1FW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| N6 | C5 | sing | 1.36Å | 1.34Å | |
| N6 | C7 | doub | 1.30Å | 1.34Å | |
| C5 | C27 | doub | 1.41Å | 1.48Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.34Å | |
| C2 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.36Å | 1.36Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C25 | sing | 1.47Å | 1.48Å | |
| N8 | C25 | sing | 1.35Å | 1.41Å | |
| N8 | C9 | sing | 1.47Å | 1.47Å | |
| C25 | O26 | doub | 1.22Å | 1.25Å | |
| C9 | C17 | sing | 1.51Å | 1.50Å | |
| O18 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | N19 | sing | 1.35Å | 1.34Å | |
| N19 | C20 | sing | 1.39Å | 1.34Å | |
| C20 | S24 | sing | 1.71Å | 1.67Å | Aromatic |
| C20 | N21 | doub | 1.30Å | 1.27Å | Aromatic |
| S24 | C23 | sing | 1.76Å | 1.65Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.28Å | Aromatic |
| C23 | C22 | doub | 1.33Å | 1.33Å | Aromatic |
| C28 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| N19 | H6 | sing | 0.97Å | 1.00Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 110.7° | 109.5° |
| C13 | C14 | C15 | 110.9° | 109.5° |
| C14 | C13 | H14 | 109.2° | 109.5° |
| C14 | C13 | H15 | 109.1° | 109.5° |
| C13 | C14 | H16 | 109.1° | 109.5° |
| C13 | C14 | H17 | 109.1° | 109.5° |
| C13 | C12 | C11 | 110.7° | 109.5° |
| C13 | C12 | H12 | 109.2° | 109.5° |
| C13 | C12 | H13 | 109.2° | 109.5° |
| C12 | C13 | H14 | 109.1° | 109.5° |
| C12 | C13 | H15 | 109.2° | 109.5° |
| C14 | C15 | C16 | 112.2° | 109.5° |
| C15 | C14 | H16 | 109.2° | 109.5° |
| C15 | C14 | H17 | 109.1° | 109.5° |
| C14 | C15 | H18 | 108.8° | 109.5° |
| C14 | C15 | H19 | 108.8° | 109.5° |
| C12 | C11 | C16 | 109.8° | 109.5° |
| C12 | C11 | C10 | 108.3° | 109.5° |
| C12 | C11 | H11 | 108.9° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.4° |
| C11 | C12 | H13 | 109.2° | 109.5° |
| C15 | C16 | C11 | 112.1° | 109.5° |
| C16 | C15 | H18 | 108.8° | 109.5° |
| C16 | C15 | H19 | 108.8° | 109.5° |
| C15 | C16 | H20 | 108.8° | 109.5° |
| C15 | C16 | H21 | 108.8° | 109.5° |
| C3 | C4 | C5 | 119.0° | 119.7° |
| C4 | C3 | C2 | 121.3° | 120.8° |
| C3 | C4 | H2 | 120.5° | 120.2° |
| C4 | C3 | H3 | 119.4° | 119.6° |
| C4 | C5 | N6 | 120.7° | 121.7° |
| C4 | C5 | C27 | 119.7° | 119.4° |
| C5 | C4 | H2 | 120.5° | 120.1° |
| C3 | C2 | F1 | 119.9° | 119.8° |
| C3 | C2 | C28 | 121.6° | 120.5° |
| C2 | C3 | H3 | 119.4° | 119.6° |
| C16 | C11 | C10 | 112.3° | 109.5° |
| C16 | C11 | H11 | 108.8° | 109.4° |
