4IQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | N2 | sing | 1.67Å | 1.67Å | |
| S1 | C8 | sing | 1.82Å | 1.76Å | |
| C15 | N2 | sing | 1.47Å | 1.49Å | |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| N2 | C18 | sing | 1.46Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C5 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S2 | sing | 1.76Å | 1.76Å | |
| O4 | S2 | doub | 1.42Å | 1.45Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| S2 | N3 | sing | 1.66Å | 1.59Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 117.8° | 121.2° |
| O1 | S1 | N2 | 106.4° | 104.6° |
| O1 | S1 | C8 | 108.9° | 110.9° |
| O2 | S1 | N2 | 107.8° | 104.6° |
| O2 | S1 | C8 | 108.6° | 110.8° |
| N2 | S1 | C8 | 106.8° | 102.6° |
| S1 | N2 | C15 | 109.7° | 117.5° |
| S1 | N2 | C18 | 114.2° | 121.3° |
| S1 | C8 | C7 | 112.9° | 108.0° |
| S1 | C8 | H11 | 108.6° | 109.8° |
| S1 | C8 | H12 | 108.6° | 109.8° |
| N2 | C15 | N1 | 113.2° | 109.5° |
| C15 | N2 | C18 | 112.0° | 121.2° |
| N2 | C15 | H21 | 108.6° | 109.5° |
| N2 | C15 | H22 | 108.5° | 109.5° |
| C15 | N1 | C7 | 109.4° | 112.5° |
| C15 | N1 | C6 | 112.6° | 111.0° |
| N1 | C15 | H21 | 108.5° | 109.4° |
| N1 | C15 | H22 | 108.6° | 109.5° |
| N2 | C18 | C19 | 112.0° | 109.5° |
| N2 | C18 | H23 | 108.8° | 109.5° |
| N2 | C18 | H24 | 108.8° | 109.5° |
| C8 | C7 | N1 | 114.3° | 109.7° |
| C7 | C8 | H11 | 108.6° | 109.8° |
| C7 | C8 | H12 | 108.6° | 109.8° |
| C8 | C7 | H13 | 108.2° | 109.5° |
| C8 | C7 | H14 | 108.3° | 109.4° |
| C7 | N1 | C6 | 111.2° | 111.0° |
| N1 | C7 | H13 | 108.3° | 109.4° |
| N1 | C7 | H14 | 108.3° | 109.4° |
| N1 | C6 | C5 | 113.0° | 109.5° |
| N1 | C6 | H9 | 108.6° | 109.4° |
| N1 | C6 | H10 | 108.6° | 109.5° |
| C6 | C5 | C4 | 121.4° | 120.0° |
| C6 | C5 | C16 | 119.8° | 120.0° |
| C5 | C6 | H9 | 108.6° | 109.5° |
| C5 | C6 | H10 | 108.6° | 109.5° |
| C5 | C4 | C3 | 120.8° | 120.0° |
| C4 | C5 | C16 | 118.8° | 120.0° |
| C5 | C4 | H18 | 119.6° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C3 | C4 | H18 | 119.6° | 120.0° |
| C4 | C3 | H19 | 119.6° | 120.0° |
| C18 | C19 | C9 | 112.4° | 109.5° |
| C18 | C19 | H1 | 108.8° | 109.5° |
| C18 | C19 | H2 | 108.7° | 109.5° |
| C19 | C18 | H23 | 108.8° | 109.4° |
| C19 | C18 | H24 | 108.8° | 109.5° |
| C5 | C16 | C17 | 121.3° | 120.0° |
| C5 | C16 | H4 | 119.3° | 120.1° |
