A1JZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.32Å | |
| 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 | 1.46Å | |
| 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 | 1.38Å | 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 | 1.39Å | 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 | 1.39Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.37Å | |
| C17 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | N22 | sing | 1.46Å | 1.46Å | |
| N22 | C23 | sing | 1.35Å | 1.34Å | Aromatic |
| C23 | C24 | doub | 1.35Å | 1.37Å | Aromatic |
| C24 | N25 | sing | 1.34Å | 1.36Å | Aromatic |
| N25 | N26 | doub | 1.29Å | 1.31Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.48Å | |
| C27 | C28 | sing | 1.53Å | 1.50Å | |
| C28 | C29 | sing | 1.53Å | 1.49Å | |
| C12 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N26 | N22 | sing | 1.29Å | 1.34Å | Aromatic |
| C29 | C27 | sing | 1.53Å | 1.50Å | |
| 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 | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | 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 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | S3 | 123.1° | 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 | 119.1° | 120.0° |
| C2 | N4 | N5 | 120.7° | 120.0° |
| C2 | N4 | H4 | 119.7° | 120.0° |
| N4 | N5 | C6 | 114.8° | 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 | 120.4° | 120.1° |
| C6 | C7 | C12 | 120.9° | 120.1° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C7 | C8 | C9 | 121.2° | 119.8° |
| C8 | C7 | C12 | 118.1° | 119.9° |
| C7 | C8 | H8 | 119.4° | 120.1° |
| C8 | C9 | C10 | 119.7° | 120.2° |
| C9 | C8 | H8 | 119.4° | 120.1° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.2° |
| C9 | C10 | O13 | 118.0° | 119.9° |
| C10 | C9 | H9 | 120.2° | 119.9° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C11 | C10 | O13 | 121.6° | 119.9° |
| C10 | C11 | H11 | 120.2° | 119.9° |
| C11 | C12 | C7 | 121.2° | 119.9° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | H12 | 119.4° | 120.1° |
| C10 | O13 | C14 | 118.7° | 118.0° |
| O13 | C14 | C15 | 122.9° | 120.1° |
| O13 | C14 | C19 | 116.8° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.0° |
| C15 | C14 | C19 | 120.1° | 119.9° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | C17 | 121.2° | 120.1° |
| C16 | C15 | H15 | 120.3° | 120.0° |
| C15 | C16 | H16 | 119.4° | 119.9° |
| C16 | C17 | C18 | 118.9° | 120.2° |
| C16 | C17 | C21 | 120.4° | 119.9° |
| C17 | C16 | H16 | 119.4° | 119.9° |
| C17 | C18 | C19 | 120.7° | 120.0° |
| C18 | C17 | C21 | 120.5° | 119.9° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | O20 | 120.0° | 120.1° |
| C18 | C19 | C14 | 119.6° | 119.8° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| O20 | C19 | C14 | 120.3° | 120.1° |
| C19 | O20 | H20 | 109.5° | 114.1° |
| C17 | C21 | N22 | 112.0° | 109.5° |
| C17 | C21 | H21A | 108.8° | 109.5° |
| C17 | C21 | H21B | 108.9° | 109.5° |
| C21 | N22 | C23 | 129.1° | 125.9° |
| C21 | N22 | N26 | 119.8° | 125.9° |
| N22 | C21 | H21A | 108.9° | 109.5° |
| N22 | C21 | H21B | 108.8° | 109.4° |
| N22 | C23 | C24 | 105.0° | 106.2° |
| C23 | N22 | N26 | 110.8° | 108.2° |
| N22 | C23 | H23 | 127.5° | 126.9° |
| C23 | C24 | N25 | 107.9° | 106.5° |
| C23 | C24 | C27 | 132.8° | 126.8° |
| C24 | C23 | H23 | 127.5° | 126.9° |
| C24 | N25 | N26 | 109.2° | 108.9° |
| N25 | C24 | C27 | 119.2° | 126.7° |
| N25 | N26 | N22 | 107.0° | 110.2° |
