1E6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S10 | C11 | sing | 1.81Å | 1.55Å | |
| S10 | C7 | sing | 1.76Å | 1.76Å | |
| C11 | C12 | sing | 1.51Å | 1.67Å | |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | N6 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.42Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.39Å | Aromatic |
| C9 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.47Å | |
| O4 | C1 | doub | 1.22Å | 1.20Å | |
| C1 | O3 | sing | 1.35Å | 1.34Å | |
| C12 | O43 | doub | 1.21Å | 1.23Å | |
| C12 | N15 | sing | 1.35Å | 1.37Å | |
| N15 | C16 | sing | 1.40Å | 1.41Å | |
| O37 | C38 | sing | 1.43Å | 1.44Å | |
| O37 | C21 | sing | 1.36Å | 1.42Å | |
| C16 | C21 | doub | 1.39Å | 1.45Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.49Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.44Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.45Å | Aromatic |
| C18 | CL3 | sing | 1.74Å | 1.74Å | |
| C19 | O22 | sing | 1.36Å | 1.39Å | |
| O22 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| O28 | C27 | sing | 1.43Å | 1.43Å | |
| C24 | C27 | sing | 1.53Å | 1.53Å | |
| C24 | O44 | sing | 1.43Å | 1.42Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| N15 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| O28 | H15 | sing | 0.97Å | 0.95Å | |
| C38 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C38 | H18 | sing | 1.09Å | 1.10Å | |
| O44 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | S10 | C7 | 115.6° | 100.0° |
| S10 | C11 | C12 | 116.9° | 109.4° |
| S10 | C11 | H5 | 107.5° | 109.5° |
| S10 | C11 | H6 | 107.6° | 109.4° |
| S10 | C7 | C8 | 119.3° | 119.5° |
| S10 | C7 | N6 | 118.2° | 119.6° |
| C11 | C12 | O43 | 103.2° | 120.0° |
| C11 | C12 | N15 | 120.5° | 120.0° |
| C12 | C11 | H5 | 107.6° | 109.5° |
| C12 | C11 | H6 | 107.6° | 109.4° |
| C8 | C7 | N6 | 122.4° | 121.0° |
| C7 | C8 | C9 | 117.8° | 119.3° |
| C7 | C8 | H3 | 121.1° | 120.4° |
| C7 | N6 | C5 | 119.7° | 121.6° |
| C8 | C9 | C2 | 121.2° | 118.5° |
| C9 | C8 | H3 | 121.1° | 120.3° |
| C8 | C9 | H4 | 119.4° | 120.7° |
| N6 | C5 | C2 | 121.7° | 120.5° |
| N6 | C5 | H2 | 119.2° | 119.7° |
| C9 | C2 | C5 | 117.2° | 119.0° |
| C9 | C2 | C1 | 121.4° | 120.5° |
| C2 | C9 | H4 | 119.4° | 120.7° |
| C5 | C2 | C1 | 121.4° | 120.5° |
| C2 | C5 | H2 | 119.1° | 119.7° |
| C2 | C1 | O4 | 120.9° | 119.9° |
| C2 | C1 | O3 | 116.5° | 120.0° |
| O4 | C1 | O3 | 122.6° | 120.0° |
| C1 | O3 | H1 | 109.5° | 117.1° |
| O43 | C12 | N15 | 136.3° | 120.0° |
