0UJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O29 | S2 | doub | 1.42Å | 1.42Å | |
| O28 | S2 | doub | 1.42Å | 1.42Å | |
| S2 | C1 | sing | 1.81Å | 1.81Å | |
| S2 | N3 | sing | 1.66Å | 1.67Å | |
| N3 | C4 | sing | 1.46Å | 1.47Å | |
| N27 | C26 | sing | 1.36Å | 1.35Å | Aromatic |
| N27 | C5 | doub | 1.30Å | 1.29Å | Aromatic |
| C25 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | N24 | sing | 1.31Å | 1.31Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C26 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | N6 | sing | 1.36Å | 1.37Å | Aromatic |
| N24 | C23 | doub | 1.33Å | 1.34Å | Aromatic |
| C17 | N6 | sing | 1.37Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
| N6 | C7 | sing | 1.47Å | 1.48Å | |
| C23 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | N21 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.46Å | 1.47Å | Aromatic |
| C14 | C7 | sing | 1.55Å | 1.55Å | |
| C14 | C12 | sing | 1.56Å | 1.57Å | |
| C7 | C9 | sing | 1.56Å | 1.57Å | |
| N21 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.34Å | 1.35Å | Aromatic |
| C12 | C16 | sing | 1.56Å | 1.57Å | |
| C12 | C11 | sing | 1.57Å | 1.57Å | |
| C9 | C15 | sing | 1.56Å | 1.57Å | |
| C9 | C11 | sing | 1.57Å | 1.57Å | |
| C16 | C15 | sing | 1.55Å | 1.59Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | S2 | O28 | 120.4° | 121.0° |
| O29 | S2 | C1 | 109.9° | 110.6° |
| O29 | S2 | N3 | 104.9° | 104.3° |
| O28 | S2 | C1 | 110.8° | 110.5° |
| O28 | S2 | N3 | 102.6° | 104.3° |
| C1 | S2 | N3 | 106.9° | 104.5° |
| S2 | C1 | H11 | 109.5° | 109.5° |
| S2 | C1 | H12 | 109.5° | 109.5° |
| S2 | C1 | H13 | 109.5° | 109.4° |
| S2 | N3 | C4 | 120.6° | 120.0° |
| S2 | N3 | H10 | 106.6° | 120.0° |
| N3 | C4 | C5 | 113.7° | 109.5° |
| N3 | C4 | H1 | 108.4° | 109.5° |
| N3 | C4 | H2 | 108.4° | 109.5° |
| C4 | N3 | H10 | 106.6° | 120.0° |
| C26 | N27 | C5 | 110.7° | 109.6° |
| N27 | C26 | C25 | 132.0° | 134.3° |
| N27 | C26 | C17 | 107.6° | 106.8° |
| N27 | C5 | C4 | 124.5° | 125.0° |
| N27 | C5 | N6 | 109.4° | 110.0° |
| C26 | C25 | N24 | 121.2° | 121.1° |
| C25 | C26 | C17 | 120.4° | 118.9° |
| C26 | C25 | H21 | 119.4° | 119.4° |
| C25 | N24 | C23 | 122.2° | 122.4° |
| N24 | C25 | H21 | 119.4° | 119.5° |
| C4 | C5 | N6 | 126.0° | 125.0° |
| C5 | C4 | H1 | 108.4° | 109.4° |
| C5 | C4 | H2 | 108.4° | 109.5° |
| C26 | C17 | N6 | 104.7° | 106.2° |
| C26 | C17 | C18 | 116.2° | 118.3° |
| C5 | N6 | C17 | 107.6° | 107.4° |
| C5 | N6 | C7 | 121.2° | 126.3° |
| N24 | C23 | C18 | 120.6° | 120.2° |
| N24 | C23 | N21 | 131.3° | 132.8° |
| N6 | C17 | C18 | 139.1° | 135.5° |
| C17 | N6 | C7 | 131.2° | 126.3° |