| C11 | C16 | H20 | 108.8° | 109.5° |
| C11 | C16 | H21 | 108.8° | 109.5° |
| C11 | C10 | C9 | 113.4° | 109.5° |
| C11 | C10 | H9 | 108.5° | 109.5° |
| C11 | C10 | H10 | 108.5° | 109.5° |
| C10 | C11 | H11 | 108.7° | 109.5° |
| C5 | N6 | C7 | 121.2° | 121.7° |
| N6 | C5 | C27 | 119.6° | 119.0° |
| N6 | C7 | N8 | 124.0° | 123.3° |
| N6 | C7 | H4 | 118.0° | 118.4° |
| C5 | C27 | C28 | 119.3° | 120.1° |
| C5 | C27 | C25 | 117.7° | 118.0° |
| F1 | C2 | C28 | 118.6° | 119.8° |
| C2 | C28 | C27 | 119.1° | 119.5° |
| C2 | C28 | H1 | 120.4° | 120.2° |
| C7 | N8 | C25 | 121.0° | 120.7° |
| C7 | N8 | C9 | 118.8° | 119.7° |
| N8 | C7 | H4 | 118.0° | 118.4° |
| C10 | C9 | N8 | 108.7° | 109.4° |
| C10 | C9 | C17 | 107.6° | 109.5° |
| C10 | C9 | H5 | 109.1° | 109.5° |
| C9 | C10 | H9 | 108.5° | 109.5° |
| C9 | C10 | H10 | 108.5° | 109.4° |
| C28 | C27 | C25 | 123.0° | 121.9° |
| C27 | C28 | H1 | 120.5° | 120.2° |
| C27 | C25 | N8 | 116.5° | 117.3° |
| C27 | C25 | O26 | 122.2° | 121.3° |
| C25 | N8 | C9 | 120.2° | 119.7° |
| N8 | C25 | O26 | 121.3° | 121.3° |
| N8 | C9 | C17 | 112.3° | 109.5° |
| N8 | C9 | H5 | 109.8° | 109.5° |
| C9 | C17 | O18 | 118.0° | 120.0° |
| C9 | C17 | N19 | 117.3° | 120.0° |
| C17 | C9 | H5 | 109.4° | 109.5° |
| O18 | C17 | N19 | 124.6° | 120.0° |
| C17 | N19 | C20 | 122.4° | 120.0° |
| C17 | N19 | H6 | 118.8° | 120.0° |
| N19 | C20 | S24 | 125.9° | 124.9° |
| N19 | C20 | N21 | 122.2° | 125.0° |
| C20 | N19 | H6 | 118.8° | 120.0° |
| S24 | C20 | N21 | 111.8° | 110.1° |
| C20 | S24 | C23 | 89.9° | 90.3° |
| C20 | N21 | C22 | 114.3° | 116.9° |
| S24 | C23 | C22 | 109.6° | 108.1° |
| S24 | C23 | H8 | 125.2° | 126.0° |
| N21 | C22 | C23 | 114.4° | 114.6° |
| N21 | C22 | H7 | 122.8° | 122.7° |
| C23 | C22 | H7 | 122.8° | 122.7° |
| C22 | C23 | H8 | 125.2° | 126.0° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.4° | 109.4° |
| H20 | C16 | H21 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H14 | 120.2° | 120.0° |
| C14 | C13 | C12 | H15 | 120.2° | 120.0° |
| C13 | C14 | C15 | H16 | 120.2° | 120.0° |
| C13 | C14 | C15 | H17 | 120.2° | 120.0° |
| C14 | C13 | C12 | C11 | 59.5° | 60.0° |
| C13 | C14 | C15 | C16 | 53.1° | 60.0° |
| C14 | C13 | C12 | H12 | 60.7° | 180.0° |
| C14 | C13 | C12 | H13 | 179.7° | 60.0° |
| C14 | C13 | H14 | H15 | 119.4° | 120.0° |
| C13 | C14 | H16 | H17 | 119.4° | 120.0° |
| C13 | C14 | C15 | H18 | 67.3° | 60.1° |
| C13 | C14 | C15 | H19 | 173.6° | 180.0° |
