UII
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.75Å | |
| N | S | sing | 1.66Å | 1.67Å | |
| C1 | N | sing | 1.46Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.40Å | 1.37Å | |
| C7 | N1 | sing | 1.47Å | 1.44Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| O | C8 | sing | 1.34Å | 1.33Å | |
| O1 | C8 | doub | 1.21Å | 1.28Å | |
| C6 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N | sing | 1.47Å | 1.51Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| S1 | C14 | sing | 1.76Å | 1.76Å | |
| O2 | S1 | doub | 1.42Å | 1.45Å | |
| N2 | S1 | sing | 1.66Å | 1.58Å | |
| O3 | S1 | doub | 1.42Å | 1.45Å | |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| O4 | S | doub | 1.42Å | 1.45Å | |
| S | O5 | doub | 1.42Å | 1.43Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| O | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | N | 109.5° | 104.5° |
| C | S | O4 | 106.3° | 110.5° |
| C | S | O5 | 110.0° | 110.5° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H | 109.4° | 109.5° |
| S | N | C1 | 117.9° | 120.0° |
| S | N | C10 | 128.2° | 120.0° |
| N | S | O4 | 106.7° | 104.3° |
| N | S | O5 | 105.9° | 104.3° |
| N | C1 | C2 | 111.6° | 109.5° |
| C1 | N | C10 | 112.3° | 120.0° |
| N | C1 | H3 | 108.9° | 109.4° |
| N | C1 | H4 | 108.9° | 109.4° |
| C1 | C2 | C3 | 121.7° | 120.0° |
| C1 | C2 | C9 | 120.0° | 119.9° |
| C2 | C1 | H3 | 108.9° | 109.4° |
| C2 | C1 | H4 | 108.9° | 109.5° |
| C2 | C3 | C4 | 121.0° | 120.2° |
| C3 | C2 | C9 | 118.1° | 120.1° |
| C2 | C3 | H5 | 119.5° | 119.9° |
| C3 | C4 | C5 | 120.6° | 120.1° |
| C4 | C3 | H5 | 119.5° | 119.9° |
| C3 | C4 | H6 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.1° | 119.9° |
| C5 | C4 | H6 | 119.7° | 120.0° |
| C4 | C5 | H7 | 120.4° | 120.0° |
| C5 | C6 | N1 | 122.1° | 120.1° |
| C5 | C6 | C9 | 119.9° | 119.9° |
| C6 | C5 | H7 | 120.5° | 120.1° |
| C6 | N1 | C7 | 120.8° | 120.0° |
| N1 | C6 | C9 | 117.8° | 120.0° |
| C6 | N1 | H8 | 106.6° | 120.1° |
| N1 | C7 | C8 | 108.0° | 109.5° |
| N1 | C7 | H10 | 109.8° | 109.4° |
| N1 | C7 | H9 | 109.8° | 109.5° |
| C7 | N1 | H8 | 106.6° | 119.9° |
| C7 | C8 | O | 109.2° | 120.0° |
| C7 | C8 | O1 | 126.3° | 120.0° |
| C8 | C7 | H10 | 109.9° | 109.5° |
| C8 | C7 | H9 | 109.8° | 109.4° |
| O | C8 | O1 | 124.6° | 120.0° |
| C8 | O | H11 | 109.5° | 117.0° |
| C6 | C9 | C2 | 120.9° | 119.9° |
| C6 | C9 | H12 | 119.6° | 120.0° |
| C2 | C9 | H12 | 119.5° | 120.1° |
| N | C10 | C11 | 114.5° | 109.5° |
