5YD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| O10 | C9 | doub | 1.22Å | 1.22Å | |
| O21 | S19 | doub | 1.42Å | 1.41Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C14 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.48Å | |
| C11 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | N8 | sing | 1.35Å | 1.36Å | |
| F28 | C25 | sing | 1.35Å | 1.34Å | |
| N18 | S19 | sing | 1.66Å | 1.66Å | |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | S19 | sing | 1.76Å | 1.77Å | |
| C22 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| S19 | O20 | doub | 1.42Å | 1.41Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| N8 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N8 | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 119.3° | 120.1° |
| C13 | C12 | C11 | 121.2° | 119.9° |
| C13 | C12 | H5 | 119.4° | 120.1° |
| C12 | C13 | H6 | 120.4° | 119.9° |
| C13 | C14 | C17 | 116.3° | 119.8° |
| C13 | C14 | C15 | 120.9° | 120.3° |
| C14 | C13 | H6 | 120.3° | 119.9° |
| C12 | C11 | C9 | 117.0° | 120.2° |
| C12 | C11 | C16 | 119.8° | 119.7° |
| C11 | C12 | H5 | 119.4° | 120.0° |
| O10 | C9 | C11 | 118.2° | 120.1° |
| O10 | C9 | N8 | 120.5° | 120.0° |
| O21 | S19 | N18 | 107.7° | 106.4° |
| O21 | S19 | C22 | 109.7° | 106.4° |
| O21 | S19 | O20 | 123.6° | 123.1° |
| C23 | C24 | C25 | 118.9° | 120.0° |
| C24 | C23 | C22 | 119.9° | 120.1° |
| C24 | C23 | H15 | 120.0° | 120.0° |
| C23 | C24 | H16 | 120.5° | 120.0° |
| C24 | C25 | F28 | 119.3° | 120.1° |
| C24 | C25 | C26 | 121.9° | 120.0° |
| C25 | C24 | H16 | 120.6° | 120.0° |
| C23 | C22 | S19 | 120.8° | 120.0° |
| C23 | C22 | C27 | 120.1° | 120.0° |
| C22 | C23 | H15 | 120.1° | 120.0° |
| C14 | C17 | N18 | 113.7° | 109.4° |
| C17 | C14 | C15 | 122.7° | 119.9° |
| C14 | C17 | H12 | 108.4° | 109.4° |
| C14 | C17 | H13 | 108.4° | 109.4° |
| C17 | N18 | S19 | 125.0° | 119.9° |
| N18 | C17 | H12 | 108.4° | 109.5° |
| N18 | C17 | H13 | 108.4° | 109.5° |
| C17 | N18 | H14 | 105.5° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.2° |
| C14 | C15 | H10 | 120.0° | 119.9° |
| C9 | C11 | C16 | 123.3° | 120.1° |
| C11 | C9 | N8 | 121.3° | 120.0° |
| C11 | C16 | C15 | 118.7° | 119.8° |
| C11 | C16 | H11 | 120.6° | 120.1° |
| C9 | N8 | C7 | 123.7° | 120.0° |
| C9 | N8 | H9 | 118.1° | 120.0° |
| F28 | C25 | C26 | 118.8° | 120.0° |
| N18 | S19 | C22 | 109.4° | 107.2° |
| N18 | S19 | O20 | 100.4° | 106.4° |
| S19 | N18 | H14 | 105.4° | 120.0° |
| C25 | C26 | C27 | 118.4° | 119.9° |
| C25 | C26 | H17 | 120.8° | 120.0° |
| S19 | C22 | C27 | 119.0° | 120.0° |
| C22 | S19 | O20 | 105.2° | 106.4° |
| C22 | C27 | C26 | 120.6° | 120.0° |
| C22 | C27 | H18 | 119.7° | 120.0° |
| C16 | C15 | H10 | 120.0° | 119.9° |
| C15 | C16 | H11 | 120.6° | 120.1° |
| N8 | C7 | C3 | 109.7° | 109.5° |
| N8 | C7 | H3 | 109.4° | 109.4° |
| N8 | C7 | H4 | 109.4° | 109.5° |
| C7 | N8 | H9 | 118.2° | 119.9° |
| C7 | C3 | C4 | 120.8° | 120.4° |
| C7 | C3 | C2 | 120.3° | 120.4° |
| C3 | C7 | H3 | 109.4° | 109.4° |
| C3 | C7 | H4 | 109.4° | 109.5° |
| C4 | C3 | C2 | 118.9° | 119.2° |
| C3 | C4 | N5 | 121.4° | 120.8° |
| C3 | C4 | H1 | 119.3° | 119.6° |
