OWX
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 | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.38Å | |
| C10 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| C7 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| C14 | C13 | sing | 1.50Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| 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 | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C8 | 117.7° | 121.9° |
| N1 | C9 | C10 | 123.8° | 120.6° |
| N1 | C9 | H16 | 118.1° | 119.7° |
| N1 | C8 | C7 | 123.2° | 120.8° |
| N1 | C8 | H3 | 118.4° | 119.6° |
| C9 | C10 | N2 | 121.0° | 119.9° |
| C9 | C10 | C14 | 118.4° | 119.3° |
| C10 | C9 | H16 | 118.1° | 119.7° |
| C8 | C7 | C14 | 119.0° | 119.0° |
| C8 | C7 | N | 121.0° | 120.5° |
| C7 | C8 | H3 | 118.4° | 119.6° |
| N2 | C10 | C14 | 120.7° | 120.7° |
| C10 | N2 | C11 | 122.1° | 118.8° |
| C10 | N2 | H15 | 106.2° | 120.6° |
| C10 | C14 | C7 | 117.8° | 118.3° |
| C10 | C14 | C13 | 121.4° | 121.8° |
| N2 | C11 | C12 | 112.7° | 107.9° |
| N2 | C11 | H13 | 108.7° | 109.7° |
| N2 | C11 | H14 | 108.7° | 109.8° |
| C11 | N2 | H15 | 106.2° | 120.6° |
| C14 | C7 | N | 119.8° | 120.5° |
| C7 | C14 | C13 | 120.8° | 119.9° |
| C7 | N | C6 | 123.9° | 120.0° |
| C7 | N | H10 | 118.1° | 120.0° |
| C14 | C13 | C12 | 111.8° | 110.4° |
| C14 | C13 | H4 | 108.9° | 109.3° |
| C14 | C13 | H5 | 108.9° | 109.2° |
| C11 | C12 | C13 | 113.6° | 109.0° |
| C11 | C12 | H11 | 108.4° | 109.5° |
| C11 | C12 | H12 | 108.4° | 109.6° |
| C12 | C11 | H13 | 108.7° | 109.8° |
| C12 | C11 | H14 | 108.7° | 109.9° |
| N | C6 | O | 123.8° | 120.0° |
| N | C6 | C5 | 114.3° | 120.0° |
| C6 | N | H10 | 118.1° | 120.0° |
| O | C6 | C5 | 121.9° | 120.0° |
| CL | C | C15 | 118.9° | 120.0° |
| CL | C | C1 | 119.3° | 120.0° |
| C6 | C5 | C4 | 110.1° | 109.5° |
| C6 | C5 | H1 | 109.3° | 109.5° |
| C6 | C5 | H2 | 109.3° | 109.5° |
| C12 | C13 | H4 | 108.9° | 109.3° |
| C12 | C13 | H5 | 108.9° | 109.3° |
| C13 | C12 | H11 | 108.4° | 109.6° |
| C13 | C12 | H12 | 108.4° | 109.6° |
| C | C15 | C4 | 119.6° | 120.0° |
| C15 | C | C1 | 121.8° | 120.0° |
| C | C15 | H6 | 120.2° | 120.0° |
| C15 | C4 | C5 | 120.0° | 120.0° |
| C15 | C4 | C3 | 119.0° | 120.0° |
| C4 | C15 | H6 | 120.2° | 120.0° |
| C | C1 | C2 | 118.6° | 120.0° |
| C | C1 | H9 | 120.7° | 120.0° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | H1 | 109.3° | 109.5° |
| C4 | C5 | H2 | 109.3° | 109.4° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | H7 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H8 | 119.9° | 120.0° |
| C2 | C1 | H9 | 120.7° | 120.0° |
