AUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C14 | sing | 1.74Å | 1.73Å | |
| C14 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| C9 | CL | sing | 1.74Å | 1.73Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.7° | 109.5° |
| C | C1 | H9 | 108.1° | 109.5° |
| C | C1 | H10 | 108.2° | 109.4° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C1 | C2 | C7 | 120.1° | 120.1° |
| C2 | C1 | H9 | 108.2° | 109.5° |
| C2 | C1 | H10 | 108.2° | 109.5° |
| N | C12 | C11 | 110.8° | 109.5° |
| N | C12 | H1 | 109.1° | 109.5° |
| N | C12 | H2 | 109.2° | 109.4° |
| C12 | N | H11 | 109.5° | 111.0° |
| C12 | N | H12 | 109.5° | 111.0° |
| C12 | C11 | C13 | 120.4° | 119.9° |
| C12 | C11 | C10 | 121.1° | 119.8° |
| C11 | C12 | H1 | 109.2° | 109.5° |
| C11 | C12 | H2 | 109.1° | 109.5° |
| C3 | C2 | C7 | 119.3° | 119.8° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C3 | H4 | 119.6° | 119.9° |
| C2 | C7 | C8 | 122.2° | 120.1° |
| C2 | C7 | C6 | 119.1° | 119.8° |
| C11 | C13 | C14 | 120.4° | 120.1° |
| C13 | C11 | C10 | 118.4° | 120.3° |
| C11 | C13 | H3 | 119.8° | 119.9° |
| C13 | C14 | CL1 | 118.3° | 120.1° |
| C13 | C14 | C8 | 122.2° | 119.9° |
| C14 | C13 | H3 | 119.8° | 119.9° |
| C11 | C10 | C9 | 120.4° | 120.1° |
| C11 | C10 | H5 | 119.8° | 119.9° |
| CL1 | C14 | C8 | 119.5° | 120.1° |
| C14 | C8 | C9 | 116.2° | 119.7° |
| C14 | C8 | C7 | 122.3° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C4 | C3 | H4 | 119.7° | 119.9° |
| C3 | C4 | H7 | 120.0° | 119.8° |
| C10 | C9 | C8 | 122.4° | 119.9° |
| C10 | C9 | CL | 118.6° | 120.1° |
| C9 | C10 | H5 | 119.8° | 120.0° |
| C9 | C8 | C7 | 121.5° | 120.1° |
| C8 | C9 | CL | 119.0° | 120.0° |
| C8 | C7 | C6 | 118.6° | 120.1° |
| C7 | C6 | C5 | 120.6° | 119.9° |
| C7 | C6 | H6 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.2° |
| C5 | C4 | H7 | 119.9° | 119.9° |
| C4 | C5 | H8 | 119.9° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| C6 | C5 | H8 | 119.9° | 119.9° |
| H1 | C12 | H2 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | N | H12 | 109.5° | 111.0° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.4° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H9 | 120.7° | 120.0° |
| C | C1 | C2 | H10 | 120.8° | 120.0° |
| C | C1 | C2 | C3 | 81.7° | 95.0° |
| C | C1 | C2 | C7 | 99.4° | 85.0° |
| C | C1 | H9 | H10 | 117.6° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C2 | C3 | C7 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 178.8° | 180.0° |
| C1 | C2 | C7 | C8 | 3.2° | 0.3° |
| C1 | C2 | C7 | C6 | 179.4° | 179.5° |
| C1 | C2 | C3 | H4 | 1.1° | 0.2° |
| C2 | C1 | H9 | H10 | 117.7° | 120.0° |
| C2 | C1 | C | H14 | 180.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 60.0° |
| C2 | C1 | C | H16 | 60.0° | 180.0° |
| N | C12 | C11 | H1 | 120.2° | 120.0° |
| N | C12 | C11 | H2 | 120.2° | 119.9° |
| N | C12 | C11 | C13 | 136.2° | 90.0° |
| N | C12 | C11 | C10 | 46.3° | 90.1° |
| N | C12 | H1 | H2 | 119.4° | 119.9° |
| C12 | N | H11 | H12 | 120.0° | 124.0° |
| C12 | C11 | C13 | C10 | 177.6° | 179.9° |
| C12 | C11 | C13 | C14 | 176.3° | 179.9° |