| C12 | C13 | C14 | C15 | 56.4° | 60.0° |
| C13 | C12 | C11 | H12 | 120.2° | 120.0° |
| C13 | C12 | C11 | H13 | 120.2° | 120.0° |
| C13 | C12 | C11 | C16 | 58.1° | 60.0° |
| C13 | C12 | C11 | C10 | 178.9° | 180.0° |
| C13 | C12 | C11 | H11 | 60.9° | 60.0° |
| C13 | C12 | H12 | H13 | 119.4° | 120.0° |
| C12 | C13 | H14 | H15 | 119.4° | 120.0° |
| C12 | C13 | C14 | H16 | 176.6° | 180.0° |
| C12 | C13 | C14 | H17 | 63.8° | 60.0° |
| C14 | C15 | C16 | H18 | 120.4° | 120.0° |
| C14 | C15 | C16 | H19 | 120.4° | 120.0° |
| C14 | C15 | C16 | C11 | 52.9° | 60.0° |
| C15 | C14 | C13 | H14 | 176.5° | 60.0° |
| C15 | C14 | C13 | H15 | 63.8° | 180.0° |
| C15 | C14 | H16 | H17 | 119.3° | 120.0° |
| C14 | C15 | H18 | H19 | 118.8° | 120.0° |
| C14 | C15 | C16 | H20 | 173.3° | 60.0° |
| C14 | C15 | C16 | H21 | 67.5° | 179.9° |
| C12 | C11 | C16 | C15 | 54.8° | 60.0° |
| C12 | C11 | C16 | C10 | 120.6° | 120.0° |
| C12 | C11 | C16 | H11 | 119.0° | 120.0° |
| C12 | C11 | C10 | H11 | 118.1° | 120.0° |
| C12 | C11 | C10 | C9 | 173.7° | 174.2° |
| C12 | C11 | C10 | H9 | 65.7° | 54.1° |
| C12 | C11 | C10 | H10 | 53.1° | 65.9° |
| C11 | C12 | H12 | H13 | 119.4° | 120.0° |
| C11 | C12 | C13 | H14 | 179.7° | 60.0° |
| C11 | C12 | C13 | H15 | 60.7° | 180.0° |
| C12 | C11 | C16 | H20 | 175.2° | 60.0° |
| C12 | C11 | C16 | H21 | 65.6° | 180.0° |
| C15 | C16 | C11 | H20 | 120.4° | 120.0° |
| C15 | C16 | C11 | H21 | 120.4° | 120.0° |
| C15 | C16 | C11 | C10 | 175.4° | NaN° |
| C15 | C16 | C11 | H11 | 64.2° | 60.0° |
| C16 | C15 | C14 | H16 | 173.3° | 180.0° |
| C16 | C15 | C14 | H17 | 67.1° | 60.0° |
| C16 | C15 | H18 | H19 | 118.8° | 120.0° |
| C15 | C16 | H20 | H21 | 118.8° | 120.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 179.7° | 180.0° |
| C3 | C4 | C5 | C27 | 0.1° | 0.0° |
| C4 | C3 | C2 | F1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C28 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | N6 | C27 | 179.8° | 180.0° |
| C4 | C5 | N6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C27 | C28 | 0.2° | 0.0° |
| C4 | C5 | C27 | C25 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C3 | C2 | F1 | C28 | 179.9° | 180.0° |
| C3 | C2 | C28 | C27 | 0.0° | 0.0° |
| C3 | C2 | C28 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C16 | C11 | C10 | H11 | 120.4° | 120.0° |
| C16 | C11 | C10 | C9 | 64.8° | 65.8° |
| C16 | C11 | C10 | H9 | 55.8° | 174.1° |
| C16 | C11 | C10 | H10 | 174.6° | 54.1° |
| C16 | C11 | C12 | H12 | 62.1° | 180.0° |