| C24 | C27 | C28 | 119.8° | 117.5° |
| C24 | C27 | C29 | 119.6° | 117.5° |
| C24 | C27 | H27 | 115.5° | 115.5° |
| C27 | C28 | C29 | 60.0° | 60.0° |
| C28 | C27 | C29 | 59.9° | 60.0° |
| C27 | C28 | H28A | 120.0° | 117.5° |
| C27 | C28 | H28B | 120.0° | 117.5° |
| C28 | C27 | H27 | 115.3° | 117.5° |
| C28 | C29 | C27 | 60.1° | 60.0° |
| C29 | C28 | H28A | 120.0° | 117.5° |
| C29 | C28 | H28B | 120.0° | 117.5° |
| C28 | C29 | H29A | 120.0° | 117.5° |
| C28 | C29 | H29B | 120.0° | 117.5° |
| C7 | C12 | H12 | 119.4° | 120.1° |
| C29 | C27 | H27 | 115.4° | 117.5° |
| C27 | C29 | H29A | 120.0° | 117.5° |
| C27 | C29 | H29B | 120.0° | 117.5° |
| H1A | N1 | H1B | 120.0° | 120.0° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 115.6° |
| H29A | C29 | H29B | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | S3 | N4 | 177.8° | 179.9° |
| N1 | C2 | N4 | N5 | 5.9° | 0.0° |
| C2 | N1 | H1A | H1B | 180.0° | 179.7° |
| N1 | C2 | N4 | H4 | 174.1° | 180.0° |
| S3 | C2 | N4 | N5 | 172.0° | 180.0° |
| S3 | C2 | N1 | H1A | 0.0° | 0.0° |
| S3 | C2 | N1 | H1B | 180.0° | 179.7° |
| S3 | C2 | N4 | H4 | 8.0° | 0.0° |
| C2 | N4 | N5 | H4 | 180.0° | 180.0° |
| C2 | N4 | N5 | C6 | 170.0° | 180.0° |
| N4 | C2 | N1 | H1A | 177.8° | 180.0° |
| N4 | C2 | N1 | H1B | 2.2° | 0.3° |
| N4 | N5 | C6 | C7 | 179.0° | 180.0° |
| N4 | N5 | C6 | H6 | 1.0° | 0.0° |
| N5 | C6 | C7 | H6 | 180.0° | 180.0° |
| N5 | C6 | C7 | C8 | 13.1° | 180.0° |
| N5 | C6 | C7 | C12 | 157.4° | 0.3° |
| C6 | N5 | N4 | H4 | 10.0° | 0.0° |
| C6 | C7 | C8 | C12 | 170.8° | 179.7° |
| C6 | C7 | C8 | C9 | 170.1° | 180.0° |
| C6 | C7 | C12 | C11 | 170.3° | 180.0° |
| C6 | C7 | C8 | H8 | 9.9° | 0.0° |
| C6 | C7 | C12 | H12 | 9.7° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C12 | C11 | 0.4° | 0.3° |
| C8 | C7 | C6 | H6 | 166.9° | 0.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | C12 | H12 | 179.6° | 179.6° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.3° |
| C8 | C9 | C10 | O13 | 174.1° | 180.0° |
| C9 | C8 | C7 | C12 | 0.7° | 0.3° |
| C9 | C10 | C11 | O13 | 174.4° | 179.7° |
| C9 | C10 | C11 | C12 | 0.8° | 0.3° |
| C9 | C10 | O13 | C14 | 170.7° | 112.7° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 179.2° | 179.6° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | O13 | C14 | 3.8° | 67.7° |
| C10 | C11 | C12 | C7 | 0.3° | 0.0° |
| C11 | C10 | C9 | H9 | 179.5° | 179.7° |
| C10 | C11 | C12 | H12 | 179.7° | 179.9° |
| C12 | C11 | C10 | O13 | 173.6° | 180.0° |
| C11 | C12 | C7 | H12 | 180.0° | 179.9° |
| C10 | O13 | C14 | C15 | 83.6° | 6.2° |
| C10 | O13 | C14 | C19 | 102.3° | 173.7° |
| O13 | C10 | C9 | H9 | 5.9° | 0.0° |
| O13 | C10 | C11 | H11 | 6.4° | 0.0° |
| O13 | C14 | C15 | C19 | 173.9° | 179.9° |
| O13 | C14 | C15 | C16 | 173.4° | 180.0° |
| O13 | C14 | C19 | C18 | 173.1° | 180.0° |
| O13 | C14 | C19 | O20 | 8.1° | 0.2° |
| O13 | C14 | C15 | H15 | 6.6° | 0.2° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C15 | C14 | C19 | C18 | 1.1° | 0.0° |
| C15 | C14 | C19 | O20 | 177.6° | 179.8° |
| C14 | C15 | C16 | H16 | 179.7° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.6° |
| C15 | C16 | C17 | C21 | 174.4° | 180.0° |
| C16 | C15 | C14 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | C21 | 174.8° | 179.4° |
| C16 | C17 | C18 | C19 | 0.2° | 0.6° |
| C16 | C17 | C21 | N22 | 76.1° | 89.5° |
| C17 | C16 | C15 | H15 | 179.7° | 180.0° |
| C16 | C17 | C21 | H21A | 163.5° | 30.5° |
