8II
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.39Å | 1.37Å | |
| N1 | C1 | sing | 1.40Å | 1.41Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.48Å | |
| C3 | CL1 | sing | 1.74Å | 1.74Å | |
| C11 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | O1 | sing | 1.43Å | 1.41Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | N5 | sing | 1.39Å | 1.35Å | |
| C16 | N5 | sing | 1.46Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N3 | C7 | 116.0° | 121.0° |
| N3 | C9 | C10 | 123.6° | 119.3° |
| N3 | C9 | H5 | 118.2° | 120.3° |
| N3 | C7 | N1 | 115.7° | 119.2° |
| N3 | C7 | N2 | 124.6° | 121.7° |
| C5 | C6 | C1 | 120.8° | 119.9° |
| C6 | C5 | C4 | 120.5° | 120.1° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C5 | C6 | H4 | 119.6° | 120.0° |
| C6 | C1 | N1 | 118.0° | 120.1° |
| C6 | C1 | C2 | 118.9° | 119.9° |
| C1 | C6 | H4 | 119.6° | 120.0° |
| C9 | C10 | C8 | 116.6° | 118.5° |
| C10 | C9 | H5 | 118.2° | 120.3° |
| C9 | C10 | H6 | 121.7° | 120.9° |
| C7 | N1 | C1 | 132.0° | 120.0° |
| N1 | C7 | N2 | 119.7° | 119.1° |
| C7 | N1 | H9 | 114.0° | 120.0° |
| N1 | C1 | C2 | 123.1° | 120.1° |
| C1 | N1 | H9 | 114.0° | 120.0° |
| C5 | C4 | C3 | 118.5° | 120.1° |
| C5 | C4 | H1 | 120.7° | 120.0° |
| C4 | C5 | H3 | 119.7° | 119.9° |
| C7 | N2 | C8 | 117.8° | 120.6° |
| C1 | C2 | C3 | 118.7° | 119.9° |
| C1 | C2 | H10 | 120.7° | 120.1° |
| C10 | C8 | N2 | 121.4° | 118.9° |
| C10 | C8 | C11 | 121.7° | 120.6° |
| C8 | C10 | H6 | 121.7° | 120.7° |
| N2 | C8 | C11 | 116.9° | 120.5° |
| C4 | C3 | C2 | 122.5° | 120.1° |
| C4 | C3 | CL1 | 118.8° | 119.9° |
| C3 | C4 | H1 | 120.7° | 119.9° |
| C2 | C3 | CL1 | 118.7° | 120.0° |
| C3 | C2 | H10 | 120.7° | 120.0° |
| C8 | C11 | C13 | 121.1° | 120.8° |
| C8 | C11 | C14 | 120.8° | 120.9° |
| C13 | C11 | C14 | 118.1° | 118.3° |
| C11 | C13 | C12 | 119.4° | 119.2° |
| C11 | C13 | H8 | 120.3° | 120.5° |
| C11 | C14 | C15 | 119.1° | 119.0° |
| C11 | C14 | H2 | 120.5° | 120.5° |
| C13 | C12 | N4 | 123.5° | 121.0° |
| C13 | C12 | H7 | 118.3° | 119.5° |
| C12 | C13 | H8 | 120.3° | 120.4° |
| C14 | C15 | N4 | 122.2° | 120.7° |
| C14 | C15 | N5 | 121.9° | 119.7° |
| C15 | C14 | H2 | 120.5° | 120.5° |
| C17 | C18 | O1 | 111.8° | 109.5° |
| C18 | C17 | C16 | 113.0° | 109.5° |
| C18 | C17 | H14 | 108.6° | 109.5° |
| C18 | C17 | H15 | 108.6° | 109.5° |
| C17 | C18 | H16 | 108.8° | 109.5° |
| C17 | C18 | H17 | 108.9° | 109.4° |
| O1 | C18 | H16 | 108.9° | 109.5° |
| O1 | C18 | H17 | 108.9° | 109.5° |
| C18 | O1 | H18 | 109.5° | 114.0° |
| C17 | C16 | N5 | 112.4° | 109.5° |
| C17 | C16 | H12 | 108.7° | 109.4° |
| C17 | C16 | H13 | 108.7° | 109.5° |
| C16 | C17 | H14 | 108.6° | 109.4° |
| C16 | C17 | H15 | 108.6° | 109.5° |
| C12 | N4 | C15 | 117.7° | 121.9° |
| N4 | C12 | H7 | 118.3° | 119.5° |
