A1JY7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | S3 | doub | 1.71Å | 1.68Å | |
| C2 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | N5 | sing | 1.40Å | 1.38Å | |
| N5 | C6 | doub | 1.30Å | 1.28Å | |
| C6 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | O13 | sing | 1.36Å | 1.39Å | |
| O13 | C14 | sing | 1.36Å | 1.39Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.35Å | |
| C17 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C12 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C26 | H26C | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | S3 | 123.2° | 120.0° |
| N1 | C2 | N4 | 117.8° | 120.0° |
| C2 | N1 | H1A | 120.0° | 120.0° |
| C2 | N1 | H1B | 120.0° | 120.0° |
| S3 | C2 | N4 | 118.9° | 120.0° |
| C2 | N4 | N5 | 120.6° | 120.0° |
| C2 | N4 | H4 | 119.7° | 120.0° |
| N4 | N5 | C6 | 115.6° | 120.0° |
| N5 | N4 | H4 | 119.7° | 120.0° |
| N5 | C6 | C7 | 120.9° | 120.0° |
| N5 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.1° |
| C6 | C7 | C12 | 120.7° | 120.1° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C7 | C8 | C9 | 121.2° | 119.9° |
| C8 | C7 | C12 | 118.1° | 119.8° |
| C7 | C8 | H8 | 119.4° | 120.0° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C9 | C8 | H8 | 119.4° | 120.1° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.2° |
| C9 | C10 | O13 | 120.0° | 119.9° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C11 | C10 | O13 | 119.7° | 119.9° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | C7 | 121.2° | 119.9° |
| C12 | C11 | H11 | 120.2° | 119.9° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C10 | O13 | C14 | 119.1° | 117.9° |
| O13 | C14 | C15 | 122.9° | 120.1° |
| O13 | C14 | C19 | 117.1° | 120.1° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C15 | C14 | C19 | 119.9° | 119.8° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | C17 | 121.3° | 120.1° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | H16 | 119.4° | 119.9° |
| C16 | C17 | C18 | 118.7° | 120.2° |
| C16 | C17 | C21 | 121.0° | 119.9° |
| C17 | C16 | H16 | 119.3° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C18 | C17 | C21 | 120.0° | 119.9° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | O20 | 119.9° | 120.1° |
| C18 | C19 | C14 | 119.7° | 119.9° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| O20 | C19 | C14 | 120.3° | 120.0° |
| C19 | O20 | H20 | 109.5° | 114.0° |
| C17 | C21 | C22 | 114.7° | 109.5° |
| C17 | C21 | H21A | 108.2° | 109.5° |
| C17 | C21 | H21B | 108.1° | 109.5° |
| C21 | C22 | C23 | 115.2° | 109.5° |
| C22 | C21 | H21A | 108.1° | 109.5° |
| C22 | C21 | H21B | 108.2° | 109.5° |
| C21 | C22 | H22A | 108.0° | 109.5° |
| C21 | C22 | H22B | 108.0° | 109.5° |
| C22 | C23 | C24 | 111.9° | 109.5° |
| C23 | C22 | H22A | 108.0° | 109.5° |
| C23 | C22 | H22B | 108.0° | 109.4° |
| C22 | C23 | H23A | 108.9° | 109.4° |
| C22 | C23 | H23B | 108.9° | 109.4° |
| C23 | C24 | C25 | 113.4° | 109.5° |
| C23 | C24 | H24A | 108.4° | 109.5° |
| C23 | C24 | H24B | 108.4° | 109.5° |
| C24 | C23 | H23A | 108.9° | 109.5° |
| C24 | C23 | H23B | 108.9° | 109.5° |
| C24 | C25 | C26 | 113.1° | 109.5° |
| C25 | C24 | H24A | 108.5° | 109.4° |
| C25 | C24 | H24B | 108.5° | 109.5° |
| C24 | C25 | H25A | 108.6° | 109.5° |
| C24 | C25 | H25B | 108.6° | 109.5° |
| C25 | C26 | H26A | 109.5° | 109.5° |
| C25 | C26 | H26B | 109.4° | 109.4° |
| C25 | C26 | H26C | 109.5° | 109.4° |
| C26 | C25 | H25A | 108.5° | 109.4° |
