OQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| C16 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| O | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| C18 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C17 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.57Å | |
| C17 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.37Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N2 | C9 | 117.5° | 122.9° |
| N2 | C10 | C11 | 124.2° | 120.2° |
| N2 | C10 | H7 | 117.9° | 119.9° |
| N2 | C9 | C8 | 125.0° | 121.6° |
| N2 | C9 | H16 | 117.4° | 119.2° |
| C10 | C11 | C12 | 123.3° | 122.0° |
| C10 | C11 | C16 | 117.6° | 118.7° |
| C11 | C10 | H7 | 117.9° | 119.9° |
| C9 | C8 | C16 | 117.5° | 118.4° |
| C9 | C8 | N1 | 124.1° | 120.8° |
| C8 | C9 | H16 | 117.5° | 119.2° |
| C12 | C11 | C16 | 119.1° | 119.3° |
| C11 | C12 | C13 | 120.5° | 119.5° |
| C11 | C12 | H15 | 119.7° | 120.2° |
| C11 | C16 | C8 | 118.1° | 118.2° |
| C11 | C16 | C15 | 118.1° | 119.6° |
| C12 | C13 | C14 | 120.7° | 121.1° |
| C12 | C13 | H8 | 119.6° | 119.4° |
| C13 | C12 | H15 | 119.7° | 120.2° |
| C16 | C8 | N1 | 118.2° | 120.8° |
| C8 | C16 | C15 | 123.8° | 122.2° |
| C8 | N1 | C7 | 127.3° | 120.0° |
| C8 | N1 | H1 | 116.4° | 120.0° |
| C16 | C15 | C14 | 120.9° | 119.5° |
| C16 | C15 | H9 | 119.5° | 120.3° |
| N1 | C7 | O | 123.2° | 120.0° |
| N1 | C7 | C6 | 114.6° | 120.0° |
| C7 | N1 | H1 | 116.4° | 120.0° |
| C13 | C14 | C15 | 120.6° | 121.0° |
| C14 | C13 | H8 | 119.6° | 119.5° |
| C13 | C14 | H14 | 119.7° | 119.5° |
| CL | C | C18 | 118.9° | 119.9° |
| CL | C | C1 | 119.4° | 119.9° |
| O | C7 | C6 | 122.1° | 120.0° |
| C7 | C6 | C17 | 105.3° | 109.3° |
| C7 | C6 | C5 | 108.8° | 109.3° |
| C7 | C6 | H6 | 109.4° | 109.2° |
| C14 | C15 | H9 | 119.5° | 120.2° |
| C15 | C14 | H14 | 119.7° | 119.5° |
| C | C18 | C17 | 119.7° | 120.3° |
| C18 | C | C1 | 121.6° | 120.1° |
| C | C18 | H13 | 120.1° | 119.8° |
| C18 | C17 | C6 | 121.4° | 118.9° |
| C18 | C17 | C3 | 119.2° | 119.6° |
| C17 | C18 | H13 | 120.2° | 119.9° |
| C | C1 | C2 | 119.2° | 119.9° |
| C | C1 | H12 | 120.4° | 120.0° |
| C17 | C6 | C5 | 114.8° | 110.5° |
| C6 | C17 | C3 | 119.3° | 121.5° |
| C17 | C6 | H6 | 109.5° | 109.2° |
| C6 | C5 | C4 | 114.0° | 108.9° |
| C6 | C5 | H4 | 108.3° | 109.6° |
| C6 | C5 | H5 | 108.4° | 109.6° |
| C5 | C6 | H6 | 108.9° | 109.3° |
| C17 | C3 | C2 | 119.9° | 120.0° |
| C17 | C3 | N | 120.0° | 120.9° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | H11 | 119.8° | 119.9° |
| C2 | C1 | H12 | 120.4° | 120.1° |
| C2 | C3 | N | 120.1° | 119.1° |
| C3 | C2 | H11 | 119.9° | 120.0° |
| C3 | N | C4 | 117.5° | 118.8° |
| C3 | N | H10 | 107.4° | 120.6° |
| C5 | C4 | N | 111.2° | 107.8° |
| C5 | C4 | H2 | 109.0° | 109.8° |
| C5 | C4 | H3 | 109.0° | 109.8° |
| C4 | C5 | H4 | 108.3° | 109.6° |
| C4 | C5 | H5 | 108.3° | 109.6° |
