ZSY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.22Å | 1.22Å | |
| C1 | C | sing | 1.47Å | 1.50Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.40Å | |
| C5 | C6 | doub | 1.36Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.33Å | Aromatic |
| C8 | O1 | sing | 1.34Å | 1.39Å | Aromatic |
| O1 | C5 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | N | sing | 1.33Å | 1.34Å | Aromatic |
| N | C9 | doub | 1.32Å | 1.36Å | Aromatic |
| C9 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| O2 | C9 | sing | 1.35Å | 1.36Å | |
| N1 | C | sing | 1.35Å | 1.35Å | |
| C10 | N1 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | N1 | sing | 1.46Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | C16 | sing | 1.53Å | 1.49Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 118.9° | 120.0° |
| O | C | N1 | 121.7° | 120.0° |
| C | C1 | C2 | 122.9° | 120.5° |
| C | C1 | C9 | 120.0° | 120.5° |
| C1 | C | N1 | 118.9° | 120.0° |
| C1 | C2 | C3 | 119.9° | 118.6° |
| C2 | C1 | C9 | 117.0° | 119.0° |
| C1 | C2 | H | 120.0° | 120.7° |
| C2 | C3 | C4 | 118.7° | 119.5° |
| C2 | C3 | H1 | 120.6° | 120.3° |
| C3 | C2 | H | 120.1° | 120.7° |
| C3 | C4 | C5 | 123.8° | 119.5° |
| C3 | C4 | N | 123.5° | 120.9° |
| C4 | C3 | H1 | 120.7° | 120.2° |
| C4 | C5 | C6 | 131.4° | 125.9° |
| C4 | C5 | O1 | 117.3° | 126.0° |
| C5 | C4 | N | 112.4° | 119.6° |
| C5 | C6 | C7 | 105.7° | 106.7° |
| C6 | C5 | O1 | 111.2° | 108.1° |
| C5 | C6 | H2 | 127.1° | 126.6° |
| C6 | C7 | C8 | 106.8° | 107.0° |
| C6 | C7 | H3 | 126.6° | 126.5° |
| C7 | C6 | H2 | 127.1° | 126.6° |
| C7 | C8 | O1 | 110.4° | 108.7° |
| C8 | C7 | H3 | 126.6° | 126.5° |
| C7 | C8 | H4 | 124.8° | 125.6° |
| C8 | O1 | C5 | 105.8° | 109.5° |
| O1 | C8 | H4 | 124.8° | 125.7° |
| C4 | N | C9 | 116.8° | 121.5° |
| N | C9 | C1 | 124.1° | 120.4° |
| N | C9 | O2 | 113.6° | 119.8° |
| C1 | C9 | O2 | 122.0° | 119.8° |
| C9 | O2 | H5 | 109.5° | 114.0° |
| C | N1 | C10 | 117.4° | 120.0° |
| C | N1 | C16 | 123.4° | 120.0° |
| N1 | C10 | C11 | 116.1° | 109.4° |
| C10 | N1 | C16 | 118.8° | 120.0° |
| N1 | C10 | H7 | 107.8° | 109.4° |
| N1 | C10 | H6 | 107.8° | 109.5° |
| C10 | C11 | C12 | 122.3° | 119.6° |
| C10 | C11 | N2 | 115.5° | 119.6° |
| C11 | C10 | H7 | 107.8° | 109.5° |
| C11 | C10 | H6 | 107.8° | 109.5° |
| C11 | C12 | C13 | 118.5° | 119.2° |
| C12 | C11 | N2 | 122.2° | 120.8° |
| C11 | C12 | H8 | 120.8° | 120.4° |
| C12 | C13 | C14 | 119.8° | 118.4° |
| C13 | C12 | H8 | 120.7° | 120.4° |
| C12 | C13 | H9 | 120.1° | 120.8° |
| C13 | C14 | C15 | 118.1° | 119.1° |
| C14 | C13 | H9 | 120.1° | 120.7° |
| C13 | C14 | H10 | 121.0° | 120.4° |
| C14 | C15 | N2 | 123.8° | 120.8° |
| C15 | C14 | H10 | 121.0° | 120.4° |
| C14 | C15 | H11 | 118.1° | 119.6° |
| C15 | N2 | C11 | 117.6° | 121.7° |
| N2 | C15 | H11 | 118.1° | 119.6° |
| N1 | C16 | C17 | 115.7° | 117.5° |
| N1 | C16 | C18 | 121.6° | 117.5° |
