5YE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C11 | C6 | sing | 1.53Å | 1.50Å | |
| O | C5 | doub | 1.22Å | 1.22Å | |
| C9 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.32Å | 1.36Å | |
| C6 | N1 | sing | 1.39Å | 1.39Å | |
| C5 | N1 | sing | 1.37Å | 1.43Å | |
| C5 | C4 | sing | 1.40Å | 1.43Å | |
| C7 | S | sing | 1.77Å | 1.74Å | |
| N1 | C8 | sing | 1.36Å | 1.38Å | |
| C4 | C3 | doub | 1.38Å | 1.36Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C8 | S | sing | 1.77Å | 1.76Å | |
| C8 | N2 | doub | 1.32Å | 1.30Å | |
| C3 | N2 | sing | 1.33Å | 1.39Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.47Å | 1.51Å | |
| C2 | N | sing | 1.46Å | 1.45Å | |
| N | C12 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | F | sing | 1.35Å | 1.35Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 107.2° | 101.6° |
| C10 | C11 | C6 | 102.5° | 105.2° |
| C10 | C11 | H3 | 111.2° | 110.3° |
| C10 | C11 | H4 | 111.2° | 110.4° |
| C11 | C10 | H7 | 110.0° | 111.0° |
| C11 | C10 | H8 | 110.0° | 111.0° |
| C10 | C9 | C7 | 102.0° | 104.5° |
| C10 | C9 | H5 | 111.3° | 110.4° |
| C10 | C9 | H6 | 111.3° | 110.5° |
| C9 | C10 | H7 | 110.0° | 111.0° |
| C9 | C10 | H8 | 110.1° | 111.0° |
| C11 | C6 | C7 | 109.2° | 109.1° |
| C11 | C6 | N1 | 137.0° | 134.1° |
| C6 | C11 | H3 | 111.2° | 110.3° |
| C6 | C11 | H4 | 111.2° | 110.3° |
| O | C5 | N1 | 120.1° | 120.2° |
| O | C5 | C4 | 125.4° | 120.3° |
| C9 | C7 | C6 | 113.4° | 111.9° |
| C9 | C7 | S | 129.7° | 141.3° |
| C7 | C9 | H5 | 111.3° | 110.4° |
| C7 | C9 | H6 | 111.3° | 110.4° |
| C7 | C6 | N1 | 113.6° | 116.8° |
| C6 | C7 | S | 112.4° | 106.8° |
| C6 | N1 | C5 | 127.4° | 125.6° |
| C6 | N1 | C8 | 112.9° | 116.5° |
| N1 | C5 | C4 | 114.3° | 119.6° |
| C5 | N1 | C8 | 119.7° | 117.8° |
| C5 | C4 | C3 | 121.3° | 119.3° |
| C5 | C4 | H1 | 119.4° | 120.4° |
| C7 | S | C8 | 89.9° | 94.2° |
| N1 | C8 | S | 111.1° | 105.7° |
| N1 | C8 | N2 | 125.8° | 122.8° |
| C4 | C3 | N2 | 123.0° | 119.2° |
| C4 | C3 | C2 | 119.3° | 120.4° |
| C3 | C4 | H1 | 119.4° | 120.3° |
| C | C1 | N | 116.5° | 109.4° |
| C | C1 | H13 | 107.7° | 109.5° |
| C | C1 | H14 | 107.7° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| S | C8 | N2 | 123.1° | 131.5° |
| C8 | N2 | C3 | 115.8° | 121.3° |
| N2 | C3 | C2 | 117.6° | 120.4° |
| C3 | C2 | N | 114.6° | 109.5° |
| C3 | C2 | H18 | 108.2° | 109.5° |
| C3 | C2 | H19 | 108.2° | 109.5° |