| C3 | C2 | C17 | 117.6° | 120.0° |
| C3 | C2 | C1 | 121.4° | 120.0° |
| C2 | C3 | H19 | 119.6° | 120.0° |
| C19 | C9 | C10 | 120.4° | 120.0° |
| C19 | C9 | C14 | 121.2° | 120.0° |
| C9 | C19 | H1 | 108.7° | 109.4° |
| C9 | C19 | H2 | 108.7° | 109.5° |
| C9 | C10 | C11 | 121.2° | 120.0° |
| C10 | C9 | C14 | 118.4° | 120.0° |
| C9 | C10 | H8 | 119.4° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C10 | C11 | H7 | 120.2° | 120.0° |
| C11 | C10 | H8 | 119.4° | 120.0° |
| C16 | C17 | C2 | 120.7° | 120.0° |
| C16 | C17 | H3 | 119.7° | 120.0° |
| C17 | C16 | H4 | 119.3° | 120.0° |
| C9 | C14 | C13 | 121.0° | 120.0° |
| C9 | C14 | H6 | 119.5° | 120.0° |
| C17 | C2 | C1 | 121.0° | 120.0° |
| C2 | C17 | H3 | 119.7° | 120.0° |
| C2 | C1 | H15 | 109.5° | 109.4° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | S2 | 119.7° | 120.0° |
| C12 | C11 | H7 | 120.2° | 120.0° |
| C14 | C13 | C12 | 119.8° | 120.0° |
| C14 | C13 | H5 | 120.1° | 120.0° |
| C13 | C14 | H6 | 119.5° | 120.0° |
| C13 | C12 | S2 | 120.4° | 120.0° |
| C12 | C13 | H5 | 120.1° | 120.0° |
| C12 | S2 | O4 | 106.6° | 106.4° |
| C12 | S2 | O3 | 107.7° | 106.4° |
| C12 | S2 | N3 | 109.2° | 107.2° |
| O4 | S2 | O3 | 117.9° | 123.2° |
| O4 | S2 | N3 | 107.2° | 106.4° |
| O3 | S2 | N3 | 108.1° | 106.4° |
| S2 | N3 | H25 | 109.5° | 120.0° |
| S2 | N3 | H26 | 109.5° | 120.0° |
| H1 | C19 | H2 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.7° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H15 | C1 | H16 | 109.4° | 109.5° |
| H15 | C1 | H17 | 109.4° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H25 | N3 | H26 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N2 | 120.3° | 117.5° |
| O1 | S1 | O2 | C8 | 124.4° | 132.6° |
| O1 | S1 | N2 | C8 | 116.2° | 115.8° |
| O1 | S1 | N2 | C15 | 71.9° | 69.2° |
| O1 | S1 | N2 | C18 | 161.4° | 110.8° |
| O1 | S1 | C8 | C7 | 76.6° | 64.5° |
| O1 | S1 | C8 | H11 | 43.9° | 175.9° |
| O1 | S1 | C8 | H12 | 162.8° | 55.2° |
| O2 | S1 | N2 | C8 | 116.6° | 115.8° |
| O2 | S1 | N2 | C15 | 160.9° | 162.4° |
| O2 | S1 | N2 | C18 | 34.2° | 17.6° |
| O2 | S1 | C8 | C7 | 153.9° | 157.9° |
| O2 | S1 | C8 | H11 | 85.6° | 38.2° |
| O2 | S1 | C8 | H12 | 33.4° | 82.5° |
| S1 | N2 | C15 | C18 | 127.9° | 180.0° |
| S1 | N2 | C15 | N1 | 63.5° | 56.4° |
| N2 | S1 | C8 | C7 | 37.8° | 46.7° |
