 178.6° | 180.0° |
| C9 | C10 | C11 | C12 | 172.6° | 162.9° |
| C9 | C10 | C14 | C7 | 0.6° | 0.0° |
| C9 | C10 | C14 | C13 | 176.6° | 179.9° |
| C9 | C10 | C11 | H13 | 68.3° | 44.0° |
| C9 | C10 | C11 | H14 | 53.5° | 78.1° |
| C8 | C7 | C14 | C10 | 1.0° | 0.0° |
| C8 | C7 | C14 | N | 179.4° | 180.0° |
| C8 | C7 | C14 | C13 | 175.7° | 180.0° |
| C8 | C7 | N | C6 | 85.3° | 34.5° |
| C8 | C7 | N | H10 | 94.7° | 145.6° |
| C10 | C11 | C12 | H13 | 119.1° | 118.9° |
| C10 | C11 | C12 | H14 | 119.2° | 119.0° |
| C11 | C10 | C14 | C7 | 179.4° | 180.0° |
| C11 | C10 | C14 | C13 | 2.2° | 0.1° |
| C10 | C11 | C12 | C13 | 16.1° | 26.2° |
| C10 | C11 | C12 | H11 | 135.8° | 144.4° |
| C10 | C11 | C12 | H12 | 103.6° | 92.1° |
| C10 | C11 | H13 | H14 | 122.5° | 122.1° |
| C11 | C10 | C9 | H15 | 1.9° | 0.0° |
| C14 | C10 | C11 | C12 | 8.8° | 17.1° |
| C10 | C14 | C7 | C13 | 176.6° | 180.0° |
| C10 | C14 | C7 | N | 178.4° | 180.0° |
| C10 | C14 | C13 | C12 | 12.2° | 17.0° |
| C10 | C14 | C13 | H4 | 131.3° | 101.9° |
| C10 | C14 | C13 | H5 | 106.8° | 136.1° |
| C14 | C10 | C11 | H13 | 110.4° | 136.0° |
| C14 | C10 | C11 | H14 | 127.9° | 101.9° |
| C14 | C10 | C9 | H15 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 17.3° | 26.1° |
| C11 | C12 | C13 | H11 | 119.7° | 118.2° |
| C11 | C12 | C13 | H12 | 119.7° | 118.5° |
| C11 | C12 | C13 | H4 | 136.3° | 92.8° |
| C11 | C12 | C13 | H5 | 101.8° | 145.1° |
| C11 | C12 | H11 | H12 | 121.0° | 123.7° |
| C12 | C11 | H13 | H14 | 122.5° | 122.1° |
| C14 | C7 | N | C6 | 95.3° | 145.5° |
| C7 | C14 | C13 | C12 | 170.9° | 162.9° |
| C14 | C7 | C8 | H3 | 179.6° | 180.0° |
| C7 | C14 | C13 | H4 | 51.9° | 78.1° |
| C7 | C14 | C13 | H5 | 70.0° | 43.9° |
| C14 | C7 | N | H10 | 84.7° | 34.5° |
| N | C7 | C14 | C13 | 5.0° | 0.0° |
| C7 | N | C6 | H10 | 180.0° | 180.0° |
| C7 | N | C6 | O | 4.5° | 4.4° |
| C7 | N | C6 | C5 | 174.8° | 175.7° |
| N | C7 | C8 | H3 | 1.1° | 0.0° |
| C14 | C13 | C12 | H4 | 119.1° | 118.9° |
| C14 | C13 | C12 | H5 | 119.1° | 119.0° |
| C14 | C13 | H4 | H5 | 122.7° | 122.1° |
| C14 | C13 | C12 | H11 | 136.9° | 144.4° |
| C14 | C13 | C12 | H12 | 102.4° | 92.4° |
| N | C6 | O | C5 | 179.3° | 179.9° |
| N | C6 | C5 | C4 | 155.2° | 180.0° |
| N | C6 | C5 | H1 | 84.6° | 60.0° |
| N | C6 | C5 | H2 | 35.0° | 60.1° |
