9ZY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C13 | doub | 1.22Å | 1.22Å | |
| O2 | C13 | sing | 1.35Å | 1.29Å | |
| C13 | C9 | sing | 1.48Å | 1.50Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| CL | C10 | sing | 1.74Å | 1.73Å | |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C6 | sing | 1.48Å | 1.48Å | |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.43Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C1 | sing | 1.41Å | 1.44Å | |
| C4 | O1 | sing | 1.35Å | 1.37Å | |
| O1 | C3 | sing | 1.34Å | 1.42Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.36Å | 1.36Å | |
| C3 | C2 | sing | 1.41Å | 1.44Å | |
| C3 | O | doub | 1.22Å | 1.21Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | O2 | 122.7° | 120.0° |
| O3 | C13 | C9 | 121.7° | 120.0° |
| O2 | C13 | C9 | 115.5° | 120.0° |
| C13 | O2 | H5 | 109.5° | 117.1° |
| C13 | C9 | C8 | 118.6° | 120.1° |
| C13 | C9 | C10 | 123.0° | 120.1° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C16 | C15 | C14 | 120.3° | 119.9° |
| C16 | C15 | H4 | 119.9° | 120.0° |
| C15 | C16 | H13 | 119.8° | 119.9° |
| C16 | C17 | C18 | 119.9° | 120.3° |
| C16 | C17 | H12 | 120.0° | 119.9° |
| C17 | C16 | H13 | 119.8° | 119.9° |
| C8 | C9 | C10 | 118.2° | 119.8° |
| C9 | C8 | C7 | 120.7° | 119.8° |
| C9 | C8 | H1 | 119.6° | 120.1° |
| C9 | C10 | CL | 120.4° | 120.0° |
| C9 | C10 | C11 | 121.5° | 119.9° |
| C15 | C14 | C6 | 120.7° | 120.1° |
| C15 | C14 | C19 | 118.7° | 119.8° |
| C14 | C15 | H4 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C17 | C18 | H11 | 119.9° | 120.0° |
| C18 | C17 | H12 | 120.1° | 119.8° |
| CL | C10 | C11 | 118.2° | 120.0° |
| C8 | C7 | N1 | 119.9° | 120.0° |
| C8 | C7 | C12 | 119.6° | 120.1° |
| C7 | C8 | H1 | 119.7° | 120.2° |
| C10 | C11 | C12 | 120.0° | 120.2° |
| C10 | C11 | H2 | 120.1° | 119.9° |
| C6 | N | N1 | 105.6° | 109.6° |
| N | C6 | C14 | 119.0° | 126.5° |
| N | C6 | C5 | 111.6° | 107.1° |
| N | N1 | C7 | 119.2° | 125.2° |
| N | N1 | C4 | 109.7° | 109.6° |
| C6 | C14 | C19 | 120.5° | 120.1° |
| C14 | C6 | C5 | 129.2° | 126.4° |
| C14 | C19 | C18 | 120.5° | 119.8° |
| C14 | C19 | H10 | 119.7° | 120.1° |
| C18 | C19 | H10 | 119.8° | 120.1° |
| C19 | C18 | H11 | 119.9° | 119.9° |
| N1 | C7 | C12 | 120.4° | 120.0° |
| C7 | N1 | C4 | 131.1° | 125.2° |
| C7 | C12 | C11 | 120.0° | 120.3° |
| C7 | C12 | H3 | 120.0° | 119.9° |
| C6 | C5 | C4 | 103.6° | 106.6° |
| C6 | C5 | C1 | 140.4° | 133.6° |
| C12 | C11 | H2 | 120.0° | 119.9° |
| C11 | C12 | H3 | 120.0° | 119.8° |
| N1 | C4 | C5 | 109.4° | 107.2° |
| N1 | C4 | O1 | 122.8° | 132.9° |
| C4 | C5 | C1 | 116.0° | 119.8° |