| S1 | N2 | C18 | C19 | 158.6° | 95.0° |
| N2 | S1 | C8 | H11 | 158.4° | 72.9° |
| N2 | S1 | C8 | H12 | 82.7° | 166.4° |
| S1 | N2 | C15 | H21 | 175.9° | 63.6° |
| S1 | N2 | C15 | H22 | 57.0° | 176.4° |
| S1 | N2 | C18 | H23 | 81.0° | 25.0° |
| S1 | N2 | C18 | H24 | 38.2° | 145.0° |
| C8 | S1 | N2 | C15 | 44.3° | 46.6° |
| C8 | S1 | N2 | C18 | 82.4° | 133.4° |
| S1 | C8 | C7 | H11 | 120.5° | 119.7° |
| S1 | C8 | C7 | H12 | 120.5° | 119.6° |
| S1 | C8 | C7 | N1 | 47.7° | 60.8° |
| S1 | C8 | H11 | H12 | 118.4° | 120.7° |
| S1 | C8 | C7 | H13 | 73.1° | 59.3° |
| S1 | C8 | C7 | H14 | 168.4° | 179.2° |
| N2 | C15 | N1 | H21 | 120.5° | 120.0° |
| N2 | C15 | N1 | H22 | 120.5° | 120.0° |
| N2 | C15 | N1 | C7 | 71.5° | 66.2° |
| N2 | C15 | N1 | C6 | 164.3° | 168.6° |
| C15 | N2 | C18 | C19 | 75.9° | 85.0° |
| N2 | C15 | H21 | H22 | 118.3° | 120.0° |
| C15 | N2 | C18 | H23 | 44.4° | 155.1° |
| C15 | N2 | C18 | H24 | 163.7° | 35.0° |
| N1 | C15 | N2 | C18 | 64.4° | 123.6° |
| C15 | N1 | C7 | C8 | 62.0° | 72.1° |
| C15 | N1 | C7 | C6 | 125.0° | 125.1° |
| C15 | N1 | C6 | C5 | 62.7° | 168.0° |
| C15 | N1 | C6 | H9 | 57.8° | 72.1° |
| C15 | N1 | C6 | H10 | 176.8° | 48.0° |
| C15 | N1 | C7 | H13 | 58.7° | 48.0° |
| C15 | N1 | C7 | H14 | 177.3° | 167.9° |
| N1 | C15 | H21 | H22 | 118.3° | 120.0° |
| N2 | C18 | C19 | H23 | 120.4° | 120.0° |
| N2 | C18 | C19 | H24 | 120.4° | 120.1° |
| N2 | C18 | C19 | C9 | 164.5° | 180.0° |
| N2 | C18 | C19 | H1 | 44.1° | 60.1° |
| N2 | C18 | C19 | H2 | 75.1° | 60.0° |
| C18 | N2 | C15 | H21 | 56.1° | 116.4° |
| C18 | N2 | C15 | H22 | 175.0° | 3.6° |
| N2 | C18 | H23 | H24 | 118.9° | 120.1° |
| C8 | C7 | N1 | H13 | 120.7° | 120.1° |
| C8 | C7 | N1 | H14 | 120.7° | 120.0° |
| C8 | C7 | N1 | C6 | 173.1° | 162.7° |
| C7 | C8 | H11 | H12 | 118.4° | 120.7° |
| C8 | C7 | H13 | H14 | 117.8° | 119.9° |
| C7 | N1 | C6 | C5 | 174.2° | 66.1° |
| C7 | N1 | C6 | H9 | 65.3° | 53.9° |
| C7 | N1 | C6 | H10 | 53.6° | 174.0° |
| N1 | C7 | C8 | H11 | 168.2° | 58.9° |
| N1 | C7 | C8 | H12 | 72.9° | 179.6° |
| N1 | C7 | H13 | H14 | 117.8° | 119.9° |
| C7 | N1 | C15 | H21 | 167.9° | 53.8° |
| C7 | N1 | C15 | H22 | 49.0° | 173.7° |
| N1 | C6 | C5 | H9 | 120.5° | 120.0° |
| N1 | C6 | C5 | H10 | 120.5° | 120.0° |
| N1 | C6 | C5 | C4 | 118.8° | 90.0° |
| N1 | C6 | C5 | C16 | 61.1° | 90.0° |
