6CI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | sing | 1.47Å | 1.43Å | |
| O1 | C6 | doub | 1.22Å | 1.24Å | |
| N2 | C6 | sing | 1.35Å | 1.43Å | |
| N2 | C7 | sing | 1.46Å | 1.46Å | |
| C6 | C1 | sing | 1.48Å | 1.55Å | |
| C2 | C1 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.35Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.51Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
| C10 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| N3 | C11 | doub | 1.33Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.47Å | 1.46Å | Aromatic |
| C22 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C21 | sing | 1.36Å | 1.46Å | |
| C11 | N4 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.53Å | |
| C15 | C14 | doub | 1.36Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| N4 | C14 | sing | 1.37Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | O2 | sing | 1.36Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C6 | 119.1° | 120.0° |
| C8 | N2 | C7 | 118.8° | 120.0° |
| N2 | C8 | H5 | 109.5° | 109.4° |
| N2 | C8 | H6 | 109.5° | 109.5° |
| N2 | C8 | H7 | 109.4° | 109.4° |
| O1 | C6 | N2 | 119.3° | 120.0° |
| O1 | C6 | C1 | 118.5° | 120.0° |
| C6 | N2 | C7 | 122.1° | 120.0° |
| N2 | C6 | C1 | 122.2° | 120.0° |
| N2 | C7 | H2 | 109.5° | 109.5° |
| N2 | C7 | H3 | 109.4° | 109.5° |
| N2 | C7 | H4 | 109.4° | 109.5° |
| C6 | C1 | C2 | 121.4° | 120.5° |
| C6 | C1 | C5 | 118.7° | 120.4° |
| C1 | C2 | N1 | 120.9° | 120.8° |
| C2 | C1 | C5 | 119.9° | 119.1° |
| C1 | C2 | H15 | 119.6° | 119.6° |
| C2 | N1 | C3 | 121.3° | 122.0° |
| N1 | C2 | H15 | 119.5° | 119.6° |
| C1 | C5 | C4 | 117.2° | 118.1° |
| C1 | C5 | H1 | 121.4° | 121.0° |
| N1 | C3 | C4 | 121.2° | 120.9° |
| N1 | C3 | H16 | 119.4° | 119.6° |
| C5 | C4 | C3 | 119.5° | 119.1° |
| C5 | C4 | C9 | 118.9° | 120.5° |
| C4 | C5 | H1 | 121.4° | 120.9° |
| C3 | C4 | C9 | 121.6° | 120.5° |
| C4 | C3 | H16 | 119.4° | 119.5° |
| C4 | C9 | C10 | 120.5° | 120.4° |
| C4 | C9 | C13 | 119.9° | 120.5° |
| C10 | C9 | C13 | 119.6° | 119.1° |
| C9 | C10 | N3 | 120.6° | 121.4° |
| C9 | C10 | H8 | 119.7° | 119.3° |
| C9 | C13 | C12 | 117.4° | 118.0° |
| C9 | C13 | H9 | 121.3° | 121.0° |
| C10 | N3 | C11 | 122.7° | 121.8° |
| N3 | C10 | H8 | 119.7° | 119.3° |
| C13 | C12 | C11 | 120.0° | 119.6° |
| C13 | C12 | C15 | 133.5° | 134.1° |
| C12 | C13 | H9 | 121.3° | 121.0° |
| N3 | C11 | C12 | 119.7° | 120.0° |
| N3 | C11 | N4 | 131.9° | 132.8° |
| C11 | C12 | C15 | 106.5° | 106.2° |
| C12 | C11 | N4 | 108.4° | 107.2° |