| C12 | N15 | C16 | 126.1° | 120.0° |
| C12 | N15 | H7 | 117.0° | 119.9° |
| N15 | C16 | C21 | 118.5° | 120.1° |
| N15 | C16 | C17 | 122.8° | 120.0° |
| C16 | N15 | H7 | 117.0° | 120.0° |
| C38 | O37 | C21 | 118.7° | 117.0° |
| O37 | C38 | H16 | 109.5° | 109.5° |
| O37 | C38 | H17 | 109.5° | 109.4° |
| O37 | C38 | H18 | 109.5° | 109.4° |
| O37 | C21 | C16 | 118.9° | 120.0° |
| O37 | C21 | C20 | 122.4° | 120.1° |
| C21 | C16 | C17 | 118.7° | 119.9° |
| C16 | C21 | C20 | 118.7° | 119.9° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H8 | 120.1° | 120.0° |
| C21 | C20 | C19 | 124.0° | 119.9° |
| C21 | C20 | H9 | 118.0° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C17 | C18 | CL3 | 118.6° | 120.0° |
| C18 | C17 | H8 | 120.0° | 120.0° |
| C20 | C19 | C18 | 118.6° | 120.1° |
| C20 | C19 | O22 | 120.1° | 119.9° |
| C19 | C20 | H9 | 118.0° | 120.0° |
| C19 | C18 | CL3 | 121.3° | 120.0° |
| C18 | C19 | O22 | 121.3° | 120.0° |
| C19 | O22 | C23 | 114.2° | 117.0° |
| O22 | C23 | C24 | 110.0° | 109.5° |
| O22 | C23 | H10 | 109.3° | 109.4° |
| O22 | C23 | H11 | 109.3° | 109.4° |
| C23 | C24 | C27 | 111.4° | 109.4° |
| C23 | C24 | O44 | 109.4° | 109.5° |
| C24 | C23 | H10 | 109.3° | 109.5° |
| C24 | C23 | H11 | 109.3° | 109.5° |
| C23 | C24 | H12 | 108.7° | 109.4° |
| O28 | C27 | C24 | 106.8° | 109.5° |
| O28 | C27 | H13 | 110.1° | 109.4° |
| O28 | C27 | H14 | 110.1° | 109.4° |
| C27 | O28 | H15 | 109.5° | 114.0° |
| C27 | C24 | O44 | 108.8° | 109.5° |
| C27 | C24 | H12 | 108.5° | 109.5° |
| C24 | C27 | H13 | 110.1° | 109.5° |
| C24 | C27 | H14 | 110.1° | 109.5° |
| O44 | C24 | H12 | 110.0° | 109.5° |
| C24 | O44 | H19 | 109.5° | 114.0° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H16 | C38 | H17 | 109.5° | 109.5° |
| H16 | C38 | H18 | 109.4° | 109.5° |
| H17 | C38 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S10 | C11 | C12 | H5 | 121.1° | 120.0° |
| S10 | C11 | C12 | H6 | 121.1° | 119.9° |
| C11 | S10 | C7 | C8 | 168.1° | 180.0° |
| C11 | S10 | C7 | N6 | 12.1° | 0.2° |
| S10 | C11 | C12 | O43 | 100.2° | 0.1° |
| S10 | C11 | C12 | N15 | 79.9° | 180.0° |
| S10 | C11 | H5 | H6 | 116.6° | 120.0° |
| C7 | S10 | C11 | C12 | 66.7° | 180.0° |
| S10 | C7 | C8 | N6 | 179.9° | 179.7° |
| S10 | C7 | C8 | C9 | 179.9° | 180.0° |
| S10 | C7 | N6 | C5 | 179.9° | 179.7° |
| S10 | C7 | C8 | H3 | 0.1° | 0.3° |
| C7 | S10 | C11 | H5 | 172.2° | 60.0° |
| C7 | S10 | C11 | H6 | 54.4° | 60.1° |
| C11 | C12 | O43 | N15 | 179.9° | 179.9° |
| C11 | C12 | N15 | C16 | 179.7° | 175.5° |
