I2W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C10 | doub | 1.21Å | 1.27Å | |
| S | C11 | sing | 1.81Å | 1.77Å | |
| S | C12 | sing | 1.76Å | 1.72Å | |
| C10 | N1 | sing | 1.35Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | N | sing | 1.47Å | 1.41Å | |
| C7 | N1 | sing | 1.47Å | 1.37Å | |
| N1 | C8 | sing | 1.47Å | 1.49Å | |
| N4 | C12 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | C13 | doub | 1.31Å | 1.40Å | Aromatic |
| C12 | N2 | doub | 1.31Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.40Å | 1.44Å | |
| N | C9 | sing | 1.47Å | 1.53Å | |
| C13 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.58Å | |
| C4 | C5 | sing | 1.39Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.27Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.72Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C10 | N1 | 128.7° | 120.0° |
| O | C10 | C11 | 116.1° | 120.0° |
| C11 | S | C12 | 93.9° | 103.0° |
| S | C11 | C10 | 101.5° | 109.5° |
| S | C11 | H10 | 111.4° | 109.5° |
| S | C11 | H11 | 111.4° | 109.5° |
| S | C12 | N4 | 123.0° | 125.6° |
| S | C12 | N2 | 128.7° | 125.6° |
| N1 | C10 | C11 | 115.2° | 120.0° |
| C10 | N1 | C7 | 109.9° | 120.9° |
| C10 | N1 | C8 | 123.7° | 120.9° |
| C10 | C11 | H10 | 111.5° | 109.5° |
| C10 | C11 | H11 | 111.5° | 109.4° |
| C7 | C6 | N | 109.9° | 109.3° |
| C6 | C7 | N1 | 113.2° | 108.5° |
| C7 | C6 | H3 | 109.4° | 109.5° |
| C7 | C6 | H4 | 109.4° | 109.5° |
| C6 | C7 | H5 | 108.5° | 109.7° |
| C6 | C7 | H6 | 108.5° | 109.7° |
| C6 | N | C4 | 114.6° | 111.0° |
| C6 | N | C9 | 109.3° | 111.3° |
| N | C6 | H3 | 109.4° | 109.5° |
| N | C6 | H4 | 109.4° | 109.5° |
| C7 | N1 | C8 | 101.7° | 118.3° |
| N1 | C7 | H5 | 108.5° | 109.6° |
| N1 | C7 | H6 | 108.5° | 109.6° |
| N1 | C8 | C9 | 113.0° | 108.5° |
| N1 | C8 | H7 | 108.6° | 109.6° |
| N1 | C8 | H8 | 108.6° | 109.7° |
| C12 | N4 | C13 | 105.9° | 109.8° |
| N4 | C12 | N2 | 108.3° | 108.8° |
| N4 | C13 | N3 | 108.9° | 108.2° |
| N4 | C13 | H9 | 125.5° | 125.9° |
| C12 | N2 | N3 | 109.1° | 106.8° |
| C4 | C3 | C2 | 118.2° | 120.0° |
| C3 | C4 | N | 130.4° | 120.1° |
| C3 | C4 | C5 | 119.8° | 119.8° |
| C4 | C3 | H14 | 120.9° | 120.0° |
| C3 | C2 | C1 | 120.5° | 120.1° |
| C2 | C3 | H14 | 120.9° | 120.0° |
| C3 | C2 | H15 | 119.8° | 120.0° |
| C4 | N | C9 | 124.2° | 111.0° |
| N | C4 | C5 | 107.7° | 120.1° |
| N | C9 | C8 | 113.9° | 109.3° |
| N | C9 | H12 | 108.3° | 109.5° |
| N | C9 | H13 | 108.4° | 109.5° |
| C13 | N3 | N2 | 107.9° | 106.5° |
| C13 | N3 | H1 | 126.1° | 126.8° |
| N3 | C13 | H9 | 125.6° | 125.8° |
| C9 | C8 | H7 | 108.6° | 109.6° |
| C9 | C8 | H8 | 108.6° | 109.6° |
| C8 | C9 | H12 | 108.4° | 109.5° |
| C8 | C9 | H13 | 108.4° | 109.5° |
| C4 | C5 | C | 121.2° | 119.9° |