| C12 | C11 | C10 | C9 | 176.4° | 179.9° |
| C11 | C12 | H1 | H2 | 119.4° | 120.1° |
| C12 | C11 | C13 | H3 | 3.8° | 0.3° |
| C12 | C11 | C10 | H5 | 3.6° | 0.1° |
| C11 | C12 | N | H11 | 180.0° | 180.0° |
| C11 | C12 | N | H12 | 60.0° | 56.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | C7 | C8 | 175.8° | 179.7° |
| C3 | C2 | C7 | C6 | 0.5° | 0.5° |
| C2 | C3 | C4 | C5 | 0.4° | 0.4° |
| C2 | C3 | C4 | H7 | 179.6° | 179.8° |
| C3 | C2 | C1 | H9 | 157.6° | 25.0° |
| C3 | C2 | C1 | H10 | 39.1° | 145.0° |
| C2 | C7 | C8 | C14 | 96.0° | 89.2° |
| C7 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C7 | C8 | C9 | 85.4° | 90.8° |
| C2 | C7 | C8 | C6 | 176.3° | 179.2° |
| C2 | C7 | C6 | C5 | 0.8° | 0.8° |
| C7 | C2 | C3 | H4 | 179.9° | 179.8° |
| C2 | C7 | C6 | H6 | 179.2° | 179.2° |
| C7 | C2 | C1 | H9 | 21.4° | 155.0° |
| C7 | C2 | C1 | H10 | 139.9° | 35.0° |
| C11 | C13 | C14 | H3 | 180.0° | 179.8° |
| C11 | C13 | C14 | CL1 | 179.4° | 180.0° |
| C11 | C13 | C14 | C8 | 0.3° | 0.0° |
| C13 | C11 | C10 | C9 | 1.1° | 0.0° |
| C13 | C11 | C12 | H1 | 16.0° | 150.0° |
| C13 | C11 | C12 | H2 | 103.6° | 29.9° |
| C13 | C11 | C10 | H5 | 178.8° | 180.0° |
| C14 | C13 | C11 | C10 | 1.4° | 0.0° |
| C13 | C14 | CL1 | C8 | 179.7° | 179.9° |
| C13 | C14 | C8 | C9 | 0.9° | 0.1° |
| C13 | C14 | C8 | C7 | 177.9° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | CL | 179.4° | 180.0° |
| C10 | C11 | C12 | H1 | 166.5° | 29.9° |
| C10 | C11 | C12 | H2 | 73.9° | 150.0° |
| C10 | C11 | C13 | H3 | 178.6° | 179.8° |
| CL1 | C14 | C8 | C9 | 179.4° | 180.0° |
| CL1 | C14 | C8 | C7 | 1.9° | 0.0° |
| CL1 | C14 | C13 | H3 | 0.6° | 0.2° |
| C14 | C8 | C9 | C10 | 1.1° | 0.1° |
| C14 | C8 | C9 | C7 | 178.7° | 180.0° |
| C14 | C8 | C9 | CL | 178.4° | 180.0° |
| C14 | C8 | C7 | C6 | 87.7° | 90.0° |
| C8 | C14 | C13 | H3 | 179.6° | 179.8° |
| C3 | C4 | C5 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H8 | 179.9° | 180.0° |
| C10 | C9 | C8 | CL | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 177.7° | 180.0° |
| C9 | C8 | C7 | C6 | 90.9° | 90.0° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | CL | 2.8° | 0.0° |
| C8 | C7 | C6 | C5 | 175.6° | 179.9° |
| C8 | C7 | C6 | H6 | 4.4° | 0.0° |
| CL | C9 | C10 | H5 | 0.5° | 0.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.5° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H8 | 179.5° | 179.4° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 179.6° | 179.9° |
| C4 | C5 | C6 | H6 | 179.5° | 179.5° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| H1 | C12 | N | H11 | 59.8° | 60.0° |
| H1 | C12 | N | H12 | 60.2° | 176.1° |
| H2 | C12 | N | H11 | 59.8° | 60.0° |
| H2 | C12 | N | H12 | 179.8° | 63.9° |
| H4 | C3 | C4 | H7 | 0.4° | 0.1° |
| H6 | C6 | C5 | H8 | 0.6° | 0.6° |
| H7 | C4 | C5 | H8 | 0.1° | 0.2° |
| H9 | C1 | C | H14 | 59.3° | 179.9° |
| H9 | C1 | C | H15 | 60.8° | 60.0° |
| H9 | C1 | C | H16 | 179.3° | 59.9° |
| H10 | C1 | C | H14 | 59.2° | 60.0° |
| H10 | C1 | C | H15 | 179.2° | 180.0° |
| H10 | C1 | C | H16 | 60.8° | 60.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