| N4 | C15 | N5 | 115.9° | 119.6° |
| C15 | N5 | C16 | 124.8° | 120.0° |
| C15 | N5 | H11 | 105.5° | 120.0° |
| C16 | N5 | H11 | 105.5° | 120.0° |
| N5 | C16 | H12 | 108.7° | 109.5° |
| N5 | C16 | H13 | 108.7° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H14 | C17 | H15 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C9 | C10 | H5 | 180.0° | 179.1° |
| C9 | N3 | C7 | N1 | 179.8° | 179.7° |
| C9 | N3 | C7 | N2 | 0.1° | 0.0° |
| N3 | C9 | C10 | C8 | 0.0° | 0.8° |
| N3 | C9 | C10 | H6 | 180.0° | 179.1° |
| C7 | N3 | C9 | C10 | 0.3° | 0.6° |
| N3 | C7 | N1 | N2 | 179.7° | 179.7° |
| N3 | C7 | N1 | C1 | 176.0° | 5.8° |
| N3 | C7 | N2 | C8 | 0.8° | 0.3° |
| C7 | N3 | C9 | H5 | 179.7° | 179.7° |
| N3 | C7 | N1 | H9 | 3.9° | 174.2° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | N1 | 179.4° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.3° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H1 | 179.5° | 179.8° |
| C6 | C1 | N1 | C7 | 160.7° | 146.5° |
| C6 | C1 | N1 | C2 | 179.7° | 179.8° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.5° |
| C1 | C6 | C5 | H3 | 179.1° | 180.0° |
| C6 | C1 | N1 | H9 | 19.4° | 33.6° |
| C6 | C1 | C2 | H10 | 179.5° | 180.0° |
| C9 | C10 | C8 | H6 | 180.0° | 180.0° |
| C9 | C10 | C8 | N2 | 0.7° | 0.6° |
| C9 | C10 | C8 | C11 | 178.6° | 179.5° |
| C7 | N1 | C1 | H9 | 180.0° | 179.9° |
| C7 | N1 | C1 | C2 | 19.0° | 33.7° |
| N1 | C7 | N2 | C8 | 179.6° | 180.0° |
| C1 | N1 | C7 | N2 | 4.3° | 174.4° |
| N1 | C1 | C2 | C3 | 179.9° | 179.7° |
| N1 | C1 | C6 | H4 | 0.6° | 0.0° |
| N1 | C1 | C2 | H10 | 0.1° | 0.2° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | CL1 | 179.8° | 179.7° |
| C4 | C5 | C6 | H4 | 179.1° | 180.0° |
| C7 | N2 | C8 | C10 | 1.1° | 0.0° |
| C7 | N2 | C8 | C11 | 179.0° | 180.0° |
| N2 | C7 | N1 | H9 | 175.7° | 5.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H10 | 180.0° | 179.5° |
| C1 | C2 | C3 | CL1 | 179.8° | 179.5° |
| C2 | C1 | C6 | H4 | 179.1° | 179.7° |
| C2 | C1 | N1 | H9 | 161.0° | 146.2° |
| C10 | C8 | N2 | C11 | 177.9° | 180.0° |
| C10 | C8 | C11 | C13 | 8.2° | 5.0° |
| C10 | C8 | C11 | C14 | 169.8° | 175.0° |
| C8 | C10 | C9 | H5 | 179.9° | 180.0° |
| N2 | C8 | C11 | C13 | 173.8° | 175.0° |
| N2 | C8 | C11 | C14 | 8.1° | 5.0° |
| N2 | C8 | C10 | H6 | 179.3° | 179.4° |
| C4 | C3 | C2 | CL1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H3 | 179.5° | 180.0° |
| C4 | C3 | C2 | H10 | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C8 | C11 | C13 | C14 | 178.1° | 180.0° |
| C8 | C11 | C13 | C12 | 178.8° | 180.0° |
| C8 | C11 | C14 | C15 | 178.8° | 180.0° |
| C8 | C11 | C14 | H2 | 1.2° | 0.2° |
| C11 | C8 | C10 | H6 | 1.4° | 0.6° |
| C8 | C11 | C13 | H8 | 1.2° | 0.1° |
| CL1 | C3 | C4 | H1 | 0.2° | 0.0° |
| CL1 | C3 | C2 | H10 | 0.2° | 0.0° |
