4OY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C11 | sing | 1.51Å | 1.48Å | |
| C12 | C11 | doub | 1.33Å | 1.39Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | C14 | sing | 1.45Å | 1.50Å | Aromatic |
| S1 | C13 | sing | 1.70Å | 1.71Å | Aromatic |
| O1 | C15 | doub | 1.22Å | 1.21Å | |
| C14 | C15 | sing | 1.46Å | 1.47Å | |
| C14 | C13 | doub | 1.37Å | 1.44Å | Aromatic |
| C15 | O2 | sing | 1.35Å | 1.32Å | |
| C13 | N1 | sing | 1.39Å | 1.36Å | |
| N1 | C16 | sing | 1.35Å | 1.33Å | |
| O3 | C16 | doub | 1.21Å | 1.24Å | |
| C16 | C17 | sing | 1.48Å | 1.52Å | |
| C17 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 119.3° | 119.8° |
| C5 | C6 | C1 | 119.9° | 119.7° |
| C6 | C5 | H2 | 120.3° | 120.1° |
| C5 | C6 | H4 | 120.1° | 120.1° |
| C5 | C4 | C3 | 121.1° | 120.5° |
| C4 | C5 | H2 | 120.4° | 120.1° |
| C5 | C4 | H3 | 119.4° | 119.7° |
| C6 | C1 | C2 | 120.4° | 120.5° |
| C6 | C1 | H1 | 119.8° | 119.7° |
| C1 | C6 | H4 | 120.0° | 120.1° |
| C4 | C3 | C2 | 119.7° | 119.7° |
| C4 | C3 | C10 | 117.7° | 117.8° |
| C3 | C4 | H3 | 119.4° | 119.7° |
| C1 | C2 | C3 | 119.6° | 119.7° |
| C1 | C2 | C7 | 118.8° | 117.7° |
| C2 | C1 | H1 | 119.8° | 119.8° |
| C2 | C3 | C10 | 122.6° | 122.6° |
| C3 | C2 | C7 | 121.6° | 122.6° |
| C3 | C10 | C9 | 113.8° | 110.5° |
| C3 | C10 | H18 | 108.4° | 109.2° |
| C3 | C10 | H19 | 108.4° | 109.2° |
| C2 | C7 | C8 | 110.2° | 110.6° |
| C2 | C7 | H5 | 109.3° | 109.3° |
| C2 | C7 | H6 | 109.3° | 109.2° |
| C10 | C9 | C8 | 111.1° | 108.4° |
| C10 | C9 | H16 | 109.1° | 109.7° |
| C10 | C9 | H17 | 109.1° | 109.7° |
| C9 | C10 | H18 | 108.4° | 109.2° |
| C9 | C10 | H19 | 108.4° | 109.3° |
| C7 | C8 | C9 | 111.7° | 108.4° |
| C7 | C8 | C11 | 111.8° | 109.7° |
| C8 | C7 | H5 | 109.3° | 109.2° |
| C8 | C7 | H6 | 109.3° | 109.2° |
| C7 | C8 | H7 | 106.3° | 109.7° |
| C9 | C8 | C11 | 113.5° | 109.6° |
| C9 | C8 | H7 | 106.2° | 109.7° |
| C8 | C9 | H16 | 109.1° | 109.7° |
| C8 | C9 | H17 | 109.1° | 109.7° |
| C8 | C11 | C12 | 119.3° | 123.4° |
| C8 | C11 | C14 | 127.7° | 123.4° |
| C11 | C8 | H7 | 106.8° | 109.7° |
| C11 | C12 | S1 | 109.2° | 110.8° |
| C12 | C11 | C14 | 113.0° | 113.2° |
| C11 | C12 | H15 | 125.4° | 124.6° |
| C12 | S1 | C13 | 97.3° | 92.6° |
| S1 | C12 | H15 | 125.4° | 124.6° |
| C11 | C14 | C15 | 127.9° | 123.6° |
| C11 | C14 | C13 | 111.9° | 112.8° |
| S1 | C13 | C14 | 108.5° | 110.7° |
| S1 | C13 | N1 | 130.6° | 124.6° |
| O1 | C15 | C14 | 122.7° | 120.0° |
| O1 | C15 | O2 | 118.6° | 120.0° |
| C15 | C14 | C13 | 120.2° | 123.6° |
