3NK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | ONA | doub | 1.21Å | 1.34Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | O11 | doub | 1.21Å | 1.24Å | |
| C11 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| O6 | C15 | sing | 1.43Å | 1.40Å | |
| C5 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 115.7° | 120.0° |
| C14 | C13 | ONA | 121.1° | 120.0° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.5° | 109.4° |
| C12 | C13 | ONA | 123.1° | 120.0° |
| C13 | C12 | C11 | 115.7° | 109.5° |
| C13 | C12 | H121 | 107.9° | 109.5° |
| C13 | C12 | H122 | 107.9° | 109.5° |
| C12 | C11 | O11 | 124.5° | 120.0° |
| C12 | C11 | C2 | 114.5° | 120.0° |
| C11 | C12 | H121 | 107.9° | 109.4° |
| C11 | C12 | H122 | 107.9° | 109.5° |
| O11 | C11 | C2 | 120.9° | 120.0° |
| C11 | C2 | C1 | 119.7° | 119.8° |
| C11 | C2 | C3 | 119.6° | 119.8° |
| C1 | C2 | C3 | 120.7° | 120.4° |
| C2 | C1 | C9 | 120.5° | 119.5° |
| C2 | C1 | H1 | 119.8° | 120.2° |
| C2 | C3 | C4 | 119.1° | 120.8° |
| C2 | C3 | H3 | 120.4° | 119.6° |
| C1 | C9 | C8 | 120.8° | 121.0° |
| C1 | C9 | C10 | 120.1° | 119.5° |
| C9 | C1 | H1 | 119.8° | 120.3° |
| C8 | C9 | C10 | 119.2° | 119.5° |
| C9 | C8 | C7 | 121.9° | 119.9° |
| C9 | C8 | H8 | 119.1° | 120.1° |
| C9 | C10 | C5 | 119.2° | 119.4° |
| C9 | C10 | C4 | 118.5° | 119.7° |
| C8 | C7 | C6 | 120.0° | 120.9° |
| C7 | C8 | H8 | 119.1° | 120.1° |
| C8 | C7 | H7 | 120.0° | 119.6° |
| C7 | C6 | O6 | 117.3° | 119.7° |
| C7 | C6 | C5 | 120.5° | 120.7° |
| C6 | C7 | H7 | 120.0° | 119.5° |
| O6 | C6 | C5 | 122.1° | 119.6° |
| C6 | O6 | C15 | 116.6° | 117.0° |
| C6 | C5 | C10 | 119.3° | 119.6° |
| C6 | C5 | H5 | 120.4° | 120.2° |
| O6 | C15 | H151 | 109.5° | 109.5° |
| O6 | C15 | H152 | 109.5° | 109.5° |
| O6 | C15 | H153 | 109.5° | 109.4° |
| C5 | C10 | C4 | 122.4° | 121.0° |
| C10 | C5 | H5 | 120.3° | 120.2° |
| C10 | C4 | C3 | 121.2° | 120.1° |
| C10 | C4 | H4 | 119.4° | 119.9° |
| C4 | C3 | H3 | 120.5° | 119.6° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | ONA | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 174.5° | 180.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C13 | C12 | H121 | 64.7° | 60.1° |
| C14 | C13 | C12 | H122 | 53.5° | 60.0° |
| C13 | C12 | C11 | H121 | 120.9° | 119.9° |
| C13 | C12 | C11 | H122 | 120.9° | 120.0° |
| C13 | C12 | C11 | O11 | 4.1° | 0.1° |
| C13 | C12 | C11 | C2 | 179.7° | 180.0° |
| C12 | C13 | C14 | H141 | 179.7° | 60.0° |
| C12 | C13 | C14 | H142 | 60.3° | 180.0° |
| C12 | C13 | C14 | H143 | 59.7° | 60.0° |
| C13 | C12 | H121 | H122 | 117.2° | 120.1° |
| ONA | C13 | C12 | C11 | 5.8° | 0.0° |
| ONA | C13 | C14 | H141 | 0.0° | 120.0° |
| ONA | C13 | C14 | H142 | 120.0° | 0.0° |
| ONA | C13 | C14 | H143 | 120.0° | 120.0° |
| ONA | C13 | C12 | H121 | 115.1° | 119.9° |
| ONA | C13 | C12 | H122 | 126.8° | 120.0° |
