AU2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C6 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C6 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| CL1 | C14 | sing | 1.74Å | 1.74Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| C16 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| N | H18 | sing | 1.01Å | 1.00Å | |
| N | H19 | sing | 1.01Å | 1.00Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 118.9° | 119.9° |
| C11 | C10 | C9 | 120.8° | 120.6° |
| C10 | C11 | H20 | 120.6° | 120.0° |
| C11 | C10 | H21 | 119.6° | 119.7° |
| C11 | C12 | N2 | 130.6° | 133.6° |
| C11 | C12 | C7 | 119.8° | 119.5° |
| C12 | C11 | H20 | 120.6° | 120.1° |
| C10 | C9 | C8 | 120.7° | 120.5° |
| C10 | C9 | H10 | 119.6° | 119.8° |
| C9 | C10 | H21 | 119.6° | 119.6° |
| C12 | N2 | C6 | 105.1° | 109.7° |
| N2 | C12 | C7 | 109.5° | 106.9° |
| N2 | C6 | C5 | 123.9° | 124.9° |
| N2 | C6 | N1 | 112.9° | 110.1° |
| C12 | C7 | C8 | 121.7° | 119.9° |
| C12 | C7 | N1 | 105.4° | 106.0° |
| C9 | C8 | C7 | 118.1° | 119.6° |
| C8 | C9 | H10 | 119.7° | 119.7° |
| C9 | C8 | H11 | 120.9° | 120.2° |
| C5 | C6 | N1 | 123.1° | 125.0° |
| C6 | C5 | C4 | 115.3° | 109.5° |
| C6 | C5 | H6 | 108.0° | 109.4° |
| C6 | C5 | H7 | 108.0° | 109.5° |
| C6 | N1 | C7 | 107.0° | 107.3° |
| C6 | N1 | H8 | 126.5° | 126.4° |
| C8 | C7 | N1 | 132.8° | 134.1° |
| C7 | C8 | H11 | 121.0° | 120.2° |
| C7 | N1 | H8 | 126.5° | 126.3° |
| C5 | C4 | N | 102.4° | 109.5° |
| C5 | C4 | H4 | 111.2° | 109.5° |
| C5 | C4 | H5 | 111.2° | 109.5° |
| C4 | C5 | H6 | 108.0° | 109.5° |
| C4 | C5 | H7 | 108.0° | 109.5° |
| C4 | N | C3 | 113.7° | 109.5° |
| N | C4 | H4 | 111.2° | 109.4° |
| N | C4 | H5 | 111.2° | 109.5° |
| C4 | N | H18 | 108.4° | 109.5° |
| C4 | N | H19 | 108.4° | 109.5° |
| N | C3 | C2 | 112.9° | 109.5° |
| N | C3 | H2 | 108.6° | 109.5° |
| N | C3 | H3 | 108.6° | 109.5° |
| C3 | N | H18 | 108.4° | 109.5° |
| C3 | N | H19 | 108.4° | 109.4° |
| CL1 | C14 | C13 | 118.1° | 120.1° |
| CL1 | C14 | C15 | 119.9° | 120.1° |
| C14 | C13 | C2 | 120.4° | 120.2° |
| C13 | C14 | C15 | 122.0° | 119.8° |
| C14 | C13 | H17 | 119.8° | 119.9° |
| C13 | C2 | C3 | 120.7° | 119.9° |
| C13 | C2 | C1 | 118.4° | 120.3° |
| C2 | C13 | H17 | 119.8° | 119.9° |
| C18 | C17 | C16 | 120.7° | 119.9° |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C17 | C18 | H15 | 119.8° | 120.0° |
| C18 | C17 | H16 | 119.7° | 120.1° |
| C17 | C16 | C15 | 120.8° | 120.1° |
| C17 | C16 | C21 | 118.3° | 119.8° |