| C3 | C2 | C1 | 118.3° | 118.4° |
| C3 | C2 | H8 | 120.8° | 120.8° |
| C27 | C26 | H17 | 120.8° | 120.0° |
| C26 | C27 | H18 | 119.7° | 119.9° |
| C4 | N5 | C6 | 121.3° | 121.7° |
| N5 | C4 | H1 | 119.3° | 119.6° |
| C2 | C1 | C6 | 119.0° | 119.2° |
| C2 | C1 | H7 | 120.5° | 120.4° |
| C1 | C2 | H8 | 120.8° | 120.8° |
| N5 | C6 | C1 | 121.0° | 120.7° |
| N5 | C6 | H2 | 119.5° | 119.6° |
| C1 | C6 | H2 | 119.5° | 119.6° |
| C6 | C1 | H7 | 120.5° | 120.4° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C17 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C11 | C9 | 179.3° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | C17 | C15 | 179.9° | 179.7° |
| C13 | C14 | C17 | N18 | 121.3° | 89.7° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C12 | H5 | 179.5° | 180.0° |
| C13 | C14 | C15 | H10 | 179.7° | 180.0° |
| C13 | C14 | C17 | H12 | 118.0° | 30.3° |
| C13 | C14 | C17 | H13 | 0.7° | 150.4° |
| C12 | C11 | C9 | O10 | 23.3° | 179.9° |
| C12 | C11 | C9 | C16 | 179.7° | 180.0° |
| C12 | C11 | C9 | N8 | 155.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C11 | C12 | C13 | H6 | 179.5° | 180.0° |
| C12 | C11 | C16 | H11 | 180.0° | 180.0° |
| O10 | C9 | C11 | N8 | 178.4° | 180.0° |
| O10 | C9 | C11 | C16 | 157.0° | 0.0° |
| O10 | C9 | N8 | C7 | 0.8° | 0.0° |
| O10 | C9 | N8 | H9 | 179.2° | 179.9° |
| O21 | S19 | C22 | C23 | 1.8° | 23.8° |
| O21 | S19 | N18 | C17 | 67.4° | 48.6° |
| O21 | S19 | N18 | C22 | 119.2° | 113.6° |
| O21 | S19 | N18 | O20 | 130.5° | 132.9° |
| O21 | S19 | C22 | O20 | 134.9° | 132.9° |
| O21 | S19 | C22 | C27 | 179.6° | 156.4° |
| O21 | S19 | N18 | H14 | 170.5° | 131.5° |
| C23 | C24 | C25 | H16 | 180.0° | 179.9° |
| C24 | C23 | C22 | H15 | 180.0° | 180.0° |
| C23 | C24 | C25 | F28 | 179.2° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.1° |
| C24 | C23 | C22 | S19 | 176.7° | 180.0° |
| C24 | C23 | C22 | C27 | 1.1° | 0.2° |
| C25 | C24 | C23 | C22 | 0.0° | 0.1° |
| C24 | C25 | F28 | C26 | 179.4° | 180.0° |
| C24 | C25 | C26 | C27 | 1.5° | 0.2° |
| C25 | C24 | C23 | H15 | 180.0° | 180.0° |
| C24 | C25 | C26 | H17 | 178.4° | 180.0° |
| C23 | C22 | S19 | N18 | 116.1° | 89.8° |
| C23 | C22 | S19 | C27 | 177.8° | 179.8° |
| C23 | C22 | S19 | O20 | 136.7° | 156.7° |
| C23 | C22 | C27 | C26 | 2.5° | 0.5° |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C23 | C22 | C27 | H18 | 177.6° | 179.7° |
| C14 | C17 | N18 | H12 | 120.6° | 120.0° |
| C14 | C17 | N18 | H13 | 120.6° | 119.9° |
| C14 | C17 | N18 | S19 | 72.4° | 165.0° |
| C17 | C14 | C15 | C16 | 179.6° | 179.7° |
| C17 | C14 | C13 | H6 | 0.0° | 0.3° |
| C17 | C14 | C15 | H10 | 0.4° | 0.3° |
| C14 | C17 | H12 | H13 | 118.0° | 120.0° |
| C14 | C17 | N18 | H14 | 49.7° | 15.0° |
| N18 | C17 | C14 | C15 | 58.5° | 90.0° |
| C17 | N18 | S19 | H14 | 122.1° | 180.0° |
| C17 | N18 | S19 | C22 | 51.8° | 65.0° |
| C17 | N18 | S19 | O20 | 162.1° | 178.5° |
| N18 | C17 | H12 | H13 | 118.1° | 120.0° |
| C14 | C15 | C16 | C11 | 0.3° | 0.0° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 179.9° | 179.9° |
| C14 | C15 | C16 | H11 | 179.6° | 180.0° |
| C15 | C14 | C17 | H12 | 62.1° | 150.0° |