| C2 | C3 | H7 | 119.6° | 119.9° |
| C3 | C2 | H8 | 119.9° | 120.0° |
| H1 | C5 | H2 | 109.4° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.3° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C10 | H16 | 180.0° | 179.9° |
| C9 | N1 | C8 | C7 | 0.2° | 0.1° |
| N1 | C9 | C10 | N2 | 178.7° | 179.8° |
| N1 | C9 | C10 | C14 | 0.1° | 0.2° |
| C9 | N1 | C8 | H3 | 179.8° | 179.9° |
| C8 | N1 | C9 | C10 | 0.1° | 0.0° |
| N1 | C8 | C7 | H3 | 180.0° | 180.0° |
| N1 | C8 | C7 | C14 | 0.7° | 0.0° |
| N1 | C8 | C7 | N | 175.8° | 180.0° |
| C8 | N1 | C9 | H16 | 179.8° | 179.9° |
| C9 | C10 | N2 | C14 | 178.6° | 180.0° |
| C9 | C10 | N2 | C11 | 175.5° | 166.3° |
| C9 | C10 | C14 | C7 | 0.6° | 0.3° |
| C9 | C10 | C14 | C13 | 179.5° | 179.5° |
| C9 | C10 | N2 | H15 | 62.8° | 13.7° |
| C8 | C7 | C14 | C10 | 0.9° | 0.2° |
| C8 | C7 | C14 | N | 176.6° | 180.0° |
| C8 | C7 | C14 | C13 | 179.2° | 179.6° |
| C8 | C7 | N | C6 | 85.0° | 34.5° |
| C8 | C7 | N | H10 | 95.0° | 145.4° |
| C10 | N2 | C11 | H15 | 121.8° | 180.0° |
| N2 | C10 | C14 | C7 | 179.2° | 179.7° |
| N2 | C10 | C14 | C13 | 0.9° | 0.5° |
| C10 | N2 | C11 | C12 | 27.6° | 44.8° |
| C10 | N2 | C11 | H13 | 148.1° | 74.8° |
| C10 | N2 | C11 | H14 | 92.9° | 164.5° |
| N2 | C10 | C9 | H16 | 1.3° | 0.1° |
| C14 | C10 | N2 | C11 | 3.2° | 13.7° |
| C10 | C14 | C7 | C13 | 179.9° | 179.8° |
| C10 | C14 | C7 | N | 175.7° | 179.8° |
| C10 | C14 | C13 | C12 | 19.8° | 20.4° |
| C10 | C14 | C13 | H4 | 100.6° | 99.9° |
| C10 | C14 | C13 | H5 | 140.2° | 140.5° |
| C14 | C10 | N2 | H15 | 118.6° | 166.3° |
| C14 | C10 | C9 | H16 | 180.0° | 179.9° |
| N2 | C11 | C12 | H13 | 120.5° | 119.6° |
| N2 | C11 | C12 | H14 | 120.5° | 119.7° |
| N2 | C11 | C12 | C13 | 47.8° | 63.1° |
| N2 | C11 | C12 | H11 | 72.8° | 177.0° |
| N2 | C11 | C12 | H12 | 168.4° | 56.9° |
| N2 | C11 | H13 | H14 | 118.5° | 120.7° |
| C14 | C7 | N | C6 | 91.5° | 145.5° |
| C7 | C14 | C13 | C12 | 160.1° | 159.9° |
| C14 | C7 | C8 | H3 | 179.3° | 180.0° |
| C7 | C14 | C13 | H4 | 79.5° | 79.8° |
| C7 | C14 | C13 | H5 | 39.7° | 39.7° |
| C14 | C7 | N | H10 | 88.5° | 34.6° |
| N | C7 | C14 | C13 | 4.2° | 0.4° |
| C7 | N | C6 | H10 | 180.0° | 179.9° |
| C7 | N | C6 | O | 9.5° | 4.3° |
| C7 | N | C6 | C5 | 168.7° | 175.6° |
| N | C7 | C8 | H3 | 4.2° | 0.0° |
| C14 | C13 | C12 | C11 | 43.6° | 50.9° |
| C14 | C13 | C12 | H4 | 120.3° | 120.3° |
| C14 | C13 | C12 | H5 | 120.4° | 120.1° |
| C14 | C13 | H4 | H5 | 118.9° | 119.4° |
| C14 | C13 | C12 | H11 | 77.0° | 170.8° |
| C14 | C13 | C12 | H12 | 164.2° | 69.0° |
| C11 | C12 | C13 | H11 | 120.6° | 119.8° |