| C12 | C11 | H5 | H6 | 116.6° | 120.0° |
| C11 | C12 | N15 | H7 | 0.3° | 4.4° |
| C7 | C8 | C9 | H3 | 180.0° | 179.7° |
| C8 | C7 | N6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | C2 | 0.0° | 0.5° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| N6 | C7 | C8 | C9 | 0.1° | 0.2° |
| C7 | N6 | C5 | C2 | 0.0° | 0.0° |
| C7 | N6 | C5 | H2 | 179.9° | 180.0° |
| N6 | C7 | C8 | H3 | 179.9° | 180.0° |
| C8 | C9 | C2 | H4 | 180.0° | 179.6° |
| C8 | C9 | C2 | C5 | 0.1° | 0.5° |
| C8 | C9 | C2 | C1 | 179.9° | 179.8° |
| N6 | C5 | C2 | C9 | 0.1° | 0.2° |
| N6 | C5 | C2 | H2 | 180.0° | 180.0° |
| N6 | C5 | C2 | C1 | 179.9° | 180.0° |
| C9 | C2 | C5 | C1 | 180.0° | 179.8° |
| C9 | C2 | C1 | O4 | 10.8° | 0.5° |
| C9 | C2 | C1 | O3 | 169.0° | 179.7° |
| C9 | C2 | C5 | H2 | 179.9° | 179.7° |
| C2 | C9 | C8 | H3 | 180.0° | 179.8° |
| C5 | C2 | C1 | O4 | 169.3° | 179.7° |
| C5 | C2 | C1 | O3 | 11.0° | 0.1° |
| C5 | C2 | C9 | H4 | 179.9° | 179.9° |
| C2 | C1 | O4 | O3 | 179.7° | 179.8° |
| C2 | C1 | O3 | H1 | 179.7° | 180.0° |
| C1 | C2 | C5 | H2 | 0.2° | 0.0° |
| C1 | C2 | C9 | H4 | 0.1° | 0.2° |
| O4 | C1 | O3 | H1 | 0.0° | 0.2° |
| O43 | C12 | N15 | C16 | 0.2° | 4.6° |
| O43 | C12 | C11 | H5 | 20.9° | 119.9° |
| O43 | C12 | C11 | H6 | 138.7° | 120.0° |
| O43 | C12 | N15 | H7 | 179.8° | 175.5° |
| C12 | N15 | C16 | H7 | 180.0° | 179.9° |
| C12 | N15 | C16 | C21 | 154.9° | 145.6° |
| C12 | N15 | C16 | C17 | 25.1° | 34.8° |
| N15 | C12 | C11 | H5 | 159.1° | 60.0° |
| N15 | C12 | C11 | H6 | 41.2° | 60.1° |
| N15 | C16 | C21 | O37 | 0.1° | 0.0° |
| N15 | C16 | C21 | C17 | 180.0° | 179.6° |
| N15 | C16 | C21 | C20 | 179.8° | 179.8° |
| N15 | C16 | C17 | C18 | 179.8° | 180.0° |
| N15 | C16 | C17 | H8 | 0.2° | 0.1° |
| C38 | O37 | C21 | C16 | 149.6° | 180.0° |
| C38 | O37 | C21 | C20 | 30.2° | 0.3° |
| O37 | C38 | H16 | H17 | 120.0° | 120.0° |
| O37 | C38 | H16 | H18 | 120.0° | 120.0° |
| O37 | C38 | H17 | H18 | 120.0° | 119.9° |
| O37 | C21 | C16 | C20 | 179.9° | 179.7° |
| O37 | C21 | C16 | C17 | 179.9° | 179.7° |
| O37 | C21 | C20 | C19 | 180.0° | 179.7° |
| O37 | C21 | C20 | H9 | 0.0° | 0.0° |
| C21 | O37 | C38 | H16 | 180.0° | 60.0° |
| C21 | O37 | C38 | H17 | 60.0° | 180.0° |
| C21 | O37 | C38 | H18 | 60.0° | 60.0° |
| C21 | C16 | C17 | C18 | 0.2° | 0.4° |
| C16 | C21 | C20 | C19 | 0.1° | 0.6° |
| C21 | C16 | N15 | H7 | 25.1° | 34.3° |
| C21 | C16 | C17 | H8 | 179.8° | 179.7° |
| C16 | C21 | C20 | H9 | 179.9° | 179.7° |
| C17 | C16 | C21 | C20 | 0.2° | 0.6° |
