A1JY6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| C2 | S3 | doub | 1.71Å | 1.69Å | |
| 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 | 1.45Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.38Å | |
| O11 | C12 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | N17 | sing | 1.47Å | 1.46Å | |
| N17 | C18 | sing | 1.35Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.36Å | Aromatic |
| C19 | N20 | sing | 1.34Å | 1.36Å | Aromatic |
| N20 | N21 | doub | 1.29Å | 1.31Å | Aromatic |
| C19 | C22 | sing | 1.51Å | 1.48Å | |
| C22 | C23 | sing | 1.53Å | 1.49Å | |
| C23 | C24 | sing | 1.53Å | 1.49Å | |
| C15 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | O27 | sing | 1.36Å | 1.36Å | |
| C10 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | CL29 | sing | 1.74Å | 1.73Å | |
| C28 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| N21 | N17 | sing | 1.29Å | 1.34Å | Aromatic |
| C24 | C22 | sing | 1.53Å | 1.49Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | S3 | 122.9° | 120.0° |
| N1 | C2 | N4 | 117.9° | 120.0° |
| C2 | N1 | H1B | 120.0° | 120.0° |
| C2 | N1 | H1A | 120.0° | 120.0° |
| S3 | C2 | N4 | 119.1° | 120.0° |
| C2 | N4 | N5 | 121.4° | 120.1° |
| C2 | N4 | H4 | 119.3° | 120.0° |
| N4 | N5 | C6 | 114.3° | 120.0° |
| N5 | N4 | H4 | 119.3° | 120.0° |
| N5 | C6 | C7 | 122.0° | 120.0° |
| N5 | C6 | H6 | 119.0° | 120.0° |
| C6 | C7 | C8 | 119.4° | 120.1° |
| C6 | C7 | C30 | 121.8° | 120.1° |
| C7 | C6 | H6 | 119.0° | 120.0° |
| C7 | C8 | C9 | 121.3° | 119.9° |
| C8 | C7 | C30 | 118.6° | 119.8° |
| C7 | C8 | H8 | 119.4° | 120.1° |
| C8 | C9 | C10 | 119.8° | 120.1° |
| C9 | C8 | H8 | 119.3° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | O11 | 123.0° | 119.9° |
| C9 | C10 | C28 | 119.2° | 120.2° |
| C10 | C9 | H9 | 120.1° | 119.9° |
| C10 | O11 | C12 | 119.3° | 118.0° |
| O11 | C10 | C28 | 117.2° | 119.9° |
| O11 | C12 | C13 | 124.3° | 120.1° |
| O11 | C12 | C26 | 115.5° | 120.0° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C13 | C12 | C26 | 120.2° | 119.8° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C13 | C14 | C15 | 121.2° | 120.1° |
| C14 | C13 | H13 | 120.4° | 120.0° |
| C13 | C14 | H14 | 119.4° | 119.9° |
| C14 | C15 | C16 | 120.8° | 119.9° |
| C14 | C15 | C25 | 119.0° | 120.2° |
| C15 | C14 | H14 | 119.4° | 119.9° |
| C15 | C16 | N17 | 110.7° | 109.5° |
| C16 | C15 | C25 | 120.1° | 119.9° |
| C15 | C16 | H16A | 109.2° | 109.5° |
| C15 | C16 | H16B | 109.2° | 109.5° |
| C16 | N17 | C18 | 129.1° | 125.9° |
| C16 | N17 | N21 | 119.9° | 125.8° |
| N17 | C16 | H16A | 109.2° | 109.5° |
