I00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O44 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C40 | C39 | sing | 1.53Å | 1.52Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| O38 | C39 | sing | 1.43Å | 1.43Å | |
| O38 | C43 | sing | 1.43Å | 1.43Å | |
| N32 | C41 | sing | 1.46Å | 1.45Å | |
| N32 | C31 | sing | 1.35Å | 1.38Å | |
| C42 | C41 | sing | 1.53Å | 1.52Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C33 | S34 | sing | 1.71Å | 1.71Å | Aromatic |
| C33 | C30 | doub | 1.36Å | 1.37Å | Aromatic |
| C31 | C30 | sing | 1.47Å | 1.44Å | |
| C31 | O37 | doub | 1.22Å | 1.22Å | |
| S34 | C35 | sing | 1.76Å | 1.71Å | Aromatic |
| C30 | C36 | sing | 1.44Å | 1.43Å | Aromatic |
| C36 | C35 | doub | 1.33Å | 1.38Å | Aromatic |
| C35 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| N32 | H6 | sing | 0.97Å | 1.00Å | |
| C33 | H7 | sing | 1.08Å | 1.08Å | |
| C36 | H8 | sing | 1.08Å | 1.08Å | |
| C39 | H9 | sing | 1.09Å | 1.10Å | |
| C39 | H10 | sing | 1.09Å | 1.10Å | |
| C40 | H11 | sing | 1.09Å | 1.10Å | |
| C40 | H12 | sing | 1.09Å | 1.10Å | |
| C41 | H13 | sing | 1.09Å | 1.10Å | |
| C42 | H14 | sing | 1.09Å | 1.10Å | |
| C42 | H15 | sing | 1.09Å | 1.10Å | |
| C43 | H16 | sing | 1.09Å | 1.10Å | |
| C43 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O44 | C12 | C11 | 121.8° | 120.0° |
| O44 | C12 | H5 | 119.1° | 120.0° |
| C12 | C11 | C10 | 115.6° | 109.5° |
| C12 | C11 | H3 | 107.9° | 109.5° |
| C12 | C11 | H4 | 107.9° | 109.5° |
| C11 | C12 | H5 | 119.1° | 120.0° |
| C39 | C40 | C41 | 110.1° | 109.2° |
| C40 | C39 | O38 | 109.9° | 109.4° |
| C40 | C39 | H9 | 109.3° | 109.5° |
| C40 | C39 | H10 | 109.4° | 109.5° |
| C39 | C40 | H11 | 109.3° | 109.5° |
| C39 | C40 | H12 | 109.3° | 109.5° |
| C40 | C41 | N32 | 112.0° | 109.6° |
| C40 | C41 | C42 | 109.3° | 109.0° |
| C41 | C40 | H11 | 109.3° | 109.6° |
| C41 | C40 | H12 | 109.3° | 109.5° |
| C40 | C41 | H13 | 107.3° | 109.6° |
| C39 | O38 | C43 | 109.3° | 114.1° |
| O38 | C39 | H9 | 109.4° | 109.4° |
| O38 | C39 | H10 | 109.4° | 109.5° |
| O38 | C43 | C42 | 111.6° | 109.4° |
| O38 | C43 | H16 | 108.9° | 109.5° |
| O38 | C43 | H17 | 108.9° | 109.5° |
| C41 | N32 | C31 | 121.4° | 120.0° |
| N32 | C41 | C42 | 112.8° | 109.5° |
| C41 | N32 | H6 | 119.3° | 120.0° |