| C12 | C11 | O11 | C2 | 176.0° | 179.9° |
| C12 | C11 | C2 | C1 | 143.6° | 180.0° |
| C12 | C11 | C2 | C3 | 35.2° | 0.4° |
| C11 | C12 | H121 | H122 | 117.2° | 120.0° |
| O11 | C11 | C2 | C1 | 32.8° | 0.1° |
| O11 | C11 | C2 | C3 | 148.4° | 179.7° |
| O11 | C11 | C12 | H121 | 125.0° | 120.0° |
| O11 | C11 | C12 | H122 | 116.9° | 120.0° |
| C11 | C2 | C1 | C3 | 178.8° | 179.6° |
| C11 | C2 | C1 | C9 | 178.9° | 180.0° |
| C11 | C2 | C3 | C4 | 179.2° | 179.7° |
| C2 | C11 | C12 | H121 | 58.8° | 60.1° |
| C2 | C11 | C12 | H122 | 59.4° | 59.9° |
| C11 | C2 | C1 | H1 | 1.1° | 0.1° |
| C11 | C2 | C3 | H3 | 0.8° | 0.1° |
| C2 | C1 | C9 | H1 | 180.0° | 179.9° |
| C2 | C1 | C9 | C8 | 179.5° | 180.0° |
| C2 | C1 | C9 | C10 | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C1 | C2 | C3 | H3 | 179.6° | 179.7° |
| C3 | C2 | C1 | C9 | 0.1° | 0.3° |
| C2 | C3 | C4 | C10 | 0.3° | 0.6° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H4 | 179.7° | 179.8° |
| C1 | C9 | C8 | C10 | 179.8° | 180.0° |
| C1 | C9 | C8 | C7 | 179.8° | 180.0° |
| C1 | C9 | C10 | C5 | 179.5° | 180.0° |
| C1 | C9 | C10 | C4 | 0.4° | 0.0° |
| C1 | C9 | C8 | H8 | 0.3° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C8 | C9 | C10 | C5 | 0.7° | 0.0° |
| C8 | C9 | C10 | C4 | 179.4° | 180.0° |
| C8 | C9 | C1 | H1 | 0.5° | 0.0° |
| C9 | C8 | C7 | H7 | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | C10 | C5 | C6 | 1.0° | 0.0° |
| C9 | C10 | C5 | C4 | 179.9° | 179.9° |
| C9 | C10 | C4 | C3 | 0.1° | 0.3° |
| C10 | C9 | C1 | H1 | 179.7° | 180.0° |
| C10 | C9 | C8 | H8 | 179.5° | 180.0° |
| C9 | C10 | C5 | H5 | 179.0° | 180.0° |
| C9 | C10 | C4 | H4 | 179.9° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | O6 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.9° | 0.0° |
| C7 | C6 | O6 | C5 | 179.0° | 180.0° |
| C7 | C6 | O6 | C15 | 179.7° | 0.0° |
| C7 | C6 | C5 | C10 | 1.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | C6 | C5 | H5 | 178.8° | 180.0° |
| O6 | C6 | C5 | C10 | 179.9° | 180.0° |
| O6 | C6 | C7 | H7 | 0.1° | 0.1° |
| O6 | C6 | C5 | H5 | 0.1° | 0.0° |
| C6 | O6 | C15 | H151 | 180.0° | 60.0° |
| C6 | O6 | C15 | H152 | 60.0° | 180.0° |
| C6 | O6 | C15 | H153 | 60.0° | 60.0° |
| C5 | C6 | O6 | C15 | 1.3° | 180.0° |
| C6 | C5 | C10 | H5 | 180.0° | 180.0° |
| C6 | C5 | C10 | C4 | 179.1° | 180.0° |
| C5 | C6 | C7 | H7 | 179.1° | 180.0° |
| O6 | C15 | H151 | H152 | 120.0° | 120.0° |
| O6 | C15 | H151 | H153 | 120.0° | 120.0° |
| O6 | C15 | H152 | H153 | 120.0° | 120.0° |
| C5 | C10 | C4 | C3 | 179.8° | 179.8° |
| C5 | C10 | C4 | H4 | 0.2° | 0.1° |
| C10 | C4 | C3 | H4 | 180.0° | 179.6° |
| C10 | C4 | C3 | H3 | 179.7° | 179.7° |
| C4 | C10 | C5 | H5 | 0.9° | 0.1° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| H8 | C8 | C7 | H7 | 0.6° | 0.1° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