| N17 | C16 | H16B | 109.2° | 109.4° |
| N17 | C18 | C19 | 105.0° | 106.2° |
| C18 | N17 | N21 | 110.9° | 108.3° |
| N17 | C18 | H18 | 127.5° | 126.9° |
| C18 | C19 | N20 | 108.0° | 106.5° |
| C18 | C19 | C22 | 130.0° | 126.7° |
| C19 | C18 | H18 | 127.5° | 126.9° |
| C19 | N20 | N21 | 109.2° | 108.9° |
| N20 | C19 | C22 | 122.0° | 126.8° |
| N20 | N21 | N17 | 106.9° | 110.2° |
| C19 | C22 | C23 | 119.2° | 117.5° |
| C19 | C22 | C24 | 119.9° | 117.5° |
| C19 | C22 | H22 | 115.6° | 115.5° |
| C22 | C23 | C24 | 60.1° | 60.0° |
| C23 | C22 | C24 | 60.0° | 60.0° |
| C23 | C22 | H22 | 115.4° | 117.5° |
| C22 | C23 | H23A | 120.0° | 117.5° |
| C22 | C23 | H23B | 120.0° | 117.5° |
| C23 | C24 | C22 | 60.0° | 60.0° |
| C23 | C24 | H24A | 120.0° | 117.5° |
| C23 | C24 | H24B | 120.0° | 117.5° |
| C24 | C23 | H23A | 120.0° | 117.5° |
| C24 | C23 | H23B | 120.0° | 117.5° |
| C15 | C25 | C26 | 120.6° | 120.0° |
| C15 | C25 | H25 | 119.7° | 120.0° |
| C25 | C26 | O27 | 120.7° | 120.0° |
| C25 | C26 | C12 | 119.8° | 119.8° |
| C26 | C25 | H25 | 119.7° | 120.0° |
| O27 | C26 | C12 | 119.5° | 120.1° |
| C26 | O27 | H27 | 109.5° | 114.0° |
| C10 | C28 | CL29 | 119.5° | 120.0° |
| C10 | C28 | C30 | 121.0° | 120.1° |
| CL29 | C28 | C30 | 119.5° | 119.9° |
| C28 | C30 | C7 | 120.1° | 119.9° |
| C28 | C30 | H30 | 119.9° | 120.1° |
| C7 | C30 | H30 | 120.0° | 120.0° |
| C24 | C22 | H22 | 115.4° | 117.5° |
| C22 | C24 | H24A | 120.0° | 117.5° |
| C22 | C24 | H24B | 120.0° | 117.5° |
| H1B | N1 | H1A | 120.0° | 120.0° |
| H24A | C24 | H24B | 109.5° | 115.6° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | S3 | N4 | 177.7° | 179.9° |
| N1 | C2 | N4 | N5 | 1.9° | 0.1° |
| C2 | N1 | H1B | H1A | 180.0° | 179.9° |
| N1 | C2 | N4 | H4 | 178.1° | 179.9° |
| S3 | C2 | N4 | N5 | 175.9° | 180.0° |
| S3 | C2 | N1 | H1B | 0.0° | 0.1° |
| S3 | C2 | N1 | H1A | 180.0° | 179.8° |
| S3 | C2 | N4 | H4 | 4.0° | 0.0° |
| C2 | N4 | N5 | H4 | 180.0° | 180.0° |
| C2 | N4 | N5 | C6 | 169.4° | 180.0° |
| N4 | C2 | N1 | H1B | 177.7° | 180.0° |
| N4 | C2 | N1 | H1A | 2.2° | 0.1° |
| N4 | N5 | C6 | C7 | 178.9° | 180.0° |
| N4 | N5 | C6 | H6 | 1.1° | 0.0° |
| N5 | C6 | C7 | H6 | 180.0° | 180.0° |
| N5 | C6 | C7 | C8 | 155.5° | 180.0° |
| N5 | C6 | C7 | C30 | 19.4° | 0.2° |
| C6 | N5 | N4 | H4 | 10.5° | 0.0° |
| C6 | C7 | C8 | C30 | 175.1° | 179.8° |
| C6 | C7 | C8 | C9 | 174.4° | 180.0° |
| C6 | C7 | C30 | C28 | 174.4° | 180.0° |
| C6 | C7 | C8 | H8 | 5.7° | 0.0° |
| C6 | C7 | C30 | H30 | 5.6° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C30 | C28 | 0.6° | 0.2° |
