8AT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | sing | 1.51Å | 1.49Å | |
| C03 | C05 | doub | 1.35Å | 1.36Å | |
| C03 | N02 | sing | 1.36Å | 1.42Å | |
| C05 | C06 | sing | 1.47Å | 1.39Å | |
| C01 | N02 | sing | 1.47Å | 1.47Å | |
| N02 | C13 | sing | 1.38Å | 1.40Å | |
| N07 | C06 | doub | 1.31Å | 1.32Å | |
| C06 | C08 | sing | 1.48Å | 1.49Å | |
| C13 | C08 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| N07 | H9 | sing | 0.97Å | 1.00Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | C05 | 116.7° | 119.0° |
| C04 | C03 | N02 | 121.6° | 119.0° |
| C03 | C04 | H5 | 109.5° | 109.5° |
| C03 | C04 | H6 | 109.4° | 109.4° |
| C03 | C04 | H7 | 109.5° | 109.5° |
| C05 | C03 | N02 | 121.8° | 122.1° |
| C03 | C05 | C06 | 120.5° | 119.0° |
| C03 | C05 | H8 | 119.8° | 120.5° |
| C03 | N02 | C01 | 117.5° | 119.1° |
| C03 | N02 | C13 | 120.6° | 121.8° |
| C05 | C06 | N07 | 114.2° | 121.6° |
| C05 | C06 | C08 | 119.5° | 116.8° |
| C06 | C05 | H8 | 119.7° | 120.5° |
| C01 | N02 | C13 | 121.8° | 119.0° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.4° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| N02 | C13 | C08 | 119.1° | 119.5° |
| N02 | C13 | C12 | 120.9° | 121.1° |
| N07 | C06 | C08 | 126.3° | 121.6° |
| C06 | N07 | H9 | 112.0° | 120.0° |
| C06 | C08 | C13 | 118.5° | 118.1° |
| C06 | C08 | C09 | 121.2° | 121.7° |
| C08 | C13 | C12 | 120.0° | 119.4° |
| C13 | C08 | C09 | 120.2° | 120.3° |
| C13 | C12 | C11 | 118.8° | 119.8° |
| C13 | C12 | H13 | 120.6° | 120.1° |
| C08 | C09 | C10 | 120.3° | 119.5° |
| C08 | C09 | H11 | 119.9° | 120.2° |
| C12 | C11 | C10 | 120.1° | 120.7° |
| C12 | C11 | H12 | 119.9° | 119.7° |
| C11 | C12 | H13 | 120.6° | 120.1° |
| C09 | C10 | C11 | 120.5° | 120.3° |
| C09 | C10 | H1 | 119.7° | 119.8° |
| C10 | C09 | H11 | 119.9° | 120.3° |
| C11 | C10 | H1 | 119.8° | 119.9° |
| C10 | C11 | H12 | 120.0° | 119.6° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C04 | H6 | 109.5° | 109.4° |
| H5 | C04 | H7 | 109.4° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | C05 | N02 | 179.2° | 180.0° |
| C04 | C03 | C05 | C06 | 178.9° | 179.6° |
| C04 | C03 | N02 | C01 | 2.1° | 14.4° |
| C04 | C03 | N02 | C13 | 179.9° | 165.6° |
| C03 | C04 | H5 | H6 | 120.0° | 119.9° |
| C03 | C04 | H5 | H7 | 120.0° | 120.1° |
| C03 | C04 | H6 | H7 | 120.0° | 120.0° |
| C04 | C03 | C05 | H8 | 1.1° | 0.4° |
| C03 | C05 | C06 | H8 | 180.0° | 180.0° |
| C05 | C03 | N02 | C01 | 178.8° | 165.6° |
| C05 | C03 | N02 | C13 | 0.9° | 14.4° |
| C03 | C05 | C06 | N07 | 178.1° | 167.5° |
| C03 | C05 | C06 | C08 | 1.4° | 12.5° |
| C05 | C03 | C04 | H5 | 180.0° | 0.1° |