| N1 | C6 | H9 | H10 | 118.4° | 120.0° |
| C6 | N1 | C7 | H13 | 66.2° | 77.1° |
| C6 | N1 | C7 | H14 | 52.3° | 42.7° |
| C6 | N1 | C15 | H21 | 43.8° | 71.4° |
| C6 | N1 | C15 | H22 | 75.1° | 48.6° |
| C6 | C5 | C4 | C16 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 179.9° | 179.7° |
| C6 | C5 | C16 | C17 | 179.9° | 180.0° |
| C6 | C5 | C16 | H4 | 0.1° | 0.0° |
| C5 | C6 | H9 | H10 | 118.4° | 120.0° |
| C6 | C5 | C4 | H18 | 0.1° | 0.0° |
| C5 | C4 | C3 | H18 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C4 | C5 | C16 | C17 | 0.1° | 0.1° |
| C4 | C5 | C16 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H9 | 1.7° | 30.0° |
| C4 | C5 | C6 | H10 | 120.7° | 150.0° |
| C5 | C4 | C3 | H19 | 179.9° | 180.0° |
| C3 | C4 | C5 | C16 | 0.1° | 0.2° |
| C4 | C3 | C2 | H19 | 180.0° | 179.7° |
| C4 | C3 | C2 | C17 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C18 | C19 | C9 | H1 | 120.5° | 120.0° |
| C18 | C19 | C9 | H2 | 120.4° | 120.0° |
| C18 | C19 | C9 | C10 | 102.3° | 90.0° |
| C18 | C19 | C9 | C14 | 78.2° | 90.8° |
| C18 | C19 | H1 | H2 | 118.7° | 120.0° |
| C19 | C18 | H23 | H24 | 118.8° | 120.0° |
| C5 | C16 | C17 | H4 | 180.0° | 180.0° |
| C5 | C16 | C17 | C2 | 0.1° | 0.3° |
| C5 | C16 | C17 | H3 | 179.9° | 179.9° |
| C16 | C5 | C6 | H9 | 178.3° | 150.1° |
| C16 | C5 | C6 | H10 | 59.4° | 30.0° |
| C16 | C5 | C4 | H18 | 180.0° | 179.9° |
| C3 | C2 | C17 | C16 | 0.1° | 0.3° |
| C3 | C2 | C17 | C1 | 180.0° | 180.0° |
| C3 | C2 | C17 | H3 | 179.9° | 180.0° |
| C3 | C2 | C1 | H15 | 90.0° | 90.0° |
| C3 | C2 | C1 | H16 | 150.0° | 30.0° |
| C3 | C2 | C1 | H17 | 30.0° | 150.0° |
| C2 | C3 | C4 | H18 | 179.9° | 180.0° |
| C19 | C9 | C10 | C14 | 179.5° | 179.2° |
| C19 | C9 | C10 | C11 | 179.5° | 180.0° |
| C19 | C9 | C14 | C13 | 179.5° | 179.7° |
| C9 | C19 | H1 | H2 | 118.7° | 120.0° |
| C19 | C9 | C14 | H6 | 0.5° | 0.2° |
| C19 | C9 | C10 | H8 | 0.5° | 0.8° |
| C9 | C19 | C18 | H23 | 75.1° | 60.0° |
| C9 | C19 | C18 | H24 | 44.2° | 60.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.2° |
| C9 | C10 | C11 | C12 | 0.1° | 0.5° |
| C10 | C9 | C14 | C13 | 0.0° | 0.5° |
| C10 | C9 | C19 | H1 | 18.1° | 150.0° |
| C10 | C9 | C19 | H2 | 137.2° | 30.0° |
| C10 | C9 | C14 | H6 | 179.9° | 179.4° |
| C9 | C10 | C11 | H7 | 179.9° | 179.4° |
| C11 | C10 | C9 | C14 | 0.0° | 0.8° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C10 | C11 | C12 | S2 | 179.8° | 179.8° |