| C5 | C4 | O1 | 127.8° | 120.0° |
| C5 | C1 | C | 121.3° | 120.6° |
| C5 | C1 | C2 | 119.0° | 118.8° |
| C4 | O1 | C3 | 116.5° | 121.0° |
| O1 | C3 | C2 | 117.5° | 120.9° |
| O1 | C3 | O | 116.6° | 119.6° |
| C | C1 | C2 | 119.7° | 120.6° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C2 | C3 | 123.1° | 119.5° |
| C1 | C2 | H6 | 118.4° | 120.2° |
| C2 | C3 | O | 125.9° | 119.6° |
| C3 | C2 | H6 | 118.5° | 120.2° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | O2 | C9 | 177.5° | 180.0° |
| O3 | C13 | C9 | C8 | 84.2° | 180.0° |
| O3 | C13 | C9 | C10 | 90.9° | 0.0° |
| O3 | C13 | O2 | H5 | 0.0° | 0.1° |
| O2 | C13 | C9 | C8 | 98.2° | 0.0° |
| O2 | C13 | C9 | C10 | 86.6° | 180.0° |
| C13 | C9 | C8 | C10 | 175.4° | 180.0° |
| C13 | C9 | C10 | CL | 6.1° | 0.0° |
| C13 | C9 | C8 | C7 | 174.3° | 180.0° |
| C13 | C9 | C10 | C11 | 174.6° | 180.0° |
| C13 | C9 | C8 | H1 | 5.7° | 0.0° |
| C9 | C13 | O2 | H5 | 177.5° | 180.0° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.3° |
| C16 | C15 | C14 | C6 | 175.5° | 179.9° |
| C16 | C15 | C14 | C19 | 1.6° | 0.3° |
| C15 | C16 | C17 | H12 | 179.4° | 180.0° |
| C17 | C16 | C15 | C14 | 1.7° | 0.1° |
| C16 | C17 | C18 | H12 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.5° | 0.2° |
| C17 | C16 | C15 | H4 | 178.3° | 180.0° |
| C16 | C17 | C18 | H11 | 179.5° | 179.7° |
| C8 | C9 | C10 | CL | 178.8° | 180.0° |
| C9 | C8 | C7 | H1 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C7 | N1 | 177.8° | 180.0° |
| C9 | C8 | C7 | C12 | 0.8° | 0.3° |
| C9 | C10 | CL | C11 | 179.3° | 179.9° |
| C10 | C9 | C8 | C7 | 1.0° | 0.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C9 | C8 | H1 | 178.9° | 180.0° |
| C9 | C10 | C11 | H2 | 179.7° | 179.9° |
| C15 | C14 | C6 | N | 45.7° | 45.1° |
| C15 | C14 | C6 | C19 | 177.0° | 179.7° |
| C15 | C14 | C19 | C18 | 0.5° | 0.3° |
| C15 | C14 | C6 | C5 | 138.9° | 134.9° |
| C15 | C14 | C19 | H10 | 179.5° | 179.7° |
| C14 | C15 | C16 | H13 | 178.3° | 179.9° |
| C17 | C18 | C19 | C14 | 0.5° | 0.1° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | H10 | 179.4° | 180.0° |
| C18 | C17 | C16 | H13 | 179.4° | 179.8° |
| CL | C10 | C11 | C12 | 179.6° | 179.7° |
| CL | C10 | C11 | H2 | 0.4° | 0.0° |
| C8 | C7 | N1 | N | 12.8° | 34.8° |
| C8 | C7 | N1 | C12 | 176.9° | 179.7° |
| C8 | C7 | C12 | C11 | 0.0° | 0.6° |
| C8 | C7 | N1 | C4 | 166.6° | 145.3° |
| C8 | C7 | C12 | H3 | 179.9° | 179.7° |
| C10 | C11 | C12 | C7 | 0.5° | 0.6° |
| C10 | C11 | C12 | H2 | 180.0° | 179.7° |
| C10 | C11 | C12 | H3 | 179.5° | 179.7° |
| N | C6 | C14 | C5 | 175.4° | 180.0° |
| N | C6 | C14 | C19 | 131.3° | 134.5° |
