0RD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S1 | doub | 1.42Å | 1.44Å | |
| C9 | C17 | sing | 1.54Å | 1.55Å | |
| C9 | N2 | sing | 1.47Å | 1.47Å | |
| O12 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | N2 | sing | 1.66Å | 1.56Å | |
| S1 | C3 | sing | 1.76Å | 1.62Å | |
| C17 | C5 | sing | 1.51Å | 1.51Å | |
| N2 | C4 | sing | 1.40Å | 1.40Å | |
| C3 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| O32 | C18 | sing | 1.36Å | 1.38Å | |
| O32 | C34 | sing | 1.43Å | 1.44Å | |
| C18 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C33 | sing | 1.51Å | 1.50Å | |
| C10 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | CL1 | sing | 1.74Å | 1.80Å | |
| C23 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C6 | sing | 1.48Å | 1.49Å | |
| C29 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| N14 | C6 | sing | 1.35Å | 1.33Å | |
| N14 | C24 | sing | 1.39Å | 1.36Å | |
| C26 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | O20 | doub | 1.22Å | 1.23Å | |
| C24 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C15 | sing | 1.47Å | 1.51Å | |
| C19 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| O21 | C15 | doub | 1.22Å | 1.24Å | |
| C28 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | O27 | sing | 1.35Å | 1.23Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C30 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C34 | H4 | sing | 1.09Å | 1.10Å | |
| C34 | H5 | sing | 1.09Å | 1.10Å | |
| C34 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C33 | H11 | sing | 1.09Å | 1.10Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| O27 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S1 | O12 | 106.2° | 123.2° |
| O13 | S1 | N2 | 109.4° | 106.4° |
| O13 | S1 | C3 | 107.0° | 106.4° |
| C17 | C9 | N2 | 103.2° | 105.2° |
| C9 | C17 | C5 | 103.0° | 104.5° |
| C17 | C9 | H7 | 111.0° | 110.3° |
| C17 | C9 | H8 | 111.0° | 110.3° |
| C9 | C17 | H9 | 111.0° | 110.4° |
| C9 | C17 | H10 | 111.1° | 110.4° |
| C9 | N2 | S1 | 123.5° | 124.9° |
| C9 | N2 | C4 | 110.5° | 110.1° |
| N2 | C9 | H7 | 111.0° | 110.3° |
| N2 | C9 | H8 | 111.0° | 110.3° |
| O12 | S1 | N2 | 111.1° | 106.4° |
| O12 | S1 | C3 | 107.6° | 106.4° |
| N2 | S1 | C3 | 115.2° | 107.2° |
| S1 | N2 | C4 | 125.7° | 125.0° |
| S1 | C3 | C11 | 115.1° | 120.0° |
| S1 | C3 | C18 | 126.8° | 120.0° |
| C17 | C5 | C4 | 110.0° | 108.5° |
| C17 | C5 | C10 | 128.3° | 130.8° |
| C5 | C17 | H9 | 111.1° | 110.5° |
| C5 | C17 | H10 | 111.0° | 110.5° |
| N2 | C4 | C5 | 109.5° | 111.6° |
| N2 | C4 | C7 | 128.6° | 129.1° |
