7ZQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.35Å | 1.45Å | |
| C9 | O2 | doub | 1.21Å | 1.18Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C7 | sing | 1.35Å | 1.45Å | |
| O1 | C7 | doub | 1.21Å | 1.18Å | |
| C7 | C5 | sing | 1.48Å | 1.53Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | CL1 | sing | 1.74Å | 1.78Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | C14 | 119.6° | 120.0° |
| C16 | C15 | H7 | 120.2° | 120.0° |
| C15 | C16 | H8 | 119.9° | 120.0° |
| C16 | C17 | C12 | 120.0° | 120.0° |
| C17 | C16 | H8 | 119.9° | 120.0° |
| C16 | C17 | H9 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H6 | 119.9° | 120.0° |
| C14 | C15 | H7 | 120.2° | 120.0° |
| C17 | C12 | C13 | 120.2° | 120.0° |
| C17 | C12 | C10 | 120.0° | 120.0° |
| C12 | C17 | H9 | 120.0° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H5 | 120.0° | 120.0° |
| C13 | C14 | H6 | 119.9° | 120.0° |
| C13 | C12 | C10 | 119.8° | 120.0° |
| C12 | C13 | H5 | 120.1° | 120.0° |
| C12 | C10 | C11 | 108.9° | 109.5° |
| C12 | C10 | N2 | 108.8° | 109.4° |
| C12 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | N2 | 111.3° | 109.5° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | N2 | C9 | 118.4° | 120.0° |
| N2 | C10 | H1 | 109.9° | 109.5° |
| C10 | N2 | H17 | 120.8° | 120.0° |
| N2 | C9 | O2 | 118.6° | 120.0° |
| N2 | C9 | C8 | 122.5° | 120.0° |
| C9 | N2 | H17 | 120.8° | 120.0° |
| O2 | C9 | C8 | 118.9° | 120.0° |
| C9 | C8 | N1 | 105.1° | 109.5° |
| C9 | C8 | H14 | 110.5° | 109.5° |
| C9 | C8 | H15 | 110.5° | 109.5° |
| C8 | N1 | C7 | 122.6° | 120.0° |
| N1 | C8 | H14 | 110.5° | 109.5° |
| N1 | C8 | H15 | 110.5° | 109.5° |
| C8 | N1 | H16 | 118.7° | 119.9° |
| N1 | C7 | O1 | 120.6° | 120.1° |
| N1 | C7 | C5 | 118.7° | 120.0° |
| C7 | N1 | H16 | 118.7° | 120.1° |
| O1 | C7 | C5 | 120.6° | 120.0° |
| C7 | C5 | C4 | 119.6° | 120.1° |
| C7 | C5 | C6 | 120.4° | 120.2° |
| C4 | C5 | C6 | 120.0° | 119.7° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C5 | C4 | H12 | 120.0° | 120.1° |
| C5 | C6 | C1 | 119.8° | 119.9° |
| C5 | C6 | H13 | 120.1° | 120.0° |
| C4 | C3 | CL1 | 119.7° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C3 | C4 | H12 | 120.0° | 120.0° |
| C6 | C1 | C2 | 120.1° | 120.1° |
| C6 | C1 | H10 | 119.9° | 119.9° |
| C1 | C6 | H13 | 120.1° | 120.1° |
| CL1 | C3 | C2 | 120.3° | 119.9° |
| C3 | C2 | C1 | 120.1° | 120.3° |
| C3 | C2 | H11 | 120.0° | 119.8° |
| C2 | C1 | H10 | 119.9° | 120.0° |
| C1 | C2 | H11 | 120.0° | 119.9° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.5° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H14 | C8 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H8 | 180.0° | 179.8° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.1° | 0.5° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H9 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.2° |
| C16 | C17 | C12 | H9 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.2° | 0.6° |
| C16 | C17 | C12 | C10 | 180.0° | 179.7° |
| C17 | C16 | C15 | H7 | 180.0° | 179.7° |
| C15 | C14 | C13 | H6 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H5 | 179.9° | 179.9° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 0.2° | 0.3° |
| C17 | C12 | C13 | C10 | 179.8° | 179.7° |
| C17 | C12 | C10 | C11 | 61.5° | 79.7° |
| C17 | C12 | C10 | N2 | 176.9° | 40.3° |
| C17 | C12 | C10 | H1 | 57.1° | 160.3° |
| C17 | C12 | C13 | H5 | 179.8° | 179.8° |
| C12 | C17 | C16 | H8 | 179.9° | 179.7° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C10 | 180.0° | 180.0° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C12 | C10 | C11 | 118.7° | 100.0° |
| C13 | C12 | C10 | N2 | 2.9° | 140.0° |