| C14 | C15 | O2 | 118.7° | 120.0° |
| C14 | C13 | N1 | 120.8° | 124.7° |
| C15 | O2 | H14 | 109.5° | 117.0° |
| C13 | N1 | C16 | 124.2° | 120.0° |
| C13 | N1 | H13 | 117.9° | 120.0° |
| N1 | C16 | O3 | 122.7° | 120.0° |
| N1 | C16 | C17 | 117.4° | 120.0° |
| C16 | N1 | H13 | 117.9° | 120.0° |
| O3 | C16 | C17 | 120.0° | 120.1° |
| C16 | C17 | C22 | 123.5° | 120.1° |
| C16 | C17 | C18 | 117.8° | 120.2° |
| C22 | C17 | C18 | 118.7° | 119.7° |
| C17 | C22 | C21 | 120.8° | 119.9° |
| C17 | C22 | H12 | 119.6° | 120.1° |
| C17 | C18 | C19 | 120.1° | 119.9° |
| C17 | C18 | H8 | 120.0° | 120.0° |
| C22 | C21 | C20 | 119.4° | 120.1° |
| C22 | C21 | H11 | 120.3° | 120.0° |
| C21 | C22 | H12 | 119.6° | 120.1° |
| C18 | C19 | C20 | 120.4° | 120.1° |
| C19 | C18 | H8 | 120.0° | 120.1° |
| C18 | C19 | H9 | 119.8° | 119.9° |
| C21 | C20 | C19 | 120.5° | 120.3° |
| C21 | C20 | H10 | 119.7° | 119.8° |
| C20 | C21 | H11 | 120.3° | 119.9° |
| C20 | C19 | H9 | 119.8° | 119.9° |
| C19 | C20 | H10 | 119.8° | 119.9° |
| H5 | C7 | H6 | 109.5° | 109.2° |
| H16 | C9 | H17 | 109.5° | 109.7° |
| H18 | C10 | H19 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.3° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H3 | 179.4° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.6° | 0.8° |
| C5 | C4 | C3 | C10 | 179.9° | 179.3° |
| C4 | C5 | C6 | H4 | 179.7° | 179.9° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.0° | 0.5° |
| C6 | C1 | C2 | C7 | 179.7° | 179.2° |
| C1 | C6 | C5 | H2 | 179.7° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.9° |
| C4 | C3 | C2 | C10 | 179.3° | 179.9° |
| C4 | C3 | C2 | C7 | 180.0° | 178.8° |
| C4 | C3 | C10 | C9 | 173.2° | 161.9° |
| C3 | C4 | C5 | H2 | 179.4° | 179.7° |
| C4 | C3 | C10 | H18 | 52.5° | 41.7° |
| C4 | C3 | C10 | H19 | 66.2° | 77.8° |
| C1 | C2 | C3 | C7 | 179.7° | 179.7° |
| C1 | C2 | C3 | C10 | 179.6° | 179.2° |
| C1 | C2 | C7 | C8 | 156.8° | 162.3° |
| C2 | C1 | C6 | H4 | 180.0° | 180.0° |
| C1 | C2 | C7 | H5 | 36.7° | 42.0° |
| C1 | C2 | C7 | H6 | 83.1° | 77.5° |
| C2 | C3 | C10 | C9 | 7.6° | 18.0° |
| C3 | C2 | C7 | C8 | 23.5° | 18.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | H3 | 179.4° | 179.5° |
| C3 | C2 | C7 | H5 | 143.7° | 138.4° |
| C3 | C2 | C7 | H6 | 96.5° | 102.1° |
| C2 | C3 | C10 | H18 | 128.2° | 138.2° |
| C2 | C3 | C10 | H19 | 113.0° | 102.3° |
| C10 | C3 | C2 | C7 | 0.8° | 1.1° |
| C3 | C10 | C9 | H18 | 120.6° | 120.2° |
| C3 | C10 | C9 | H19 | 120.6° | 120.3° |
| C3 | C10 | C9 | C8 | 37.0° | 51.2° |