| C8 | C7 | C6 | H6 | 24.4° | 0.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | C30 | H30 | 179.4° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | O11 | 169.5° | 180.0° |
| C8 | C9 | C10 | C28 | 1.1° | 0.2° |
| C9 | C8 | C7 | C30 | 0.7° | 0.2° |
| C9 | C10 | O11 | C28 | 170.8° | 179.7° |
| C9 | C10 | O11 | C12 | 12.0° | 5.3° |
| C9 | C10 | C28 | CL29 | 177.6° | 179.7° |
| C9 | C10 | C28 | C30 | 1.3° | 0.2° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C10 | O11 | C12 | C13 | 81.0° | 94.3° |
| O11 | C10 | C28 | CL29 | 11.2° | 0.1° |
| O11 | C10 | C28 | C30 | 169.9° | 180.0° |
| C10 | O11 | C12 | C26 | 100.8° | 85.6° |
| O11 | C10 | C9 | H9 | 10.5° | 0.0° |
| O11 | C12 | C13 | C26 | 178.1° | 179.9° |
| O11 | C12 | C13 | C14 | 178.1° | 179.9° |
| O11 | C12 | C26 | C25 | 177.7° | 179.4° |
| O11 | C12 | C26 | O27 | 6.0° | 0.1° |
| C12 | O11 | C10 | C28 | 158.8° | 174.5° |
| O11 | C12 | C13 | H13 | 1.9° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.5° | 0.2° |
| C13 | C12 | C26 | C25 | 0.6° | 0.5° |
| C13 | C12 | C26 | O27 | 175.7° | 180.0° |
| C12 | C13 | C14 | H14 | 179.4° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 175.8° | 180.0° |
| C13 | C14 | C15 | C25 | 0.7° | 0.0° |
| C14 | C13 | C12 | C26 | 0.1° | 0.0° |
| C14 | C15 | C16 | C25 | 176.5° | 180.0° |
| C14 | C15 | C16 | N17 | 70.1° | 90.1° |
| C14 | C15 | C25 | C26 | 0.2° | 0.5° |
| C15 | C14 | C13 | H13 | 179.5° | 180.0° |
| C14 | C15 | C16 | H16A | 169.8° | 30.0° |
| C14 | C15 | C16 | H16B | 50.1° | 150.0° |
| C14 | C15 | C25 | H25 | 179.8° | 180.0° |
| C15 | C16 | N17 | H16A | 120.2° | 120.0° |
| C15 | C16 | N17 | H16B | 120.2° | 120.0° |
| C15 | C16 | N17 | C18 | 75.6° | 125.0° |
| C16 | C15 | C25 | C26 | 176.4° | 179.5° |
| C15 | C16 | N17 | N21 | 101.0° | 55.3° |
| C16 | C15 | C14 | H14 | 4.2° | 0.0° |
| C15 | C16 | H16A | H16B | 119.5° | 120.0° |
| C16 | C15 | C25 | H25 | 3.6° | 0.1° |
| C16 | N17 | C18 | N21 | 176.8° | 179.8° |
| C16 | N17 | C18 | C19 | 176.9° | 179.9° |
| C16 | N17 | N21 | N20 | 177.1° | 179.8° |
| N17 | C16 | C15 | C25 | 113.5° | 90.0° |
| N17 | C16 | H16A | H16B | 119.4° | 119.9° |
| C16 | N17 | C18 | H18 | 3.1° | 0.0° |
| N17 | C18 | C19 | H18 | 180.0° | 179.9° |
| N17 | C18 | C19 | N20 | 0.3° | 0.0° |
| C18 | N17 | N21 | N20 | 0.1° | 0.4° |
| N17 | C18 | C19 | C22 | 177.1° | 180.0° |
| C18 | N17 | C16 | H16A | 44.6° | 4.9° |
| C18 | N17 | C16 | H16B | 164.2° | 115.0° |
| C18 | C19 | N20 | C22 | 177.6° | 180.0° |
| C18 | C19 | N20 | N21 | 0.3° | 0.3° |
| C18 | C19 | C22 | C23 | 58.6° | 85.0° |