| C15 | C14 | C17 | H13 | 179.2° | 30.0° |
| C9 | C11 | C16 | C15 | 179.7° | 180.0° |
| C11 | C9 | N8 | C7 | 177.6° | 180.0° |
| C9 | C11 | C12 | H5 | 0.8° | 0.0° |
| C11 | C9 | N8 | H9 | 2.4° | 0.0° |
| C9 | C11 | C16 | H11 | 0.3° | 0.0° |
| C16 | C11 | C9 | N8 | 24.6° | 180.0° |
| C11 | C16 | C15 | H11 | 180.0° | 180.0° |
| C16 | C11 | C12 | H5 | 179.5° | 180.0° |
| C11 | C16 | C15 | H10 | 179.7° | 180.0° |
| C9 | N8 | C7 | H9 | 180.0° | 180.0° |
| C9 | N8 | C7 | C3 | 104.3° | 180.0° |
| C9 | N8 | C7 | H3 | 15.7° | 60.0° |
| C9 | N8 | C7 | H4 | 135.7° | 60.0° |
| F28 | C25 | C26 | C27 | 177.8° | 179.7° |
| F28 | C25 | C24 | H16 | 0.8° | 0.1° |
| F28 | C25 | C26 | H17 | 2.2° | 0.0° |
| N18 | S19 | C22 | O20 | 107.1° | 113.5° |
| N18 | S19 | C22 | C27 | 61.7° | 90.0° |
| S19 | N18 | C17 | H12 | 167.0° | 45.0° |
| S19 | N18 | C17 | H13 | 48.2° | 75.0° |
| C25 | C26 | C27 | C22 | 2.7° | 0.5° |
| C25 | C26 | C27 | H17 | 180.0° | 179.8° |
| C26 | C25 | C24 | H16 | 179.8° | 180.0° |
| C25 | C26 | C27 | H18 | 177.4° | 179.7° |
| S19 | C22 | C27 | C26 | 175.4° | 179.8° |
| C22 | S19 | N18 | H14 | 70.3° | 115.0° |
| S19 | C22 | C23 | H15 | 3.3° | 0.0° |
| S19 | C22 | C27 | H18 | 4.6° | 0.0° |
| C27 | C22 | S19 | O20 | 45.5° | 23.5° |
| C22 | C27 | C26 | H18 | 180.0° | 179.8° |
| C27 | C22 | C23 | H15 | 178.9° | 179.8° |
| C22 | C27 | C26 | H17 | 177.3° | 179.7° |
| O20 | S19 | N18 | H14 | 40.0° | 1.4° |
| N8 | C7 | C3 | H3 | 120.0° | 119.9° |
| N8 | C7 | C3 | H4 | 120.0° | 120.1° |
| N8 | C7 | C3 | C4 | 5.1° | 90.0° |
| N8 | C7 | C3 | C2 | 174.5° | 89.9° |
| N8 | C7 | H3 | H4 | 119.9° | 120.0° |
| C7 | C3 | C4 | C2 | 179.6° | 179.9° |
| C7 | C3 | C4 | N5 | 179.2° | 180.0° |
| C7 | C3 | C2 | C1 | 179.7° | 180.0° |
| C7 | C3 | C4 | H1 | 0.8° | 0.2° |
| C3 | C7 | H3 | H4 | 119.9° | 120.0° |
| C7 | C3 | C2 | H8 | 0.3° | 0.1° |
| C3 | C7 | N8 | H9 | 75.7° | 0.1° |
| C3 | C4 | N5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C3 | C4 | N5 | C6 | 0.7° | 0.2° |
| C4 | C3 | C7 | H3 | 114.9° | 150.0° |
| C4 | C3 | C7 | H4 | 125.1° | 30.1° |
| C4 | C3 | C2 | H8 | 179.3° | 180.0° |
| C2 | C3 | C4 | N5 | 0.4° | 0.1° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.3° | 0.2° |
| C2 | C3 | C4 | H1 | 179.6° | 179.7° |
| C2 | C3 | C7 | H3 | 65.5° | 30.0° |
| C2 | C3 | C7 | H4 | 54.5° | 150.0° |
| C3 | C2 | C1 | H7 | 178.7° | 179.7° |
| C4 | N5 | C6 | C1 | 0.1° | 0.5° |
| C4 | N5 | C6 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | N5 | 0.9° | 0.5° |
| C2 | C1 | C6 | H7 | 180.0° | 179.9° |
| C2 | C1 | C6 | H2 | 179.1° | 180.0° |
| N5 | C6 | C1 | H2 | 180.0° | 179.5° |
| C6 | N5 | C4 | H1 | 179.2° | 179.9° |
| N5 | C6 | C1 | H7 | 179.1° | 179.4° |
| C6 | C1 | C2 | H8 | 178.7° | 179.7° |
| H2 | C6 | C1 | H7 | 0.9° | 0.1° |
| H3 | C7 | N8 | H9 | 164.3° | 120.0° |
| H4 | C7 | N8 | H9 | 44.3° | 120.0° |
| H5 | C12 | C13 | H6 | 0.5° | 0.1° |
| H7 | C1 | C2 | H8 | 1.3° | 0.4° |
| H10 | C15 | C16 | H11 | 0.3° | 0.0° |
| H12 | C17 | N18 | H14 | 70.9° | 135.0° |
| H13 | C17 | N18 | H14 | 170.3° | 104.9° |
| H15 | C23 | C24 | H16 | 0.0° | 0.0° |
| H17 | C26 | C27 | H18 | 2.7° | 0.1° |
