Z72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| OA | C1 | sing | 1.35Å | 1.44Å | |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.41Å | |
| C4 | O3 | sing | 1.43Å | 1.45Å | |
| C8 | C4 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.54Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.55Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C12 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | O10 | sing | 1.36Å | 1.40Å | |
| C17 | CA | sing | 1.40Å | 1.43Å | |
| OB | CA | doub | 1.22Å | 1.24Å | |
| CA | OA | sing | 1.34Å | 1.42Å | |
| O10 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.37Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.47Å | 1.41Å | |
| N16 | C15 | sing | 1.38Å | 1.43Å | |
| C17 | C15 | doub | 1.38Å | 1.36Å | |
| C18 | N16 | sing | 1.39Å | 1.45Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.40Å | 1.34Å | Aromatic |
| C24 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | CL20 | sing | 1.74Å | 1.71Å | |
| N22 | C21 | doub | 1.32Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N22 | C23 | sing | 1.32Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | CL25 | sing | 1.74Å | 1.71Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C1 | OA | 119.8° | 119.9° |
| C14 | C1 | C2 | 121.6° | 119.4° |
| C1 | C14 | C13 | 118.9° | 120.1° |
| C1 | C14 | C15 | 118.9° | 118.9° |
| OA | C1 | C2 | 118.5° | 120.7° |
| C1 | OA | CA | 119.8° | 121.9° |
| C1 | C2 | C9 | 119.6° | 119.7° |
| C1 | C2 | O3 | 120.2° | 120.2° |
| C9 | C2 | O3 | 120.0° | 120.1° |
| C2 | C9 | C12 | 121.0° | 120.5° |
| C2 | C9 | O10 | 119.2° | 119.7° |
| C2 | O3 | C4 | 113.3° | 116.9° |
| O3 | C4 | C8 | 111.0° | 110.5° |
| O3 | C4 | C5 | 111.0° | 110.4° |
| O3 | C4 | H4 | 106.6° | 110.4° |
| C8 | C4 | C5 | 107.2° | 104.2° |
| C8 | C4 | H4 | 110.5° | 110.7° |
| C4 | C8 | C7 | 107.3° | 102.8° |
| C4 | C8 | H8 | 110.2° | 110.7° |
| C4 | C8 | H8A | 110.2° | 110.8° |
| C5 | C4 | H4 | 110.5° | 110.5° |
| C4 | C5 | C6 | 107.6° | 106.6° |
| C4 | C5 | H5 | 110.1° | 110.1° |
| C4 | C5 | H5A | 110.1° | 110.0° |
| C6 | C5 | H5 | 110.1° | 110.1° |
| C6 | C5 | H5A | 110.1° | 110.0° |
| C5 | C6 | C7 | 107.4° | 106.6° |
| C5 | C6 | H6 | 110.2° | 110.0° |
| C5 | C6 | H6A | 110.2° | 110.1° |
| H5 | C5 | H5A | 108.8° | 110.1° |
| C7 | C6 | H6 | 110.1° | 110.0° |
| C7 | C6 | H6A | 110.2° | 110.1° |
| C6 | C7 | C8 | 107.5° | 104.2° |
| C6 | C7 | H7 | 110.1° | 110.5° |
| C6 | C7 | H7A | 110.1° | 110.5° |
| H6 | C6 | H6A | 108.8° | 110.0° |
| C8 | C7 | H7 | 110.1° | 110.5° |
| C8 | C7 | H7A | 110.1° | 110.6° |
| C7 | C8 | H8 | 110.2° | 110.7° |
| C7 | C8 | H8A | 110.2° | 110.8° |
| H7 | C7 | H7A | 108.8° | 110.4° |
| H8 | C8 | H8A | 108.7° | 110.8° |
