9CY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C9 | doub | 1.22Å | 1.23Å | |
| C8 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| C9 | N | sing | 1.35Å | 1.42Å | |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.45Å | |
| C1 | N | sing | 1.46Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| O | C | sing | 1.43Å | 1.42Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C18 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| O | H15 | sing | 0.97Å | 0.95Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C7 | C6 | C5 | 119.3° | 120.0° |
| C7 | C6 | H3 | 120.4° | 120.0° |
| C6 | C7 | H4 | 119.8° | 119.9° |
| C7 | C8 | C3 | 120.4° | 120.0° |
| C8 | C7 | H4 | 119.8° | 120.0° |
| C7 | C8 | H5 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | H3 | 120.3° | 120.0° |
| O1 | C9 | C10 | 121.2° | 120.0° |
| O1 | C9 | N | 123.3° | 119.9° |
| C8 | C3 | C4 | 119.6° | 120.0° |
| C8 | C3 | C2 | 120.0° | 120.0° |
| C3 | C8 | H5 | 119.8° | 120.0° |
| C5 | C4 | C3 | 119.4° | 120.0° |
| C5 | C4 | H1 | 120.3° | 120.0° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| C10 | C9 | N | 115.1° | 120.0° |
| C9 | C10 | C15 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | N | C1 | 124.2° | 120.0° |
| C9 | N | H9 | 117.9° | 120.0° |
| C14 | C15 | C10 | 118.9° | 120.0° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C14 | C15 | H6 | 120.5° | 120.0° |
| C15 | C14 | H16 | 119.5° | 120.0° |
| C15 | C10 | C11 | 120.1° | 120.0° |
| C10 | C15 | H6 | 120.5° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C3 | C4 | H1 | 120.3° | 120.0° |
| C3 | C2 | C1 | 111.7° | 109.5° |
| C3 | C2 | H11 | 108.9° | 109.5° |
| C3 | C2 | H12 | 108.9° | 109.5° |
| N | C1 | C2 | 111.7° | 109.5° |
| N | C1 | C | 105.6° | 109.4° |
| C1 | N | H9 | 117.9° | 120.0° |
| N | C1 | H10 | 111.5° | 109.5° |
| C2 | C1 | C | 106.9° | 109.5° |
| C2 | C1 | H10 | 110.5° | 109.5° |
| C1 | C2 | H11 | 108.9° | 109.5° |
| C1 | C2 | H12 | 108.9° | 109.4° |
| C1 | C | O | 111.5° | 109.5° |
| C | C1 | H10 | 110.5° | 109.5° |
| C1 | C | H13 | 109.0° | 109.5° |
| C1 | C | H14 | 109.0° | 109.4° |
| C14 | C13 | C12 | 119.1° | 120.1° |
| C14 | C13 | C16 | 120.9° | 119.9° |
| C13 | C14 | H16 | 119.5° | 120.0° |
| C10 | C11 | C12 | 121.1° | 120.0° |
| C10 | C11 | H18 | 119.5° | 120.0° |
| O | C | H13 | 109.0° | 109.5° |
| O | C | H14 | 109.0° | 109.5° |
| C | O | H15 | 109.5° | 114.0° |
| C19 | C20 | C16 | 118.6° | 119.0° |
| C20 | C19 | N1 | 123.8° | 120.9° |
| C19 | C20 | H8 | 120.7° | 120.5° |
| C20 | C19 | H19 | 118.1° | 119.5° |
| C20 | C16 | C13 | 120.1° | 120.9° |
| C20 | C16 | C17 | 118.4° | 118.2° |
| C16 | C20 | H8 | 120.7° | 120.5° |
| C12 | C13 | C16 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C13 | C12 | H17 | 120.1° | 120.0° |
| C13 | C16 | C17 | 121.5° | 120.9° |
| C11 | C12 | H17 | 120.1° | 120.0° |
| C12 | C11 | H18 | 119.5° | 120.0° |
| C19 | N1 | C18 | 117.6° | 122.0° |
| N1 | C19 | H19 | 118.1° | 119.6° |