| C16 | C11 | C12 | H13 | 178.3° | 60.0° |
| C11 | C16 | C15 | H18 | 67.5° | 60.0° |
| C11 | C16 | C15 | H19 | 173.3° | 180.0° |
| C11 | C16 | H20 | H21 | 118.8° | 120.0° |
| C11 | C10 | C9 | H9 | 120.6° | 120.1° |
| C11 | C10 | C9 | H10 | 120.6° | 120.0° |
| C11 | C10 | C9 | N8 | 56.4° | 64.2° |
| C11 | C10 | C9 | C17 | 178.1° | 175.8° |
| C11 | C10 | C9 | H5 | 63.3° | 55.8° |
| C11 | C10 | H9 | H10 | 118.2° | 120.0° |
| C10 | C11 | C12 | H12 | 60.9° | 60.0° |
| C10 | C11 | C12 | H13 | 58.7° | 60.0° |
| C10 | C11 | C16 | H20 | 64.2° | 60.0° |
| C10 | C11 | C16 | H21 | 55.0° | 60.0° |
| C5 | N6 | C7 | N8 | 1.0° | 0.3° |
| N6 | C5 | C27 | C28 | 179.6° | 180.0° |
| N6 | C5 | C27 | C25 | 0.0° | 0.0° |
| N6 | C5 | C4 | H2 | 0.3° | 0.0° |
| C5 | N6 | C7 | H4 | 179.0° | 179.9° |
| C7 | N6 | C5 | C27 | 0.5° | 0.0° |
| N6 | C7 | N8 | H4 | 180.0° | 179.6° |
| N6 | C7 | N8 | C25 | 1.0° | 0.6° |
| N6 | C7 | N8 | C9 | 179.3° | 179.7° |
| C5 | C27 | C28 | C2 | 0.1° | 0.0° |
| C5 | C27 | C28 | C25 | 179.7° | 180.0° |
| C5 | C27 | C25 | N8 | 0.0° | 0.3° |
| C5 | C27 | C25 | O26 | 179.9° | 180.0° |
| C5 | C27 | C28 | H1 | 179.8° | 180.0° |
| C27 | C5 | C4 | H2 | 179.9° | 180.0° |
| F1 | C2 | C28 | C27 | 179.9° | 180.0° |
| F1 | C2 | C28 | H1 | 0.1° | 0.0° |
| F1 | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | C28 | C27 | H1 | 180.0° | 180.0° |
| C2 | C28 | C27 | C25 | 179.8° | 180.0° |
| C28 | C2 | C3 | H3 | 179.9° | 180.0° |
| C7 | N8 | C9 | C10 | 41.9° | 54.2° |
| C7 | N8 | C25 | C27 | 0.4° | 0.6° |
| C7 | N8 | C25 | C9 | 179.7° | 179.7° |
| C7 | N8 | C25 | O26 | 179.7° | 179.7° |
| C7 | N8 | C9 | C17 | 76.9° | 65.8° |
| C7 | N8 | C9 | H5 | 161.1° | 174.2° |
| C10 | C9 | N8 | C25 | 138.4° | 125.5° |
| C10 | C9 | N8 | C17 | 118.8° | 120.0° |
| C10 | C9 | N8 | H5 | 119.2° | 120.0° |
| C10 | C9 | C17 | H5 | 118.3° | 120.1° |
| C10 | C9 | C17 | O18 | 87.2° | 119.9° |
| C10 | C9 | C17 | N19 | 88.0° | 60.0° |
| C9 | C10 | H9 | H10 | 118.2° | 119.9° |
| C9 | C10 | C11 | H11 | 55.6° | 54.1° |
| C28 | C27 | C25 | N8 | 179.7° | 179.7° |
| C28 | C27 | C25 | O26 | 0.2° | 0.0° |
| C27 | C25 | N8 | O26 | 179.9° | 179.7° |
| C27 | C25 | N8 | C9 | 179.8° | 179.7° |
| C25 | C27 | C28 | H1 | 0.2° | 0.0° |
| C25 | N8 | C9 | C17 | 102.8° | 114.5° |
| C25 | N8 | C7 | H4 | 179.0° | 179.7° |
| C25 | N8 | C9 | H5 | 19.1° | 5.5° |
| C9 | N8 | C25 | O26 | 0.1° | 0.0° |
| N8 | C9 | C17 | H5 | 122.2° | 120.0° |