| N1 | C16 | H12 | 116.0° | 115.6° |
| C16 | C17 | C18 | 59.9° | 60.0° |
| C17 | C16 | C18 | 60.2° | 60.0° |
| C17 | C16 | H12 | 115.7° | 117.5° |
| C16 | C17 | H14 | 120.0° | 117.5° |
| C16 | C17 | H13 | 120.0° | 117.5° |
| C17 | C18 | C16 | 59.9° | 60.0° |
| C18 | C17 | H14 | 120.0° | 117.5° |
| C18 | C17 | H13 | 120.0° | 117.5° |
| C17 | C18 | H15 | 120.0° | 117.5° |
| C17 | C18 | H16 | 120.0° | 117.5° |
| C18 | C16 | H12 | 115.7° | 117.5° |
| C16 | C18 | H15 | 120.0° | 117.5° |
| C16 | C18 | H16 | 120.0° | 117.5° |
| H7 | C10 | H6 | 109.5° | 109.5° |
| H14 | C17 | H13 | 109.5° | 115.6° |
| H15 | C18 | H16 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | N1 | 172.3° | 179.9° |
| O | C | C1 | C2 | 78.6° | 142.6° |
| O | C | C1 | C9 | 98.4° | 37.5° |
| O | C | N1 | C10 | 4.7° | 176.5° |
| O | C | N1 | C16 | 177.8° | 3.8° |
| C | C1 | C2 | C9 | 177.1° | 180.0° |
| C | C1 | C2 | C3 | 176.5° | 180.0° |
| C | C1 | C9 | N | 178.6° | 180.0° |
| C | C1 | C9 | O2 | 5.6° | 0.3° |
| C1 | C | N1 | C10 | 167.3° | 3.6° |
| C1 | C | N1 | C16 | 5.7° | 176.2° |
| C | C1 | C2 | H | 3.5° | 0.1° |
| C1 | C2 | C3 | H | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C2 | C1 | C9 | N | 1.4° | 0.0° |
| C2 | C1 | C9 | O2 | 171.5° | 179.7° |
| C2 | C1 | C | N1 | 109.1° | 37.4° |
| C1 | C2 | C3 | H1 | 179.0° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 172.7° | 179.9° |
| C2 | C3 | C4 | N | 0.5° | 0.0° |
| C3 | C2 | C1 | C9 | 0.6° | 0.0° |
| C3 | C4 | C5 | N | 173.9° | 179.9° |
| C3 | C4 | C5 | C6 | 177.3° | 179.7° |
| C3 | C4 | C5 | O1 | 6.8° | 0.1° |
| C3 | C4 | N | C9 | 2.3° | 0.0° |
| C4 | C3 | C2 | H | 179.0° | 180.0° |
| C4 | C5 | C6 | O1 | 176.1° | 179.8° |
| C4 | C5 | C6 | C7 | 176.4° | 179.8° |
| C4 | C5 | O1 | C8 | 176.9° | 179.9° |
| C5 | C4 | N | C9 | 171.5° | 179.9° |
| C4 | C5 | C6 | H2 | 3.7° | 0.1° |
| C5 | C4 | C3 | H1 | 7.3° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.2° | 0.3° |
| C6 | C5 | O1 | C8 | 0.2° | 0.2° |
| C6 | C5 | C4 | N | 8.9° | 0.3° |
| C5 | C6 | C7 | H3 | 179.8° | 179.9° |
| C6 | C7 | C8 | H3 | 180.0° | 179.7° |
| C6 | C7 | C8 | O1 | 0.1° | 0.2° |
| C7 | C6 | C5 | O1 | 0.3° | 0.4° |
| C6 | C7 | C8 | H4 | 179.9° | 179.7° |
| C7 | C8 | O1 | H4 | 180.0° | 179.9° |
| C7 | C8 | O1 | C5 | 0.0° | 0.0° |
| C8 | C7 | C6 | H2 | 179.8° | 180.0° |
| O1 | C8 | C7 | H3 | 179.9° | 179.9° |
| O1 | C5 | C4 | N | 167.1° | 180.0° |
| C5 | O1 | C8 | H4 | 180.0° | 179.9° |
| O1 | C5 | C6 | H2 | 179.8° | 179.9° |
| C4 | N | C9 | C1 | 2.8° | 0.0° |
| C4 | N | C9 | O2 | 170.6° | 179.7° |
| N | C4 | C3 | H1 | 179.5° | 180.0° |
| N | C9 | C1 | O2 | 172.9° | 179.7° |
| N | C9 | O2 | H5 | 0.0° | 90.3° |
| C9 | C1 | C | N1 | 73.9° | 142.6° |
| C9 | C1 | C2 | H | 179.4° | 180.0° |
| C1 | C9 | O2 | H5 | 173.6° | 90.0° |
| C | N1 | C10 | C16 | 173.3° | 179.8° |
| C | N1 | C10 | C11 | 79.2° | 132.1° |
| C | N1 | C16 | C17 | 121.4° | 51.8° |
| C | N1 | C16 | C18 | 51.9° | 16.9° |