| C17 | C18 | C23 | 119.4° | 119.1° |
| C17 | C18 | C19 | 136.1° | 134.6° |
| N6 | C7 | C14 | 118.7° | 110.4° |
| N6 | C7 | C9 | 113.5° | 110.4° |
| N6 | C7 | H7 | 106.6° | 110.4° |
| C18 | C23 | N21 | 108.1° | 107.0° |
| C23 | C18 | C19 | 104.5° | 106.3° |
| C23 | N21 | C20 | 109.7° | 110.0° |
| C23 | N21 | H20 | 125.2° | 125.0° |
| C18 | C19 | C20 | 108.3° | 106.9° |
| C18 | C19 | H18 | 125.8° | 126.5° |
| C7 | C14 | C12 | 102.6° | 104.6° |
| C14 | C7 | C9 | 105.5° | 104.7° |
| C7 | C14 | H3 | 111.1° | 110.5° |
| C7 | C14 | H4 | 111.2° | 110.4° |
| C14 | C7 | H7 | 105.9° | 110.4° |
| C14 | C12 | C16 | 106.6° | 104.5° |
| C14 | C12 | C11 | 101.6° | 100.7° |
| C12 | C14 | H3 | 111.2° | 110.4° |
| C12 | C14 | H4 | 111.1° | 110.4° |
| C14 | C12 | H9 | 115.1° | 115.9° |
| C7 | C9 | C15 | 105.9° | 104.5° |
| C7 | C9 | C11 | 99.5° | 100.7° |
| C9 | C7 | H7 | 105.7° | 110.5° |
| C7 | C9 | H8 | 115.4° | 116.0° |
| N21 | C20 | C19 | 109.4° | 109.8° |
| N21 | C20 | H19 | 125.3° | 125.1° |
| C20 | N21 | H20 | 125.1° | 125.0° |
| C20 | C19 | H18 | 125.8° | 126.5° |
| C19 | C20 | H19 | 125.3° | 125.1° |
| C16 | C12 | C11 | 101.8° | 100.7° |
| C12 | C16 | C15 | 103.8° | 104.7° |
| C16 | C12 | H9 | 115.0° | 115.9° |
| C12 | C16 | H16 | 110.9° | 110.4° |
| C12 | C16 | H17 | 110.9° | 110.4° |
| C12 | C11 | C9 | 94.5° | 96.1° |
| C12 | C11 | H5 | 113.1° | 112.1° |
| C12 | C11 | H6 | 113.0° | 112.1° |
| C11 | C12 | H9 | 115.0° | 116.9° |
| C15 | C9 | C11 | 103.4° | 100.6° |
| C9 | C15 | C16 | 102.7° | 104.6° |
| C15 | C9 | H8 | 115.4° | 115.9° |
| C9 | C15 | H14 | 111.1° | 110.4° |
| C9 | C15 | H15 | 111.1° | 110.4° |
| C9 | C11 | H5 | 113.1° | 112.0° |
| C9 | C11 | H6 | 113.1° | 112.0° |
| C11 | C9 | H8 | 115.4° | 116.9° |
| C16 | C15 | H14 | 111.1° | 110.4° |
| C16 | C15 | H15 | 111.2° | 110.5° |
| C15 | C16 | H16 | 110.9° | 110.4° |
| C15 | C16 | H17 | 110.9° | 110.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 110.5° |
| H5 | C11 | H6 | 109.5° | 111.6° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 110.3° |
| H16 | C16 | H17 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | S2 | O28 | C1 | 130.2° | 131.5° |
| O29 | S2 | O28 | N3 | 116.0° | 116.8° |
| O29 | S2 | C1 | N3 | 113.3° | 111.7° |
| O29 | S2 | N3 | C4 | 51.9° | 52.3° |
| O29 | S2 | N3 | H10 | 173.5° | 127.7° |
| O29 | S2 | C1 | H11 | 180.0° | 176.5° |
| O29 | S2 | C1 | H12 | 60.0° | 63.5° |
| O29 | S2 | C1 | H13 | 60.0° | 56.6° |
| O28 | S2 | C1 | N3 | 111.1° | 111.6° |
| O28 | S2 | N3 | C4 | 178.6° | 179.8° |
| O28 | S2 | N3 | H10 | 59.9° | 0.2° |
| O28 | S2 | C1 | H11 | 44.5° | 46.7° |
| O28 | S2 | C1 | H12 | 164.4° | 73.3° |
