ZYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| N11 | C2 | sing | 1.38Å | 1.39Å | |
| C2 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| O3 | C4 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| CL8 | C7 | sing | 1.74Å | 1.74Å | |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | N11 | sing | 1.35Å | 1.41Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| O19 | C12 | doub | 1.21Å | 1.24Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| C18 | C14 | sing | 1.55Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.54Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.55Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C10 | 103.8° | 108.7° |
| N1 | C2 | N11 | 125.7° | 124.9° |
| N1 | C2 | O3 | 113.6° | 110.1° |
| N1 | C10 | C4 | 109.9° | 106.6° |
| N1 | C10 | C9 | 131.3° | 133.7° |
| N11 | C2 | O3 | 120.7° | 124.9° |
| C2 | N11 | C12 | 121.0° | 120.0° |
| C2 | N11 | HN11 | 119.5° | 120.0° |
| C2 | O3 | C4 | 104.7° | 108.2° |
| O3 | C4 | C10 | 108.0° | 106.4° |
| O3 | C4 | C5 | 127.5° | 133.8° |
| C10 | C4 | C5 | 124.4° | 119.9° |
| C4 | C10 | C9 | 118.8° | 119.7° |
| C4 | C5 | C6 | 116.1° | 119.9° |
| C4 | C5 | H5 | 121.9° | 120.1° |
| C6 | C5 | H5 | 122.0° | 120.0° |
| C5 | C6 | C7 | 121.2° | 120.5° |
| C5 | C6 | H6 | 119.4° | 119.8° |
| C7 | C6 | H6 | 119.4° | 119.7° |
| C6 | C7 | C9 | 120.5° | 120.4° |
| C6 | C7 | CL8 | 119.8° | 119.8° |
| C9 | C7 | CL8 | 119.7° | 119.8° |
| C7 | C9 | C10 | 119.0° | 119.7° |
| C7 | C9 | H9 | 120.5° | 120.1° |
| C10 | C9 | H9 | 120.5° | 120.2° |
| C12 | N11 | HN11 | 119.5° | 120.0° |
| N11 | C12 | O19 | 126.4° | 120.1° |
| N11 | C12 | C13 | 111.3° | 120.0° |
| O19 | C12 | C13 | 122.3° | 120.0° |
| C12 | C13 | C14 | 113.9° | 109.5° |
| C12 | C13 | H13 | 108.0° | 109.5° |
| C12 | C13 | H13A | 108.0° | 109.4° |
| C14 | C13 | H13 | 108.0° | 109.5° |
| C14 | C13 | H13A | 108.0° | 109.5° |
| C13 | C14 | C15 | 113.8° | 110.5° |
| C13 | C14 | C18 | 114.2° | 110.4° |
| C13 | C14 | H14 | 101.1° | 110.4° |
| H13 | C13 | H13A | 110.9° | 109.5° |
| C15 | C14 | C18 | 102.4° | 104.3° |
| C15 | C14 | H14 | 113.1° | 110.5° |
| C14 | C15 | C16 | 104.3° | 106.6° |
| C14 | C15 | H15 | 111.2° | 110.1° |
| C14 | C15 | H15A | 111.2° | 110.0° |
| C18 | C14 | H14 | 112.8° | 110.5° |
| C14 | C18 | C17 | 104.5° | 102.7° |
| C14 | C18 | H18 | 111.2° | 110.9° |
| C14 | C18 | H18A | 111.1° | 110.6° |
| C16 | C15 | H15 | 111.2° | 110.0° |
| C16 | C15 | H15A | 111.2° | 110.1° |
| C15 | C16 | C17 | 106.3° | 106.6° |
| C15 | C16 | H16 | 110.5° | 110.0° |
| C15 | C16 | H16A | 110.6° | 110.0° |
| H15 | C15 | H15A | 107.7° | 110.0° |
| C17 | C16 | H16 | 110.6° | 110.0° |
| C17 | C16 | H16A | 110.6° | 110.0° |
| C16 | C17 | C18 | 105.8° | 104.3° |
| C16 | C17 | H17 | 110.7° | 110.5° |
| C16 | C17 | H17A | 110.7° | 110.5° |
| H16 | C16 | H16A | 108.4° | 110.1° |
| C18 | C17 | H17 | 110.7° | 110.5° |
