4AU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | N17 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | N17 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.46Å | |
| C8 | N9 | doub | 1.31Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.47Å | |
| C10 | O16 | doub | 1.22Å | 1.21Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | N7 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | N7 | sing | 1.35Å | 1.36Å | Aromatic |
| N7 | H21 | sing | 0.97Å | 1.00Å | |
| N17 | H26 | sing | 0.97Å | 1.00Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å | |
| C13 | H24 | sing | 1.08Å | 1.08Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.5° |
| C1 | C2 | C3 | 118.9° | 119.7° |
| C2 | C1 | H1 | 119.6° | 119.7° |
| C1 | C2 | H2 | 120.6° | 120.2° |
| C1 | C6 | C5 | 120.5° | 120.8° |
| C6 | C1 | H1 | 119.6° | 119.7° |
| C1 | C6 | H6 | 119.7° | 119.6° |
| C2 | C3 | C4 | 119.9° | 119.8° |
| C2 | C3 | N17 | 130.3° | 134.0° |
| C3 | C2 | H2 | 120.6° | 120.1° |
| C4 | C3 | N17 | 109.8° | 106.2° |
| C3 | C4 | C5 | 121.3° | 119.4° |
| C3 | C4 | N9 | 107.2° | 107.2° |
| C3 | N17 | C8 | 103.7° | 107.0° |
| C3 | N17 | H26 | 128.1° | 126.5° |
| C5 | C4 | N9 | 131.6° | 133.4° |
| C4 | C5 | C6 | 118.5° | 119.8° |
| C4 | C5 | H5 | 120.8° | 120.1° |
| C4 | N9 | C8 | 107.3° | 109.8° |
| C5 | C6 | H6 | 119.8° | 119.6° |
| C6 | C5 | H5 | 120.7° | 120.1° |
| N17 | C8 | C10 | 127.2° | 125.2° |
| N17 | C8 | N9 | 112.0° | 109.7° |
| C8 | N17 | H26 | 128.2° | 126.5° |
| C10 | C8 | N9 | 120.8° | 125.1° |
| C8 | C10 | C11 | 120.1° | 120.0° |
| C8 | C10 | O16 | 117.8° | 119.9° |
| C11 | C10 | O16 | 122.1° | 120.0° |
| C10 | C11 | C12 | 132.9° | 126.3° |
| C10 | C11 | N7 | 119.4° | 126.2° |
| C12 | C11 | N7 | 107.7° | 107.5° |
| C11 | C12 | C13 | 107.6° | 107.1° |
| C11 | C12 | H23 | 126.2° | 126.4° |
| C11 | N7 | C14 | 109.1° | 108.6° |
| C11 | N7 | H21 | 125.4° | 125.7° |
| C12 | C13 | C14 | 107.1° | 107.9° |
| C13 | C12 | H23 | 126.2° | 126.5° |
| C12 | C13 | H24 | 126.4° | 126.0° |
| C13 | C14 | N7 | 108.4° | 108.9° |
| C14 | C13 | H24 | 126.4° | 126.1° |
| C13 | C14 | H25 | 125.8° | 125.5° |
| C14 | N7 | H21 | 125.5° | 125.7° |
| N7 | C14 | H25 | 125.8° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | N17 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C2 | C3 | C4 | N17 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | N9 | 179.5° | 180.0° |
| C2 | C3 | N17 | C8 | 179.4° | 180.0° |
| C2 | C3 | N17 | H26 | 0.6° | 0.0° |
| C3 | C2 | C1 | H1 | 179.1° | 179.8° |
| C3 | C4 | C5 | N9 | 178.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | N17 | C8 | 0.4° | 0.0° |
| C3 | C4 | N9 | C8 | 0.2° | 0.1° |
| C4 | C3 | N17 | H26 | 179.6° | 180.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| N17 | C3 | C4 | C5 | 179.4° | 180.0° |
| N17 | C3 | C4 | N9 | 0.4° | 0.0° |
| C3 | N17 | C8 | H26 | 180.0° | 180.0° |
| C3 | N17 | C8 | C10 | 179.3° | 180.0° |
| C3 | N17 | C8 | N9 | 0.3° | 0.0° |
| N17 | C3 | C2 | H2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | N9 | C8 | 179.1° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.3° | 179.9° |
| C4 | N9 | C8 | N17 | 0.1° | 0.1° |
| C4 | N9 | C8 | C10 | 179.2° | 180.0° |
| N9 | C4 | C5 | H5 | 0.7° | 0.1° |
| C5 | C6 | C1 | H1 | 179.2° | 179.8° |
| N17 | C8 | C10 | N9 | 179.0° | 179.9° |
| N17 | C8 | C10 | C11 | 4.5° | 180.0° |
| N17 | C8 | C10 | O16 | 175.6° | 0.0° |
| C8 | C10 | C11 | O16 | 179.9° | 180.0° |
| C8 | C10 | C11 | C12 | 4.2° | 180.0° |
| C8 | C10 | C11 | N7 | 176.5° | 0.4° |
| C10 | C8 | N17 | H26 | 0.7° | 0.0° |
| N9 | C8 | C10 | C11 | 176.5° | 0.0° |
| N9 | C8 | C10 | O16 | 3.4° | 179.9° |
| N9 | C8 | N17 | H26 | 179.7° | 180.0° |
| C10 | C11 | C12 | N7 | 179.4° | 179.7° |
| C10 | C11 | C12 | C13 | 179.4° | 180.0° |
| C10 | C11 | N7 | C14 | 179.6° | 179.8° |
| C10 | C11 | N7 | H21 | 0.4° | 0.0° |
| C10 | C11 | C12 | H23 | 0.6° | 0.0° |
| O16 | C10 | C11 | C12 | 175.7° | 0.1° |
| O16 | C10 | C11 | N7 | 3.6° | 179.7° |
| C11 | C12 | C13 | H23 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | N7 | C14 | 0.1° | 0.5° |
| C12 | C11 | N7 | H21 | 179.9° | 179.7° |
| C11 | C12 | C13 | H24 | 179.9° | 179.9° |
| N7 | C11 | C12 | C13 | 0.0° | 0.3° |
| C11 | N7 | C14 | C13 | 0.2° | 0.5° |
| C11 | N7 | C14 | H21 | 180.0° | 179.8° |
| N7 | C11 | C12 | H23 | 180.0° | 179.7° |
| C11 | N7 | C14 | H25 | 179.8° | 179.8° |
| C12 | C13 | C14 | H24 | 180.0° | 179.9° |
| C12 | C13 | C14 | N7 | 0.2° | 0.3° |
| C12 | C13 | C14 | H25 | 179.8° | 180.0° |
| C13 | C14 | N7 | H25 | 180.0° | 179.7° |
| C13 | C14 | N7 | H21 | 179.8° | 179.7° |
| C14 | C13 | C12 | H23 | 179.9° | 180.0° |
| N7 | C14 | C13 | H24 | 179.8° | 179.8° |
| H21 | N7 | C14 | H25 | 0.2° | 0.0° |
| H23 | C12 | C13 | H24 | 0.1° | 0.1° |
| H24 | C13 | C14 | H25 | 0.2° | 0.1° |
| H1 | C1 | C2 | H2 | 0.9° | 0.2° |
| H1 | C1 | C6 | H6 | 0.8° | 0.2° |
| H6 | C6 | C5 | H5 | 0.1° | 0.0° |