| N32 | C41 | H13 | 108.0° | 109.5° |
| N32 | C31 | C30 | 115.0° | 120.0° |
| N32 | C31 | O37 | 125.4° | 120.0° |
| C31 | N32 | H6 | 119.3° | 120.0° |
| C41 | C42 | C43 | 111.8° | 109.2° |
| C42 | C41 | H13 | 107.2° | 109.6° |
| C41 | C42 | H14 | 108.9° | 109.5° |
| C41 | C42 | H15 | 108.9° | 109.5° |
| C43 | C42 | H14 | 108.9° | 109.6° |
| C43 | C42 | H15 | 108.9° | 109.5° |
| C42 | C43 | H16 | 108.9° | 109.5° |
| C42 | C43 | H17 | 108.9° | 109.4° |
| C11 | C10 | C35 | 117.2° | 109.5° |
| C11 | C10 | H1 | 107.5° | 109.5° |
| C11 | C10 | H2 | 107.5° | 109.5° |
| C10 | C11 | H3 | 107.9° | 109.5° |
| C10 | C11 | H4 | 107.9° | 109.5° |
| S34 | C33 | C30 | 112.1° | 110.8° |
| C33 | S34 | C35 | 93.1° | 92.4° |
| S34 | C33 | H7 | 123.9° | 124.6° |
| C33 | C30 | C31 | 121.0° | 123.4° |
| C33 | C30 | C36 | 110.9° | 113.1° |
| C30 | C33 | H7 | 124.0° | 124.6° |
| C30 | C31 | O37 | 119.5° | 120.0° |
| C31 | C30 | C36 | 128.1° | 123.5° |
| S34 | C35 | C36 | 109.7° | 110.6° |
| S34 | C35 | C10 | 118.6° | 124.7° |
| C30 | C36 | C35 | 114.3° | 113.1° |
| C30 | C36 | H8 | 122.8° | 123.5° |
| C36 | C35 | C10 | 131.7° | 124.7° |
| C35 | C36 | H8 | 122.9° | 123.4° |
| C35 | C10 | H1 | 107.5° | 109.5° |
| C35 | C10 | H2 | 107.5° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H9 | C39 | H10 | 109.5° | 109.5° |
| H11 | C40 | H12 | 109.5° | 109.6° |
| H14 | C42 | H15 | 109.5° | 109.5° |
| H16 | C43 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O44 | C12 | C11 | H5 | 180.0° | 180.0° |
| O44 | C12 | C11 | C10 | 142.2° | 125.0° |
| O44 | C12 | C11 | H3 | 21.3° | 5.0° |
| O44 | C12 | C11 | H4 | 97.0° | 115.0° |
| C12 | C11 | C10 | H3 | 120.9° | 120.0° |
| C12 | C11 | C10 | H4 | 120.9° | 120.0° |
| C12 | C11 | C10 | C35 | 28.5° | 180.0° |
| C12 | C11 | C10 | H1 | 149.6° | 60.0° |
| C12 | C11 | C10 | H2 | 92.6° | 60.0° |
| C12 | C11 | H3 | H4 | 117.2° | 120.0° |
| C39 | C40 | C41 | H11 | 120.1° | 119.9° |
| C39 | C40 | C41 | H12 | 120.1° | 119.9° |
| C40 | C39 | O38 | H9 | 120.0° | 119.9° |
| C40 | C39 | O38 | H10 | 120.1° | 120.0° |
| C40 | C39 | O38 | C43 | 65.5° | 61.2° |
| C39 | C40 | C41 | N32 | 178.1° | 176.9° |
| C39 | C40 | C41 | C42 | 52.4° | 57.0° |
| C40 | C39 | H9 | H10 | 119.8° | 120.1° |
| C39 | C40 | H11 | H12 | 119.7° | 120.1° |
| C39 | C40 | C41 | H13 | 63.5° | 62.9° |