| N | C4 | H2 | 109.1° | 109.7° |
| N | C4 | H3 | 109.0° | 109.8° |
| C4 | N | H10 | 107.4° | 120.6° |
| H2 | C4 | H3 | 109.4° | 109.8° |
| H4 | C5 | H5 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C10 | C11 | H7 | 180.0° | 179.5° |
| C10 | N2 | C9 | C8 | 1.3° | 0.6° |
| N2 | C10 | C11 | C12 | 179.1° | 179.5° |
| N2 | C10 | C11 | C16 | 0.7° | 0.5° |
| C10 | N2 | C9 | H16 | 178.7° | 180.0° |
| C9 | N2 | C10 | C11 | 0.2° | 0.8° |
| N2 | C9 | C8 | H16 | 180.0° | 179.4° |
| N2 | C9 | C8 | C16 | 1.4° | 0.0° |
| N2 | C9 | C8 | N1 | 173.6° | 179.7° |
| C9 | N2 | C10 | H7 | 179.7° | 179.7° |
| C10 | C11 | C12 | C16 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C16 | C8 | 0.5° | 0.0° |
| C10 | C11 | C16 | C15 | 179.5° | 180.0° |
| C10 | C11 | C12 | H15 | 0.2° | 0.1° |
| C9 | C8 | C16 | C11 | 0.4° | 0.3° |
| C9 | C8 | C16 | N1 | 175.3° | 179.7° |
| C9 | C8 | C16 | C15 | 179.6° | 179.7° |
| C9 | C8 | N1 | C7 | 85.5° | 20.1° |
| C9 | C8 | N1 | H1 | 94.5° | 159.7° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C12 | C11 | C16 | C8 | 179.3° | 180.0° |
| C12 | C11 | C16 | C15 | 0.7° | 0.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C10 | H7 | 0.8° | 0.0° |
| C11 | C12 | C13 | H8 | 179.7° | 180.0° |
| C16 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C16 | C8 | C15 | 180.0° | 180.0° |
| C11 | C16 | C8 | N1 | 174.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.4° | 0.0° |
| C16 | C11 | C10 | H7 | 179.4° | 180.0° |
| C11 | C16 | C15 | H9 | 179.6° | 180.0° |
| C16 | C11 | C12 | H15 | 179.6° | 179.9° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C16 | C8 | N1 | C7 | 89.4° | 159.7° |
| C8 | C16 | C15 | C14 | 179.6° | 180.0° |
| C16 | C8 | N1 | H1 | 90.6° | 20.6° |
| C8 | C16 | C15 | H9 | 0.5° | 0.0° |
| C16 | C8 | C9 | H16 | 178.6° | 179.4° |
| N1 | C8 | C16 | C15 | 5.1° | 0.0° |
| C8 | N1 | C7 | H1 | 180.0° | 179.7° |
| C8 | N1 | C7 | O | 7.0° | 1.4° |
| C8 | N1 | C7 | C6 | 170.5° | 178.7° |
| N1 | C8 | C9 | H16 | 6.4° | 0.3° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| N1 | C7 | O | C6 | 177.4° | 180.0° |
| N1 | C7 | C6 | C17 | 156.9° | 81.2° |
| N1 | C7 | C6 | C5 | 79.6° | 157.8° |
| N1 | C7 | C6 | H6 | 39.3° | 38.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | H9 | 179.8° | 180.0° |
| C14 | C13 | C12 | H15 | 179.7° | 180.0° |
| CL | C | C18 | C1 | 176.9° | 179.9° |
| CL | C | C18 | C17 | 175.4° | 180.0° |
| CL | C | C1 | C2 | 173.8° | 179.9° |
| CL | C | C1 | H12 | 6.2° | 0.1° |
| CL | C | C18 | H13 | 4.6° | 0.1° |
| O | C7 | C6 | C17 | 25.5° | 98.8° |
| O | C7 | C6 | C5 | 98.0° | 22.3° |
| O | C7 | N1 | H1 | 173.0° | 178.4° |
| O | C7 | C6 | H6 | 143.1° | 141.8° |
| C7 | C6 | C17 | C18 | 79.8° | 39.2° |
| C7 | C6 | C17 | C5 | 119.6° | 120.3° |
| C7 | C6 | C17 | H6 | 117.5° | 119.4° |
| C7 | C6 | C5 | H6 | 119.2° | 119.5° |