| C10 | C3 | C4 | H3 | 0.1° | 0.4° |
| C3 | C10 | C9 | H16 | 83.3° | 170.8° |
| C3 | C10 | C9 | H17 | 157.2° | 68.6° |
| C3 | C10 | H18 | H19 | 118.0° | 119.5° |
| C2 | C7 | C8 | H5 | 120.1° | 120.4° |
| C2 | C7 | C8 | H6 | 120.1° | 120.2° |
| C2 | C7 | C8 | C9 | 53.7° | 51.2° |
| C2 | C7 | C8 | C11 | 177.9° | 170.9° |
| C7 | C2 | C1 | H1 | 0.3° | 0.6° |
| C2 | C7 | H5 | H6 | 119.7° | 119.5° |
| C2 | C7 | C8 | H7 | 61.8° | 68.6° |
| C10 | C9 | C8 | C7 | 62.0° | 69.9° |
| C10 | C9 | C8 | H16 | 120.2° | 119.7° |
| C10 | C9 | C8 | H17 | 120.3° | 119.8° |
| C10 | C9 | C8 | C11 | 170.6° | 170.4° |
| C10 | C9 | C8 | H7 | 53.5° | 49.9° |
| C10 | C9 | H16 | H17 | 119.3° | 120.6° |
| C9 | C10 | H18 | H19 | 118.0° | 119.5° |
| C7 | C8 | C9 | C11 | 127.5° | 119.7° |
| C7 | C8 | C9 | H7 | 115.5° | 119.8° |
| C7 | C8 | C11 | H7 | 115.9° | 120.5° |
| C7 | C8 | C11 | C12 | 97.6° | 59.9° |
| C7 | C8 | C11 | C14 | 84.8° | 120.0° |
| C8 | C7 | H5 | H6 | 119.6° | 119.4° |
| C7 | C8 | C9 | H16 | 58.3° | 170.5° |
| C7 | C8 | C9 | H17 | 177.8° | 49.9° |
| C9 | C8 | C11 | H7 | 116.7° | 120.6° |
| C9 | C8 | C11 | C12 | 29.8° | 59.0° |
| C9 | C8 | C11 | C14 | 147.8° | 121.1° |
| C9 | C8 | C7 | H5 | 173.8° | 171.5° |
| C9 | C8 | C7 | H6 | 66.4° | 69.0° |
| C8 | C9 | H16 | H17 | 119.3° | 120.5° |
| C8 | C9 | C10 | H18 | 157.6° | 171.4° |
| C8 | C9 | C10 | H19 | 83.7° | 69.1° |
| C8 | C11 | C12 | C14 | 177.9° | 180.0° |
| C8 | C11 | C12 | S1 | 178.7° | 179.8° |
| C8 | C11 | C14 | C15 | 2.3° | 0.0° |
| C8 | C11 | C14 | C13 | 178.1° | 179.9° |
| C11 | C8 | C7 | H5 | 57.8° | 68.8° |
| C11 | C8 | C7 | H6 | 62.0° | 50.7° |
| C8 | C11 | C12 | H15 | 1.2° | 0.0° |
| C11 | C8 | C9 | H16 | 69.2° | 50.7° |
| C11 | C8 | C9 | H17 | 50.3° | 69.8° |
| C11 | C12 | S1 | H15 | 180.0° | 179.8° |
| C11 | C12 | S1 | C13 | 0.8° | 0.4° |
| C12 | C11 | C14 | C15 | 180.0° | 180.0° |
| C12 | C11 | C14 | C13 | 0.4° | 0.0° |
| C12 | C11 | C8 | H7 | 146.5° | 179.5° |
| S1 | C12 | C11 | C14 | 0.8° | 0.3° |
| C12 | S1 | C13 | C14 | 0.5° | 0.4° |
| C12 | S1 | C13 | N1 | 178.2° | 179.9° |
| C11 | C14 | C13 | S1 | 0.2° | 0.3° |
| C11 | C14 | C15 | O1 | 12.3° | 90.1° |
| C11 | C14 | C15 | C13 | 179.5° | 179.9° |
| C11 | C14 | C15 | O2 | 170.8° | 90.0° |
| C11 | C14 | C13 | N1 | 178.1° | 180.0° |
| C14 | C11 | C8 | H7 | 31.1° | 0.5° |
| C14 | C11 | C12 | H15 | 179.2° | 180.0° |
| S1 | C13 | C14 | C15 | 179.4° | 179.8° |
| S1 | C13 | C14 | N1 | 177.9° | 179.7° |
| S1 | C13 | N1 | C16 | 3.7° | 0.3° |