| C11 | C3 | C18 | 118.1° | 120.0° |
| C3 | C11 | C23 | 121.4° | 120.0° |
| C3 | C11 | H1 | 119.3° | 120.0° |
| C3 | C18 | O32 | 123.4° | 120.0° |
| C3 | C18 | C22 | 119.9° | 119.9° |
| C5 | C4 | C7 | 121.8° | 119.2° |
| C4 | C5 | C10 | 121.7° | 120.7° |
| C4 | C7 | C8 | 116.8° | 120.1° |
| C4 | C7 | H15 | 121.6° | 120.0° |
| C5 | C10 | C33 | 123.3° | 119.8° |
| C5 | C10 | C16 | 117.6° | 120.3° |
| C11 | C23 | CL1 | 119.9° | 119.9° |
| C11 | C23 | C30 | 120.2° | 120.1° |
| C23 | C11 | H1 | 119.3° | 119.9° |
| C18 | O32 | C34 | 122.2° | 117.0° |
| O32 | C18 | C22 | 116.7° | 120.1° |
| O32 | C34 | H4 | 109.5° | 109.5° |
| O32 | C34 | H5 | 109.5° | 109.5° |
| O32 | C34 | H6 | 109.5° | 109.5° |
| C18 | C22 | C30 | 121.1° | 120.0° |
| C18 | C22 | H3 | 119.4° | 120.0° |
| C7 | C8 | C16 | 121.1° | 119.9° |
| C7 | C8 | C6 | 121.4° | 120.0° |
| C8 | C7 | H15 | 121.6° | 119.9° |
| C33 | C10 | C16 | 119.1° | 119.8° |
| C10 | C33 | H11 | 109.5° | 109.5° |
| C10 | C33 | H12 | 109.4° | 109.4° |
| C10 | C33 | H13 | 109.5° | 109.4° |
| C10 | C16 | C8 | 120.9° | 119.7° |
| C10 | C16 | H14 | 119.6° | 120.1° |
| CL1 | C23 | C30 | 119.9° | 120.0° |
| C23 | C30 | C22 | 119.3° | 120.0° |
| C23 | C30 | H2 | 120.3° | 120.0° |
| C22 | C30 | H2 | 120.4° | 120.0° |
| C30 | C22 | H3 | 119.5° | 120.0° |
| C16 | C8 | C6 | 117.4° | 120.1° |
| C8 | C16 | H14 | 119.6° | 120.2° |
| C8 | C6 | N14 | 114.3° | 119.9° |
| C8 | C6 | O20 | 120.8° | 120.0° |
| C26 | C29 | C24 | 119.2° | 120.1° |
| C29 | C26 | C19 | 120.8° | 119.9° |
| C26 | C29 | H19 | 120.4° | 119.9° |
| C29 | C26 | H20 | 119.6° | 120.0° |
| C29 | C24 | N14 | 117.2° | 119.9° |
| C29 | C24 | C28 | 120.2° | 120.2° |
| C24 | C29 | H19 | 120.4° | 120.0° |
| C6 | N14 | C24 | 127.1° | 120.0° |
| N14 | C6 | O20 | 124.8° | 120.0° |
| C6 | N14 | H16 | 116.5° | 120.0° |
| N14 | C24 | C28 | 122.5° | 119.9° |
| C24 | N14 | H16 | 116.4° | 120.0° |
| C26 | C19 | C15 | 119.6° | 120.1° |
| C26 | C19 | C25 | 120.0° | 119.8° |
| C19 | C26 | H20 | 119.6° | 120.1° |
| C24 | C28 | C25 | 120.1° | 120.0° |
| C24 | C28 | H17 | 119.9° | 120.0° |
| C15 | C19 | C25 | 120.4° | 120.1° |
| C19 | C15 | O21 | 118.8° | 120.0° |
| C19 | C15 | O27 | 121.5° | 120.0° |
| C19 | C25 | C28 | 119.6° | 119.9° |
| C19 | C25 | H18 | 120.2° | 120.0° |
| O21 | C15 | O27 | 119.5° | 120.0° |
| C25 | C28 | H17 | 120.0° | 120.0° |
| C28 | C25 | H18 | 120.2° | 120.1° |
| C15 | O27 | H21 | 109.5° | 117.0° |
| H4 | C34 | H5 | 109.4° | 109.5° |
| H4 | C34 | H6 | 109.5° | 109.5° |