| C12 | C9 | O10 | 119.8° | 119.8° |
| C9 | C12 | C13 | 119.0° | 120.4° |
| C9 | C12 | H12 | 120.5° | 119.8° |
| C9 | O10 | C11 | 114.0° | 117.0° |
| C17 | CA | OB | 126.2° | 119.1° |
| C17 | CA | OA | 118.2° | 121.9° |
| CA | C17 | C15 | 121.1° | 119.6° |
| CA | C17 | H17 | 119.5° | 120.2° |
| OB | CA | OA | 115.7° | 119.1° |
| O10 | C11 | H11 | 109.5° | 109.5° |
| O10 | C11 | H11A | 109.4° | 109.5° |
| O10 | C11 | H11B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| C13 | C12 | H12 | 120.5° | 119.8° |
| C12 | C13 | C14 | 119.9° | 119.9° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.1° |
| C13 | C14 | C15 | 122.2° | 121.0° |
| C14 | C15 | N16 | 118.2° | 121.1° |
| C14 | C15 | C17 | 122.1° | 117.8° |
| N16 | C15 | C17 | 119.7° | 121.1° |
| C15 | N16 | C18 | 121.8° | 120.0° |
| C15 | N16 | HN16 | 119.1° | 120.0° |
| C15 | C17 | H17 | 119.5° | 120.2° |
| C18 | N16 | HN16 | 119.1° | 120.0° |
| N16 | C18 | C19 | 119.5° | 120.8° |
| N16 | C18 | C24 | 120.2° | 120.9° |
| C19 | C18 | C24 | 120.3° | 118.3° |
| C18 | C19 | C21 | 120.1° | 119.0° |
| C18 | C19 | CL20 | 119.9° | 120.5° |
| C18 | C24 | C23 | 120.0° | 119.0° |
| C18 | C24 | CL25 | 120.5° | 120.5° |
| C21 | C19 | CL20 | 119.9° | 120.5° |
| C19 | C21 | N22 | 121.1° | 120.9° |
| C19 | C21 | H21 | 119.5° | 119.5° |
| N22 | C21 | H21 | 119.4° | 119.6° |
| C21 | N22 | C23 | 117.6° | 121.9° |
| N22 | C23 | C24 | 120.9° | 120.9° |
| N22 | C23 | H23 | 119.6° | 119.5° |
| C24 | C23 | H23 | 119.5° | 119.6° |
| C23 | C24 | CL25 | 119.5° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C1 | OA | C2 | 177.2° | 179.7° |
| C14 | C1 | C2 | C9 | 0.2° | 0.3° |
| C14 | C1 | C2 | O3 | 175.9° | 179.7° |
| C14 | C1 | OA | CA | 0.5° | 0.3° |
| C1 | C14 | C13 | C12 | 0.5° | 0.6° |
| C1 | C14 | C13 | C15 | 179.4° | 179.4° |
| C1 | C14 | C13 | H13 | 179.5° | 179.8° |
| C1 | C14 | C15 | N16 | 175.3° | 180.0° |
| C1 | C14 | C15 | C17 | 4.3° | 0.0° |
| OA | C1 | C2 | C9 | 177.3° | 180.0° |
| OA | C1 | C2 | O3 | 7.0° | 0.0° |
| C1 | OA | CA | C17 | 1.3° | 0.1° |
| C1 | OA | CA | OB | 178.8° | 180.0° |
| OA | C1 | C14 | C13 | 177.4° | 179.7° |
| OA | C1 | C14 | C15 | 3.2° | 0.3° |
| C1 | C2 | C9 | O3 | 175.8° | 180.0° |
| C1 | C2 | O3 | C4 | 45.4° | 90.0° |
| C1 | C2 | C9 | C12 | 0.3° | 0.0° |
| C1 | C2 | C9 | O10 | 178.8° | 180.0° |
| C2 | C1 | OA | CA | 177.7° | 180.0° |
| C2 | C1 | C14 | C13 | 0.3° | 0.6° |
| C2 | C1 | C14 | C15 | 179.7° | 180.0° |
| C9 | C2 | O3 | C4 | 130.3° | 89.9° |
| C2 | C9 | C12 | O10 | 178.6° | 180.0° |
| C2 | C9 | O10 | C11 | 174.5° | 180.0° |
| C2 | C9 | C12 | C13 | 0.5° | 0.0° |
| C2 | C9 | C12 | H12 | 179.5° | 179.9° |
| C2 | O3 | C4 | C8 | 124.2° | 95.3° |
| C2 | O3 | C4 | C5 | 116.7° | 150.0° |