| C16 | C17 | H16 | 119.6° | 120.0° |
| C3 | C2 | C1 | 120.8° | 119.9° |
| C2 | C3 | H2 | 108.6° | 109.4° |
| C2 | C3 | H3 | 108.6° | 109.5° |
| C14 | C15 | C | 116.4° | 119.7° |
| C14 | C15 | C16 | 122.6° | 120.1° |
| C2 | C1 | C | 120.4° | 120.1° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C18 | C19 | C20 | 119.7° | 120.2° |
| C18 | C19 | H14 | 120.1° | 119.9° |
| C19 | C18 | H15 | 119.9° | 119.9° |
| C | C15 | C16 | 120.9° | 120.1° |
| C15 | C | C1 | 122.4° | 119.9° |
| C15 | C | CL | 118.6° | 120.1° |
| C15 | C16 | C21 | 120.6° | 120.1° |
| C1 | C | CL | 119.1° | 120.1° |
| C | C1 | H1 | 119.8° | 120.0° |
| C16 | C21 | C20 | 120.8° | 119.9° |
| C16 | C21 | H12 | 119.6° | 120.1° |
| C19 | C20 | C21 | 120.2° | 120.1° |
| C19 | C20 | H13 | 119.9° | 119.9° |
| C20 | C19 | H14 | 120.2° | 119.8° |
| C20 | C21 | H12 | 119.6° | 120.1° |
| C21 | C20 | H13 | 119.9° | 120.0° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| H18 | N | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H20 | 180.0° | 179.9° |
| C11 | C10 | C9 | H21 | 180.0° | 180.0° |
| C10 | C11 | C12 | N2 | 178.8° | 180.0° |
| C10 | C11 | C12 | C7 | 0.1° | 0.1° |
| C11 | C10 | C9 | C8 | 0.4° | 0.3° |
| C11 | C10 | C9 | H10 | 179.6° | 179.9° |
| C12 | C11 | C10 | C9 | 0.6° | 0.0° |
| C11 | C12 | N2 | C7 | 179.0° | 179.8° |
| C11 | C12 | N2 | C6 | 179.1° | 180.0° |
| C11 | C12 | C7 | C8 | 0.5° | 0.0° |
| C11 | C12 | C7 | N1 | 179.0° | 179.9° |
| C12 | C11 | C10 | H21 | 179.4° | 180.0° |
| C10 | C9 | C8 | H10 | 180.0° | 179.5° |
| C10 | C9 | C8 | C7 | 0.3° | 0.4° |
| C10 | C9 | C8 | H11 | 179.8° | 179.7° |
| C9 | C10 | C11 | H20 | 179.5° | 179.9° |
| C12 | N2 | C6 | C5 | 178.3° | 180.0° |
| C12 | N2 | C6 | N1 | 0.3° | 0.3° |
| N2 | C12 | C7 | C8 | 179.7° | 179.9° |
| N2 | C12 | C7 | N1 | 0.2° | 0.0° |
| N2 | C12 | C11 | H20 | 1.1° | 0.0° |
| C6 | N2 | C12 | C7 | 0.1° | 0.2° |
| N2 | C6 | C5 | N1 | 178.4° | 179.7° |
| N2 | C6 | N1 | C7 | 0.4° | 0.2° |
| N2 | C6 | C5 | C4 | 161.1° | 55.3° |
| N2 | C6 | C5 | H6 | 78.1° | 175.3° |
| N2 | C6 | C5 | H7 | 40.2° | 64.7° |
| N2 | C6 | N1 | H8 | 179.6° | 179.7° |
| C12 | C7 | C8 | C9 | 0.7° | 0.3° |
| C12 | C7 | N1 | C6 | 0.3° | 0.1° |
| C12 | C7 | C8 | N1 | 179.4° | 179.9° |
| C12 | C7 | N1 | H8 | 179.7° | 179.8° |
| C12 | C7 | C8 | H11 | 179.3° | 179.8° |
| C7 | C12 | C11 | H20 | 179.9° | 179.8° |
| C9 | C8 | C7 | H11 | 180.0° | 179.9° |
| C9 | C8 | C7 | N1 | 178.6° | 179.9° |
| C8 | C9 | C10 | H21 | 179.6° | 179.7° |
| C5 | C6 | N1 | C7 | 178.2° | 180.0° |