| H5 | C34 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 110.3° |
| H9 | C17 | H10 | 109.5° | 110.5° |
| H11 | C33 | H12 | 109.5° | 109.5° |
| H11 | C33 | H13 | 109.5° | 109.5° |
| H12 | C33 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S1 | N2 | C9 | 13.3° | 23.8° |
| O13 | S1 | O12 | N2 | 118.9° | 123.0° |
| O13 | S1 | O12 | C3 | 114.3° | 122.9° |
| O13 | S1 | N2 | C3 | 120.5° | 113.5° |
| O13 | S1 | N2 | C4 | 173.6° | 156.4° |
| O13 | S1 | C3 | C11 | 75.7° | 1.4° |
| O13 | S1 | C3 | C18 | 103.6° | 178.5° |
| C17 | C9 | N2 | H7 | 119.0° | 119.0° |
| C17 | C9 | N2 | H8 | 119.0° | 118.9° |
| C17 | C9 | N2 | S1 | 154.2° | 180.0° |
| C9 | C17 | C5 | H9 | 118.9° | 118.7° |
| C9 | C17 | C5 | H10 | 119.0° | 118.8° |
| C17 | C9 | N2 | C4 | 19.8° | 0.2° |
| C9 | C17 | C5 | C4 | 10.2° | 0.2° |
| C9 | C17 | C5 | C10 | 170.2° | 179.9° |
| C17 | C9 | H7 | H8 | 122.9° | 122.0° |
| C9 | C17 | H9 | H10 | 123.0° | 122.4° |
| C9 | N2 | S1 | O12 | 130.2° | 156.8° |
| C9 | N2 | S1 | C4 | 173.1° | 179.8° |
| C9 | N2 | S1 | C3 | 107.2° | 89.8° |
| N2 | C9 | C17 | C5 | 17.3° | 0.0° |
| C9 | N2 | C4 | C5 | 14.2° | 0.4° |
| C9 | N2 | C4 | C7 | 168.1° | 179.7° |
| N2 | C9 | H7 | H8 | 122.9° | 122.1° |
| N2 | C9 | C17 | H9 | 101.6° | 118.8° |
| N2 | C9 | C17 | H10 | 136.3° | 118.8° |
| O12 | S1 | N2 | C3 | 122.6° | 113.5° |
| O12 | S1 | N2 | C4 | 56.7° | 23.5° |
| O12 | S1 | C3 | C11 | 38.0° | 131.5° |
| O12 | S1 | C3 | C18 | 142.7° | 48.6° |
| N2 | S1 | C3 | C11 | 162.5° | 115.0° |
| N2 | S1 | C3 | C18 | 18.2° | 64.9° |
| S1 | N2 | C4 | C5 | 159.7° | 179.8° |
| S1 | N2 | C4 | C7 | 18.1° | 0.1° |
| S1 | N2 | C9 | H7 | 86.8° | 61.0° |
| S1 | N2 | C9 | H8 | 35.3° | 61.1° |
| C3 | S1 | N2 | C4 | 65.9° | 90.0° |
| S1 | C3 | C11 | C18 | 179.4° | 179.9° |
| S1 | C3 | C11 | C23 | 179.6° | 180.0° |
| S1 | C3 | C18 | O32 | 0.3° | 0.0° |
| S1 | C3 | C18 | C22 | 179.6° | 179.8° |
| S1 | C3 | C11 | H1 | 0.4° | 0.0° |
| C17 | C5 | C4 | N2 | 1.8° | 0.4° |
| C17 | C5 | C4 | C10 | 179.7° | 179.8° |
| C17 | C5 | C4 | C7 | 179.7° | 179.7° |
| C17 | C5 | C10 | C33 | 0.7° | 0.1° |
| C17 | C5 | C10 | C16 | 179.9° | 180.0° |
| C5 | C17 | C9 | H7 | 101.7° | 119.0° |
| C5 | C17 | C9 | H8 | 136.3° | 119.0° |
| C5 | C17 | H9 | H10 | 123.0° | 122.5° |
| N2 | C4 | C5 | C7 | 177.9° | 179.9° |
| N2 | C4 | C5 | C10 | 177.9° | 179.8° |
| N2 | C4 | C7 | C8 | 177.1° | 179.2° |
| C4 | N2 | C9 | H7 | 99.2° | 119.2° |
| C4 | N2 | C9 | H8 | 138.7° | 118.7° |
| N2 | C4 | C7 | H15 | 2.9° | 0.0° |
| C3 | C11 | C23 | H1 | 180.0° | 180.0° |
| C11 | C3 | C18 | O32 | 179.6° | 179.9° |