| C26 | C25 | H25B | 108.5° | 109.5° |
| C7 | C12 | H12 | 119.4° | 120.1° |
| H1A | N1 | H1B | 120.0° | 120.0° |
| H21A | C21 | H21B | 109.5° | 109.4° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26C | 109.5° | 109.5° |
| H26B | C26 | H26C | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | S3 | N4 | 176.6° | 180.0° |
| N1 | C2 | N4 | N5 | 11.4° | 0.0° |
| C2 | N1 | H1A | H1B | 180.0° | 179.6° |
| N1 | C2 | N4 | H4 | 168.6° | 180.0° |
| S3 | C2 | N4 | N5 | 165.4° | 180.0° |
| S3 | C2 | N1 | H1A | 0.0° | 0.1° |
| S3 | C2 | N1 | H1B | 180.0° | 179.7° |
| S3 | C2 | N4 | H4 | 14.6° | 0.0° |
| C2 | N4 | N5 | H4 | 180.0° | 179.9° |
| C2 | N4 | N5 | C6 | 172.4° | 180.0° |
| N4 | C2 | N1 | H1A | 176.6° | 180.0° |
| N4 | C2 | N1 | H1B | 3.4° | 0.3° |
| N4 | N5 | C6 | C7 | 179.2° | 180.0° |
| N4 | N5 | C6 | H6 | 0.8° | 0.0° |
| N5 | C6 | C7 | H6 | 180.0° | 180.0° |
| N5 | C6 | C7 | C8 | 22.8° | 180.0° |
| N5 | C6 | C7 | C12 | 148.5° | 0.3° |
| C6 | N5 | N4 | H4 | 7.7° | 0.1° |
| C6 | C7 | C8 | C12 | 171.5° | 179.7° |
| C6 | C7 | C8 | C9 | 171.2° | 180.0° |
| C6 | C7 | C12 | C11 | 171.1° | 180.0° |
| C6 | C7 | C8 | H8 | 8.8° | 0.0° |
| C6 | C7 | C12 | H12 | 9.0° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | C11 | 0.5° | 0.3° |
| C8 | C7 | C6 | H6 | 157.2° | 0.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | C12 | H12 | 179.5° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.3° |
| C8 | C9 | C10 | O13 | 174.3° | 180.0° |
| C9 | C8 | C7 | C12 | 0.3° | 0.3° |
| C9 | C10 | C11 | O13 | 174.7° | 179.7° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C9 | C10 | O13 | C14 | 165.5° | 112.7° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.7° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | O13 | C14 | 9.2° | 67.7° |
| C10 | C11 | C12 | C7 | 0.2° | 0.0° |
| C11 | C10 | C9 | H9 | 179.6° | 179.7° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C12 | C11 | C10 | O13 | 174.4° | 180.0° |
| C11 | C12 | C7 | H12 | 180.0° | 179.9° |
| C10 | O13 | C14 | C15 | 85.3° | 6.3° |
| C10 | O13 | C14 | C19 | 99.1° | 173.7° |
| O13 | C10 | C9 | H9 | 5.7° | 0.0° |
| O13 | C10 | C11 | H11 | 5.6° | 0.0° |
| O13 | C14 | C15 | C19 | 175.5° | 180.0° |
| O13 | C14 | C15 | C16 | 175.0° | 180.0° |
| O13 | C14 | C19 | C18 | 174.8° | 180.0° |
| O13 | C14 | C19 | O20 | 9.0° | 0.2° |
| O13 | C14 | C15 | H15 | 5.1° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C15 | C14 | C19 | C18 | 0.9° | 0.0° |
| C15 | C14 | C19 | O20 | 175.3° | 179.8° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.5° |
| C15 | C16 | C17 | C21 | 173.8° | 180.0° |
| C16 | C15 | C14 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | C21 | 174.5° | 179.5° |
| C16 | C17 | C18 | C19 | 0.2° | 0.4° |
| C16 | C17 | C21 | C22 | 63.6° | 89.5° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C17 | C21 | H21A | 175.6° | 30.5° |
| C16 | C17 | C21 | H21B | 57.2° | 150.5° |
| C16 | C17 | C18 | H18 | 179.8° | 179.5° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | O20 | 175.7° | 180.0° |
| C18 | C17 | C21 | C22 | 122.0° | 90.0° |
| C17 | C18 | C19 | C14 | 0.5° | 0.2° |
| C18 | C17 | C21 | H21A | 1.3° | 150.0° |
| C18 | C17 | C21 | H21B | 117.2° | 30.0° |
| C18 | C17 | C16 | H16 | 179.4° | 179.5° |
| C18 | C19 | O20 | C14 | 176.2° | 179.8° |
| C19 | C18 | C17 | C21 | 174.3° | 180.0° |
| C18 | C19 | O20 | H20 | 180.0° | 89.9° |
| O20 | C19 | C18 | H18 | 4.3° | 0.1° |
| C17 | C21 | C22 | H21A | 120.8° | 120.0° |