| O28 | S2 | C1 | H13 | 75.6° | 166.7° |
| C1 | S2 | N3 | C4 | 64.8° | 63.8° |
| C1 | S2 | N3 | H10 | 56.8° | 116.2° |
| S2 | C1 | H11 | H12 | 120.0° | 120.1° |
| S2 | C1 | H11 | H13 | 120.0° | 119.9° |
| S2 | C1 | H12 | H13 | 120.0° | 120.0° |
| S2 | N3 | C4 | H10 | 121.5° | 180.0° |
| S2 | N3 | C4 | C5 | 108.2° | 164.0° |
| S2 | N3 | C4 | H1 | 12.5° | 44.0° |
| S2 | N3 | C4 | H2 | 131.2° | 76.0° |
| N3 | S2 | C1 | H11 | 66.6° | 64.9° |
| N3 | S2 | C1 | H12 | 53.3° | 175.1° |
| N3 | S2 | C1 | H13 | 173.3° | 55.0° |
| N3 | C4 | C5 | N27 | 5.8° | 97.7° |
| N3 | C4 | C5 | H1 | 120.6° | 120.0° |
| N3 | C4 | C5 | H2 | 120.6° | 120.0° |
| N3 | C4 | C5 | N6 | 176.1° | 82.5° |
| N3 | C4 | H1 | H2 | 118.1° | 120.0° |
| N27 | C26 | C25 | C17 | 178.9° | 179.8° |
| N27 | C26 | C25 | N24 | 179.4° | 179.7° |
| C26 | N27 | C5 | C4 | 178.1° | 179.9° |
| C26 | N27 | C5 | N6 | 0.3° | 0.3° |
| N27 | C26 | C17 | N6 | 0.0° | 0.2° |
| N27 | C26 | C17 | C18 | 179.6° | 179.8° |
| N27 | C26 | C25 | H21 | 0.5° | 0.2° |
| C5 | N27 | C26 | C25 | 179.2° | 179.9° |
| N27 | C5 | C4 | N6 | 178.1° | 179.8° |
| C5 | N27 | C26 | C17 | 0.2° | 0.3° |
| N27 | C5 | N6 | C17 | 0.3° | 0.2° |
| N27 | C5 | N6 | C7 | 179.4° | 179.8° |
| N27 | C5 | C4 | H1 | 126.4° | 22.3° |
| N27 | C5 | C4 | H2 | 114.9° | 142.3° |
| C26 | C25 | N24 | H21 | 180.0° | 180.0° |
| C26 | C25 | N24 | C23 | 0.8° | 0.0° |
| C25 | C26 | C17 | N6 | 179.1° | 180.0° |
| C25 | C26 | C17 | C18 | 1.3° | 0.0° |
| N24 | C25 | C26 | C17 | 0.6° | 0.0° |
| C25 | N24 | C23 | C18 | 1.3° | 0.1° |
| C25 | N24 | C23 | N21 | 177.6° | 180.0° |
| C4 | C5 | N6 | C17 | 178.0° | 180.0° |
| C4 | C5 | N6 | C7 | 1.1° | 0.0° |
| C5 | C4 | H1 | H2 | 118.1° | 120.0° |
| C5 | C4 | N3 | H10 | 130.3° | 16.0° |
| C26 | C17 | N6 | C5 | 0.2° | 0.0° |
| C26 | C17 | N6 | C18 | 179.4° | 180.0° |
| C26 | C17 | N6 | C7 | 179.2° | 180.0° |
| C26 | C17 | C18 | C23 | 0.8° | 0.0° |
| C26 | C17 | C18 | C19 | 178.1° | 180.0° |
| C17 | C26 | C25 | H21 | 179.4° | 180.0° |
| C5 | N6 | C17 | C7 | 179.0° | 179.9° |
| C5 | N6 | C17 | C18 | 179.2° | 180.0° |
| C5 | N6 | C7 | C14 | 149.3° | 118.3° |
| C5 | N6 | C7 | C9 | 85.9° | 3.1° |
| N6 | C5 | C4 | H1 | 55.5° | 157.5° |
| N6 | C5 | C4 | H2 | 63.3° | 37.5° |
| C5 | N6 | C7 | H7 | 30.0° | 119.3° |
| N24 | C23 | C18 | C17 | 0.4° | 0.1° |
| N24 | C23 | C18 | N21 | 179.1° | 179.9° |
| N24 | C23 | C18 | C19 | 179.7° | 180.0° |
| N24 | C23 | N21 | C20 | 179.2° | 179.9° |
| N24 | C23 | N21 | H20 | 0.8° | 0.0° |
| C23 | N24 | C25 | H21 | 179.2° | 180.0° |
| N6 | C17 | C18 | C23 | 179.8° | 180.0° |
| N6 | C17 | C18 | C19 | 1.2° | 0.1° |