| C41 | C40 | C39 | O38 | 61.6° | 57.7° |
| C40 | C41 | N32 | C42 | 123.8° | 119.5° |
| C40 | C41 | N32 | H13 | 117.9° | 120.3° |
| C40 | C41 | N32 | C31 | 88.6° | 155.0° |
| C40 | C41 | C42 | H13 | 116.0° | 120.0° |
| C40 | C41 | C42 | C43 | 49.0° | 57.0° |
| C40 | C41 | N32 | H6 | 91.4° | 24.9° |
| C41 | C40 | C39 | H9 | 58.5° | 177.6° |
| C41 | C40 | C39 | H10 | 178.3° | 62.3° |
| C41 | C40 | H11 | H12 | 119.7° | 120.2° |
| C40 | C41 | C42 | H14 | 71.3° | 63.0° |
| C40 | C41 | C42 | H15 | 169.4° | 176.9° |
| C39 | O38 | C43 | C42 | 61.8° | 61.2° |
| O38 | C39 | H9 | H10 | 119.8° | 120.0° |
| O38 | C39 | C40 | H11 | 58.5° | 62.3° |
| O38 | C39 | C40 | H12 | 178.4° | 177.6° |
| C39 | O38 | C43 | H16 | 58.5° | 58.8° |
| C39 | O38 | C43 | H17 | 177.9° | 178.9° |
| O38 | C43 | C42 | C41 | 54.2° | 57.7° |
| O38 | C43 | C42 | H16 | 120.3° | 120.0° |
| O38 | C43 | C42 | H17 | 120.3° | 120.0° |
| C43 | O38 | C39 | H9 | 54.5° | 178.9° |
| C43 | O38 | C39 | H10 | 174.4° | 58.8° |
| O38 | C43 | C42 | H14 | 66.2° | 62.3° |
| O38 | C43 | C42 | H15 | 174.5° | 177.6° |
| O38 | C43 | H16 | H17 | 119.0° | 120.1° |
| C41 | N32 | C31 | H6 | 180.0° | 180.0° |
| N32 | C41 | C42 | H13 | 118.8° | 120.2° |
| N32 | C41 | C42 | C43 | 174.2° | 176.9° |
| C41 | N32 | C31 | C30 | 152.2° | 180.0° |
| C41 | N32 | C31 | O37 | 25.3° | 0.1° |
| N32 | C41 | C40 | H11 | 58.0° | 56.9° |
| N32 | C41 | C40 | H12 | 61.8° | 63.3° |
| N32 | C41 | C42 | H14 | 53.9° | 56.9° |
| N32 | C41 | C42 | H15 | 65.4° | 63.2° |
| C31 | N32 | C41 | C42 | 147.6° | 85.5° |
| N32 | C31 | C30 | C33 | 11.4° | 0.3° |
| N32 | C31 | C30 | O37 | 177.6° | 179.9° |
| N32 | C31 | C30 | C36 | 170.0° | 180.0° |
| C31 | N32 | C41 | H13 | 29.3° | 34.7° |
| C41 | C42 | C43 | H14 | 120.4° | 119.9° |
| C41 | C42 | C43 | H15 | 120.3° | 119.9° |
| C42 | C41 | N32 | H6 | 32.4° | 94.6° |
| C42 | C41 | C40 | H11 | 67.7° | 62.9° |
| C42 | C41 | C40 | H12 | 172.5° | 176.9° |
| C41 | C42 | H14 | H15 | 118.9° | 120.1° |
| C41 | C42 | C43 | H16 | 66.1° | 62.4° |
| C41 | C42 | C43 | H17 | 174.5° | 177.6° |
| C43 | C42 | C41 | H13 | 66.9° | 62.9° |
| C43 | C42 | H14 | H15 | 118.9° | 120.1° |
| C42 | C43 | H16 | H17 | 119.1° | 120.0° |
| C11 | C10 | C35 | S34 | 49.9° | 90.0° |
| C11 | C10 | C35 | C36 | 131.2° | 90.0° |