| N | C10 | H13 | 108.2° | 109.5° |
| N | C10 | H14 | 108.2° | 109.5° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C10 | C11 | C16 | 121.7° | 120.0° |
| C11 | C10 | H13 | 108.2° | 109.4° |
| C11 | C10 | H14 | 108.2° | 109.5° |
| C11 | C12 | C13 | 121.1° | 120.0° |
| C12 | C11 | C16 | 118.2° | 120.0° |
| C11 | C12 | H15 | 119.4° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H16 | 120.2° | 120.0° |
| C13 | C12 | H15 | 119.5° | 120.0° |
| C13 | C14 | S1 | 119.1° | 120.0° |
| C13 | C14 | C15 | 119.3° | 120.0° |
| C14 | C13 | H16 | 120.2° | 120.0° |
| C14 | S1 | O2 | 104.9° | 106.4° |
| C14 | S1 | N2 | 107.2° | 107.2° |
| C14 | S1 | O3 | 105.9° | 106.4° |
| S1 | C14 | C15 | 121.3° | 120.0° |
| O2 | S1 | N2 | 110.9° | 106.4° |
| O2 | S1 | O3 | 117.4° | 123.2° |
| N2 | S1 | O3 | 109.8° | 106.4° |
| S1 | N2 | H17 | 109.5° | 120.0° |
| S1 | N2 | H18 | 109.5° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H19 | 120.1° | 120.0° |
| C15 | C16 | C11 | 120.8° | 120.0° |
| C15 | C16 | H20 | 119.6° | 120.0° |
| C16 | C15 | H19 | 120.1° | 120.0° |
| C11 | C16 | H20 | 119.6° | 120.0° |
| O4 | S | O5 | 118.3° | 121.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H17 | N2 | H18 | 109.5° | 120.0° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | N | O4 | 114.6° | 116.1° |
| C | S | N | O5 | 118.5° | 116.0° |
| C | S | N | C1 | 33.4° | 94.0° |
| C | S | N | C10 | 162.5° | 86.0° |
| C | S | O4 | O5 | 124.2° | 131.4° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H | 120.0° | 120.1° |
| S | C | H1 | H | 119.9° | 120.0° |
| S | N | C1 | C10 | 166.6° | 180.0° |
| S | N | C1 | C2 | 133.8° | 95.0° |
| S | N | C10 | C11 | 103.3° | 95.0° |
| N | S | O4 | O5 | 119.1° | 116.8° |
| S | N | C1 | H3 | 105.9° | 25.0° |
| S | N | C1 | H4 | 13.5° | 145.0° |
| S | N | C10 | H13 | 136.0° | 145.0° |
| S | N | C10 | H14 | 17.5° | 25.0° |
| N | S | C | H2 | 180.0° | 51.6° |
| N | S | C | H1 | 60.0° | 68.4° |
| N | S | C | H | 60.0° | 171.6° |
| N | C1 | C2 | H3 | 120.3° | 120.0° |
| N | C1 | C2 | H4 | 120.3° | 120.0° |
| N | C1 | C2 | C3 | 89.7° | 90.0° |
| N | C1 | C2 | C9 | 95.4° | 90.1° |
| C1 | N | C10 | C11 | 61.5° | 85.0° |
| C1 | N | S | O4 | 81.2° | 22.1° |
| C1 | N | S | O5 | 151.9° | 150.0° |
| N | C1 | H3 | H4 | 119.0° | 119.9° |
| C1 | N | C10 | H13 | 59.2° | 35.0° |
| C1 | N | C10 | H14 | 177.7° | 155.0° |
| C1 | C2 | C3 | C9 | 175.0° | 180.0° |
| C1 | C2 | C3 | C4 | 169.9° | 180.0° |
| C1 | C2 | C9 | C6 | 172.8° | 180.0° |