| C1 | N | C2 | 115.3° | 120.0° |
| C1 | N | C12 | 122.4° | 120.0° |
| N | C1 | H13 | 107.7° | 109.4° |
| N | C1 | H14 | 107.7° | 109.4° |
| C2 | N | C12 | 121.0° | 120.0° |
| N | C2 | H18 | 108.2° | 109.5° |
| N | C2 | H19 | 108.2° | 109.5° |
| N | C12 | C13 | 120.9° | 120.1° |
| N | C12 | C17 | 120.6° | 120.1° |
| C13 | C12 | C17 | 118.4° | 119.9° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C12 | C13 | H9 | 119.6° | 120.0° |
| C12 | C17 | C16 | 120.9° | 120.0° |
| C12 | C17 | H12 | 119.6° | 120.0° |
| C13 | C14 | C15 | 118.4° | 120.0° |
| C13 | C14 | H2 | 120.8° | 120.0° |
| C14 | C13 | H9 | 119.6° | 120.0° |
| C17 | C16 | C15 | 118.4° | 120.0° |
| C17 | C16 | H11 | 120.8° | 120.0° |
| C16 | C17 | H12 | 119.5° | 120.0° |
| C14 | C15 | C16 | 123.1° | 120.1° |
| C14 | C15 | F | 118.5° | 119.9° |
| C15 | C14 | H2 | 120.8° | 120.0° |
| C16 | C15 | F | 118.2° | 119.9° |
| C15 | C16 | H11 | 120.8° | 120.0° |
| H3 | C11 | H4 | 109.5° | 110.3° |
| H5 | C9 | H6 | 109.4° | 110.4° |
| H7 | C10 | H8 | 109.5° | 110.9° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H7 | 119.7° | 118.1° |
| C11 | C10 | C9 | H8 | 119.6° | 118.0° |
| C10 | C11 | C6 | H3 | 118.9° | 118.9° |
| C10 | C11 | C6 | H4 | 118.9° | 119.0° |
| C11 | C10 | C9 | C7 | 14.6° | 25.8° |
| C10 | C11 | C6 | C7 | 23.1° | 17.5° |
| C10 | C11 | C6 | N1 | 150.8° | 162.7° |
| C10 | C11 | H3 | H4 | 123.2° | 122.2° |
| C11 | C10 | C9 | H5 | 133.4° | 144.5° |
| C11 | C10 | C9 | H6 | 104.2° | 92.9° |
| C11 | C10 | H7 | H8 | 121.0° | 123.9° |
| C9 | C10 | C11 | C6 | 22.7° | 26.2° |
| C10 | C9 | C7 | H5 | 118.8° | 118.8° |
| C10 | C9 | C7 | H6 | 118.8° | 118.9° |
| C10 | C9 | C7 | C6 | 0.1° | 16.9° |
| C10 | C9 | C7 | S | 153.9° | 162.9° |
| C9 | C10 | C11 | H3 | 96.2° | 92.7° |
| C9 | C10 | C11 | H4 | 141.5° | 145.2° |
| C10 | C9 | H5 | H6 | 123.4° | 122.6° |
| C9 | C10 | H7 | H8 | 121.1° | 123.9° |
| C11 | C6 | C7 | C9 | 15.0° | 0.3° |
| C11 | C6 | C7 | N1 | 175.4° | 179.8° |
| C11 | C6 | N1 | C5 | 8.6° | 0.2° |
| C11 | C6 | C7 | S | 173.5° | 179.8° |
| C11 | C6 | N1 | C8 | 171.7° | 179.8° |
| C6 | C11 | H3 | H4 | 123.2° | 122.0° |
| C6 | C11 | C10 | H7 | 97.0° | 144.3° |
| C6 | C11 | C10 | H8 | 142.3° | 91.8° |
| O | C5 | N1 | C6 | 2.5° | 0.0° |
| O | C5 | N1 | C4 | 176.3° | 180.0° |
| O | C5 | N1 | C8 | 177.8° | 180.0° |
| O | C5 | C4 | C3 | 175.0° | 180.0° |
