A06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C14 | sing | 1.51Å | 1.48Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | CL2 | sing | 1.74Å | 1.80Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.48Å | Aromatic |
| C8 | N9 | sing | 1.38Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.79Å | |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.36Å | 1.35Å | Aromatic |
| N14 | C15 | doub | 1.30Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | C17 | sing | 1.53Å | 20.75Å | |
| C17 | C18 | sing | 1.51Å | 0.00Å | |
| C18 | O1 | sing | 1.34Å | 0.00Å | |
| C18 | O2 | doub | 1.21Å | 0.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N9 | HA | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 0.00Å | |
| C17 | H172 | sing | 1.09Å | 0.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.6° | 120.0° |
| C6 | C1 | C14 | 120.7° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C2 | C1 | C14 | 118.7° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C14 | C16 | 107.2° | 109.5° |
| C1 | C14 | C17 | 100.1° | 109.5° |
| C1 | C14 | H14 | 113.9° | 109.5° |
| C6 | C5 | C4 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| C5 | C4 | CL2 | 120.5° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C3 | C4 | CL2 | 119.3° | 120.0° |
| C4 | C3 | C2 | 120.1° | 119.9° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C9 | C8 | C13 | 119.5° | 120.0° |
| C9 | C8 | N9 | 134.3° | 134.0° |
| C8 | C9 | C10 | 119.1° | 119.8° |
| C8 | C9 | H9 | 120.5° | 120.1° |
| C13 | C8 | N9 | 106.1° | 106.0° |
| C8 | C13 | C12 | 119.5° | 119.5° |
| C8 | C13 | N14 | 106.2° | 106.9° |
| C8 | N9 | C15 | 109.0° | 107.3° |
| C8 | N9 | HA | 125.5° | 126.3° |
| C9 | C10 | C11 | 121.2° | 120.5° |
| C10 | C9 | H9 | 120.5° | 120.1° |
| C9 | C10 | H10 | 119.4° | 119.7° |
| C10 | C11 | C12 | 121.7° | 120.5° |
| C10 | C11 | CL1 | 119.4° | 119.8° |
| C11 | C10 | H10 | 119.4° | 119.8° |
| C12 | C11 | CL1 | 118.9° | 119.8° |
| C11 | C12 | C13 | 119.0° | 119.8° |
| C11 | C12 | H12 | 120.5° | 120.1° |
| C12 | C13 | N14 | 134.3° | 133.6° |
| C13 | C12 | H12 | 120.5° | 120.1° |
| C13 | N14 | C15 | 108.2° | 109.7° |
| N14 | C15 | C16 | 124.8° | 124.9° |
| N14 | C15 | N9 | 110.4° | 110.1° |
| C16 | C15 | N9 | 124.7° | 125.0° |
| C15 | C16 | C14 | 107.7° | 109.5° |
| C15 | C16 | H161 | 109.9° | 109.5° |
| C15 | C16 | H162 | 109.9° | 109.5° |
| C15 | N9 | HA | 125.5° | 126.4° |
| C16 | C14 | C17 | 130.0° | 109.5° |
| C16 | C14 | H14 | 113.2° | 109.5° |
| C14 | C16 | H161 | 109.9° | 109.5° |
| C14 | C16 | H162 | 109.9° | 109.4° |
| C14 | C17 | C18 | 90.0° | 109.5° |
| C17 | C14 | H14 | 91.6° | 109.4° |
| C14 | C17 | H171 | 90.0° | 109.4° |
| C14 | C17 | H172 | 90.0° | 109.5° |
| C17 | C18 | O1 | 90.0° | 120.0° |
| C17 | C18 | O2 | 90.0° | 120.0° |
| C18 | C17 | H171 | 90.0° | 109.5° |
| C18 | C17 | H172 | 90.0° | 109.5° |
| O1 | C18 | O2 | 90.0° | 120.0° |
| C18 | O1 | HO1 | 90.0° | 117.0° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | C14 | 179.7° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C14 | C16 | 146.0° | 120.0° |
| C6 | C1 | C14 | C17 | 8.4° | 120.0° |
| C6 | C1 | C14 | H14 | 88.0° | 0.1° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C14 | C16 | 33.7° | 59.7° |
| C2 | C1 | C14 | C17 | 171.3° | 60.3° |
| C2 | C1 | C14 | H14 | 92.3° | 179.8° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C14 | C1 | C6 | C5 | 179.9° | 179.7° |
| C14 | C1 | C2 | C3 | 179.9° | 179.7° |
| C1 | C14 | C16 | C15 | 66.1° | 174.2° |
| C1 | C14 | C16 | C17 | 120.0° | 120.0° |
| C1 | C14 | C16 | H14 | 126.4° | 120.0° |
| C1 | C14 | C17 | H14 | 114.6° | 120.0° |
| C1 | C14 | C17 | C18 | 90.0° | 65.7° |