| C11 | C3 | C18 | C22 | 0.3° | 0.2° |
| C3 | C11 | C23 | CL1 | 179.9° | 180.0° |
| C3 | C11 | C23 | C30 | 0.0° | 0.3° |
| C18 | C3 | C11 | C23 | 0.3° | 0.1° |
| C3 | C18 | O32 | C22 | 179.9° | 179.8° |
| C3 | C18 | O32 | C34 | 137.2° | 179.8° |
| C3 | C18 | C22 | C30 | 0.1° | 0.2° |
| C18 | C3 | C11 | H1 | 179.7° | 179.9° |
| C3 | C18 | C22 | H3 | 179.9° | 179.8° |
| C5 | C4 | C7 | C8 | 0.4° | 0.7° |
| C4 | C5 | C10 | C33 | 179.7° | 179.7° |
| C4 | C5 | C10 | C16 | 0.4° | 0.2° |
| C4 | C5 | C17 | H9 | 108.8° | 119.0° |
| C4 | C5 | C17 | H10 | 129.1° | 118.5° |
| C5 | C4 | C7 | H15 | 179.6° | 179.9° |
| C7 | C4 | C5 | C10 | 0.0° | 0.2° |
| C4 | C7 | C8 | H15 | 180.0° | 179.2° |
| C4 | C7 | C8 | C16 | 1.3° | 1.0° |
| C4 | C7 | C8 | C6 | 178.3° | 179.6° |
| C5 | C10 | C33 | C16 | 179.2° | 179.9° |
| C5 | C10 | C16 | C8 | 1.3° | 0.1° |
| C10 | C5 | C17 | H9 | 70.9° | 61.2° |
| C10 | C5 | C17 | H10 | 51.2° | 61.3° |
| C5 | C10 | C33 | H11 | 89.6° | 90.0° |
| C5 | C10 | C33 | H12 | 150.4° | 150.0° |
| C5 | C10 | C33 | H13 | 30.4° | 30.1° |
| C5 | C10 | C16 | H14 | 178.6° | 180.0° |
| C11 | C23 | CL1 | C30 | 180.0° | 179.7° |
| C11 | C23 | C30 | C22 | 0.2° | 0.2° |
| C11 | C23 | C30 | H2 | 179.8° | 179.7° |
| O32 | C18 | C22 | C30 | 179.8° | 180.0° |
| O32 | C18 | C22 | H3 | 0.2° | 0.0° |
| C18 | O32 | C34 | H4 | 180.0° | 60.1° |
| C18 | O32 | C34 | H5 | 60.0° | 60.0° |
| C18 | O32 | C34 | H6 | 60.0° | 180.0° |
| C34 | O32 | C18 | C22 | 42.9° | 0.0° |
| O32 | C34 | H4 | H5 | 120.0° | 120.0° |
| O32 | C34 | H4 | H6 | 120.0° | 120.0° |
| O32 | C34 | H5 | H6 | 120.0° | 120.0° |
| C18 | C22 | C30 | C23 | 0.2° | 0.0° |
| C18 | C22 | C30 | H3 | 180.0° | 180.0° |
| C18 | C22 | C30 | H2 | 179.8° | 180.0° |
| C7 | C8 | C16 | C10 | 1.8° | 0.7° |
| C7 | C8 | C16 | C6 | 177.1° | 179.4° |
| C7 | C8 | C6 | N14 | 60.3° | 179.4° |
| C7 | C8 | C6 | O20 | 123.6° | 0.6° |
| C7 | C8 | C16 | H14 | 178.2° | 179.4° |
| C33 | C10 | C16 | C8 | 179.4° | 180.0° |
| C10 | C33 | H11 | H12 | 120.0° | 119.9° |
| C10 | C33 | H11 | H13 | 120.0° | 120.0° |
| C10 | C33 | H12 | H13 | 120.0° | 119.9° |
| C33 | C10 | C16 | H14 | 0.6° | 0.1° |
| C10 | C16 | C8 | H14 | 180.0° | 179.9° |
| C10 | C16 | C8 | C6 | 178.9° | 179.9° |
| C16 | C10 | C33 | H11 | 89.6° | 89.9° |
| C16 | C10 | C33 | H12 | 30.3° | 30.1° |
| C16 | C10 | C33 | H13 | 150.3° | 150.0° |
| CL1 | C23 | C30 | C22 | 179.9° | 179.9° |
| CL1 | C23 | C11 | H1 | 0.1° | 0.0° |
| CL1 | C23 | C30 | H2 | 0.1° | 0.0° |
| C23 | C30 | C22 | H2 | 180.0° | 179.9° |