| C13 | C12 | C10 | H1 | 122.7° | 20.0° |
| C12 | C13 | C14 | H6 | 179.9° | 179.9° |
| C13 | C12 | C17 | H9 | 179.8° | 179.9° |
| C12 | C10 | C11 | N2 | 120.0° | 120.0° |
| C12 | C10 | C11 | H1 | 118.7° | 120.0° |
| C12 | C10 | N2 | H1 | 119.2° | 120.0° |
| C12 | C10 | N2 | C9 | 112.8° | 155.0° |
| C12 | C10 | C11 | H2 | 180.0° | 180.0° |
| C12 | C10 | C11 | H3 | 60.0° | 59.9° |
| C12 | C10 | C11 | H4 | 60.0° | 60.0° |
| C10 | C12 | C13 | H5 | 0.0° | 0.1° |
| C10 | C12 | C17 | H9 | 0.0° | 0.2° |
| C12 | C10 | N2 | H17 | 67.2° | 25.0° |
| C11 | C10 | N2 | H1 | 120.7° | 120.0° |
| C11 | C10 | N2 | C9 | 127.1° | 85.0° |
| C10 | C11 | H2 | H3 | 120.0° | 120.1° |
| C10 | C11 | H2 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C11 | C10 | N2 | H17 | 52.9° | 95.0° |
| C10 | N2 | C9 | H17 | 180.0° | 180.0° |
| C10 | N2 | C9 | O2 | 0.1° | 0.0° |
| C10 | N2 | C9 | C8 | 179.3° | 180.0° |
| N2 | C10 | C11 | H2 | 60.0° | 60.0° |
| N2 | C10 | C11 | H3 | 60.0° | 60.1° |
| N2 | C10 | C11 | H4 | 180.0° | 180.0° |
| N2 | C9 | O2 | C8 | 179.2° | 179.9° |
| N2 | C9 | C8 | N1 | 167.3° | 180.0° |
| C9 | N2 | C10 | H1 | 6.4° | 35.0° |
| N2 | C9 | C8 | H14 | 48.0° | 60.0° |
| N2 | C9 | C8 | H15 | 73.4° | 60.0° |
| O2 | C9 | C8 | N1 | 11.9° | 0.1° |
| O2 | C9 | C8 | H14 | 131.2° | 120.1° |
| O2 | C9 | C8 | H15 | 107.4° | 120.0° |
| O2 | C9 | N2 | H17 | 179.8° | 180.0° |
| C9 | C8 | N1 | H14 | 119.3° | 120.0° |
| C9 | C8 | N1 | H15 | 119.3° | 120.0° |
| C9 | C8 | N1 | C7 | 126.2° | 180.0° |
| C9 | C8 | H14 | H15 | 122.0° | 120.0° |
| C9 | C8 | N1 | H16 | 53.8° | 0.0° |
| C8 | C9 | N2 | H17 | 0.6° | 0.0° |
| C8 | N1 | C7 | H16 | 180.0° | 180.0° |
| C8 | N1 | C7 | O1 | 0.4° | 0.0° |
| C8 | N1 | C7 | C5 | 179.4° | 180.0° |
| N1 | C8 | H14 | H15 | 122.0° | 120.0° |
| N1 | C7 | O1 | C5 | 178.9° | 180.0° |
| N1 | C7 | C5 | C4 | 140.6° | 180.0° |
| N1 | C7 | C5 | C6 | 38.8° | 0.2° |
| C7 | N1 | C8 | H14 | 6.9° | 60.0° |
| C7 | N1 | C8 | H15 | 114.5° | 60.0° |
| O1 | C7 | C5 | C4 | 38.3° | 0.0° |
| O1 | C7 | C5 | C6 | 142.2° | 179.8° |
| O1 | C7 | N1 | H16 | 179.6° | 180.0° |
| C7 | C5 | C4 | C6 | 179.5° | 179.8° |
| C7 | C5 | C4 | C3 | 179.6° | 180.0° |
| C7 | C5 | C6 | C1 | 179.6° | 179.7° |
| C7 | C5 | C4 | H12 | 0.4° | 0.0° |
| C7 | C5 | C6 | H13 | 0.5° | 0.2° |
| C5 | C7 | N1 | H16 | 0.6° | 0.0° |
| C5 | C4 | C3 | H12 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C5 | C4 | C3 | CL1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H13 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C5 | C6 | C1 | H13 | 180.0° | 179.6° |
| C5 | C6 | C1 | C2 | 0.0° | 0.5° |
| C5 | C6 | C1 | H10 | 180.0° | 179.8° |
| C6 | C5 | C4 | H12 | 179.9° | 179.8° |
| C4 | C3 | CL1 | C2 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H11 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H10 | 180.0° | 179.8° |
| C6 | C1 | C2 | H11 | 180.0° | 179.8° |
| CL1 | C3 | C2 | C1 | 179.9° | 180.0° |
| CL1 | C3 | C2 | H11 | 0.1° | 0.0° |
| CL1 | C3 | C4 | H12 | 0.1° | 0.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C2 | C3 | C4 | H12 | 179.9° | 180.0° |
| C2 | C1 | C6 | H13 | 180.0° | 180.0° |
| H1 | C10 | C11 | H2 | 61.4° | 60.0° |
| H1 | C10 | C11 | H3 | 178.6° | 179.9° |
| H1 | C10 | C11 | H4 | 58.6° | 60.0° |
| H1 | C10 | N2 | H17 | 173.6° | 145.0° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H5 | C13 | C14 | H6 | 0.1° | 0.0° |
| H6 | C14 | C15 | H7 | 0.0° | 0.1° |
| H7 | C15 | C16 | H8 | 0.0° | 0.1° |
| H8 | C16 | C17 | H9 | 0.1° | 0.2° |
| H10 | C1 | C2 | H11 | 0.0° | 0.0° |
| H10 | C1 | C6 | H13 | 0.0° | 0.2° |
| H14 | C8 | N1 | H16 | 173.1° | 120.0° |
| H15 | C8 | N1 | H16 | 65.5° | 120.0° |