| S1 | C13 | N1 | H13 | 176.3° | 179.7° |
| C13 | S1 | C12 | H15 | 179.2° | 179.9° |
| O1 | C15 | C14 | O2 | 176.9° | 180.0° |
| O1 | C15 | C14 | C13 | 167.2° | 90.0° |
| O1 | C15 | O2 | H14 | 0.0° | 0.0° |
| C15 | C14 | C13 | N1 | 1.5° | 0.1° |
| C14 | C15 | O2 | H14 | 177.0° | 180.0° |
| C13 | C14 | C15 | O2 | 9.7° | 90.0° |
| C14 | C13 | N1 | C16 | 173.7° | 179.9° |
| C14 | C13 | N1 | H13 | 6.3° | 0.1° |
| C13 | N1 | C16 | H13 | 180.0° | 180.0° |
| C13 | N1 | C16 | O3 | 0.1° | 0.0° |
| C13 | N1 | C16 | C17 | 178.7° | 180.0° |
| N1 | C16 | O3 | C17 | 178.7° | 180.0° |
| N1 | C16 | C17 | C22 | 1.1° | 180.0° |
| N1 | C16 | C17 | C18 | 177.4° | 0.3° |
| O3 | C16 | C17 | C22 | 179.9° | 0.0° |
| O3 | C16 | C17 | C18 | 1.4° | 179.7° |
| O3 | C16 | N1 | H13 | 180.0° | 180.0° |
| C16 | C17 | C22 | C18 | 178.5° | 179.7° |
| C16 | C17 | C22 | C21 | 179.2° | 179.7° |
| C16 | C17 | C18 | C19 | 178.7° | 180.0° |
| C16 | C17 | C18 | H8 | 1.4° | 0.0° |
| C16 | C17 | C22 | H12 | 0.8° | 0.0° |
| C17 | C16 | N1 | H13 | 1.3° | 0.0° |
| C17 | C22 | C21 | H12 | 180.0° | 179.7° |
| C22 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C22 | C21 | C20 | 0.4° | 0.6° |
| C22 | C17 | C18 | H8 | 179.9° | 179.7° |
| C17 | C22 | C21 | H11 | 179.7° | 179.7° |
| C18 | C17 | C22 | C21 | 0.7° | 0.6° |
| C17 | C18 | C19 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.0° |
| C17 | C18 | C19 | H9 | 179.1° | 180.0° |
| C18 | C17 | C22 | H12 | 179.3° | 179.7° |
| C22 | C21 | C20 | H11 | 180.0° | 179.7° |
| C22 | C21 | C20 | C19 | 0.7° | 0.3° |
| C22 | C21 | C20 | H10 | 179.3° | 179.8° |
| C18 | C19 | C20 | C21 | 1.3° | 0.0° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | H10 | 178.7° | 179.9° |
| C21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C21 | C20 | C19 | H9 | 178.7° | 180.0° |
| C20 | C21 | C22 | H12 | 179.7° | 179.7° |
| C20 | C19 | C18 | H8 | 179.1° | 180.0° |
| C19 | C20 | C21 | H11 | 179.3° | 180.0° |
| H1 | C1 | C6 | H4 | 0.0° | 0.2° |
| H2 | C5 | C4 | H3 | 0.6° | 0.0° |
| H2 | C5 | C6 | H4 | 0.3° | 0.1° |
| H5 | C7 | C8 | H7 | 58.3° | 51.8° |
| H6 | C7 | C8 | H7 | 178.1° | 171.2° |
| H7 | C8 | C9 | H16 | 173.8° | 69.8° |
| H7 | C8 | C9 | H17 | 66.7° | 169.7° |
| H8 | C18 | C19 | H9 | 0.9° | 0.0° |
| H9 | C19 | C20 | H10 | 1.3° | 0.1° |
| H10 | C20 | C21 | H11 | 0.7° | 0.0° |
| H11 | C21 | C22 | H12 | 0.3° | 0.0° |
| H16 | C9 | C10 | H18 | 37.4° | 69.0° |
| H16 | C9 | C10 | H19 | 156.1° | 50.6° |
| H17 | C9 | C10 | H18 | 82.1° | 51.6° |
| H17 | C9 | C10 | H19 | 36.6° | 171.1° |