| CL | C | C15 | C1 | 176.5° | 179.5° |
| CL | C | C15 | C4 | 175.1° | 180.0° |
| CL | C | C1 | C2 | 173.9° | 179.8° |
| CL | C | C15 | H6 | 5.0° | 0.0° |
| CL | C | C1 | H9 | 6.1° | 0.3° |
| O | C6 | C5 | C4 | 25.4° | 0.1° |
| O | C6 | C5 | H1 | 94.7° | 119.9° |
| O | C6 | C5 | H2 | 145.6° | 120.0° |
| O | C6 | N | H10 | 175.5° | 175.6° |
| C12 | C13 | H4 | H5 | 122.7° | 122.2° |
| C13 | C12 | H11 | H12 | 121.0° | 123.3° |
| C13 | C12 | C11 | H13 | 103.0° | 145.1° |
| C13 | C12 | C11 | H14 | 135.3° | 92.8° |
| C6 | C5 | C4 | C15 | 75.7° | 89.8° |
| C6 | C5 | C4 | H1 | 120.2° | 120.1° |
| C6 | C5 | C4 | H2 | 120.2° | 119.9° |
| C6 | C5 | C4 | C3 | 100.1° | 89.9° |
| C6 | C5 | H1 | H2 | 119.5° | 120.0° |
| C5 | C6 | N | H10 | 5.2° | 4.3° |
| C | C15 | C4 | H6 | 180.0° | 180.0° |
| C | C15 | C4 | C5 | 174.8° | 179.7° |
| C | C15 | C4 | C3 | 1.1° | 0.0° |
| C15 | C | C1 | C2 | 2.6° | 0.7° |
| C15 | C | C1 | H9 | 177.4° | 179.8° |
| C4 | C15 | C | C1 | 1.5° | 0.5° |
| C15 | C4 | C5 | C3 | 175.8° | 179.7° |
| C15 | C4 | C3 | C2 | 2.5° | 0.2° |
| C15 | C4 | C5 | H1 | 164.1° | 30.3° |
| C15 | C4 | C5 | H2 | 44.5° | 150.3° |
| C15 | C4 | C3 | H7 | 177.5° | 179.7° |
| C | C1 | C2 | H9 | 180.0° | 179.5° |
| C | C1 | C2 | C3 | 1.2° | 0.5° |
| C1 | C | C15 | H6 | 178.5° | 179.5° |
| C | C1 | C2 | H8 | 178.8° | 179.5° |
| C5 | C4 | C3 | C2 | 173.4° | 179.9° |
| C4 | C5 | H1 | H2 | 119.4° | 119.9° |
| C5 | C4 | C15 | H6 | 5.2° | 0.3° |
| C5 | C4 | C3 | H7 | 6.7° | 0.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C4 | C3 | C2 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | H1 | 20.1° | 150.0° |
| C3 | C4 | C5 | H2 | 139.7° | 30.0° |
| C3 | C4 | C15 | H6 | 178.9° | 180.0° |
| C4 | C3 | C2 | H8 | 178.7° | 180.0° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | H7 | 178.7° | 180.0° |
| C3 | C2 | C1 | H9 | 178.8° | 180.0° |
| H4 | C13 | C12 | H11 | 104.0° | 25.4° |
| H4 | C13 | C12 | H12 | 16.6° | 148.7° |
| H5 | C13 | C12 | H11 | 17.8° | 96.6° |
| H5 | C13 | C12 | H12 | 138.5° | 26.6° |
| H7 | C3 | C2 | H8 | 1.4° | 0.1° |
| H8 | C2 | C1 | H9 | 1.2° | 0.1° |
| H11 | C12 | C11 | H13 | 16.7° | 96.7° |
| H11 | C12 | C11 | H14 | 105.0° | 25.4° |
| H12 | C12 | C11 | H13 | 137.3° | 26.8° |
| H12 | C12 | C11 | H14 | 15.6° | 148.9° |