| O | C5 | C4 | H1 | 5.0° | 0.3° |
| C9 | C7 | C6 | S | 158.5° | 179.9° |
| C9 | C7 | C6 | N1 | 160.5° | 179.9° |
| C9 | C7 | S | C8 | 155.2° | 179.8° |
| C7 | C9 | H5 | H6 | 123.5° | 122.4° |
| C7 | C9 | C10 | H7 | 105.1° | 143.9° |
| C7 | C9 | C10 | H8 | 134.2° | 92.2° |
| C7 | C6 | N1 | C5 | 177.7° | 180.0° |
| C7 | C6 | N1 | C8 | 2.0° | 0.0° |
| C6 | C7 | S | C8 | 1.0° | 0.0° |
| C7 | C6 | C11 | H3 | 95.8° | 101.4° |
| C7 | C6 | C11 | H4 | 141.9° | 136.5° |
| C6 | C7 | C9 | H5 | 118.8° | 135.7° |
| C6 | C7 | C9 | H6 | 118.7° | 101.9° |
| C6 | N1 | C5 | C8 | 179.7° | 180.0° |
| C6 | N1 | C5 | C4 | 178.8° | 180.0° |
| N1 | C6 | C7 | S | 1.9° | 0.0° |
| C6 | N1 | C8 | S | 1.2° | 0.0° |
| C6 | N1 | C8 | N2 | 177.8° | 179.7° |
| N1 | C6 | C11 | H3 | 90.3° | 78.4° |
| N1 | C6 | C11 | H4 | 32.0° | 43.7° |
| N1 | C5 | C4 | C3 | 1.0° | 0.0° |
| C5 | N1 | C8 | S | 178.5° | 180.0° |
| C5 | N1 | C8 | N2 | 2.5° | 0.3° |
| N1 | C5 | C4 | H1 | 179.0° | 179.7° |
| C4 | C5 | N1 | C8 | 1.5° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | N2 | 3.1° | 0.3° |
| C5 | C4 | C3 | C2 | 174.0° | 179.7° |
| C7 | S | C8 | N1 | 0.1° | 0.0° |
| C7 | S | C8 | N2 | 178.9° | 179.7° |
| S | C7 | C9 | H5 | 35.1° | 44.1° |
| S | C7 | C9 | H6 | 87.3° | 78.3° |
| N1 | C8 | S | N2 | 179.0° | 179.7° |
| N1 | C8 | N2 | C3 | 0.6° | 0.6° |
| C4 | C3 | N2 | C8 | 2.3° | 0.6° |
| C4 | C3 | N2 | C2 | 177.1° | 180.0° |
| C4 | C3 | C2 | N | 35.1° | 115.0° |
| C4 | C3 | C2 | H18 | 85.7° | 125.0° |
| C4 | C3 | C2 | H19 | 155.8° | 5.0° |
| C | C1 | N | H13 | 121.0° | 120.0° |
| C | C1 | N | H14 | 121.0° | 120.0° |
| C | C1 | N | C2 | 110.1° | 90.0° |
| C | C1 | N | C12 | 83.0° | 90.0° |
| C | C1 | H13 | H14 | 116.8° | 120.1° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 119.9° |
| S | C8 | N2 | C3 | 179.4° | 179.8° |
| C8 | N2 | C3 | C2 | 174.9° | 179.4° |
| N2 | C3 | C2 | N | 147.7° | 65.0° |
| N2 | C3 | C4 | H1 | 176.9° | 180.0° |
| N2 | C3 | C2 | H18 | 91.5° | 55.0° |
| N2 | C3 | C2 | H19 | 27.0° | 175.0° |
| C3 | C2 | N | C1 | 125.4° | 90.0° |
| C3 | C2 | N | H18 | 120.8° | 120.0° |
| C3 | C2 | N | H19 | 120.7° | 120.0° |
| C3 | C2 | N | C12 | 67.5° | 90.0° |
| C2 | C3 | C4 | H1 | 6.0° | 0.0° |
| C3 | C2 | H18 | H19 | 117.7° | 120.0° |
| C1 | N | C2 | C12 | 167.1° | 180.0° |
| C1 | N | C12 | C13 | 4.0° | 0.0° |
| C1 | N | C12 | C17 | 173.3° | 179.5° |
| N | C1 | H13 | H14 | 116.8° | 120.0° |