| C11 | C13 | C12 | H8 | 180.0° | 179.9° |
| C13 | C11 | C14 | C15 | 0.7° | 0.1° |
| C11 | C13 | C12 | N4 | 0.4° | 0.2° |
| C13 | C11 | C14 | H2 | 179.3° | 179.7° |
| C11 | C13 | C12 | H7 | 179.6° | 179.7° |
| C14 | C11 | C13 | C12 | 0.7° | 0.1° |
| C11 | C14 | C15 | H2 | 180.0° | 179.8° |
| C11 | C14 | C15 | N4 | 0.3° | 0.2° |
| C11 | C14 | C15 | N5 | 179.4° | 179.7° |
| C14 | C11 | C13 | H8 | 179.3° | 180.0° |
| C13 | C12 | N4 | H7 | 180.0° | 179.5° |
| C13 | C12 | N4 | C15 | 0.0° | 0.5° |
| C14 | C15 | N4 | C12 | 0.0° | 0.5° |
| C14 | C15 | N4 | N5 | 179.8° | 179.9° |
| C14 | C15 | N5 | C16 | 0.2° | 0.0° |
| C14 | C15 | N5 | H11 | 122.2° | 179.9° |
| C17 | C18 | O1 | H16 | 120.3° | 120.0° |
| C17 | C18 | O1 | H17 | 120.4° | 119.9° |
| C18 | C17 | C16 | H14 | 120.6° | 120.0° |
| C18 | C17 | C16 | H15 | 120.5° | 120.0° |
| C18 | C17 | C16 | N5 | 177.1° | 180.0° |
| C18 | C17 | C16 | H12 | 62.4° | 60.0° |
| C18 | C17 | C16 | H13 | 56.7° | 60.0° |
| C18 | C17 | H14 | H15 | 118.4° | 120.0° |
| C17 | C18 | H16 | H17 | 118.9° | 119.9° |
| C17 | C18 | O1 | H18 | 180.0° | 180.0° |
| O1 | C18 | C17 | C16 | 69.5° | 180.0° |
| O1 | C18 | C17 | H14 | 51.0° | 60.0° |
| O1 | C18 | C17 | H15 | 169.9° | 60.0° |
| O1 | C18 | H16 | H17 | 118.9° | 120.1° |
| C17 | C16 | N5 | C15 | 64.3° | 180.0° |
| C17 | C16 | N5 | H12 | 120.4° | 120.0° |
| C17 | C16 | N5 | H13 | 120.4° | 120.0° |
| C17 | C16 | N5 | H11 | 57.7° | 0.0° |
| C17 | C16 | H12 | H13 | 118.7° | 120.0° |
| C16 | C17 | H14 | H15 | 118.4° | 120.0° |
| C16 | C17 | C18 | H16 | 50.8° | 60.0° |
| C16 | C17 | C18 | H17 | 170.1° | 60.0° |
| C12 | N4 | C15 | N5 | 179.8° | 179.4° |
| N4 | C12 | C13 | H8 | 179.6° | 179.7° |
| N4 | C15 | N5 | C16 | 179.9° | 179.9° |
| N4 | C15 | C14 | H2 | 179.7° | 180.0° |
| C15 | N4 | C12 | H7 | 180.0° | 180.0° |
| N4 | C15 | N5 | H11 | 58.0° | 0.0° |
| C15 | N5 | C16 | H11 | 122.0° | 179.9° |
| N5 | C15 | C14 | H2 | 0.6° | 0.1° |
| C15 | N5 | C16 | H12 | 56.1° | 60.0° |
| C15 | N5 | C16 | H13 | 175.2° | 60.0° |
| N5 | C16 | H12 | H13 | 118.7° | 120.0° |
| N5 | C16 | C17 | H14 | 56.6° | 60.0° |
| N5 | C16 | C17 | H15 | 62.4° | 60.0° |
| H1 | C4 | C5 | H3 | 0.5° | 0.2° |
| H3 | C5 | C6 | H4 | 0.9° | 0.0° |
| H5 | C9 | C10 | H6 | 0.0° | 0.0° |
| H7 | C12 | C13 | H8 | 0.4° | 0.2° |
| H11 | N5 | C16 | H12 | 178.1° | 120.0° |
| H11 | N5 | C16 | H13 | 62.7° | 120.1° |
| H12 | C16 | C17 | H14 | 177.0° | 179.9° |
| H12 | C16 | C17 | H15 | 58.1° | 60.1° |
| H13 | C16 | C17 | H14 | 63.9° | 60.0° |
| H13 | C16 | C17 | H15 | 177.2° | 180.0° |
| H14 | C17 | C18 | H16 | 171.4° | 179.9° |
| H14 | C17 | C18 | H17 | 69.4° | 60.0° |
| H15 | C17 | C18 | H16 | 69.7° | 60.1° |
| H15 | C17 | C18 | H17 | 49.6° | 180.0° |
| H16 | C18 | O1 | H18 | 59.6° | 60.0° |
| H17 | C18 | O1 | H18 | 59.7° | 60.0° |