| C4 | C5 | H2 | 119.4° | 120.1° |
| N2 | N3 | H1 | 126.1° | 126.8° |
| C2 | C1 | C | 113.8° | 120.1° |
| C1 | C2 | H15 | 119.8° | 120.0° |
| C2 | C1 | H16 | 123.1° | 119.9° |
| C5 | C | C1 | 125.4° | 120.0° |
| C5 | C | CL | 105.4° | 120.0° |
| C | C5 | H2 | 119.4° | 120.0° |
| C1 | C | CL | 129.2° | 120.0° |
| C | C1 | H16 | 123.1° | 119.9° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.8° |
| H7 | C8 | H8 | 109.5° | 109.8° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C10 | C11 | S | 8.1° | 0.1° |
| O | C10 | N1 | C11 | 178.9° | 179.9° |
| O | C10 | N1 | C7 | 50.0° | 179.7° |
| O | C10 | N1 | C8 | 170.1° | 0.1° |
| O | C10 | C11 | H10 | 126.8° | 120.0° |
| O | C10 | C11 | H11 | 110.6° | 120.0° |
| S | C11 | C10 | N1 | 172.9° | 180.0° |
| S | C11 | C10 | H10 | 118.7° | 120.1° |
| S | C11 | C10 | H11 | 118.7° | 120.0° |
| C11 | S | C12 | N4 | 167.1° | 0.5° |
| C11 | S | C12 | N2 | 11.4° | 180.0° |
| S | C11 | H10 | H11 | 123.7° | 120.0° |
| C12 | S | C11 | C10 | 168.9° | 179.9° |
| S | C12 | N4 | N2 | 178.8° | 179.6° |
| S | C12 | N4 | C13 | 179.4° | 179.8° |
| S | C12 | N2 | N3 | 179.0° | 180.0° |
| C12 | S | C11 | H10 | 72.4° | 60.0° |
| C12 | S | C11 | H11 | 50.2° | 60.0° |
| C10 | N1 | C7 | C6 | 152.2° | 129.0° |
| C10 | N1 | C7 | C8 | 132.7° | 179.8° |
| C10 | N1 | C8 | C9 | 144.9° | 129.1° |
| C10 | N1 | C7 | H5 | 31.7° | 9.3° |
| C10 | N1 | C7 | H6 | 87.2° | 111.2° |
| C10 | N1 | C8 | H7 | 94.5° | 111.2° |
| C10 | N1 | C8 | H8 | 24.4° | 9.3° |
| N1 | C10 | C11 | H10 | 54.2° | 59.9° |
| N1 | C10 | C11 | H11 | 68.5° | 60.1° |
| C11 | C10 | N1 | C7 | 128.9° | 0.2° |
| C11 | C10 | N1 | C8 | 8.9° | 180.0° |
| C10 | C11 | H10 | H11 | 123.8° | 120.0° |
| C7 | C6 | N | H3 | 120.1° | 120.0° |
| C7 | C6 | N | H4 | 120.1° | 119.9° |
| C6 | C7 | N1 | H5 | 120.6° | 119.7° |
| C6 | C7 | N1 | H6 | 120.6° | 119.7° |
| C6 | C7 | N1 | C8 | 75.1° | 51.2° |
| C7 | C6 | N | C4 | 147.3° | 172.7° |
| C7 | C6 | N | C9 | 2.7° | 63.1° |
| C7 | C6 | H3 | H4 | 119.8° | 120.1° |
| C6 | C7 | H5 | H6 | 118.3° | 120.6° |
| N | C6 | C7 | N1 | 66.1° | 53.8° |
| C6 | N | C4 | C3 | 11.7° | 0.3° |
| C6 | N | C4 | C9 | 138.6° | 124.3° |
| C6 | N | C9 | C8 | 48.5° | 63.1° |
| C6 | N | C4 | C5 | 174.9° | 180.0° |
| N | C6 | H3 | H4 | 119.8° | 120.1° |
| N | C6 | C7 | H5 | 173.4° | 173.5° |
| N | C6 | C7 | H6 | 54.5° | 65.8° |
| C6 | N | C9 | H12 | 72.2° | 176.9° |
| C6 | N | C9 | H13 | 169.2° | 56.9° |
| C7 | N1 | C8 | C9 | 21.2° | 51.2° |
| N1 | C7 | C6 | H3 | 173.9° | 66.1° |
| N1 | C7 | C6 | H4 | 54.0° | 173.8° |
| N1 | C7 | H5 | H6 | 118.3° | 120.4° |
| C7 | N1 | C8 | H7 | 141.7° | 68.5° |
| C7 | N1 | C8 | H8 | 99.4° | 170.9° |
| N1 | C8 | C9 | N | 37.8° | 53.8° |
| N1 | C8 | C9 | H7 | 120.5° | 119.7° |
| N1 | C8 | C9 | H8 | 120.5° | 119.7° |