| C12 | C15 | C16 | 127.8° | 126.7° |
| C12 | C15 | C14 | 105.2° | 106.5° |
| C22 | O3 | C21 | 115.7° | 117.0° |
| O3 | C22 | H12 | 109.5° | 109.4° |
| O3 | C22 | H13 | 109.5° | 109.5° |
| O3 | C22 | H14 | 109.5° | 109.5° |
| O3 | C21 | C20 | 119.3° | 120.0° |
| O3 | C21 | C16 | 120.8° | 120.0° |
| C11 | N4 | C14 | 110.8° | 110.3° |
| C11 | N4 | H17 | 124.6° | 124.9° |
| C20 | C21 | C16 | 119.9° | 119.9° |
| C21 | C20 | C19 | 120.1° | 120.1° |
| C21 | C20 | H11 | 120.0° | 119.9° |
| C21 | C16 | C15 | 122.0° | 120.1° |
| C21 | C16 | C17 | 119.9° | 119.7° |
| C20 | C19 | C18 | 119.9° | 120.3° |
| C19 | C20 | H11 | 119.9° | 120.0° |
| C20 | C19 | H19 | 120.1° | 119.8° |
| C16 | C15 | C14 | 127.0° | 126.7° |
| C15 | C16 | C17 | 118.2° | 120.1° |
| C15 | C14 | N4 | 109.1° | 109.8° |
| C15 | C14 | H18 | 125.5° | 125.2° |
| C16 | C17 | C18 | 120.1° | 119.9° |
| C16 | C17 | H10 | 120.0° | 120.1° |
| C14 | N4 | H17 | 124.6° | 124.9° |
| N4 | C14 | H18 | 125.4° | 125.1° |
| C19 | C18 | C17 | 120.2° | 120.1° |
| C19 | C18 | O2 | 120.1° | 120.0° |
| C18 | C19 | H19 | 120.1° | 119.9° |
| C17 | C18 | O2 | 119.7° | 119.9° |
| C18 | C17 | H10 | 120.0° | 120.0° |
| C18 | O2 | H20 | 109.5° | 114.0° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H4 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H7 | 109.4° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.4° | 109.6° |
| H12 | C22 | H14 | 109.5° | 109.4° |
| H13 | C22 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N2 | C6 | O1 | 0.6° | 5.7° |
| C8 | N2 | C6 | C7 | 179.4° | 179.9° |
| C8 | N2 | C6 | C1 | 179.7° | 174.3° |
| C8 | N2 | C7 | H2 | 180.0° | 90.0° |
| C8 | N2 | C7 | H3 | 60.0° | 150.0° |
| C8 | N2 | C7 | H4 | 60.0° | 30.0° |
| N2 | C8 | H5 | H6 | 120.0° | 120.1° |
| N2 | C8 | H5 | H7 | 120.0° | 119.9° |
| N2 | C8 | H6 | H7 | 120.0° | 120.0° |
| O1 | C6 | N2 | C1 | 179.1° | 180.0° |
| O1 | C6 | N2 | C7 | 180.0° | 174.4° |
| O1 | C6 | C1 | C2 | 68.2° | 30.1° |
| O1 | C6 | C1 | C5 | 110.8° | 149.8° |
| N2 | C6 | C1 | C2 | 112.7° | 149.8° |
| N2 | C6 | C1 | C5 | 68.4° | 30.2° |
| C6 | N2 | C7 | H2 | 0.6° | 89.9° |
| C6 | N2 | C7 | H3 | 119.4° | 30.1° |
| C6 | N2 | C7 | H4 | 120.6° | 150.1° |
| C6 | N2 | C8 | H5 | 180.0° | 0.1° |
| C6 | N2 | C8 | H6 | 60.0° | 120.0° |
| C6 | N2 | C8 | H7 | 60.0° | 120.0° |
| C7 | N2 | C6 | C1 | 0.8° | 5.6° |
| N2 | C7 | H2 | H3 | 120.0° | 120.0° |
| N2 | C7 | H2 | H4 | 120.0° | 120.0° |
| N2 | C7 | H3 | H4 | 120.0° | 120.1° |
| C7 | N2 | C8 | H5 | 0.6° | 180.0° |