| C7 | C6 | C17 | C3 | 95.6° | 140.9° |
| C7 | C6 | C5 | C4 | 118.9° | 171.6° |
| C6 | C7 | N1 | H1 | 9.5° | 1.6° |
| C7 | C6 | C5 | H4 | 1.8° | 68.6° |
| C7 | C6 | C5 | H5 | 120.5° | 51.7° |
| C15 | C14 | C13 | H8 | 179.3° | 180.0° |
| C | C18 | C17 | H13 | 180.0° | 179.9° |
| C | C18 | C17 | C6 | 173.6° | 179.8° |
| C | C18 | C17 | C3 | 1.8° | 0.2° |
| C18 | C | C1 | C2 | 3.1° | 0.0° |
| C18 | C | C1 | H12 | 176.9° | 179.9° |
| C17 | C18 | C | C1 | 1.4° | 0.1° |
| C18 | C17 | C6 | C3 | 175.4° | 179.9° |
| C18 | C17 | C6 | C5 | 160.6° | 159.5° |
| C18 | C17 | C3 | C2 | 3.4° | 0.2° |
| C18 | C17 | C3 | N | 174.5° | 179.6° |
| C18 | C17 | C6 | H6 | 37.7° | 80.3° |
| C | C1 | C2 | H12 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 1.5° | 0.1° |
| C | C1 | C2 | H11 | 178.5° | 180.0° |
| C1 | C | C18 | H13 | 178.6° | 180.0° |
| C17 | C6 | C5 | H6 | 123.3° | 120.2° |
| C6 | C17 | C3 | C2 | 172.1° | 179.7° |
| C6 | C17 | C3 | N | 10.0° | 0.4° |
| C17 | C6 | C5 | C4 | 1.3° | 51.3° |
| C17 | C6 | C5 | H4 | 119.4° | 171.2° |
| C17 | C6 | C5 | H5 | 121.9° | 68.5° |
| C6 | C17 | C18 | H13 | 6.4° | 0.1° |
| C5 | C6 | C17 | C3 | 24.0° | 20.6° |
| C6 | C5 | C4 | H4 | 120.7° | 119.8° |
| C6 | C5 | C4 | H5 | 120.7° | 119.9° |
| C6 | C5 | C4 | N | 37.7° | 63.2° |
| C6 | C5 | C4 | H2 | 158.0° | 177.3° |
| C6 | C5 | C4 | H3 | 82.6° | 56.4° |
| C6 | C5 | H4 | H5 | 118.0° | 120.3° |
| C17 | C3 | C2 | C1 | 1.7° | 0.2° |
| C17 | C3 | C2 | N | 177.8° | 179.9° |
| C17 | C3 | N | C4 | 31.5° | 13.4° |
| C3 | C17 | C6 | H6 | 146.9° | 99.7° |
| C17 | C3 | N | H10 | 152.7° | 166.4° |
| C17 | C3 | C2 | H11 | 178.3° | 179.9° |
| C3 | C17 | C18 | H13 | 178.2° | 180.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | N | 176.1° | 179.7° |
| C2 | C3 | N | C4 | 146.3° | 166.7° |
| C2 | C3 | N | H10 | 25.1° | 13.4° |
| C3 | C2 | C1 | H12 | 178.6° | 180.0° |
| C3 | N | C4 | C5 | 55.7° | 44.6° |
| C3 | N | C4 | H10 | 121.1° | 179.9° |
| C3 | N | C4 | H2 | 175.9° | 164.2° |
| C3 | N | C4 | H3 | 64.6° | 75.0° |
| N | C3 | C2 | H11 | 3.9° | 0.3° |
| C5 | C4 | N | H2 | 120.3° | 119.6° |
| C5 | C4 | N | H3 | 120.3° | 119.6° |
| C5 | C4 | H2 | H3 | 119.2° | 120.9° |
| C4 | C5 | H4 | H5 | 117.9° | 120.3° |
| C4 | C5 | C6 | H6 | 122.0° | 68.9° |
| C5 | C4 | N | H10 | 176.8° | 135.3° |
| N | C4 | H2 | H3 | 119.2° | 120.7° |
| N | C4 | C5 | H4 | 82.9° | 177.0° |
| N | C4 | C5 | H5 | 158.4° | 56.7° |
| H2 | C4 | C5 | H4 | 37.3° | 57.4° |
| H2 | C4 | C5 | H5 | 81.3° | 62.8° |
| H2 | C4 | N | H10 | 62.9° | 15.7° |
| H3 | C4 | C5 | H4 | 156.8° | 63.4° |
| H3 | C4 | C5 | H5 | 38.2° | 176.3° |
| H3 | C4 | N | H10 | 56.5° | 105.1° |
| H4 | C5 | C6 | H6 | 117.4° | 50.9° |
| H5 | C5 | C6 | H6 | 1.3° | 171.2° |
| H8 | C13 | C14 | H14 | 0.7° | 0.1° |
| H8 | C13 | C12 | H15 | 0.3° | 0.1° |
| H9 | C15 | C14 | H14 | 0.2° | 0.1° |
| H11 | C2 | C1 | H12 | 1.5° | 0.1° |