| C17 | C21 | C22 | H21B | 120.8° | 120.1° |
| C17 | C21 | C22 | C23 | 59.0° | 180.0° |
| C17 | C21 | H21A | H21B | 117.6° | 120.0° |
| C17 | C21 | C22 | H22A | 179.8° | 60.0° |
| C17 | C21 | C22 | H22B | 61.9° | 60.0° |
| C21 | C17 | C16 | H16 | 6.2° | 0.0° |
| C21 | C17 | C18 | H18 | 5.8° | 0.1° |
| C21 | C22 | C23 | H22A | 120.9° | 120.0° |
| C21 | C22 | C23 | H22B | 120.8° | 120.0° |
| C21 | C22 | C23 | C24 | 142.5° | 180.0° |
| C22 | C21 | H21A | H21B | 117.6° | 119.9° |
| C21 | C22 | H22A | H22B | 117.4° | 120.0° |
| C21 | C22 | C23 | H23A | 97.2° | 60.0° |
| C21 | C22 | C23 | H23B | 22.1° | 60.0° |
| C22 | C23 | C24 | H23A | 120.3° | 120.0° |
| C22 | C23 | C24 | H23B | 120.4° | 120.0° |
| C22 | C23 | C24 | C25 | 126.1° | 180.0° |
| C23 | C22 | C21 | H21A | 61.8° | 60.0° |
| C23 | C22 | C21 | H21B | 179.7° | 60.0° |
| C23 | C22 | H22A | H22B | 117.4° | 120.0° |
| C22 | C23 | C24 | H24A | 113.3° | 60.0° |
| C22 | C23 | C24 | H24B | 5.5° | 60.0° |
| C22 | C23 | H23A | H23B | 118.9° | 119.9° |
| C23 | C24 | C25 | H24A | 120.6° | 119.9° |
| C23 | C24 | C25 | H24B | 120.6° | 120.1° |
| C23 | C24 | C25 | C26 | 98.7° | 180.0° |
| C24 | C23 | C22 | H22A | 21.6° | 60.0° |
| C24 | C23 | C22 | H22B | 96.7° | 60.0° |
| C23 | C24 | H24A | H24B | 118.2° | 120.0° |
| C24 | C23 | H23A | H23B | 118.9° | 120.1° |
| C23 | C24 | C25 | H25A | 21.8° | 60.0° |
| C23 | C24 | C25 | H25B | 140.8° | 60.0° |
| C24 | C25 | C26 | H25A | 120.5° | 120.0° |
| C24 | C25 | C26 | H25B | 120.5° | 120.0° |
| C25 | C24 | H24A | H24B | 118.2° | 120.0° |
| C24 | C25 | C26 | H26A | 180.0° | 180.0° |
| C24 | C25 | C26 | H26B | 60.0° | 60.0° |
| C24 | C25 | C26 | H26C | 60.0° | 59.9° |
| C25 | C24 | C23 | H23A | 5.8° | 60.1° |
| C25 | C24 | C23 | H23B | 113.5° | 60.0° |
| C24 | C25 | H25A | H25B | 118.4° | 120.0° |
| C26 | C25 | C24 | H24A | 140.7° | 60.1° |
| C26 | C25 | C24 | H24B | 21.8° | 59.9° |
| C25 | C26 | H26A | H26B | 120.0° | 120.0° |
| C25 | C26 | H26A | H26C | 120.0° | 120.0° |
| C25 | C26 | H26B | H26C | 120.0° | 119.9° |
| C26 | C25 | H25A | H25B | 118.3° | 120.0° |
| C12 | C7 | C6 | H6 | 31.5° | 179.7° |
| C12 | C7 | C8 | H8 | 179.7° | 179.8° |
| C7 | C12 | C11 | H11 | 179.8° | 180.0° |
| C19 | C14 | C15 | H15 | 179.5° | 179.7° |
| C14 | C19 | C18 | H18 | 179.5° | 179.7° |
| C14 | C19 | O20 | H20 | 3.8° | 90.3° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| H21A | C21 | C22 | H22A | 59.0° | 180.0° |
| H21A | C21 | C22 | H22B | 177.4° | 60.0° |
| H21B | C21 | C22 | H22A | 59.4° | 60.1° |
| H21B | C21 | C22 | H22B | 58.9° | 179.9° |
| H22A | C22 | C23 | H23A | 142.0° | 180.0° |
| H22A | C22 | C23 | H23B | 98.7° | 60.0° |
| H22B | C22 | C23 | H23A | 23.7° | 60.0° |
| H22B | C22 | C23 | H23B | 143.0° | 180.0° |
| H24A | C24 | C23 | H23A | 126.3° | 180.0° |
| H24A | C24 | C23 | H23B | 7.0° | 59.9° |
| H24A | C24 | C25 | H25A | 98.8° | 180.0° |
| H24A | C24 | C25 | H25B | 20.2° | 60.0° |
| H24B | C24 | C23 | H23A | 114.8° | 60.0° |
| H24B | C24 | C23 | H23B | 125.9° | 179.9° |
| H24B | C24 | C25 | H25A | 142.4° | 60.0° |
| H24B | C24 | C25 | H25B | 98.7° | 179.9° |
| H26A | C26 | H26B | H26C | 120.0° | 120.0° |
| H26A | C26 | C25 | H25A | 59.5° | 60.0° |
| H26A | C26 | C25 | H25B | 59.4° | 60.0° |
| H26B | C26 | C25 | H25A | 179.5° | 180.0° |
| H26B | C26 | C25 | H25B | 60.6° | 60.0° |
| H26C | C26 | C25 | H25A | 60.6° | 60.1° |
| H26C | C26 | C25 | H25B | 179.5° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