| C7 | N2 | C8 | H6 | 119.4° | 60.0° |
| C7 | N2 | C8 | H7 | 120.5° | 60.1° |
| C6 | C1 | C2 | C5 | 178.9° | 180.0° |
| C6 | C1 | C2 | N1 | 179.8° | 180.0° |
| C6 | C1 | C5 | C4 | 179.8° | 180.0° |
| C6 | C1 | C5 | H1 | 0.2° | 0.0° |
| C6 | C1 | C2 | H15 | 0.2° | 0.0° |
| C1 | C2 | N1 | H15 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 0.5° | 0.0° |
| C2 | C1 | C5 | C4 | 0.8° | 0.1° |
| C2 | C1 | C5 | H1 | 179.2° | 180.0° |
| N1 | C2 | C1 | C5 | 0.9° | 0.1° |
| C2 | N1 | C3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C3 | H16 | 179.9° | 180.0° |
| C1 | C5 | C4 | H1 | 180.0° | 179.9° |
| C1 | C5 | C4 | C3 | 0.4° | 0.0° |
| C1 | C5 | C4 | C9 | 179.8° | 180.0° |
| C5 | C1 | C2 | H15 | 179.1° | 180.0° |
| N1 | C3 | C4 | C5 | 0.1° | 0.0° |
| N1 | C3 | C4 | H16 | 180.0° | 180.0° |
| N1 | C3 | C4 | C9 | 179.9° | 180.0° |
| C3 | N1 | C2 | H15 | 179.5° | 180.0° |
| C5 | C4 | C3 | C9 | 179.8° | 180.0° |
| C5 | C4 | C9 | C10 | 38.6° | 0.1° |
| C5 | C4 | C9 | C13 | 141.2° | 180.0° |
| C5 | C4 | C3 | H16 | 180.0° | 180.0° |
| C3 | C4 | C9 | C10 | 141.6° | 180.0° |
| C3 | C4 | C9 | C13 | 38.6° | 0.0° |
| C3 | C4 | C5 | H1 | 179.6° | 180.0° |
| C4 | C9 | C10 | C13 | 179.8° | 180.0° |
| C4 | C9 | C10 | N3 | 179.9° | 180.0° |
| C4 | C9 | C13 | C12 | 179.7° | 180.0° |
| C9 | C4 | C5 | H1 | 0.2° | 0.1° |
| C4 | C9 | C10 | H8 | 0.1° | 0.1° |
| C4 | C9 | C13 | H9 | 0.2° | 0.0° |
| C9 | C4 | C3 | H16 | 0.2° | 0.0° |
| C9 | C10 | N3 | H8 | 180.0° | 179.9° |
| C10 | C9 | C13 | C12 | 0.5° | 0.0° |
| C9 | C10 | N3 | C11 | 0.0° | 0.1° |
| C10 | C9 | C13 | H9 | 179.5° | 180.0° |
| C13 | C9 | C10 | N3 | 0.4° | 0.1° |
| C9 | C13 | C12 | H9 | 180.0° | 180.0° |
| C9 | C13 | C12 | C11 | 0.3° | 0.0° |
| C9 | C13 | C12 | C15 | 179.5° | 179.9° |
| C13 | C9 | C10 | H8 | 179.6° | 180.0° |
| C10 | N3 | C11 | C12 | 0.1° | 0.0° |
| C10 | N3 | C11 | N4 | 179.9° | 180.0° |
| C13 | C12 | C11 | N3 | 0.0° | 0.0° |
| C13 | C12 | C11 | C15 | 179.8° | 179.9° |
| C13 | C12 | C11 | N4 | 179.8° | 179.9° |
| C13 | C12 | C15 | C16 | 0.4° | 0.1° |
| C13 | C12 | C15 | C14 | 179.8° | 179.9° |
| N3 | C11 | C12 | N4 | 179.8° | 180.0° |
| N3 | C11 | C12 | C15 | 179.8° | 180.0° |
| N3 | C11 | N4 | C14 | 180.0° | 180.0° |
| C11 | N3 | C10 | H8 | 180.0° | 180.0° |
| N3 | C11 | N4 | H17 | 0.0° | 0.0° |
| C11 | C12 | C15 | C16 | 179.7° | 180.0° |
| C11 | C12 | C15 | C14 | 0.4° | 0.0° |
| C12 | C11 | N4 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H9 | 179.7° | 180.0° |