| C19 | C18 | N17 | N21 | 0.1° | 0.3° |
| C18 | C19 | C22 | C24 | 11.5° | 16.4° |
| C18 | C19 | C22 | H22 | 156.9° | 129.3° |
| N20 | C19 | C22 | C23 | 124.3° | 95.0° |
| C19 | N20 | N21 | N17 | 0.3° | 0.5° |
| N20 | C19 | C22 | C24 | 165.6° | 163.6° |
| N20 | C19 | C22 | H22 | 20.2° | 50.7° |
| N20 | C19 | C18 | H18 | 179.7° | 179.9° |
| N21 | N20 | C19 | C22 | 177.3° | 179.7° |
| C19 | C22 | C23 | C24 | 109.6° | 107.5° |
| C19 | C22 | C23 | H22 | 144.5° | 145.0° |
| C19 | C22 | C24 | H22 | 145.5° | 145.1° |
| C19 | C22 | C24 | H24A | 142.0° | 0.0° |
| C19 | C22 | C24 | H24B | 0.9° | 145.0° |
| C22 | C19 | C18 | H18 | 2.9° | 0.1° |
| C19 | C22 | C23 | H23A | 140.9° | 145.0° |
| C19 | C22 | C23 | H23B | 0.1° | 0.0° |
| C22 | C23 | C24 | H23A | 109.5° | 107.5° |
| C22 | C23 | C24 | H23B | 109.5° | 107.5° |
| C23 | C22 | C24 | H22 | 105.9° | 107.5° |
| C23 | C22 | C24 | H24A | 109.5° | 107.5° |
| C23 | C22 | C24 | H24B | 109.5° | 107.5° |
| C22 | C23 | H23A | H23B | 144.7° | 145.7° |
| C23 | C24 | H24A | H24B | 144.7° | 145.7° |
| C24 | C23 | H23A | H23B | 144.7° | 145.7° |
| C15 | C25 | C26 | H25 | 180.0° | 179.4° |
| C15 | C25 | C26 | O27 | 175.8° | 179.7° |
| C15 | C25 | C26 | C12 | 0.4° | 0.8° |
| C25 | C15 | C14 | H14 | 179.3° | 180.0° |
| C25 | C15 | C16 | H16A | 6.7° | 150.0° |
| C25 | C15 | C16 | H16B | 126.4° | 30.0° |
| C25 | C26 | O27 | C12 | 176.3° | 179.5° |
| C25 | C26 | O27 | H27 | 180.0° | 90.6° |
| O27 | C26 | C25 | H25 | 4.2° | 0.3° |
| C10 | C28 | CL29 | C30 | 178.9° | 179.9° |
| C10 | C28 | C30 | C7 | 0.4° | 0.0° |
| C28 | C10 | C9 | H9 | 178.9° | 179.7° |
| C10 | C28 | C30 | H30 | 179.6° | 180.0° |
| CL29 | C28 | C30 | C7 | 178.5° | 179.9° |
| CL29 | C28 | C30 | H30 | 1.5° | 0.0° |
| C28 | C30 | C7 | H30 | 180.0° | 179.9° |
| C30 | C7 | C6 | H6 | 160.6° | 179.8° |
| C30 | C7 | C8 | H8 | 179.2° | 179.8° |
| C26 | C12 | C13 | H13 | 179.9° | 179.8° |
| C12 | C26 | C25 | H25 | 179.6° | 179.8° |
| C12 | C26 | O27 | H27 | 3.7° | 89.9° |
| N21 | N17 | C16 | H16A | 138.8° | 175.3° |
| N21 | N17 | C16 | H16B | 19.2° | 64.7° |
| N21 | N17 | C18 | H18 | 179.9° | 179.8° |
| C22 | C24 | H24A | H24B | 144.8° | 145.7° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.0° |
| H22 | C22 | C24 | H24A | 3.5° | 145.0° |
| H22 | C22 | C24 | H24B | 144.6° | 0.0° |
| H22 | C22 | C23 | H23A | 3.6° | 0.0° |
| H22 | C22 | C23 | H23B | 144.6° | 145.0° |
| H24A | C24 | C23 | H23A | 0.0° | 145.0° |
| H24A | C24 | C23 | H23B | 141.0° | 0.1° |
| H24B | C24 | C23 | H23A | 141.0° | 0.0° |
| H24B | C24 | C23 | H23B | 0.0° | 145.1° |