| C6 | N | N1 | C7 | 179.8° | 179.7° |
| C6 | N | N1 | C4 | 0.2° | 0.4° |
| N | C6 | C5 | C4 | 1.2° | 0.0° |
| N | C6 | C5 | C1 | 178.0° | 179.9° |
| N1 | N | C6 | C14 | 175.6° | 179.8° |
| N | N1 | C7 | C4 | 179.5° | 179.9° |
| N | N1 | C7 | C12 | 170.3° | 144.8° |
| N1 | N | C6 | C5 | 0.6° | 0.2° |
| N | N1 | C4 | C5 | 1.0° | 0.4° |
| N | N1 | C4 | O1 | 178.5° | 179.9° |
| C6 | C14 | C19 | C18 | 176.6° | 180.0° |
| C14 | C6 | C5 | C4 | 174.5° | 180.0° |
| C14 | C6 | C5 | C1 | 6.3° | 0.1° |
| C6 | C14 | C15 | H4 | 4.5° | 0.1° |
| C6 | C14 | C19 | H10 | 3.4° | 0.1° |
| C14 | C19 | C18 | H10 | 180.0° | 179.9° |
| C19 | C14 | C6 | C5 | 44.1° | 45.4° |
| C19 | C14 | C15 | H4 | 178.4° | 179.7° |
| C14 | C19 | C18 | H11 | 179.5° | 180.0° |
| C19 | C18 | C17 | H12 | 179.5° | 179.9° |
| N1 | C7 | C12 | C11 | 177.0° | 179.7° |
| C7 | N1 | C4 | C5 | 179.5° | 179.7° |
| C7 | N1 | C4 | O1 | 1.0° | 0.0° |
| N1 | C7 | C8 | H1 | 2.2° | 0.0° |
| N1 | C7 | C12 | H3 | 3.0° | 0.1° |
| C7 | C12 | C11 | H3 | 180.0° | 179.6° |
| C12 | C7 | N1 | C4 | 10.3° | 35.0° |
| C12 | C7 | C8 | H1 | 179.2° | 179.7° |
| C7 | C12 | C11 | H2 | 179.5° | 179.7° |
| C6 | C5 | C4 | N1 | 1.3° | 0.3° |
| C6 | C5 | C4 | C1 | 179.4° | 179.9° |
| C6 | C5 | C4 | O1 | 178.2° | 180.0° |
| C6 | C5 | C1 | C | 0.5° | 0.0° |
| C6 | C5 | C1 | C2 | 178.2° | 180.0° |
| N1 | C4 | C5 | O1 | 179.5° | 179.7° |
| N1 | C4 | C5 | C1 | 178.2° | 179.8° |
| N1 | C4 | O1 | C3 | 176.6° | 179.7° |
| C5 | C4 | O1 | C3 | 4.0° | 0.0° |
| C4 | C5 | C1 | C | 179.6° | 180.0° |
| C4 | C5 | C1 | C2 | 0.9° | 0.1° |
| C1 | C5 | C4 | O1 | 2.4° | 0.1° |
| C5 | C1 | C | C2 | 178.7° | 180.0° |
| C5 | C1 | C2 | C3 | 2.2° | 0.1° |
| C5 | C1 | C2 | H6 | 177.8° | 179.9° |
| C5 | C1 | C | H7 | 180.0° | 84.9° |
| C5 | C1 | C | H8 | 60.0° | 155.1° |
| C5 | C1 | C | H9 | 60.0° | 35.1° |
| C4 | O1 | C3 | C2 | 2.4° | 0.0° |
| C4 | O1 | C3 | O | 179.4° | 180.0° |
| O1 | C3 | C2 | C1 | 0.5° | 0.0° |
| O1 | C3 | C2 | O | 178.1° | 180.0° |
| O1 | C3 | C2 | H6 | 179.5° | 180.0° |
| C | C1 | C2 | C3 | 179.1° | 180.0° |
| C | C1 | C2 | H6 | 0.9° | 0.0° |
| C1 | C | H7 | H8 | 120.0° | 119.9° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | O | 177.5° | 180.0° |
| C2 | C1 | C | H7 | 1.3° | 95.0° |
| C2 | C1 | C | H8 | 121.3° | 24.9° |
| C2 | C1 | C | H9 | 118.7° | 145.0° |
| O | C3 | C2 | H6 | 2.5° | 0.0° |
| H2 | C11 | C12 | H3 | 0.5° | 0.0° |
| H4 | C15 | C16 | H13 | 1.7° | 0.1° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C19 | C18 | H11 | 0.5° | 0.1° |
| H11 | C18 | C17 | H12 | 0.5° | 0.0° |
| H12 | C17 | C16 | H13 | 0.6° | 0.2° |