| C2 | C1 | N | C10 | 59.6° | 85.0° |
| C2 | C1 | H3 | H4 | 119.0° | 120.1° |
| C1 | C2 | C3 | H5 | 10.2° | 0.3° |
| C1 | C2 | C9 | H12 | 7.3° | 0.2° |
| C2 | C3 | C4 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.6° | 0.2° |
| C3 | C2 | C9 | C6 | 2.4° | 0.0° |
| C3 | C2 | C1 | H3 | 30.6° | 30.0° |
| C3 | C2 | C1 | H4 | 150.0° | 150.0° |
| C2 | C3 | C4 | H6 | 178.4° | 179.8° |
| C3 | C2 | C9 | H12 | 177.6° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 4.8° | 0.4° |
| C4 | C3 | C2 | C9 | 5.2° | 0.0° |
| C3 | C4 | C5 | H7 | 175.2° | 180.0° |
| C4 | C5 | C6 | H7 | 180.0° | 179.5° |
| C4 | C5 | C6 | N1 | 167.1° | 179.8° |
| C4 | C5 | C6 | C9 | 7.5° | 0.4° |
| C5 | C4 | C3 | H5 | 178.3° | 179.9° |
| C5 | C6 | N1 | C9 | 174.7° | 179.8° |
| C5 | C6 | N1 | C7 | 159.8° | 0.2° |
| C5 | C6 | C9 | C2 | 4.0° | 0.2° |
| C6 | C5 | C4 | H6 | 175.2° | 179.5° |
| C5 | C6 | C9 | H12 | 176.0° | 180.0° |
| C5 | C6 | N1 | H8 | 78.6° | 179.8° |
| C6 | N1 | C7 | H8 | 121.6° | 180.0° |
| C6 | N1 | C7 | C8 | 63.4° | 180.0° |
| N1 | C6 | C9 | C2 | 170.9° | 180.0° |
| C6 | N1 | C7 | H10 | 56.4° | 60.0° |
| C6 | N1 | C7 | H9 | 176.8° | 60.0° |
| N1 | C6 | C9 | H12 | 9.1° | 0.2° |
| N1 | C6 | C5 | H7 | 12.9° | 0.2° |
| N1 | C7 | C8 | H10 | 119.8° | 120.0° |
| N1 | C7 | C8 | H9 | 119.8° | 120.0° |
| N1 | C7 | C8 | O | 136.6° | 180.0° |
| N1 | C7 | C8 | O1 | 43.6° | 0.1° |
| C7 | N1 | C6 | C9 | 25.5° | 180.0° |
| N1 | C7 | H10 | H9 | 120.7° | 120.0° |
| C7 | C8 | O | O1 | 179.8° | 179.9° |
| C8 | C7 | H10 | H9 | 120.7° | 120.0° |
| C8 | C7 | N1 | H8 | 175.0° | 0.0° |
| C7 | C8 | O | H11 | 179.8° | 180.0° |
| O | C8 | C7 | H10 | 16.9° | 60.0° |
| O | C8 | C7 | H9 | 103.6° | 60.0° |
| O1 | C8 | C7 | H10 | 163.3° | 119.9° |
| O1 | C8 | C7 | H9 | 76.2° | 120.1° |
| O1 | C8 | O | H11 | 0.0° | 0.1° |
| C6 | C9 | C2 | H12 | 180.0° | 179.8° |
| C9 | C6 | C5 | H7 | 172.5° | 180.0° |
| C9 | C6 | N1 | H8 | 96.1° | 0.0° |
| C9 | C2 | C1 | H3 | 144.3° | 150.0° |
| C9 | C2 | C1 | H4 | 25.0° | 30.0° |
| C9 | C2 | C3 | H5 | 174.8° | 179.7° |
| N | C10 | C11 | H13 | 120.7° | 120.0° |
| N | C10 | C11 | H14 | 120.8° | 120.0° |
| N | C10 | C11 | C12 | 6.4° | 90.0° |
| N | C10 | C11 | C16 | 177.4° | 89.7° |
| C10 | N | S | O4 | 82.9° | 157.9° |
| C10 | N | S | O5 | 44.0° | 30.0° |
| C10 | N | C1 | H3 | 60.7° | 155.0° |
| C10 | N | C1 | H4 | 179.9° | 35.0° |
| N | C10 | H13 | H14 | 117.7° | 120.0° |
| C10 | C11 | C12 | C16 | 171.4° | 179.7° |
| C10 | C11 | C12 | C13 | 163.0° | 180.0° |