| C2 | O3 | C4 | H4 | 3.7° | 27.5° |
| O3 | C2 | C9 | C12 | 176.0° | 180.0° |
| O3 | C2 | C9 | O10 | 5.4° | 0.0° |
| O3 | C4 | C8 | C5 | 121.4° | 118.6° |
| O3 | C4 | C8 | H4 | 118.1° | 122.6° |
| O3 | C4 | C5 | H4 | 118.1° | 122.5° |
| O3 | C4 | C5 | C6 | 109.6° | 142.3° |
| O3 | C4 | C5 | H5 | 10.4° | 23.0° |
| O3 | C4 | C5 | H5A | 130.4° | 98.5° |
| O3 | C4 | C8 | C7 | 103.8° | 156.6° |
| O3 | C4 | C8 | H8 | 136.2° | 85.2° |
| O3 | C4 | C8 | H8A | 16.2° | 38.2° |
| C8 | C4 | C5 | H4 | 120.5° | 118.9° |
| C8 | C4 | C5 | C6 | 11.8° | 23.6° |
| C8 | C4 | C5 | H5 | 131.8° | 95.7° |
| C8 | C4 | C5 | H5A | 108.2° | 142.9° |
| C4 | C8 | C7 | C6 | 16.7° | 38.0° |
| C4 | C8 | C7 | H8 | 120.0° | 118.3° |
| C4 | C8 | C7 | H8A | 120.0° | 118.3° |
| C4 | C8 | C7 | H7 | 103.3° | 156.7° |
| C4 | C8 | C7 | H7A | 136.7° | 80.8° |
| C4 | C8 | H8 | H8A | 120.9° | 123.3° |
| C4 | C5 | C6 | H5 | 120.0° | 119.3° |
| C4 | C5 | C6 | H5A | 120.0° | 119.3° |
| C4 | C5 | H5 | H5A | 120.8° | 121.4° |
| C4 | C5 | C6 | C7 | 1.5° | 0.0° |
| C4 | C5 | C6 | H6 | 118.5° | 119.3° |
| C4 | C5 | C6 | H6A | 121.5° | 119.3° |
| C5 | C4 | C8 | C7 | 17.6° | 38.0° |
| C5 | C4 | C8 | H8 | 102.4° | 156.2° |
| C5 | C4 | C8 | H8A | 137.6° | 80.4° |
| H4 | C4 | C5 | C6 | 132.3° | 95.2° |
| H4 | C4 | C5 | H5 | 107.8° | 145.5° |
| H4 | C4 | C5 | H5A | 12.3° | 24.0° |
| H4 | C4 | C8 | C7 | 138.1° | 80.8° |
| H4 | C4 | C8 | H8 | 18.1° | 37.5° |
| H4 | C4 | C8 | H8A | 101.9° | 160.9° |
| C6 | C5 | H5 | H5A | 120.8° | 121.4° |
| C5 | C6 | C7 | H6 | 120.0° | 119.3° |
| C5 | C6 | C7 | H6A | 120.0° | 119.3° |
| C5 | C6 | H6 | H6A | 120.8° | 121.4° |
| C5 | C6 | C7 | C8 | 9.4° | 23.6° |
| C5 | C6 | C7 | H7 | 110.6° | 142.3° |
| C5 | C6 | C7 | H7A | 129.4° | 95.2° |
| H5 | C5 | C6 | C7 | 121.5° | 119.3° |
| H5 | C5 | C6 | H6 | 1.5° | 0.0° |
| H5 | C5 | C6 | H6A | 118.5° | 121.4° |
| H5A | C5 | C6 | C7 | 118.5° | 119.3° |
| H5A | C5 | C6 | H6 | 121.5° | 121.4° |
| H5A | C5 | C6 | H6A | 1.5° | 0.1° |
| C7 | C6 | H6 | H6A | 120.8° | 121.4° |
| C6 | C7 | C8 | H7 | 120.0° | 118.8° |
| C6 | C7 | C8 | H7A | 120.0° | 118.7° |
| C6 | C7 | H7 | H7A | 120.8° | 122.6° |
| C6 | C7 | C8 | H8 | 103.3° | 156.2° |
| C6 | C7 | C8 | H8A | 136.7° | 80.4° |
| H6 | C6 | C7 | C8 | 129.4° | 95.7° |
| H6 | C6 | C7 | H7 | 9.4° | 23.1° |
| H6 | C6 | C7 | H7A | 110.6° | 145.5° |
| H6A | C6 | C7 | C8 | 110.6° | 142.9° |
| H6A | C6 | C7 | H7 | 129.4° | 98.3° |
| H6A | C6 | C7 | H7A | 9.4° | 24.1° |
| C8 | C7 | H7 | H7A | 120.8° | 122.6° |
| C7 | C8 | H8 | H8A | 120.9° | 123.4° |
| H7 | C7 | C8 | H8 | 136.7° | 85.0° |
| H7 | C7 | C8 | H8A | 16.7° | 38.4° |
| H7A | C7 | C8 | H8 | 16.7° | 37.5° |
| H7A | C7 | C8 | H8A | 103.3° | 160.9° |