| C16 | C17 | C18 | 119.1° | 119.0° |
| C16 | C17 | H7 | 120.4° | 120.5° |
| N1 | C18 | C17 | 122.4° | 120.9° |
| N1 | C18 | H20 | 118.8° | 119.5° |
| C18 | C17 | H7 | 120.5° | 120.5° |
| C17 | C18 | H20 | 118.8° | 119.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 2.2° | 0.2° |
| C7 | C6 | C5 | C4 | 2.5° | 0.0° |
| C7 | C6 | C5 | H2 | 177.5° | 180.0° |
| C6 | C7 | C8 | H5 | 177.8° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.1° |
| C7 | C8 | C3 | H5 | 180.0° | 179.9° |
| C7 | C8 | C3 | C4 | 2.1° | 0.5° |
| C7 | C8 | C3 | C2 | 172.5° | 179.9° |
| C8 | C7 | C6 | H3 | 179.9° | 179.9° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 2.6° | 0.3° |
| C6 | C5 | C4 | H1 | 177.4° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 179.9° |
| O1 | C9 | C10 | N | 173.7° | 179.9° |
| O1 | C9 | C10 | C15 | 27.3° | 179.7° |
| O1 | C9 | N | C1 | 15.1° | 0.1° |
| O1 | C9 | C10 | C11 | 150.7° | 0.1° |
| O1 | C9 | N | H9 | 164.9° | 179.9° |
| C8 | C3 | C4 | C5 | 0.2° | 0.5° |
| C8 | C3 | C4 | C2 | 174.7° | 179.5° |
| C8 | C3 | C2 | C1 | 86.0° | 90.0° |
| C8 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | C8 | C7 | H4 | 177.8° | 179.8° |
| C8 | C3 | C2 | H11 | 34.4° | 30.0° |
| C8 | C3 | C2 | H12 | 153.7° | 150.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 174.9° | 180.0° |
| C4 | C5 | C6 | H3 | 177.5° | 179.9° |
| C9 | C10 | C15 | C14 | 178.4° | 179.8° |
| C9 | C10 | C15 | C11 | 178.0° | 179.7° |
| C10 | C9 | N | C1 | 171.4° | 180.0° |
| C9 | C10 | C11 | C12 | 178.4° | 179.8° |
| C9 | C10 | C15 | H6 | 1.7° | 0.2° |
| C10 | C9 | N | H9 | 8.6° | 0.1° |
| C9 | C10 | C11 | H18 | 1.6° | 0.3° |
| N | C9 | C10 | C15 | 146.4° | 0.2° |
| C9 | N | C1 | H9 | 180.0° | 180.0° |
| C9 | N | C1 | C2 | 142.1° | 155.0° |
| C9 | N | C1 | C | 102.1° | 85.0° |
| N | C9 | C10 | C11 | 35.6° | 180.0° |
| C9 | N | C1 | H10 | 18.0° | 35.0° |
| C14 | C15 | C10 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | H16 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 0.4° | 0.0° |
| C15 | C14 | C13 | C12 | 0.8° | 0.1° |
| C15 | C14 | C13 | C16 | 176.7° | 179.9° |
| C10 | C15 | C14 | C13 | 0.6° | 0.1° |
| C15 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C15 | C14 | H16 | 179.4° | 180.0° |
| C15 | C10 | C11 | H18 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 99.4° | 90.6° |
| C3 | C4 | C5 | H2 | 177.5° | 179.7° |
| C4 | C3 | C8 | H5 | 177.9° | 179.6° |
| C4 | C3 | C2 | H11 | 140.3° | 149.5° |
| C4 | C3 | C2 | H12 | 20.9° | 29.4° |
| C3 | C2 | C1 | N | 79.0° | 65.0° |
| C3 | C2 | C1 | H11 | 120.3° | 120.0° |
| C3 | C2 | C1 | H12 | 120.4° | 120.1° |
| C3 | C2 | C1 | C | 166.0° | 175.0° |
| C2 | C3 | C4 | H1 | 5.1° | 0.3° |
| C2 | C3 | C8 | H5 | 7.4° | 0.2° |
| C3 | C2 | C1 | H10 | 45.7° | 55.0° |
| C3 | C2 | H11 | H12 | 119.0° | 120.1° |
| N | C1 | C2 | C | 115.0° | 120.0° |
| N | C1 | C2 | H10 | 124.7° | 120.0° |
| N | C1 | C | H10 | 120.7° | 120.0° |
| N | C1 | C | O | 46.4° | 65.0° |
| N | C1 | C2 | H11 | 160.7° | 55.0° |
