8UY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | trip | 1.14Å | 1.13Å | |
| C2 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N17 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| N17 | N16 | sing | 1.40Å | 1.41Å | Aromatic |
| N17 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| N16 | C15 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | N14 | doub | 1.33Å | 1.33Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 179.4° | 180.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | C8 | 118.6° | 120.0° |
| C4 | C3 | C8 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H1 | 119.8° | 120.0° |
| C3 | C8 | C7 | 119.7° | 120.0° |
| C3 | C8 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C4 | C5 | H2 | 120.4° | 120.1° |
| C8 | C7 | C6 | 120.4° | 120.1° |
| C8 | C7 | H3 | 119.8° | 120.0° |
| C7 | C8 | H4 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C5 | C6 | C9 | 121.9° | 120.0° |
| C6 | C5 | H2 | 120.3° | 119.9° |
| C7 | C6 | C9 | 117.9° | 120.0° |
| C6 | C7 | H3 | 119.8° | 119.9° |
| C6 | C9 | C10 | 121.8° | 120.0° |
| C6 | C9 | N17 | 118.2° | 119.9° |
| C10 | C9 | N17 | 120.0° | 120.1° |
| C9 | C10 | C11 | 119.0° | 120.0° |
| C9 | C10 | H5 | 120.5° | 120.0° |
| C9 | N17 | N16 | 133.1° | 133.2° |
| C9 | N17 | C13 | 121.1° | 120.6° |
| C10 | C11 | C12 | 121.0° | 119.7° |
| C11 | C10 | H5 | 120.5° | 120.0° |
| C10 | C11 | H7 | 119.5° | 120.1° |
| N16 | N17 | C13 | 105.8° | 106.2° |
| N17 | N16 | C15 | 107.7° | 107.1° |
| N17 | C13 | C12 | 119.5° | 119.8° |
| N17 | C13 | N14 | 107.1° | 107.4° |
| N16 | C15 | N14 | 109.3° | 109.6° |
| N16 | C15 | H6 | 125.3° | 125.2° |
| C11 | C12 | C13 | 119.3° | 119.7° |
| C12 | C11 | H7 | 119.5° | 120.1° |
| C11 | C12 | H8 | 120.4° | 120.1° |
| C12 | C13 | N14 | 133.4° | 132.8° |
| C13 | C12 | H8 | 120.3° | 120.2° |
| C13 | N14 | C15 | 110.1° | 109.7° |
| N14 | C15 | H6 | 125.4° | 125.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C4 | 6.0° | 149.0° |
| N1 | C2 | C3 | C8 | 174.3° | 31.5° |
| C2 | C3 | C4 | C8 | 179.7° | 179.6° |
| C2 | C3 | C4 | C5 | 180.0° | 179.9° |
| C2 | C3 | C8 | C7 | 179.4° | 180.0° |
| C2 | C3 | C4 | H1 | 0.0° | 0.3° |
| C2 | C3 | C8 | H4 | 0.6° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C8 | C7 | 0.3° | 0.4° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H2 | 179.5° | 179.7° |
| C4 | C3 | C8 | H4 | 179.7° | 179.7° |
| C8 | C3 | C4 | C5 | 0.3° | 0.5° |
| C3 | C8 | C7 | H4 | 180.0° | 179.8° |
| C3 | C8 | C7 | C6 | 0.6° | 0.2° |
| C8 | C3 | C4 | H1 | 179.7° | 179.9° |
| C3 | C8 | C7 | H3 | 179.4° | 179.8° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | C9 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C9 | 179.2° | 180.0° |
| C5 | C6 | C7 | C9 | 179.6° | 179.9° |
| C5 | C6 | C9 | C10 | 51.5° | 64.9° |
| C5 | C6 | C9 | N17 | 129.1° | 115.1° |
| C6 | C5 | C4 | H1 | 179.5° | 180.0° |
| C5 | C6 | C7 | H3 | 179.6° | 180.0° |
| C7 | C6 | C9 | C10 | 128.9° | 115.0° |
| C7 | C6 | C9 | N17 | 50.6° | 65.0° |
| C7 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C7 | C8 | H4 | 179.4° | 180.0° |
| C6 | C9 | C10 | N17 | 179.5° | 180.0° |
| C6 | C9 | C10 | C11 | 179.4° | 180.0° |
| C6 | C9 | N17 | N16 | 0.8° | 0.1° |
| C6 | C9 | N17 | C13 | 179.0° | 179.5° |
| C9 | C6 | C5 | H2 | 0.2° | 0.0° |
| C9 | C6 | C7 | H3 | 0.8° | 0.0° |
| C6 | C9 | C10 | H5 | 0.6° | 0.3° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C10 | C9 | N17 | N16 | 179.7° | 179.9° |
| C10 | C9 | N17 | C13 | 0.5° | 0.5° |
| C9 | C10 | C11 | C12 | 0.4° | 0.2° |
| C9 | C10 | C11 | H7 | 179.6° | 179.7° |
| N17 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | N17 | N16 | C13 | 179.8° | 179.6° |
| C9 | N17 | N16 | C15 | 179.7° | 179.1° |
| C9 | N17 | C13 | C12 | 0.5° | 0.7° |
| C9 | N17 | C13 | N14 | 179.7° | 179.7° |
| N17 | C9 | C10 | H5 | 179.9° | 179.7° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H8 | 179.6° | 179.5° |
| N16 | N17 | C13 | C12 | 179.7° | 179.6° |
| N16 | N17 | C13 | N14 | 0.1° | 0.0° |
| N17 | N16 | C15 | N14 | 0.1° | 0.8° |
| N17 | N16 | C15 | H6 | 179.9° | 180.0° |
| C13 | N17 | N16 | C15 | 0.1° | 0.5° |
| N17 | C13 | C12 | C11 | 0.0° | 0.5° |
| N17 | C13 | C12 | N14 | 179.7° | 179.5° |
| N17 | C13 | N14 | C15 | 0.1° | 0.5° |
| N17 | C13 | C12 | H8 | 180.0° | 180.0° |
| N16 | C15 | N14 | C13 | 0.0° | 0.8° |
| N16 | C15 | N14 | H6 | 180.0° | 179.2° |
| C11 | C12 | C13 | H8 | 180.0° | 179.5° |
| C11 | C12 | C13 | N14 | 179.7° | 180.0° |
| C12 | C11 | C10 | H5 | 179.6° | 180.0° |
| C12 | C13 | N14 | C15 | 179.7° | 180.0° |
| C13 | C12 | C11 | H7 | 179.6° | 179.9° |
| C13 | N14 | C15 | H6 | 180.0° | 180.0° |
| N14 | C13 | C12 | H8 | 0.3° | 0.6° |
| H1 | C4 | C5 | H2 | 0.5° | 0.1° |
| H3 | C7 | C8 | H4 | 0.6° | 0.0° |
| H5 | C10 | C11 | H7 | 0.4° | 0.0° |
| H7 | C11 | C12 | H8 | 0.4° | 0.6° |