| C6 | C5 | C4 | H6 | 120.9° | 120.0° |
| C6 | C5 | C4 | H7 | 120.9° | 120.0° |
| C6 | C5 | C4 | N | 178.3° | 180.0° |
| C6 | C5 | C4 | H4 | 62.9° | 60.0° |
| C6 | C5 | C4 | H5 | 59.4° | 60.0° |
| C6 | C5 | H6 | H7 | 117.4° | 120.0° |
| C5 | C6 | N1 | H8 | 1.8° | 0.0° |
| C6 | N1 | C7 | C8 | 179.8° | 180.0° |
| C6 | N1 | C7 | H8 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 20.5° | 125.0° |
| N1 | C6 | C5 | H6 | 100.4° | 5.0° |
| N1 | C6 | C5 | H7 | 141.3° | 115.0° |
| C8 | C7 | N1 | H8 | 0.2° | 0.0° |
| C7 | C8 | C9 | H10 | 179.7° | 180.0° |
| N1 | C7 | C8 | H11 | 1.3° | 0.0° |
| C5 | C4 | N | H4 | 118.9° | 120.0° |
| C5 | C4 | N | H5 | 118.9° | 120.1° |
| C5 | C4 | N | C3 | 159.6° | 180.0° |
| C5 | C4 | H4 | H5 | 123.3° | 120.0° |
| C4 | C5 | H6 | H7 | 117.3° | 120.0° |
| C5 | C4 | N | H18 | 39.0° | 59.9° |
| C5 | C4 | N | H19 | 79.8° | 60.0° |
| C4 | N | C3 | H18 | 120.6° | 120.1° |
| C4 | N | C3 | H19 | 120.6° | 120.0° |
| C4 | N | C3 | C2 | 179.8° | 180.0° |
| C4 | N | C3 | H2 | 59.2° | 60.0° |
| C4 | N | C3 | H3 | 59.7° | 60.0° |
| N | C4 | H4 | H5 | 123.3° | 119.9° |
| N | C4 | C5 | H6 | 57.4° | 60.0° |
| N | C4 | C5 | H7 | 60.8° | 60.0° |
| C4 | N | H18 | H19 | 118.1° | 120.0° |
| N | C3 | C2 | C13 | 118.7° | 90.0° |
| N | C3 | C2 | H2 | 120.5° | 120.0° |
| N | C3 | C2 | H3 | 120.5° | 120.0° |
| N | C3 | C2 | C1 | 63.0° | 90.0° |
| N | C3 | H2 | H3 | 118.4° | 120.0° |
| C3 | N | C4 | H4 | 81.5° | 60.0° |
| C3 | N | C4 | H5 | 40.7° | 59.9° |
| C3 | N | H18 | H19 | 118.1° | 119.9° |
| CL1 | C14 | C13 | C15 | 179.2° | 179.4° |
| CL1 | C14 | C13 | C2 | 178.1° | 179.7° |
| CL1 | C14 | C15 | C | 179.6° | 180.0° |
| CL1 | C14 | C15 | C16 | 2.3° | 0.1° |
| CL1 | C14 | C13 | H17 | 1.8° | 0.6° |
| C14 | C13 | C2 | H17 | 180.0° | 179.7° |
| C14 | C13 | C2 | C3 | 176.9° | 180.0° |
| C14 | C13 | C2 | C1 | 1.4° | 0.0° |
| C13 | C14 | C15 | C | 0.4° | 0.6° |
| C13 | C14 | C15 | C16 | 176.9° | 179.5° |
| C13 | C2 | C3 | C1 | 178.3° | 180.0° |
| C2 | C13 | C14 | C15 | 1.1° | 0.3° |
| C13 | C2 | C1 | C | 0.4° | 0.0° |
| C13 | C2 | C1 | H1 | 179.7° | 179.7° |
| C13 | C2 | C3 | H2 | 1.9° | 30.0° |
| C13 | C2 | C3 | H3 | 120.8° | 150.0° |
| C18 | C17 | C16 | H16 | 180.0° | 179.5° |
| C17 | C18 | C19 | H15 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 174.6° | 179.8° |
| C18 | C17 | C16 | C21 | 0.4° | 0.5° |
| C17 | C18 | C19 | C20 | 1.1° | 0.3° |
| C17 | C18 | C19 | H14 | 178.9° | 179.7° |
| C17 | C16 | C15 | C14 | 84.7° | 65.3° |
| C16 | C17 | C18 | C19 | 0.4° | 0.5° |