| N | C1 | C2 | H12 | 41.3° | 175.0° |
| N | C1 | C | H13 | 166.7° | 55.0° |
| N | C1 | C | H14 | 73.9° | 175.0° |
| C2 | C1 | C | H10 | 120.2° | 120.0° |
| C2 | C1 | C | O | 165.4° | 55.0° |
| C2 | C1 | N | H9 | 37.8° | 25.0° |
| C1 | C2 | H11 | H12 | 119.0° | 120.0° |
| C2 | C1 | C | H13 | 74.2° | 175.0° |
| C2 | C1 | C | H14 | 45.1° | 65.0° |
| C1 | C | O | H13 | 120.3° | 120.1° |
| C1 | C | O | H14 | 120.3° | 120.0° |
| C | C1 | N | H9 | 78.0° | 95.0° |
| C | C1 | C2 | H11 | 45.7° | 65.0° |
| C | C1 | C2 | H12 | 73.7° | 55.0° |
| C1 | C | H13 | H14 | 119.1° | 120.0° |
| C1 | C | O | H15 | 180.0° | 179.9° |
| C14 | C13 | C16 | C20 | 27.3° | 0.1° |
| C14 | C13 | C12 | C16 | 177.5° | 180.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C14 | C13 | C16 | C17 | 154.3° | 179.9° |
| C13 | C14 | C15 | H6 | 179.4° | 180.0° |
| C14 | C13 | C12 | H17 | 179.2° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C11 | C10 | C15 | H6 | 179.6° | 180.0° |
| C10 | C11 | C12 | H17 | 179.3° | 180.0° |
| O | C | C1 | H10 | 74.3° | 175.0° |
| O | C | H13 | H14 | 119.1° | 120.0° |
| C19 | C20 | C16 | H8 | 180.0° | 179.8° |
| C19 | C20 | C16 | C13 | 179.3° | 180.0° |
| C20 | C19 | N1 | H19 | 180.0° | 179.9° |
| C19 | C20 | C16 | C17 | 0.8° | 0.1° |
| C20 | C19 | N1 | C18 | 1.0° | 0.1° |
| C20 | C16 | C13 | C12 | 150.2° | 180.0° |
| C20 | C16 | C13 | C17 | 178.4° | 179.9° |
| C16 | C20 | C19 | N1 | 1.9° | 0.1° |
| C20 | C16 | C17 | C18 | 1.0° | 0.1° |
| C20 | C16 | C17 | H7 | 179.0° | 179.9° |
| C16 | C20 | C19 | H19 | 178.2° | 179.9° |
| C13 | C12 | C11 | H17 | 180.0° | 180.0° |
| C12 | C13 | C16 | C17 | 28.2° | 0.1° |
| C12 | C13 | C14 | H16 | 179.2° | 180.0° |
| C13 | C12 | C11 | H18 | 179.4° | 180.0° |
| C16 | C13 | C12 | C11 | 176.7° | 180.0° |
| C13 | C16 | C17 | C18 | 177.5° | 180.0° |
| C13 | C16 | C17 | H7 | 2.5° | 0.0° |
| C13 | C16 | C20 | H8 | 0.8° | 0.1° |
| C16 | C13 | C14 | H16 | 3.3° | 0.0° |
| C16 | C13 | C12 | H17 | 3.3° | 0.0° |
| C19 | N1 | C18 | C17 | 1.0° | 0.0° |
| N1 | C19 | C20 | H8 | 178.2° | 180.0° |
| C19 | N1 | C18 | H20 | 179.0° | 180.0° |
| C16 | C17 | C18 | N1 | 1.9° | 0.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C17 | C16 | C20 | H8 | 179.2° | 180.0° |
| C16 | C17 | C18 | H20 | 178.1° | 180.0° |
| N1 | C18 | C17 | H20 | 180.0° | 180.0° |
| N1 | C18 | C17 | H7 | 178.1° | 180.0° |
| C18 | N1 | C19 | H19 | 179.1° | 180.0° |
| H1 | C4 | C5 | H2 | 2.6° | 0.1° |
| H2 | C5 | C6 | H3 | 2.5° | 0.0° |
| H3 | C6 | C7 | H4 | 0.1° | 0.1° |
| H4 | C7 | C8 | H5 | 2.1° | 0.1° |
| H6 | C15 | C14 | H16 | 0.6° | 0.0° |
| H7 | C17 | C18 | H20 | 2.0° | 0.0° |
| H8 | C20 | C19 | H19 | 1.8° | 0.1° |
| H9 | N | C1 | H10 | 162.0° | 145.0° |
| H10 | C1 | C2 | H11 | 74.6° | 175.0° |
| H10 | C1 | C2 | H12 | 166.1° | 65.1° |
| H10 | C1 | C | H13 | 46.0° | 65.0° |
| H10 | C1 | C | H14 | 165.4° | 55.0° |
| H13 | C | O | H15 | 59.7° | 60.0° |
| H14 | C | O | H15 | 59.7° | 60.0° |
| H17 | C12 | C11 | H18 | 0.6° | 0.0° |