| C05 | C03 | C04 | H6 | 60.0° | 120.0° |
| C05 | C03 | C04 | H7 | 60.0° | 120.0° |
| N02 | C03 | C05 | C06 | 0.3° | 0.4° |
| C03 | N02 | C01 | C13 | 177.9° | 180.0° |
| C03 | N02 | C13 | C08 | 0.9° | 14.1° |
| C03 | N02 | C13 | C12 | 179.9° | 165.9° |
| C03 | N02 | C01 | H2 | 180.0° | 89.9° |
| C03 | N02 | C01 | H3 | 60.0° | 30.0° |
| C03 | N02 | C01 | H4 | 60.0° | 150.0° |
| N02 | C03 | C04 | H5 | 0.8° | 180.0° |
| N02 | C03 | C04 | H6 | 120.8° | 60.1° |
| N02 | C03 | C04 | H7 | 119.2° | 60.0° |
| N02 | C03 | C05 | H8 | 179.7° | 179.5° |
| C05 | C06 | N07 | C08 | 179.5° | 180.0° |
| C05 | C06 | C08 | C13 | 1.3° | 12.3° |
| C05 | C06 | C08 | C09 | 177.7° | 167.6° |
| C05 | C06 | N07 | H9 | 179.5° | 180.0° |
| C01 | N02 | C13 | C08 | 178.7° | 165.9° |
| C01 | N02 | C13 | C12 | 2.3° | 14.1° |
| N02 | C01 | H2 | H3 | 120.0° | 119.9° |
| N02 | C01 | H2 | H4 | 120.0° | 120.1° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C13 | C08 | C06 | 0.2° | 0.4° |
| N02 | C13 | C08 | C12 | 179.0° | 180.0° |
| N02 | C13 | C08 | C09 | 176.6° | 179.7° |
| N02 | C13 | C12 | C11 | 177.1° | 179.7° |
| C13 | N02 | C01 | H2 | 2.1° | 90.1° |
| C13 | N02 | C01 | H3 | 117.8° | 150.0° |
| C13 | N02 | C01 | H4 | 122.1° | 30.0° |
| N02 | C13 | C12 | H13 | 2.9° | 0.1° |
| N07 | C06 | C08 | C13 | 178.1° | 167.7° |
| N07 | C06 | C08 | C09 | 1.8° | 12.4° |
| N07 | C06 | C05 | H8 | 1.9° | 12.5° |
| C06 | C08 | C13 | C09 | 176.4° | 180.0° |
| C06 | C08 | C13 | C12 | 178.8° | 179.6° |
| C06 | C08 | C09 | C10 | 179.5° | 179.9° |
| C08 | C06 | C05 | H8 | 178.6° | 167.5° |
| C08 | C06 | N07 | H9 | 0.0° | 0.0° |
| C06 | C08 | C09 | H11 | 0.5° | 0.1° |
| C08 | C13 | C12 | C11 | 1.9° | 0.3° |
| C13 | C08 | C09 | C10 | 3.2° | 0.1° |
| C13 | C08 | C09 | H11 | 176.8° | 179.9° |
| C08 | C13 | C12 | H13 | 178.0° | 179.9° |
| C12 | C13 | C08 | C09 | 2.4° | 0.3° |
| C13 | C12 | C11 | H13 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 2.3° | 0.0° |
| C13 | C12 | C11 | H12 | 177.7° | 180.0° |
| C08 | C09 | C10 | H11 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 3.5° | 0.2° |
| C08 | C09 | C10 | H1 | 176.5° | 180.0° |
| C12 | C11 | C10 | C09 | 3.0° | 0.3° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 177.0° | 179.9° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | H12 | 176.9° | 179.7° |
| C11 | C10 | C09 | H11 | 176.5° | 179.8° |
| C10 | C11 | C12 | H13 | 177.7° | 179.8° |
| H1 | C10 | C09 | H11 | 3.5° | 0.0° |
| H1 | C10 | C11 | H12 | 3.1° | 0.1° |
| H2 | C01 | H3 | H4 | 120.0° | 120.1° |
| H5 | C04 | H6 | H7 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 2.3° | 0.2° |