| N | C1 | C | H15 | 180.0° | 60.0° |
| N | C1 | C | H16 | 60.0° | 60.0° |
| N | C1 | C | H17 | 60.0° | 180.0° |
| C1 | N | C2 | H18 | 4.6° | 150.0° |
| C1 | N | C2 | H19 | 113.9° | 30.0° |
| C2 | N | C12 | C13 | 170.2° | 180.0° |
| C2 | N | C12 | C17 | 7.1° | 0.5° |
| C2 | N | C1 | H13 | 128.9° | 30.0° |
| C2 | N | C1 | H14 | 10.9° | 150.0° |
| N | C2 | H18 | H19 | 117.7° | 120.0° |
| N | C12 | C13 | C17 | 177.3° | 179.5° |
| N | C12 | C13 | C14 | 176.5° | 180.0° |
| N | C12 | C17 | C16 | 176.3° | 179.7° |
| N | C12 | C13 | H9 | 3.5° | 0.0° |
| N | C12 | C17 | H12 | 3.7° | 0.5° |
| C12 | N | C1 | H13 | 38.0° | 150.0° |
| C12 | N | C1 | H14 | 156.0° | 30.0° |
| C12 | N | C2 | H18 | 171.7° | 30.0° |
| C12 | N | C2 | H19 | 53.2° | 150.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 1.0° | 0.8° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C12 | C13 | C14 | H2 | 179.5° | 179.8° |
| C13 | C12 | C17 | H12 | 179.1° | 180.0° |
| C17 | C12 | C13 | C14 | 0.8° | 0.5° |
| C12 | C17 | C16 | H12 | 180.0° | 179.2° |
| C12 | C17 | C16 | C15 | 0.9° | 0.5° |
| C17 | C12 | C13 | H9 | 179.2° | 179.5° |
| C12 | C17 | C16 | H11 | 179.1° | 179.5° |
| C13 | C14 | C15 | H2 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.5° | 0.3° |
| C13 | C14 | C15 | F | 175.2° | 179.8° |
| C17 | C16 | C15 | C14 | 0.6° | 0.0° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | F | 175.1° | 180.0° |
| C14 | C15 | C16 | F | 175.7° | 180.0° |
| C15 | C14 | C13 | H9 | 179.4° | 180.0° |
| C14 | C15 | C16 | H11 | 179.4° | 180.0° |
| C16 | C15 | C14 | H2 | 179.5° | 180.0° |
| C15 | C16 | C17 | H12 | 179.1° | 179.8° |
| F | C15 | C14 | H2 | 4.8° | 0.0° |
| F | C15 | C16 | H11 | 5.0° | 0.1° |
| H2 | C14 | C13 | H9 | 0.6° | 0.3° |
| H3 | C11 | C10 | H7 | 144.1° | 25.4° |
| H3 | C11 | C10 | H8 | 23.4° | 149.2° |
| H4 | C11 | C10 | H7 | 21.9° | 96.8° |
| H4 | C11 | C10 | H8 | 98.8° | 27.1° |
| H5 | C9 | C10 | H7 | 13.8° | 97.4° |
| H5 | C9 | C10 | H8 | 107.0° | 26.5° |
| H6 | C9 | C10 | H7 | 136.1° | 25.1° |
| H6 | C9 | C10 | H8 | 15.4° | 149.0° |
| H11 | C16 | C17 | H12 | 0.9° | 0.2° |
| H13 | C1 | C | H15 | 59.0° | NaN° |
| H13 | C1 | C | H16 | 61.0° | 59.9° |
| H13 | C1 | C | H17 | 179.0° | 60.0° |
| H14 | C1 | C | H15 | 59.0° | 59.9° |
| H14 | C1 | C | H16 | 179.0° | 180.0° |
| H14 | C1 | C | H17 | 61.0° | 60.1° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