| C | N1 | C10 | H7 | 159.9° | 107.9° |
| C | N1 | C10 | H6 | 41.8° | 12.2° |
| C | N1 | C16 | H12 | 98.2° | 162.6° |
| N1 | C10 | C11 | H7 | 121.0° | 120.0° |
| N1 | C10 | C11 | H6 | 121.0° | 120.0° |
| N1 | C10 | C11 | C12 | 10.8° | 95.0° |
| N1 | C10 | C11 | N2 | 170.0° | 85.0° |
| C10 | N1 | C16 | C17 | 65.7° | 128.0° |
| C10 | N1 | C16 | C18 | 135.2° | 163.4° |
| N1 | C10 | H7 | H6 | 117.0° | 120.0° |
| C10 | N1 | C16 | H12 | 74.7° | 17.7° |
| C10 | C11 | C12 | N2 | 179.2° | 179.9° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C10 | C11 | N2 | C15 | 179.4° | 180.0° |
| C11 | C10 | N1 | C16 | 107.5° | 47.6° |
| C11 | C10 | H7 | H6 | 117.0° | 120.0° |
| C10 | C11 | C12 | H8 | 0.3° | 0.1° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.3° | 0.0° |
| C12 | C11 | N2 | C15 | 0.2° | 0.1° |
| C12 | C11 | C10 | H7 | 110.2° | 24.9° |
| C12 | C11 | C10 | H6 | 131.8° | 145.0° |
| C11 | C12 | C13 | H9 | 178.7° | 180.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C12 | C11 | N2 | 1.1° | 0.0° |
| C12 | C13 | C14 | H10 | 179.4° | 180.0° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | N2 | 0.3° | 0.0° |
| C14 | C13 | C12 | H8 | 178.7° | 180.0° |
| C13 | C14 | C15 | H11 | 179.7° | 180.0° |
| C14 | C15 | N2 | H11 | 180.0° | 180.0° |
| C14 | C15 | N2 | C11 | 0.5° | 0.1° |
| C15 | C14 | C13 | H9 | 179.4° | 180.0° |
| N2 | C15 | C14 | H10 | 179.7° | 180.0° |
| N2 | C11 | C10 | H7 | 69.1° | 155.0° |
| N2 | C11 | C10 | H6 | 49.0° | 35.0° |
| N2 | C11 | C12 | H8 | 178.9° | 180.0° |
| C11 | N2 | C15 | H11 | 179.5° | 180.0° |
| N1 | C16 | C17 | C18 | 113.3° | 107.5° |
| N1 | C16 | C17 | H12 | 140.5° | 145.0° |
| N1 | C16 | C18 | H12 | 150.2° | 145.0° |
| C16 | N1 | C10 | H7 | 13.5° | 72.4° |
| C16 | N1 | C10 | H6 | 131.5° | 167.6° |
| N1 | C16 | C17 | H14 | 137.3° | 145.0° |
| N1 | C16 | C17 | H13 | 3.8° | 0.0° |
| N1 | C16 | C18 | H15 | 147.0° | 0.0° |
| N1 | C16 | C18 | H16 | 5.9° | 145.0° |
| C16 | C17 | C18 | H14 | 109.4° | 107.5° |
| C16 | C17 | C18 | H13 | 109.4° | 107.5° |
| C17 | C16 | C18 | H12 | 106.2° | 107.5° |
| C16 | C17 | H14 | H13 | 144.8° | 145.7° |
| C17 | C16 | C18 | H15 | 109.4° | 107.5° |
| C17 | C16 | C18 | H16 | 109.5° | 107.5° |
| C18 | C17 | H14 | H13 | 144.8° | 145.7° |
| C17 | C18 | H15 | H16 | 144.8° | 145.7° |
| C16 | C18 | H15 | H16 | 144.8° | 145.7° |
| H3 | C7 | C8 | H4 | 0.1° | 0.0° |
| H3 | C7 | C6 | H2 | 0.2° | 0.2° |
| H1 | C3 | C2 | H | 1.0° | 0.0° |
| H8 | C12 | C13 | H9 | 1.3° | 0.0° |
| H9 | C13 | C14 | H10 | 0.6° | 0.0° |
| H10 | C14 | C15 | H11 | 0.3° | 0.0° |
| H12 | C16 | C17 | H14 | 3.2° | 0.0° |
| H12 | C16 | C17 | H13 | 144.3° | 145.0° |
| H12 | C16 | C18 | H15 | 3.3° | 145.1° |
| H12 | C16 | C18 | H16 | 144.4° | 0.0° |
| H14 | C17 | C18 | H15 | 0.0° | 145.0° |
| H14 | C17 | C18 | H16 | 141.1° | 0.0° |
| H13 | C17 | C18 | H15 | 141.2° | 0.0° |
| H13 | C17 | C18 | H16 | 0.0° | 145.1° |