| C17 | N6 | C7 | C14 | 31.8° | 61.6° |
| C17 | N6 | C7 | C9 | 93.0° | 176.8° |
| C17 | N6 | C7 | H7 | 151.1° | 60.8° |
| C18 | C17 | N6 | C7 | 0.2° | 0.1° |
| C17 | C18 | C23 | C19 | 179.2° | 179.9° |
| C17 | C18 | C23 | N21 | 178.7° | 180.0° |
| C17 | C18 | C19 | C20 | 178.3° | 180.0° |
| C17 | C18 | C19 | H18 | 1.7° | 0.1° |
| N6 | C7 | C14 | C9 | 128.6° | 118.8° |
| N6 | C7 | C14 | H7 | 119.7° | 122.3° |
| N6 | C7 | C14 | C12 | 126.8° | 118.8° |
| N6 | C7 | C9 | H7 | 116.5° | 122.4° |
| N6 | C7 | C9 | C15 | 158.1° | 170.9° |
| N6 | C7 | C9 | C11 | 95.0° | 85.0° |
| N6 | C7 | C14 | H3 | 7.8° | 0.1° |
| N6 | C7 | C14 | H4 | 114.4° | 122.4° |
| N6 | C7 | C9 | H8 | 29.1° | 42.1° |
| C18 | C23 | N21 | C20 | 0.2° | 0.1° |
| C23 | C18 | C19 | C20 | 0.8° | 0.1° |
| C23 | C18 | C19 | H18 | 179.2° | 180.0° |
| C18 | C23 | N21 | H20 | 179.8° | 179.9° |
| N21 | C23 | C18 | C19 | 0.6° | 0.1° |
| C23 | N21 | C20 | H20 | 180.0° | 180.0° |
| C23 | N21 | C20 | C19 | 0.3° | 0.0° |
| C23 | N21 | C20 | H19 | 179.7° | 180.0° |
| C18 | C19 | C20 | N21 | 0.7° | 0.0° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C18 | C19 | C20 | H19 | 179.3° | 180.0° |
| C7 | C14 | C12 | H3 | 118.9° | 118.8° |
| C7 | C14 | C12 | H4 | 118.9° | 118.8° |
| C14 | C7 | C9 | H7 | 111.9° | 118.9° |
| C7 | C14 | C12 | C16 | 72.4° | 70.3° |
| C7 | C14 | C12 | C11 | 33.8° | 33.8° |
| C14 | C7 | C9 | C15 | 70.3° | 70.3° |
| C14 | C7 | C9 | C11 | 36.7° | 33.7° |
| C7 | C14 | H3 | H4 | 123.2° | 122.5° |
| C14 | C7 | C9 | H8 | 160.7° | 160.9° |
| C7 | C14 | C12 | H9 | 158.8° | 160.9° |
| C12 | C14 | C7 | C9 | 1.8° | 0.1° |
| C14 | C12 | C16 | C11 | 106.1° | 104.1° |
| C14 | C12 | C16 | H9 | 128.9° | 128.8° |
| C14 | C12 | C11 | H9 | 125.0° | 126.4° |
| C14 | C12 | C11 | C9 | 55.6° | 53.6° |
| C14 | C12 | C16 | C15 | 70.0° | 70.3° |
| C12 | C14 | H3 | H4 | 123.2° | 122.4° |
| C14 | C12 | C11 | H5 | 61.9° | 170.3° |
| C14 | C12 | C11 | H6 | 173.0° | 63.2° |
| C12 | C14 | C7 | H7 | 113.6° | 118.9° |
| C14 | C12 | C16 | H16 | 171.0° | 170.9° |
| C14 | C12 | C16 | H17 | 49.1° | 48.5° |
| C7 | C9 | C11 | C12 | 55.5° | 53.5° |
| C7 | C9 | C15 | C11 | 104.1° | 104.1° |
| C7 | C9 | C15 | H8 | 129.0° | 128.9° |
| C7 | C9 | C11 | H8 | 124.1° | 126.5° |
| C7 | C9 | C15 | C16 | 71.7° | 70.3° |
| C9 | C7 | C14 | H3 | 120.8° | 118.7° |
| C9 | C7 | C14 | H4 | 117.0° | 118.8° |
| C7 | C9 | C11 | H5 | 61.9° | 170.3° |
| C7 | C9 | C11 | H6 | 172.9° | 63.3° |
| C7 | C9 | C15 | H14 | 47.2° | 48.5° |
| C7 | C9 | C15 | H15 | 169.4° | 170.8° |
| N21 | C20 | C19 | H19 | 180.0° | 180.0° |
| N21 | C20 | C19 | H18 | 179.3° | 180.0° |
| C19 | C20 | N21 | H20 | 179.7° | 180.0° |