| C18 | C17 | H17A | 110.7° | 110.4° |
| C17 | C18 | H18 | 111.1° | 110.7° |
| C17 | C18 | H18A | 111.2° | 110.8° |
| H17 | C17 | H17A | 108.2° | 110.6° |
| H18 | C18 | H18A | 107.7° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N11 | O3 | 179.9° | 179.9° |
| N1 | C2 | O3 | C4 | 0.5° | 0.0° |
| C2 | N1 | C10 | C4 | 0.3° | 0.0° |
| C2 | N1 | C10 | C9 | 179.4° | 180.0° |
| N1 | C2 | N11 | C12 | 58.1° | 180.0° |
| N1 | C2 | N11 | HN11 | 121.9° | 0.1° |
| C10 | N1 | C2 | N11 | 179.8° | 179.9° |
| C10 | N1 | C2 | O3 | 0.1° | 0.0° |
| N1 | C10 | C4 | O3 | 0.7° | 0.0° |
| N1 | C10 | C4 | C9 | 179.2° | 180.0° |
| N1 | C10 | C4 | C5 | 179.9° | 180.0° |
| N1 | C10 | C9 | C7 | 179.7° | 180.0° |
| N1 | C10 | C9 | H9 | 0.3° | 0.1° |
| N11 | C2 | O3 | C4 | 179.4° | 179.9° |
| C2 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C2 | N11 | C12 | O19 | 12.6° | 0.0° |
| C2 | N11 | C12 | C13 | 167.1° | 180.0° |
| C2 | O3 | C4 | C10 | 0.7° | 0.0° |
| C2 | O3 | C4 | C5 | 179.9° | 180.0° |
| O3 | C2 | N11 | C12 | 122.0° | 0.1° |
| O3 | C2 | N11 | HN11 | 58.0° | 180.0° |
| O3 | C4 | C10 | C5 | 179.3° | 180.0° |
| O3 | C4 | C5 | C6 | 179.9° | 180.0° |
| O3 | C4 | C5 | H5 | 0.1° | 0.0° |
| O3 | C4 | C10 | C9 | 179.9° | 180.0° |
| C10 | C4 | C5 | C6 | 0.8° | 0.1° |
| C10 | C4 | C5 | H5 | 179.2° | 180.0° |
| C4 | C10 | C9 | C7 | 0.7° | 0.0° |
| C4 | C10 | C9 | H9 | 179.3° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | C10 | C9 | 0.9° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C9 | 0.5° | 0.0° |
| C5 | C6 | C7 | CL8 | 178.9° | 180.0° |
| H5 | C5 | C6 | C7 | 179.4° | 180.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| C6 | C7 | C9 | CL8 | 179.5° | 180.0° |
| C6 | C7 | C9 | C10 | 0.6° | 0.0° |
| C6 | C7 | C9 | H9 | 179.4° | 179.9° |
| H6 | C6 | C7 | C9 | 179.4° | 180.0° |
| H6 | C6 | C7 | CL8 | 1.1° | 0.0° |
| C7 | C9 | C10 | H9 | 180.0° | 179.9° |
| CL8 | C7 | C9 | C10 | 178.9° | 180.0° |
| CL8 | C7 | C9 | H9 | 1.1° | 0.1° |
| N11 | C12 | O19 | C13 | 179.7° | 180.0° |
| N11 | C12 | C13 | C14 | 169.7° | 180.0° |
| N11 | C12 | C13 | H13 | 70.3° | 59.9° |
| N11 | C12 | C13 | H13A | 49.7° | 60.0° |
| HN11 | N11 | C12 | O19 | 167.4° | 179.9° |
| HN11 | N11 | C12 | C13 | 12.9° | 0.1° |
| O19 | C12 | C13 | C14 | 10.6° | 0.0° |
| O19 | C12 | C13 | H13 | 109.4° | 120.0° |
| O19 | C12 | C13 | H13A | 130.6° | 120.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.1° |
| C12 | C13 | C14 | H13A | 120.0° | 119.9° |
| C12 | C13 | H13 | H13A | 118.2° | 119.9° |
| C12 | C13 | C14 | C15 | 63.3° | 176.8° |
| C12 | C13 | C14 | C18 | 179.6° | 68.3° |
| C12 | C13 | C14 | H14 | 58.3° | 54.2° |
| C14 | C13 | H13 | H13A | 118.2° | 120.0° |
| C13 | C14 | C15 | C18 | 123.7° | 118.7° |
| C13 | C14 | C15 | H14 | 114.6° | 122.5° |
| C13 | C14 | C18 | H14 | 114.7° | 122.5° |
| C13 | C14 | C15 | C16 | 84.5° | 142.3° |
| C13 | C14 | C15 | H15 | 35.5° | 23.0° |