| C8 | N1 | C7 | H5 | 164.3° | 170.9° |
| C8 | N1 | C7 | H6 | 45.5° | 68.5° |
| N1 | C8 | H7 | H8 | 118.4° | 120.5° |
| N1 | C8 | C9 | H12 | 82.8° | 173.8° |
| N1 | C8 | C9 | H13 | 158.5° | 66.2° |
| C12 | N4 | C13 | N3 | 0.7° | 0.0° |
| N4 | C12 | N2 | N3 | 0.4° | 0.4° |
| C12 | N4 | C13 | H9 | 179.3° | 180.0° |
| C13 | N4 | C12 | N2 | 0.6° | 0.3° |
| N4 | C13 | N3 | H9 | 180.0° | 180.0° |
| N4 | C13 | N3 | N2 | 0.4° | 0.2° |
| N4 | C13 | N3 | H1 | 179.6° | 180.0° |
| C12 | N2 | N3 | C13 | 0.1° | 0.4° |
| C12 | N2 | N3 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C3 | C4 | N | C5 | 163.1° | 179.7° |
| C3 | C4 | N | C9 | 126.9° | 124.6° |
| C4 | C3 | C2 | C1 | 4.1° | 0.6° |
| C3 | C4 | C5 | C | 10.6° | 0.3° |
| C3 | C4 | C5 | H2 | 169.4° | 179.7° |
| C4 | C3 | C2 | H15 | 175.9° | 180.0° |
| C2 | C3 | C4 | N | 149.5° | 179.8° |
| C2 | C3 | C4 | C5 | 11.9° | 0.0° |
| C3 | C2 | C1 | H15 | 180.0° | 179.4° |
| C3 | C2 | C1 | C | 4.7° | 0.9° |
| C3 | C2 | C1 | H16 | 175.3° | 180.0° |
| C4 | N | C9 | C8 | 171.0° | 172.7° |
| N | C4 | C5 | C | 154.6° | 180.0° |
| N | C4 | C5 | H2 | 25.3° | 0.0° |
| C4 | N | C6 | H3 | 27.3° | 67.3° |
| C4 | N | C6 | H4 | 92.6° | 52.8° |
| C4 | N | C9 | H12 | 68.3° | 52.8° |
| C4 | N | C9 | H13 | 50.4° | 67.2° |
| N | C4 | C3 | H14 | 30.5° | 0.3° |
| N | C9 | C8 | H12 | 120.6° | 119.9° |
| N | C9 | C8 | H13 | 120.7° | 120.0° |
| C9 | N | C4 | C5 | 36.2° | 55.7° |
| C9 | N | C6 | H3 | 117.3° | 56.8° |
| C9 | N | C6 | H4 | 122.8° | 176.9° |
| N | C9 | C8 | H7 | 82.7° | 65.9° |
| N | C9 | C8 | H8 | 158.3° | 173.6° |
| N | C9 | H12 | H13 | 118.0° | 120.0° |
| C13 | N3 | N2 | H1 | 180.0° | 179.7° |
| C9 | C8 | H7 | H8 | 118.4° | 120.5° |
| C8 | C9 | H12 | H13 | 118.0° | 120.1° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 0.8° | 0.0° |
| C4 | C5 | C | CL | 178.2° | 180.0° |
| C5 | C4 | C3 | H14 | 168.1° | 180.0° |
| N2 | N3 | C13 | H9 | 179.5° | 179.8° |
| C2 | C1 | C | C5 | 6.7° | 0.6° |
| C2 | C1 | C | H16 | 180.0° | 179.1° |
| C2 | C1 | C | CL | 169.9° | 179.4° |
| C1 | C2 | C3 | H14 | 175.9° | 179.4° |
| C5 | C | C1 | CL | 176.7° | 180.0° |
| C5 | C | C1 | H16 | 173.3° | 179.7° |
| C1 | C | C5 | H2 | 179.2° | 180.0° |
| C | C1 | C2 | H15 | 175.3° | 179.7° |
| CL | C | C5 | H2 | 1.9° | 0.0° |
| CL | C | C1 | H16 | 10.1° | 0.3° |
| H1 | N3 | C13 | H9 | 0.4° | 0.0° |
| H3 | C6 | C7 | H5 | 53.3° | 53.6° |
| H3 | C6 | C7 | H6 | 65.6° | 174.2° |
| H4 | C6 | C7 | H5 | 66.5° | 66.5° |
| H4 | C6 | C7 | H6 | 174.6° | 54.1° |
| H7 | C8 | C9 | H12 | 156.6° | 54.1° |
| H7 | C8 | C9 | H13 | 37.9° | 174.1° |
| H8 | C8 | C9 | H12 | 37.7° | 66.5° |
| H8 | C8 | C9 | H13 | 81.0° | 53.6° |
| H14 | C3 | C2 | H15 | 4.1° | 0.0° |
| H15 | C2 | C1 | H16 | 4.7° | 0.6° |