| C12 | C11 | N4 | H17 | 179.7° | 180.0° |
| C15 | C12 | C11 | N4 | 0.4° | 0.0° |
| C12 | C15 | C16 | C21 | 51.7° | 65.0° |
| C12 | C15 | C16 | C14 | 179.2° | 180.0° |
| C12 | C15 | C16 | C17 | 128.6° | 115.1° |
| C12 | C15 | C14 | N4 | 0.2° | 0.0° |
| C15 | C12 | C13 | H9 | 0.5° | 0.1° |
| C12 | C15 | C14 | H18 | 179.8° | 180.0° |
| C22 | O3 | C21 | C20 | 12.9° | 0.0° |
| C22 | O3 | C21 | C16 | 167.2° | 179.2° |
| O3 | C22 | H12 | H13 | 120.0° | 120.0° |
| O3 | C22 | H12 | H14 | 120.0° | 119.9° |
| O3 | C22 | H13 | H14 | 120.0° | 120.0° |
| O3 | C21 | C20 | C16 | 179.9° | 179.2° |
| O3 | C21 | C20 | C19 | 179.9° | 180.0° |
| O3 | C21 | C16 | C15 | 0.4° | 0.2° |
| O3 | C21 | C16 | C17 | 179.9° | 179.8° |
| O3 | C21 | C20 | H11 | 0.1° | 0.6° |
| C21 | O3 | C22 | H12 | 180.0° | 60.1° |
| C21 | O3 | C22 | H13 | 60.0° | 60.0° |
| C21 | O3 | C22 | H14 | 60.0° | 180.0° |
| C11 | N4 | C14 | C15 | 0.0° | 0.0° |
| C11 | N4 | C14 | H17 | 180.0° | 180.0° |
| C11 | N4 | C14 | H18 | 180.0° | 180.0° |
| C21 | C20 | C19 | H11 | 180.0° | 179.4° |
| C20 | C21 | C16 | C15 | 179.7° | 179.5° |
| C20 | C21 | C16 | C17 | 0.0° | 0.6° |
| C21 | C20 | C19 | C18 | 0.0° | 0.6° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.8° |
| C21 | C16 | C15 | C17 | 179.7° | 180.0° |
| C21 | C16 | C15 | C14 | 129.0° | 115.0° |
| C21 | C16 | C17 | C18 | 0.2° | 0.1° |
| C21 | C16 | C17 | H10 | 179.8° | 179.7° |
| C16 | C21 | C20 | H11 | 179.9° | 179.8° |
| C20 | C19 | C18 | H19 | 180.0° | 179.5° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | O2 | 179.7° | 180.0° |
| C16 | C15 | C14 | N4 | 179.6° | 180.0° |
| C15 | C16 | C17 | C18 | 179.5° | 180.0° |
| C15 | C16 | C17 | H10 | 0.5° | 0.3° |
| C16 | C15 | C14 | H18 | 0.4° | 0.0° |
| C14 | C15 | C16 | C17 | 50.6° | 65.0° |
| C15 | C14 | N4 | H18 | 180.0° | 180.0° |
| C15 | C14 | N4 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C16 | C17 | C18 | H10 | 180.0° | 179.8° |
| C16 | C17 | C18 | O2 | 179.5° | 179.8° |
| C19 | C18 | C17 | O2 | 179.9° | 180.0° |
| C19 | C18 | C17 | H10 | 179.7° | 180.0° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C19 | C18 | O2 | H20 | 180.0° | 89.9° |
| C17 | C18 | C19 | H19 | 179.8° | 179.5° |
| C17 | C18 | O2 | H20 | 0.2° | 90.1° |
| O2 | C18 | C17 | H10 | 0.5° | 0.0° |
| O2 | C18 | C19 | H19 | 0.3° | 0.5° |
| H2 | C7 | H3 | H4 | 120.0° | 119.9° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H11 | C20 | C19 | H19 | 0.0° | 0.6° |
| H12 | C22 | H13 | H14 | 120.0° | 120.0° |
| H17 | N4 | C14 | H18 | 0.0° | 0.0° |