| C11 | C10 | C35 | H1 | 121.1° | 120.0° |
| C11 | C10 | C35 | H2 | 121.1° | 120.0° |
| C11 | C10 | H1 | H2 | 116.5° | 120.0° |
| C10 | C11 | H3 | H4 | 117.2° | 120.0° |
| C10 | C11 | C12 | H5 | 37.8° | 55.0° |
| S34 | C33 | C30 | H7 | 180.0° | 180.0° |
| S34 | C33 | C30 | C31 | 179.1° | 179.7° |
| S34 | C33 | C30 | C36 | 0.2° | 0.0° |
| C33 | S34 | C35 | C36 | 0.1° | 0.0° |
| C33 | S34 | C35 | C10 | 179.2° | 180.0° |
| C33 | C30 | C31 | C36 | 178.6° | 179.7° |
| C33 | C30 | C31 | O37 | 166.2° | 179.7° |
| C30 | C33 | S34 | C35 | 0.1° | 0.0° |
| C33 | C30 | C36 | C35 | 0.3° | 0.0° |
| C33 | C30 | C36 | H8 | 179.7° | 179.7° |
| C31 | C30 | C36 | C35 | 179.0° | 179.7° |
| C30 | C31 | N32 | H6 | 27.8° | 0.0° |
| C31 | C30 | C33 | H7 | 0.9° | 0.3° |
| C31 | C30 | C36 | H8 | 1.0° | 0.0° |
| O37 | C31 | C30 | C36 | 12.4° | 0.0° |
| O37 | C31 | N32 | H6 | 154.7° | 180.0° |
| S34 | C35 | C36 | C30 | 0.2° | 0.0° |
| S34 | C35 | C36 | C10 | 179.0° | 180.0° |
| S34 | C35 | C10 | H1 | 71.2° | 150.0° |
| S34 | C35 | C10 | H2 | 171.0° | 30.0° |
| C35 | S34 | C33 | H7 | 179.9° | 180.0° |
| S34 | C35 | C36 | H8 | 179.8° | 179.7° |
| C30 | C36 | C35 | H8 | 180.0° | 179.8° |
| C30 | C36 | C35 | C10 | 179.2° | 180.0° |
| C36 | C30 | C33 | H7 | 179.8° | 180.0° |
| C36 | C35 | C10 | H1 | 107.7° | 30.0° |
| C36 | C35 | C10 | H2 | 10.1° | 150.0° |
| C35 | C10 | H1 | H2 | 116.5° | 120.0° |
| C35 | C10 | C11 | H3 | 92.4° | 60.0° |
| C35 | C10 | C11 | H4 | 149.4° | 60.0° |
| C10 | C35 | C36 | H8 | 0.8° | 0.3° |
| H1 | C10 | C11 | H3 | 28.7° | 60.0° |
| H1 | C10 | C11 | H4 | 89.5° | 179.9° |
| H2 | C10 | C11 | H3 | 146.5° | 180.0° |
| H2 | C10 | C11 | H4 | 28.3° | 59.9° |
| H3 | C11 | C12 | H5 | 158.7° | 175.0° |
| H4 | C11 | C12 | H5 | 83.0° | 64.9° |
| H6 | N32 | C41 | H13 | 150.7° | 145.2° |
| H9 | C39 | C40 | H11 | 178.6° | 57.6° |
| H9 | C39 | C40 | H12 | 61.6° | 62.6° |
| H10 | C39 | C40 | H11 | 61.6° | 177.7° |
| H10 | C39 | C40 | H12 | 58.3° | 57.5° |
| H11 | C40 | C41 | H13 | 176.4° | 177.1° |
| H12 | C40 | C41 | H13 | 56.6° | 56.9° |
| H13 | C41 | C42 | H14 | 172.7° | 177.1° |
| H13 | C41 | C42 | H15 | 53.4° | 56.9° |
| H14 | C42 | C43 | H16 | 173.5° | 177.7° |
| H14 | C42 | C43 | H17 | 54.1° | 57.7° |
| H15 | C42 | C43 | H16 | 54.2° | 57.5° |
| H15 | C42 | C43 | H17 | 65.2° | 62.5° |