| C16 | C17 | C21 | H21B | 44.2° | 150.6° |
| C16 | C17 | C18 | H18 | 179.8° | 179.5° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | O20 | 177.8° | 179.9° |
| C18 | C17 | C21 | N22 | 109.1° | 89.9° |
| C17 | C18 | C19 | C14 | 1.0° | 0.3° |
| C18 | C17 | C21 | H21A | 11.3° | 150.1° |
| C18 | C17 | C21 | H21B | 130.5° | 30.0° |
| C18 | C17 | C16 | H16 | 179.5° | 179.5° |
| C18 | C19 | O20 | C14 | 178.8° | 179.8° |
| C19 | C18 | C17 | C21 | 175.0° | 180.0° |
| C18 | C19 | O20 | H20 | 180.0° | 90.0° |
| O20 | C19 | C18 | H18 | 2.2° | 0.0° |
| C17 | C21 | N22 | H21A | 120.4° | 120.0° |
| C17 | C21 | N22 | H21B | 120.4° | 120.0° |
| C17 | C21 | N22 | C23 | 62.1° | 125.0° |
| C17 | C21 | N22 | N26 | 112.3° | 55.3° |
| C17 | C21 | H21A | H21B | 118.8° | 120.0° |
| C21 | C17 | C16 | H16 | 5.6° | 0.1° |
| C21 | C17 | C18 | H18 | 5.0° | 0.1° |
| C21 | N22 | C23 | N26 | 174.8° | 179.8° |
| C21 | N22 | C23 | C24 | 174.9° | 180.0° |
| C21 | N22 | N26 | N25 | 175.2° | 179.8° |
| N22 | C21 | H21A | H21B | 118.8° | 120.0° |
| C21 | N22 | C23 | H23 | 5.1° | 0.1° |
| N22 | C23 | C24 | H23 | 180.0° | 179.9° |
| N22 | C23 | C24 | N25 | 0.3° | 0.1° |
| C23 | N22 | N26 | N25 | 0.2° | 0.4° |
| N22 | C23 | C24 | C27 | 176.3° | 179.7° |
| C23 | N22 | C21 | H21A | 58.3° | 5.0° |
| C23 | N22 | C21 | H21B | 177.5° | 115.0° |
| C23 | C24 | N25 | C27 | 177.1° | 179.7° |
| C23 | C24 | N25 | N26 | 0.4° | 0.3° |
| C23 | C24 | C27 | C28 | 46.9° | 84.7° |
| C24 | C23 | N22 | N26 | 0.1° | 0.2° |
| C23 | C24 | C27 | C29 | 23.2° | 16.0° |
| C23 | C24 | C27 | H27 | 168.1° | 129.7° |
| N25 | C24 | C27 | C28 | 136.8° | 94.9° |
| C24 | N25 | N26 | N22 | 0.4° | 0.5° |
| N25 | C24 | C27 | C29 | 153.1° | 163.6° |
| N25 | C24 | C23 | H23 | 179.7° | 180.0° |
| N25 | C24 | C27 | H27 | 8.2° | 50.7° |
| N26 | N25 | C24 | C27 | 176.7° | 180.0° |
| C24 | C27 | C28 | C29 | 109.1° | 107.5° |
| C24 | C27 | C28 | H27 | 145.1° | 145.0° |
| C24 | C27 | C29 | H27 | 144.9° | 145.0° |
| C24 | C27 | C28 | H28A | 141.5° | 145.0° |
| C24 | C27 | C28 | H28B | 0.4° | 0.0° |
| C27 | C24 | C23 | H23 | 3.7° | 0.4° |
| C24 | C27 | C29 | H29A | 141.2° | 145.0° |
| C24 | C27 | C29 | H29B | 0.2° | 0.1° |
| C27 | C28 | C29 | H28A | 109.5° | 107.5° |
| C27 | C28 | C29 | H28B | 109.5° | 107.5° |
| C28 | C27 | C29 | H27 | 105.8° | 107.5° |
| C27 | C28 | H28A | H28B | 144.8° | 145.7° |
| C28 | C27 | C29 | H29A | 109.5° | 107.4° |
| C28 | C27 | C29 | H29B | 109.5° | 107.5° |
| C29 | C28 | H28A | H28B | 144.7° | 145.7° |
| C28 | C29 | H29A | H29B | 144.7° | 145.7° |
| C12 | C7 | C6 | H6 | 22.6° | 179.7° |
| C12 | C7 | C8 | H8 | 179.3° | 179.8° |
| C7 | C12 | C11 | H11 | 179.7° | 179.9° |
| C19 | C14 | C15 | H15 | 179.5° | 179.7° |
| C14 | C19 | C18 | H18 | 179.0° | 179.8° |
| C14 | C19 | O20 | H20 | 1.3° | 90.2° |
| N26 | N22 | C21 | H21A | 127.3° | 175.3° |
| N26 | N22 | C21 | H21B | 8.1° | 64.7° |
| N26 | N22 | C23 | H23 | 179.9° | 179.7° |
| C27 | C29 | H29A | H29B | 144.7° | 145.7° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.0° |
| H28A | C28 | C27 | H27 | 3.6° | 0.0° |
| H28A | C28 | C29 | H29A | 0.0° | 0.0° |
| H28A | C28 | C29 | H29B | 141.0° | 145.1° |
| H28B | C28 | C27 | H27 | 144.7° | 145.0° |
| H28B | C28 | C29 | H29A | 141.0° | 145.0° |
| H28B | C28 | C29 | H29B | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.4° | 0.0° |
| H27 | C27 | C29 | H29A | 3.7° | 0.0° |
| H27 | C27 | C29 | H29B | 144.7° | 145.1° |