| C10 | C11 | C16 | C15 | 162.6° | 180.0° |
| C11 | C10 | H13 | H14 | 117.7° | 120.0° |
| C10 | C11 | C16 | H20 | 17.4° | 0.0° |
| C10 | C11 | C12 | H15 | 16.9° | 0.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C16 | C15 | 8.6° | 0.3° |
| C12 | C11 | C10 | H13 | 127.1° | 150.0° |
| C12 | C11 | C10 | H14 | 114.4° | 30.0° |
| C11 | C12 | C13 | H16 | 179.7° | 179.7° |
| C12 | C11 | C16 | H20 | 171.4° | 179.7° |
| C12 | C13 | C14 | H16 | 180.0° | 179.7° |
| C12 | C13 | C14 | S1 | 176.6° | 179.7° |
| C12 | C13 | C14 | C15 | 8.9° | 0.3° |
| C13 | C12 | C11 | C16 | 8.3° | 0.3° |
| C13 | C14 | S1 | C15 | 174.3° | 180.0° |
| C13 | C14 | S1 | O2 | 163.8° | 23.5° |
| C13 | C14 | S1 | N2 | 45.8° | 90.0° |
| C13 | C14 | S1 | O3 | 71.4° | 156.5° |
| C13 | C14 | C15 | C16 | 8.7° | 0.3° |
| C13 | C14 | C15 | H19 | 171.3° | 179.7° |
| C14 | C13 | C12 | H15 | 179.6° | 180.0° |
| C14 | S1 | O2 | N2 | 115.5° | 114.1° |
| C14 | S1 | O2 | O3 | 117.3° | 123.0° |
| C14 | S1 | N2 | O3 | 114.7° | 113.6° |
| S1 | C14 | C15 | C16 | 177.0° | 179.7° |
| S1 | C14 | C13 | H16 | 3.3° | 0.0° |
| C14 | S1 | N2 | H17 | 180.0° | 0.1° |
| C14 | S1 | N2 | H18 | 60.0° | 180.0° |
| S1 | C14 | C15 | H19 | 3.0° | 0.3° |
| O2 | S1 | N2 | O3 | 131.3° | 132.9° |
| O2 | S1 | C14 | C15 | 21.9° | 156.5° |
| O2 | S1 | N2 | H17 | 66.0° | 113.6° |
| O2 | S1 | N2 | H18 | 54.1° | 66.5° |
| N2 | S1 | C14 | C15 | 139.8° | 90.0° |
| S1 | N2 | H17 | H18 | 120.0° | 179.9° |
| O3 | S1 | C14 | C15 | 102.9° | 23.5° |
| O3 | S1 | N2 | H17 | 65.4° | 113.5° |
| O3 | S1 | N2 | H18 | 174.6° | 66.4° |
| C14 | C15 | C16 | H19 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.1° | 0.0° |
| C15 | C14 | C13 | H16 | 171.1° | 180.0° |
| C14 | C15 | C16 | H20 | 179.9° | 180.0° |
| C15 | C16 | C11 | H20 | 180.0° | 180.0° |
| C16 | C11 | C10 | H13 | 61.9° | 30.3° |
| C16 | C11 | C10 | H14 | 56.6° | 150.2° |
| C11 | C16 | C15 | H19 | 179.9° | 180.0° |
| C16 | C11 | C12 | H15 | 171.7° | 179.7° |
| O4 | S | C | H2 | 65.1° | 163.3° |
| O4 | S | C | H1 | 174.8° | 43.3° |
| O4 | S | C | H | 54.9° | 76.7° |
| O5 | S | C | H2 | 64.1° | 60.0° |
| O5 | S | C | H1 | 56.0° | 180.0° |
| O5 | S | C | H | 175.9° | 60.0° |
| H5 | C3 | C4 | H6 | 1.6° | 0.0° |
| H6 | C4 | C5 | H7 | 4.8° | 0.0° |
| H10 | C7 | N1 | H8 | 65.2° | 120.0° |
| H9 | C7 | N1 | H8 | 55.2° | 120.0° |
| H16 | C13 | C12 | H15 | 0.3° | 0.3° |
| H2 | C | H1 | H | 120.0° | 119.9° |
| H20 | C16 | C15 | H19 | 0.1° | 0.0° |