| C12 | C9 | O10 | C11 | 4.0° | 0.0° |
| C9 | C12 | C13 | H12 | 180.0° | 180.0° |
| C9 | C12 | C13 | C14 | 0.6° | 0.3° |
| C9 | C12 | C13 | H13 | 179.4° | 179.9° |
| C9 | O10 | C11 | H11 | 180.0° | 60.0° |
| C9 | O10 | C11 | H11A | 60.0° | 60.0° |
| C9 | O10 | C11 | H11B | 60.0° | 180.0° |
| O10 | C9 | C12 | C13 | 179.1° | 180.0° |
| O10 | C9 | C12 | H12 | 0.9° | 0.1° |
| C17 | CA | OB | OA | 179.9° | 179.9° |
| CA | C17 | C15 | C14 | 2.6° | 0.3° |
| CA | C17 | C15 | N16 | 177.0° | 179.7° |
| CA | C17 | C15 | H17 | 180.0° | 179.7° |
| OB | CA | C17 | C15 | 179.8° | 179.8° |
| OB | CA | C17 | H17 | 0.2° | 0.1° |
| OA | CA | C17 | C15 | 0.3° | 0.3° |
| OA | CA | C17 | H17 | 179.7° | 180.0° |
| O10 | C11 | H11 | H11A | 120.0° | 120.0° |
| O10 | C11 | H11 | H11B | 120.0° | 120.0° |
| O10 | C11 | H11A | H11B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 180.0° | 180.0° |
| H12 | C12 | C13 | C14 | 179.4° | 179.7° |
| H12 | C12 | C13 | H13 | 0.6° | 0.0° |
| C13 | C14 | C15 | N16 | 4.1° | 0.5° |
| C13 | C14 | C15 | C17 | 176.3° | 179.5° |
| H13 | C13 | C14 | C15 | 0.1° | 0.4° |
| C14 | C15 | N16 | C17 | 179.6° | 180.0° |
| C14 | C15 | N16 | C18 | 170.7° | 58.8° |
| C14 | C15 | N16 | HN16 | 9.3° | 121.2° |
| C14 | C15 | C17 | H17 | 177.4° | 180.0° |
| C15 | N16 | C18 | HN16 | 180.0° | 179.9° |
| N16 | C15 | C17 | H17 | 3.0° | 0.0° |
| C15 | N16 | C18 | C19 | 111.6° | 152.9° |
| C15 | N16 | C18 | C24 | 65.8° | 27.2° |
| C17 | C15 | N16 | C18 | 8.8° | 121.2° |
| C17 | C15 | N16 | HN16 | 171.2° | 58.8° |
| N16 | C18 | C19 | C24 | 177.4° | 179.8° |
| N16 | C18 | C19 | C21 | 176.9° | 180.0° |
| N16 | C18 | C19 | CL20 | 0.3° | 0.1° |
| N16 | C18 | C24 | C23 | 176.8° | 179.7° |
| N16 | C18 | C24 | CL25 | 4.1° | 0.3° |
| HN16 | N16 | C18 | C19 | 68.4° | 27.1° |
| HN16 | N16 | C18 | C24 | 114.2° | 152.7° |
| C18 | C19 | C21 | CL20 | 177.3° | 179.9° |
| C18 | C19 | C21 | N22 | 0.3° | 0.0° |
| C18 | C19 | C21 | H21 | 179.7° | 179.9° |
| C19 | C18 | C24 | C23 | 0.6° | 0.5° |
| C19 | C18 | C24 | CL25 | 178.5° | 179.9° |
| C24 | C18 | C19 | C21 | 0.5° | 0.2° |
| C24 | C18 | C19 | CL20 | 177.8° | 179.7° |
| C18 | C24 | C23 | N22 | 0.4° | 0.6° |
| C18 | C24 | C23 | CL25 | 179.1° | 179.4° |
| C18 | C24 | C23 | H23 | 179.5° | 179.7° |
| C19 | C21 | N22 | H21 | 180.0° | 180.0° |
| C19 | C21 | N22 | C23 | 0.1° | 0.0° |
| CL20 | C19 | C21 | N22 | 177.6° | 179.9° |
| CL20 | C19 | C21 | H21 | 2.4° | 0.0° |
| C21 | N22 | C23 | C24 | 0.2° | 0.4° |
| C21 | N22 | C23 | H23 | 179.8° | 180.0° |
| H21 | C21 | N22 | C23 | 179.8° | 180.0° |
| N22 | C23 | C24 | H23 | 180.0° | 179.7° |
| N22 | C23 | C24 | CL25 | 178.6° | 180.0° |
| H23 | C23 | C24 | CL25 | 1.4° | 0.3° |