| C13 | C14 | C15 | H15A | 155.5° | 98.4° |
| C13 | C14 | C18 | C17 | 84.3° | 156.5° |
| C13 | C14 | C18 | H18 | 155.7° | 85.1° |
| C13 | C14 | C18 | H18A | 35.7° | 38.3° |
| H13 | C13 | C14 | C15 | 176.7° | 63.1° |
| H13 | C13 | C14 | C18 | 59.6° | 51.8° |
| H13 | C13 | C14 | H14 | 61.7° | 174.3° |
| H13A | C13 | C14 | C15 | 56.7° | 56.9° |
| H13A | C13 | C14 | C18 | 60.4° | 171.8° |
| H13A | C13 | C14 | H14 | 178.3° | 65.7° |
| C15 | C14 | C18 | H14 | 121.8° | 118.8° |
| C14 | C15 | C16 | H15 | 120.0° | 119.3° |
| C14 | C15 | C16 | H15A | 120.0° | 119.3° |
| C14 | C15 | H15 | H15A | 122.1° | 121.4° |
| C14 | C15 | C16 | C17 | 24.5° | 0.0° |
| C14 | C15 | C16 | H16 | 95.5° | 119.3° |
| C14 | C15 | C16 | H16A | 144.5° | 119.3° |
| C15 | C14 | C18 | C17 | 39.2° | 37.8° |
| C15 | C14 | C18 | H18 | 80.8° | 156.2° |
| C15 | C14 | C18 | H18A | 159.2° | 80.4° |
| C18 | C14 | C15 | C16 | 39.2° | 23.6° |
| C18 | C14 | C15 | H15 | 159.2° | 95.7° |
| C18 | C14 | C15 | H15A | 80.8° | 142.9° |
| C14 | C18 | C17 | C16 | 24.1° | 37.8° |
| C14 | C18 | C17 | H18 | 120.0° | 118.5° |
| C14 | C18 | C17 | H18A | 120.0° | 118.2° |
| C14 | C18 | C17 | H17 | 95.9° | 156.5° |
| C14 | C18 | C17 | H17A | 144.1° | 80.8° |
| C14 | C18 | H18 | H18A | 122.0° | 123.3° |
| H14 | C14 | C15 | C16 | 160.8° | 95.2° |
| H14 | C14 | C15 | H15 | 79.2° | 145.5° |
| H14 | C14 | C15 | H15A | 40.8° | 24.1° |
| H14 | C14 | C18 | C17 | 161.1° | 81.0° |
| H14 | C14 | C18 | H18 | 41.1° | 37.4° |
| H14 | C14 | C18 | H18A | 78.9° | 160.8° |
| C16 | C15 | H15 | H15A | 122.1° | 121.5° |
| C15 | C16 | C17 | H16 | 120.0° | 119.3° |
| C15 | C16 | C17 | H16A | 120.0° | 119.3° |
| C15 | C16 | H16 | H16A | 121.3° | 121.4° |
| C15 | C16 | C17 | C18 | 0.2° | 23.5° |
| C15 | C16 | C17 | H17 | 120.2° | 142.3° |
| C15 | C16 | C17 | H17A | 119.8° | 95.0° |
| H15 | C15 | C16 | C17 | 144.5° | 119.3° |
| H15 | C15 | C16 | H16 | 24.5° | 0.0° |
| H15 | C15 | C16 | H16A | 95.5° | 121.4° |
| H15A | C15 | C16 | C17 | 95.5° | 119.3° |
| H15A | C15 | C16 | H16 | 144.5° | 121.4° |
| H15A | C15 | C16 | H16A | 24.5° | 0.0° |
| C17 | C16 | H16 | H16A | 121.3° | 121.4° |
| C16 | C17 | C18 | H17 | 120.0° | 118.7° |
| C16 | C17 | C18 | H17A | 120.0° | 118.6° |
| C16 | C17 | H17 | H17A | 121.5° | 122.6° |
| C16 | C17 | C18 | H18 | 95.9° | 156.3° |
| C16 | C17 | C18 | H18A | 144.1° | 80.4° |
| H16 | C16 | C17 | C18 | 119.8° | 95.7° |
| H16 | C16 | C17 | H17 | 0.2° | 23.0° |
| H16 | C16 | C17 | H17A | 120.2° | 145.7° |
| H16A | C16 | C17 | C18 | 120.2° | 142.8° |
| H16A | C16 | C17 | H17 | 119.8° | 98.4° |
| H16A | C16 | C17 | H17A | 0.2° | 24.2° |
| C18 | C17 | H17 | H17A | 121.5° | 122.5° |
| C17 | C18 | H18 | H18A | 122.0° | 123.3° |
| H17 | C17 | C18 | H18 | 144.1° | 85.0° |
| H17 | C17 | C18 | H18A | 24.1° | 38.4° |
| H17A | C17 | C18 | H18 | 24.1° | 37.6° |
| H17A | C17 | C18 | H18A | 95.9° | 161.0° |