| C30 | C23 | C11 | H1 | 180.0° | 179.7° |
| C23 | C30 | C22 | H3 | 179.8° | 180.0° |
| C16 | C8 | C6 | N14 | 116.8° | 0.0° |
| C16 | C8 | C6 | O20 | 59.4° | 180.0° |
| C16 | C8 | C7 | H15 | 178.7° | 179.8° |
| C8 | C6 | N14 | O20 | 176.0° | 180.0° |
| C8 | C6 | N14 | C24 | 179.0° | 174.7° |
| C6 | C8 | C16 | H14 | 1.1° | 0.0° |
| C6 | C8 | C7 | H15 | 1.7° | 0.4° |
| C8 | C6 | N14 | H16 | 0.9° | 5.3° |
| C26 | C29 | C24 | H19 | 180.0° | 179.9° |
| C26 | C29 | C24 | N14 | 179.0° | 180.0° |
| C29 | C26 | C19 | H20 | 180.0° | 179.9° |
| C26 | C29 | C24 | C28 | 0.9° | 0.2° |
| C29 | C26 | C19 | C15 | 179.2° | 179.9° |
| C29 | C26 | C19 | C25 | 1.5° | 0.3° |
| C29 | C24 | N14 | C6 | 179.7° | 33.7° |
| C29 | C24 | N14 | C28 | 179.9° | 179.8° |
| C24 | C29 | C26 | C19 | 1.6° | 0.0° |
| C29 | C24 | C28 | C25 | 0.1° | 0.2° |
| C29 | C24 | N14 | H16 | 0.3° | 146.3° |
| C29 | C24 | C28 | H17 | 179.8° | 179.7° |
| C24 | C29 | C26 | H20 | 178.4° | 179.9° |
| C6 | N14 | C24 | H16 | 180.0° | 180.0° |
| C6 | N14 | C24 | C28 | 0.4° | 146.5° |
| C24 | N14 | C6 | O20 | 3.1° | 5.3° |
| N14 | C24 | C28 | C25 | 179.7° | 180.0° |
| N14 | C24 | C28 | H17 | 0.3° | 0.1° |
| N14 | C24 | C29 | H19 | 1.0° | 0.1° |
| C26 | C19 | C15 | C25 | 177.7° | 179.8° |
| C26 | C19 | C15 | O21 | 29.0° | 0.1° |
| C26 | C19 | C25 | C28 | 0.7° | 0.2° |
| C26 | C19 | C15 | O27 | 155.2° | 180.0° |
| C26 | C19 | C25 | H18 | 179.3° | 179.8° |
| C19 | C26 | C29 | H19 | 178.4° | 179.9° |
| O20 | C6 | N14 | H16 | 176.9° | 174.7° |
| C24 | C28 | C25 | C19 | 0.1° | 0.0° |
| C24 | C28 | C25 | H17 | 180.0° | 180.0° |
| C28 | C24 | N14 | H16 | 179.5° | 33.5° |
| C24 | C28 | C25 | H18 | 180.0° | 180.0° |
| C28 | C24 | C29 | H19 | 179.1° | 179.7° |
| C19 | C15 | O21 | O27 | 175.9° | 180.0° |
| C15 | C19 | C25 | C28 | 178.4° | 179.9° |
| C15 | C19 | C25 | H18 | 1.6° | 0.1° |
| C15 | C19 | C26 | H20 | 0.8° | 0.0° |
| C19 | C15 | O27 | H21 | 175.8° | 179.9° |
| C25 | C19 | C15 | O21 | 148.7° | 179.8° |
| C19 | C25 | C28 | H18 | 180.0° | 180.0° |
| C25 | C19 | C15 | O27 | 27.2° | 0.2° |
| C19 | C25 | C28 | H17 | 179.9° | 180.0° |
| C25 | C19 | C26 | H20 | 178.5° | 179.8° |
| O21 | C15 | O27 | H21 | 0.0° | 0.0° |
| H2 | C30 | C22 | H3 | 0.1° | 0.0° |
| H4 | C34 | H5 | H6 | 120.0° | 120.0° |
| H7 | C9 | C17 | H9 | 139.4° | 0.2° |
| H7 | C9 | C17 | H10 | 17.3° | 122.2° |
| H8 | C9 | C17 | H9 | 17.4° | 122.3° |
| H8 | C9 | C17 | H10 | 104.7° | 0.2° |
| H11 | C33 | H12 | H13 | 120.0° | 120.1° |
| H17 | C28 | C25 | H18 | 0.0° | 0.0° |
| H19 | C29 | C26 | H20 | 1.6° | 0.1° |