| C16 | C17 | C2 | H3 | 180.0° | 179.7° |
| C16 | C17 | C2 | C1 | 179.8° | 179.7° |
| C9 | C14 | C13 | H6 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C9 | C19 | H1 | 161.4° | 29.2° |
| C14 | C9 | C19 | H2 | 42.3° | 149.2° |
| C9 | C14 | C13 | H5 | 179.9° | 180.0° |
| C14 | C9 | C10 | H8 | 180.0° | 180.0° |
| C2 | C17 | C16 | H4 | 180.0° | 179.7° |
| C17 | C2 | C1 | H15 | 90.0° | 90.0° |
| C17 | C2 | C1 | H16 | 30.0° | 150.0° |
| C17 | C2 | C1 | H17 | 150.0° | 30.0° |
| C17 | C2 | C3 | H19 | 179.8° | 179.8° |
| C1 | C2 | C17 | H3 | 0.2° | 0.0° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C1 | C2 | C3 | H19 | 0.2° | 0.3° |
| C11 | C12 | C13 | C14 | 0.2° | 0.4° |
| C11 | C12 | C13 | S2 | 179.9° | 179.7° |
| C11 | C12 | S2 | O4 | 19.9° | 156.2° |
| C11 | C12 | S2 | O3 | 107.5° | 23.2° |
| C11 | C12 | S2 | N3 | 135.4° | 90.3° |
| C11 | C12 | C13 | H5 | 179.8° | 179.7° |
| C12 | C11 | C10 | H8 | 179.9° | 179.7° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | S2 | 179.8° | 180.0° |
| C13 | C12 | S2 | O4 | 160.2° | 23.5° |
| C13 | C12 | S2 | O3 | 72.5° | 156.5° |
| C13 | C12 | S2 | N3 | 44.6° | 90.0° |
| C12 | C13 | C14 | H6 | 179.9° | 180.0° |
| C13 | C12 | C11 | H7 | 179.8° | 180.0° |
| C12 | S2 | O4 | O3 | 121.1° | 123.0° |
| C12 | S2 | O4 | N3 | 116.8° | 114.1° |
| C12 | S2 | O3 | N3 | 117.8° | 114.1° |
| S2 | C12 | C13 | H5 | 0.2° | 0.1° |
| S2 | C12 | C11 | H7 | 0.1° | 0.4° |
| C12 | S2 | N3 | H25 | 180.0° | 150.0° |
| C12 | S2 | N3 | H26 | 60.0° | 29.9° |
| O4 | S2 | O3 | N3 | 121.7° | 122.9° |
| O4 | S2 | N3 | H25 | 64.9° | 96.5° |
| O4 | S2 | N3 | H26 | 55.1° | 83.6° |
| O3 | S2 | N3 | H25 | 63.1° | 36.4° |
| O3 | S2 | N3 | H26 | 176.8° | 143.5° |
| S2 | N3 | H25 | H26 | 120.0° | 179.9° |
| H1 | C19 | C18 | H23 | 164.5° | 180.0° |
| H1 | C19 | C18 | H24 | 76.3° | 60.0° |
| H2 | C19 | C18 | H23 | 45.3° | 60.0° |
| H2 | C19 | C18 | H24 | 164.6° | 180.0° |
| H3 | C17 | C16 | H4 | 0.0° | 0.0° |
| H5 | C13 | C14 | H6 | 0.1° | 0.1° |
| H7 | C11 | C10 | H8 | 0.1° | 0.2° |
| H11 | C8 | C7 | H13 | 47.5° | 179.0° |
| H11 | C8 | C7 | H14 | 71.1° | 61.1° |
| H12 | C8 | C7 | H13 | 166.4° | 60.3° |
| H12 | C8 | C7 | H14 | 47.9° | 59.6° |
| H15 | C1 | H16 | H17 | 120.0° | 120.1° |
| H18 | C4 | C3 | H19 | 0.1° | 0.3° |