| C14 | C1 | C6 | H6 | 0.1° | 0.3° |
| C14 | C1 | C2 | H2 | 0.1° | 0.3° |
| C1 | C14 | C16 | H161 | 174.2° | 54.1° |
| C1 | C14 | C16 | H162 | 53.6° | 65.8° |
| C1 | C14 | C17 | H171 | 90.0° | 54.3° |
| C1 | C14 | C17 | H172 | 90.0° | 174.3° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C4 | CL2 | 179.8° | 180.0° |
| C5 | C4 | C3 | CL2 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| CL2 | C4 | C3 | C2 | 179.9° | 179.9° |
| CL2 | C4 | C5 | H5 | 0.2° | 0.0° |
| CL2 | C4 | C3 | H3 | 0.1° | 0.1° |
| C9 | C8 | C13 | N9 | 179.9° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C9 | C8 | C13 | C12 | 0.3° | 0.0° |
| C9 | C8 | C13 | N14 | 179.8° | 180.0° |
| C9 | C8 | N9 | C15 | 179.5° | 179.9° |
| C9 | C8 | N9 | HA | 0.5° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C13 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C8 | C13 | C12 | N14 | 179.8° | 180.0° |
| C8 | C13 | N14 | C15 | 0.3° | 0.0° |
| C13 | C8 | N9 | C15 | 0.4° | 0.4° |
| C13 | C8 | C9 | H9 | 179.7° | 180.0° |
| C13 | C8 | N9 | HA | 179.6° | 179.7° |
| C8 | C13 | C12 | H12 | 179.9° | 180.0° |
| N9 | C8 | C9 | C10 | 179.8° | 179.6° |
| N9 | C8 | C13 | C12 | 179.8° | 179.7° |
| N9 | C8 | C13 | N14 | 0.1° | 0.2° |
| C8 | N9 | C15 | N14 | 0.6° | 0.4° |
| C8 | N9 | C15 | C16 | 179.8° | 179.9° |
| C8 | N9 | C15 | HA | 180.0° | 179.9° |
| N9 | C8 | C9 | H9 | 0.2° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | CL1 | 179.8° | 179.9° |
| C10 | C11 | C12 | CL1 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 179.8° | 180.0° |
| C12 | C11 | C10 | H10 | 179.6° | 179.9° |
| CL1 | C11 | C12 | C13 | 179.8° | 180.0° |
| CL1 | C11 | C10 | H10 | 0.2° | 0.0° |
| CL1 | C11 | C12 | H12 | 0.2° | 0.0° |
| C12 | C13 | N14 | C15 | 179.9° | 180.0° |
| C13 | N14 | C15 | C16 | 179.7° | 180.0° |
| C13 | N14 | C15 | N9 | 0.6° | 0.3° |
| N14 | C13 | C12 | H12 | 0.2° | 0.0° |
| N14 | C15 | C16 | N9 | 179.0° | 179.6° |
| N14 | C15 | C16 | C14 | 134.1° | 56.9° |
| N14 | C15 | N9 | HA | 179.4° | 179.7° |
| N14 | C15 | C16 | H161 | 106.2° | 63.1° |
| N14 | C15 | C16 | H162 | 14.4° | 176.8° |
| C15 | C16 | C14 | H161 | 119.7° | 120.1° |
| C15 | C16 | C14 | H162 | 119.7° | 120.0° |
| C15 | C16 | C14 | C17 | 53.9° | 65.8° |
| C15 | C16 | C14 | H14 | 167.5° | 54.2° |
| C16 | C15 | N9 | HA | 0.2° | 0.0° |
| C15 | C16 | H161 | H162 | 120.8° | 120.0° |
| N9 | C15 | C16 | C14 | 44.9° | 123.5° |
| N9 | C15 | C16 | H161 | 74.8° | 116.5° |
| N9 | C15 | C16 | H162 | 164.6° | 3.5° |
| C16 | C14 | C17 | H14 | 122.5° | 120.0° |
| C16 | C14 | C17 | C18 | 90.0° | 174.2° |
| C14 | C16 | H161 | H162 | 120.8° | 119.9° |
| C16 | C14 | C17 | H171 | 90.0° | 65.8° |
| C16 | C14 | C17 | H172 | 90.0° | 54.2° |
| C14 | C17 | C18 | H171 | 90.0° | 119.9° |
| C14 | C17 | C18 | H172 | 90.0° | 120.0° |
| C14 | C17 | C18 | O1 | 90.0° | 174.1° |
| C14 | C17 | C18 | O2 | 90.0° | 6.0° |
| C17 | C14 | C16 | H161 | 65.8° | 174.2° |
| C17 | C14 | C16 | H162 | 173.6° | 54.2° |
| C14 | C17 | H171 | H172 | 90.0° | 120.0° |
| C17 | C18 | O1 | O2 | 90.0° | 180.0° |
| C18 | C17 | C14 | H14 | 90.0° | 54.3° |
| C18 | C17 | H171 | H172 | 90.0° | 120.0° |
| C17 | C18 | O1 | HO1 | 90.0° | 180.0° |
| O1 | C18 | C17 | H171 | 90.0° | 54.1° |
| O1 | C18 | C17 | H172 | 90.0° | 65.9° |
| O2 | C18 | C17 | H171 | 90.0° | 125.9° |
| O2 | C18 | C17 | H172 | 90.0° | 114.0° |
| O2 | C18 | O1 | HO1 | 90.0° | 0.0° |
| H14 | C14 | C16 | H161 | 47.8° | 65.9° |
| H14 | C14 | C16 | H162 | 72.8° | 174.1° |
| H14 | C14 | C17 | H171 | 90.0° | 174.2° |
| H14 | C14 | C17 | H172 | 90.0° | 65.8° |
| H6 | C6 | C5 | H5 | 0.0° | 0.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