| C16 | C17 | C18 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | CL3 | 179.9° | 180.0° |
| C17 | C16 | N15 | H7 | 154.9° | 145.4° |
| C21 | C20 | C19 | H9 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C21 | C20 | C19 | O22 | 179.8° | 179.8° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | CL3 | 179.9° | 179.9° |
| C17 | C18 | C19 | O22 | 179.8° | 180.0° |
| C20 | C19 | C18 | O22 | 179.9° | 179.9° |
| C20 | C19 | C18 | CL3 | 179.8° | 180.0° |
| C20 | C19 | O22 | C23 | 47.4° | 0.0° |
| C18 | C19 | O22 | C23 | 132.5° | 180.0° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| CL3 | C18 | C19 | O22 | 0.3° | 0.1° |
| CL3 | C18 | C17 | H8 | 0.1° | 0.1° |
| C19 | O22 | C23 | C24 | 162.9° | 180.0° |
| O22 | C19 | C20 | H9 | 0.2° | 0.0° |
| C19 | O22 | C23 | H10 | 42.8° | 60.0° |
| C19 | O22 | C23 | H11 | 77.1° | 60.0° |
| O22 | C23 | C24 | H10 | 120.1° | 120.0° |
| O22 | C23 | C24 | H11 | 120.1° | 120.0° |
| O22 | C23 | C24 | C27 | 59.4° | 175.0° |
| O22 | C23 | C24 | O44 | 60.9° | 65.0° |
| O22 | C23 | H10 | H11 | 119.7° | 120.0° |
| O22 | C23 | C24 | H12 | 179.0° | 55.0° |
| C23 | C24 | C27 | O28 | 76.8° | 175.0° |
| C23 | C24 | C27 | O44 | 120.6° | 120.0° |
| C23 | C24 | C27 | H12 | 119.7° | 120.0° |
| C23 | C24 | O44 | H12 | 119.4° | 120.0° |
| C24 | C23 | H10 | H11 | 119.8° | 120.1° |
| C23 | C24 | C27 | H13 | 42.7° | 65.0° |
| C23 | C24 | C27 | H14 | 163.6° | 55.0° |
| C23 | C24 | O44 | H19 | 180.0° | 60.1° |
| O28 | C27 | C24 | H13 | 119.6° | 120.0° |
| O28 | C27 | C24 | H14 | 119.6° | 120.0° |
| O28 | C27 | C24 | O44 | 162.5° | 65.0° |
| O28 | C27 | C24 | H12 | 42.9° | 55.0° |
| O28 | C27 | H13 | H14 | 121.2° | 120.0° |
| C27 | C24 | O44 | H12 | 118.7° | 120.0° |
| C27 | C24 | C23 | H10 | 60.7° | 65.1° |
| C27 | C24 | C23 | H11 | 179.5° | 55.0° |
| C24 | C27 | H13 | H14 | 121.2° | 120.1° |
| C24 | C27 | O28 | H15 | 180.0° | 180.0° |
| C27 | C24 | O44 | H19 | 58.1° | 59.9° |
| O44 | C24 | C23 | H10 | 179.0° | 55.0° |
| O44 | C24 | C23 | H11 | 59.2° | 175.0° |
| O44 | C24 | C27 | H13 | 77.9° | 55.0° |
| O44 | C24 | C27 | H14 | 42.9° | 175.0° |
| H3 | C8 | C9 | H4 | 0.0° | 0.2° |
| H10 | C23 | C24 | H12 | 58.9° | 175.0° |
| H11 | C23 | C24 | H12 | 61.0° | 65.0° |
| H12 | C24 | C27 | H13 | 162.4° | 175.0° |
| H12 | C24 | C27 | H14 | 76.7° | 65.0° |
| H12 | C24 | O44 | H19 | 60.6° | 180.0° |
| H13 | C27 | O28 | H15 | 60.4° | 60.0° |
| H14 | C27 | O28 | H15 | 60.4° | 60.0° |
| H16 | C38 | H17 | H18 | 120.0° | 120.0° |