| C16 | C12 | C11 | H9 | 125.1° | 126.4° |
| C12 | C16 | C15 | C9 | 2.3° | 0.0° |
| C16 | C12 | C11 | C9 | 54.3° | 53.6° |
| C12 | C16 | C15 | H16 | 119.1° | 118.9° |
| C12 | C16 | C15 | H17 | 119.1° | 118.8° |
| C16 | C12 | C14 | H3 | 168.7° | 170.9° |
| C16 | C12 | C14 | H4 | 46.5° | 48.5° |
| C16 | C12 | C11 | H5 | 171.8° | 63.2° |
| C16 | C12 | C11 | H6 | 63.1° | 170.4° |
| C12 | C16 | C15 | H14 | 116.6° | 118.8° |
| C12 | C16 | C15 | H15 | 121.3° | 118.9° |
| C12 | C16 | H16 | H17 | 122.6° | 122.4° |
| C12 | C11 | C9 | C15 | 53.5° | 53.6° |
| C12 | C11 | C9 | H5 | 117.4° | 116.8° |
| C12 | C11 | C9 | H6 | 117.4° | 116.8° |
| C11 | C12 | C16 | C15 | 36.1° | 33.8° |
| C11 | C12 | C14 | H3 | 85.1° | 85.0° |
| C11 | C12 | C14 | H4 | 152.7° | 152.6° |
| C12 | C11 | H5 | H6 | 127.0° | 126.7° |
| C12 | C11 | C9 | H8 | 179.6° | 180.0° |
| C11 | C12 | C16 | H16 | 83.0° | 85.0° |
| C11 | C12 | C16 | H17 | 155.2° | 152.6° |
| C15 | C9 | C11 | H8 | 126.9° | 126.4° |
| C9 | C15 | C16 | H14 | 118.9° | 118.8° |
| C9 | C15 | C16 | H15 | 118.9° | 118.8° |
| C15 | C9 | C11 | H5 | 170.9° | 63.2° |
| C15 | C9 | C11 | H6 | 63.9° | 170.4° |
| C15 | C9 | C7 | H7 | 41.6° | 48.5° |
| C9 | C15 | H14 | H15 | 123.1° | 122.3° |
| C9 | C15 | C16 | H16 | 116.8° | 118.8° |
| C9 | C15 | C16 | H17 | 121.4° | 118.8° |
| C11 | C9 | C15 | C16 | 32.5° | 33.8° |
| C9 | C11 | H5 | H6 | 127.0° | 126.6° |
| C11 | C9 | C7 | H7 | 148.6° | 152.6° |
| C9 | C11 | C12 | H9 | 179.4° | 180.0° |
| C11 | C9 | C15 | H14 | 151.4° | 152.6° |
| C11 | C9 | C15 | H15 | 86.5° | 85.2° |
| C16 | C15 | C9 | H8 | 159.4° | 160.8° |
| C15 | C16 | C12 | H9 | 161.2° | 160.9° |
| C16 | C15 | H14 | H15 | 123.1° | 122.5° |
| C15 | C16 | H16 | H17 | 122.6° | 122.3° |
| H1 | C4 | N3 | H10 | 109.1° | 136.0° |
| H2 | C4 | N3 | H10 | 9.7° | 104.0° |
| H3 | C14 | C7 | H7 | 127.5° | 122.4° |
| H3 | C14 | C12 | H9 | 39.9° | 42.1° |
| H4 | C14 | C7 | H7 | 5.3° | 0.1° |
| H4 | C14 | C12 | H9 | 82.3° | 80.3° |
| H5 | C11 | C9 | H8 | 62.2° | 63.2° |
| H5 | C11 | C12 | H9 | 63.2° | 63.3° |
| H6 | C11 | C9 | H8 | 63.0° | 63.2° |
| H6 | C11 | C12 | H9 | 61.9° | 63.2° |
| H7 | C7 | C9 | H8 | 87.4° | 80.3° |
| H8 | C9 | C15 | H14 | 81.7° | 80.4° |
| H8 | C9 | C15 | H15 | 40.4° | 41.9° |
| H9 | C12 | C16 | H16 | 42.1° | 42.1° |
| H9 | C12 | C16 | H17 | 79.8° | 80.3° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C15 | C16 | H16 | 124.3° | 122.4° |
| H14 | C15 | C16 | H17 | 2.5° | 0.0° |
| H15 | C15 | C16 | H16 | 2.1° | 0.0° |
| H15 | C15 | C16 | H17 | 119.6° | 122.3° |
| H18 | C19 | C20 | H19 | 0.6° | 0.0° |
| H19 | C20 | N21 | H20 | 0.3° | 0.0° |