| N8 | C9 | C17 | O18 | 32.2° | 0.0° |
| N8 | C9 | C17 | N19 | 152.5° | 180.0° |
| C9 | N8 | C7 | H4 | 0.7° | 0.1° |
| N8 | C9 | C10 | H9 | 177.0° | 55.9° |
| N8 | C9 | C10 | H10 | 64.2° | 175.8° |
| C9 | C17 | O18 | N19 | 174.9° | 179.9° |
| C9 | C17 | N19 | C20 | 168.4° | 180.0° |
| C9 | C17 | N19 | H6 | 11.5° | 0.0° |
| C17 | C9 | C10 | H9 | 61.3° | 64.1° |
| C17 | C9 | C10 | H10 | 57.6° | 55.9° |
| O18 | C17 | N19 | C20 | 6.5° | 0.1° |
| O18 | C17 | C9 | H5 | 154.4° | 120.0° |
| O18 | C17 | N19 | H6 | 173.6° | 180.0° |
| C17 | N19 | C20 | H6 | 180.0° | 180.0° |
| C17 | N19 | C20 | S24 | 14.3° | 180.0° |
| C17 | N19 | C20 | N21 | 162.3° | 0.2° |
| N19 | C17 | C9 | H5 | 30.3° | 60.0° |
| N19 | C20 | S24 | N21 | 176.8° | 179.8° |
| N19 | C20 | S24 | C23 | 177.6° | 179.9° |
| N19 | C20 | N21 | C22 | 177.5° | 180.0° |
| S24 | C20 | N21 | C22 | 0.5° | 0.3° |
| C20 | S24 | C23 | C22 | 0.7° | 0.3° |
| S24 | C20 | N19 | H6 | 165.8° | 0.0° |
| C20 | S24 | C23 | H8 | 179.3° | 179.9° |
| N21 | C20 | S24 | C23 | 0.7° | 0.3° |
| C20 | N21 | C22 | C23 | 0.0° | 0.0° |
| N21 | C20 | N19 | H6 | 17.7° | 179.7° |
| C20 | N21 | C22 | H7 | 180.0° | 180.0° |
| S24 | C23 | C22 | N21 | 0.6° | 0.3° |
| S24 | C23 | C22 | H8 | 180.0° | 179.8° |
| S24 | C23 | C22 | H7 | 179.4° | 179.8° |
| N21 | C22 | C23 | H7 | 180.0° | 179.9° |
| N21 | C22 | C23 | H8 | 179.4° | 180.0° |
| H2 | C4 | C3 | H3 | 0.1° | 0.0° |
| H5 | C9 | C10 | H9 | 57.3° | 175.8° |
| H5 | C9 | C10 | H10 | 176.2° | 64.2° |
| H7 | C22 | C23 | H8 | 0.6° | 0.0° |
| H9 | C10 | C11 | H11 | 176.2° | 65.9° |
| H10 | C10 | C11 | H11 | 65.0° | 174.1° |
| H11 | C11 | C12 | H12 | 178.9° | 60.0° |
| H11 | C11 | C12 | H13 | 59.3° | 180.0° |
| H11 | C11 | C16 | H20 | 56.2° | 180.0° |
| H11 | C11 | C16 | H21 | 175.4° | 60.0° |
| H12 | C12 | C13 | H14 | 59.5° | 60.0° |
| H12 | C12 | C13 | H15 | 179.2° | 60.0° |
| H13 | C12 | C13 | H14 | 60.1° | 180.0° |
| H13 | C12 | C13 | H15 | 59.6° | 60.0° |
| H14 | C13 | C14 | H16 | 63.2° | 60.0° |
| H14 | C13 | C14 | H17 | 56.4° | 180.0° |
| H15 | C13 | C14 | H16 | 56.4° | 60.0° |
| H15 | C13 | C14 | H17 | 176.0° | 60.0° |
| H16 | C14 | C15 | H18 | 52.9° | 59.9° |
| H16 | C14 | C15 | H19 | 66.2° | 60.0° |
| H17 | C14 | C15 | H18 | 172.5° | 180.0° |
| H17 | C14 | C15 | H19 | 53.3° | 60.0° |
| H18 | C15 | C16 | H20 | 52.9° | 180.0° |
| H18 | C15 | C16 | H21 | 172.1° | 60.0° |
| H19 | C15 | C16 | H20 | 66.3° | 60.0° |
| H19 | C15 | C16 | H21 | 52.9° | 60.0° |