| C11 | C12 | C13 | H12 | 120.6° | 120.0° |
| C11 | C12 | C13 | H4 | 76.8° | 69.4° |
| C11 | C12 | C13 | H5 | 163.9° | 171.0° |
| C11 | C12 | H11 | H12 | 118.1° | 120.2° |
| C12 | C11 | H13 | H14 | 118.5° | 120.8° |
| C12 | C11 | N2 | H15 | 94.2° | 135.2° |
| N | C6 | O | C5 | 178.1° | 179.9° |
| N | C6 | C5 | C4 | 153.1° | 180.0° |
| N | C6 | C5 | H1 | 86.8° | 60.0° |
| N | C6 | C5 | H2 | 33.0° | 60.0° |
| O | C6 | C5 | C4 | 28.6° | 0.0° |
| O | C6 | C5 | H1 | 91.5° | 120.0° |
| O | C6 | C5 | H2 | 148.8° | 119.9° |
| O | C6 | N | H10 | 170.5° | 175.5° |
| CL | C | C15 | C1 | 177.1° | 179.5° |
| CL | C | C15 | C4 | 176.1° | 180.0° |
| CL | C | C1 | C2 | 175.1° | 179.8° |
| CL | C | C15 | H6 | 3.9° | 0.0° |
| CL | C | C1 | H9 | 4.9° | 0.3° |
| C6 | C5 | C4 | C15 | 73.9° | 89.7° |
| C6 | C5 | C4 | H1 | 120.1° | 120.0° |
| C6 | C5 | C4 | H2 | 120.1° | 120.0° |
| C6 | C5 | C4 | C3 | 101.2° | 90.0° |
| C6 | C5 | H1 | H2 | 119.7° | 120.0° |
| C5 | C6 | N | H10 | 11.3° | 4.5° |
| C12 | C13 | H4 | H5 | 119.0° | 119.6° |
| C13 | C12 | H11 | H12 | 118.1° | 120.3° |
| C13 | C12 | C11 | H13 | 168.3° | 56.5° |
| C13 | C12 | C11 | H14 | 72.7° | 177.2° |
| C | C15 | C4 | H6 | 180.0° | 180.0° |
| C | C15 | C4 | C5 | 174.0° | 179.7° |
| C | C15 | C4 | C3 | 1.2° | 0.0° |
| C15 | C | C1 | C2 | 2.1° | 0.7° |
| C15 | C | C1 | H9 | 178.0° | 179.8° |
| C4 | C15 | C | C1 | 1.0° | 0.4° |
| C15 | C4 | C5 | C3 | 175.1° | 179.7° |
| C15 | C4 | C3 | C2 | 2.4° | 0.2° |
| C15 | C4 | C5 | H1 | 166.0° | 30.3° |
| C15 | C4 | C5 | H2 | 46.2° | 150.3° |
| C15 | C4 | C3 | H7 | 177.6° | 179.8° |
| C | C1 | C2 | H9 | 180.0° | 179.5° |
| C | C1 | C2 | C3 | 0.9° | 0.5° |
| C1 | C | C15 | H6 | 179.0° | 179.5° |
| C | C1 | C2 | H8 | 179.1° | 179.5° |
| C5 | C4 | C3 | C2 | 172.8° | 179.9° |
| C4 | C5 | H1 | H2 | 119.7° | 120.0° |
| C5 | C4 | C15 | H6 | 6.0° | 0.3° |
| C5 | C4 | C3 | H7 | 7.2° | 0.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 18.9° | 150.0° |
| C3 | C4 | C5 | H2 | 138.7° | 30.0° |
| C3 | C4 | C15 | H6 | 178.8° | 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 | 179.1° | 180.0° |
| H4 | C13 | C12 | H11 | 162.6° | 50.5° |
| H4 | C13 | C12 | H12 | 43.8° | 170.7° |
| H5 | C13 | C12 | H11 | 43.3° | 69.1° |
| H5 | C13 | C12 | H12 | 75.5° | 51.0° |
| H7 | C3 | C2 | H8 | 1.3° | 0.0° |
| H8 | C2 | C1 | H9 | 0.9° | 0.0° |
| H11 | C12 | C11 | H13 | 47.7° | 63.4° |
| H11 | C12 | C11 | H14 | 166.7° | 57.3° |
| H12 | C12 | C11 | H13 | 71.1° | 176.4° |
| H12 | C12 | C11 | H14 | 47.9° | 62.8° |
| H13 | C11 | N2 | H15 | 26.3° | 105.2° |
| H14 | C11 | N2 | H15 | 145.3° | 15.5° |