| C17 | C16 | C15 | C | 98.1° | 114.8° |
| C17 | C16 | C15 | C21 | 174.1° | 179.7° |
| C17 | C16 | C21 | C20 | 0.6° | 0.2° |
| C17 | C16 | C21 | H12 | 179.4° | 179.8° |
| C16 | C17 | C18 | H15 | 179.6° | 179.8° |
| C3 | C2 | C1 | C | 178.0° | 180.0° |
| C3 | C2 | C1 | H1 | 2.0° | 0.3° |
| C2 | C3 | H2 | H3 | 118.4° | 120.0° |
| C3 | C2 | C13 | H17 | 3.1° | 0.3° |
| C2 | C3 | N | H18 | 59.6° | 60.0° |
| C2 | C3 | N | H19 | 59.1° | 60.0° |
| C14 | C15 | C | C16 | 177.3° | 180.0° |
| C14 | C15 | C | C1 | 1.5° | 0.6° |
| C14 | C15 | C | CL | 177.1° | 179.4° |
| C14 | C15 | C16 | C21 | 101.2° | 115.0° |
| C15 | C14 | C13 | H17 | 178.9° | 180.0° |
| C2 | C1 | C | C15 | 1.2° | 0.2° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | CL | 177.4° | 179.7° |
| C1 | C2 | C3 | H2 | 176.4° | 150.0° |
| C1 | C2 | C3 | H3 | 57.5° | 30.0° |
| C1 | C2 | C13 | H17 | 178.6° | 179.7° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.9° | 0.0° |
| C18 | C19 | C20 | H13 | 179.1° | 180.0° |
| C19 | C18 | C17 | H16 | 179.6° | 180.0° |
| C15 | C | C1 | CL | 178.5° | 180.0° |
| C | C15 | C16 | C21 | 75.9° | 65.0° |
| C15 | C | C1 | H1 | 178.8° | 179.9° |
| C16 | C15 | C | C1 | 175.8° | 179.5° |
| C16 | C15 | C | CL | 5.6° | 0.5° |
| C15 | C16 | C21 | C20 | 174.8° | 180.0° |
| C15 | C16 | C21 | H12 | 5.2° | 0.0° |
| C15 | C16 | C17 | H16 | 5.4° | 0.2° |
| CL | C | C1 | H1 | 2.6° | 0.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.0° |
| C16 | C21 | C20 | H12 | 180.0° | 180.0° |
| C16 | C21 | C20 | H13 | 179.9° | 180.0° |
| C21 | C16 | C17 | H16 | 179.6° | 180.0° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | H12 | 179.9° | 180.0° |
| C20 | C19 | C18 | H15 | 178.9° | 180.0° |
| C21 | C20 | C19 | H14 | 179.1° | 180.0° |
| H2 | C3 | N | H18 | 179.9° | 180.0° |
| H2 | C3 | N | H19 | 61.4° | 60.0° |
| H3 | C3 | N | H18 | 60.9° | 60.0° |
| H3 | C3 | N | H19 | 179.6° | 180.0° |
| H4 | C4 | C5 | H6 | 176.2° | 60.0° |
| H4 | C4 | C5 | H7 | 58.0° | NaN° |
| H4 | C4 | N | H18 | 157.8° | 60.1° |
| H4 | C4 | N | H19 | 39.1° | 180.0° |
| H5 | C4 | C5 | H6 | 61.4° | 180.0° |
| H5 | C4 | C5 | H7 | 179.7° | 60.0° |
| H5 | C4 | N | H18 | 79.9° | 180.0° |
| H5 | C4 | N | H19 | 161.4° | 60.0° |
| H10 | C9 | C8 | H11 | 0.2° | 0.1° |
| H10 | C9 | C10 | H21 | 0.4° | 0.2° |
| H12 | C21 | C20 | H13 | 0.1° | 0.0° |
| H13 | C20 | C19 | H14 | 0.9° | 0.0° |
| H14 | C19 | C18 | H15 | 1.1° | 0.0° |
| H15 | C18 | C17 | H16 | 0.4° | 0.2° |
| H20 | C11 | C10 | H21 | 0.6° | 0.1° |
