611
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | C5 | sing | 1.54Å | 1.56Å | |
| C1 | O8 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | O9 | sing | 1.43Å | 1.43Å | |
| C3 | O4 | sing | 1.44Å | 1.43Å | |
| C3 | S7 | sing | 1.81Å | 1.80Å | |
| O4 | C5 | sing | 1.44Å | 1.41Å | |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C6 | C10 | doub | 1.31Å | 1.30Å | |
| S7 | C11 | sing | 1.76Å | 1.67Å | |
| C10 | C12 | sing | 1.51Å | 1.49Å | |
| C11 | C27 | doub | 1.40Å | 1.46Å | Aromatic |
| C11 | C31 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | N13 | sing | 1.47Å | 1.44Å | |
| N13 | C14 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.48Å | 1.48Å | |
| C14 | O24 | doub | 1.22Å | 1.27Å | |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | O22 | sing | 1.36Å | 1.34Å | |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | O23 | sing | 1.36Å | 1.38Å | |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | N21 | sing | 1.48Å | 1.45Å | |
| N21 | O25 | doub | 1.22Å | 1.20Å | |
| N21 | O26 | sing | 1.22Å | 1.22Å | |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | N29 | doub | 1.32Å | 1.38Å | Aromatic |
| N29 | C30 | sing | 1.32Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 96.8° | 104.1° |
| C2 | C1 | O8 | 111.0° | 110.5° |
| C1 | C2 | C3 | 104.1° | 104.0° |
| C1 | C2 | O9 | 113.4° | 110.5° |
| C2 | C1 | H1 | 115.9° | 110.5° |
| C1 | C2 | H2 | 110.6° | 110.6° |
| C5 | C1 | O8 | 107.8° | 110.5° |
| C1 | C5 | O4 | 104.5° | 104.8° |
| C1 | C5 | C6 | 110.5° | 110.4° |
| C5 | C1 | H1 | 118.7° | 110.5° |
| C1 | C5 | H5 | 111.9° | 110.4° |
| O8 | C1 | H1 | 106.3° | 110.5° |
| C1 | O8 | HO8 | 109.5° | 114.0° |
| C3 | C2 | O9 | 109.8° | 110.5° |
| C2 | C3 | O4 | 105.1° | 104.8° |
| C2 | C3 | S7 | 108.7° | 110.4° |
| C3 | C2 | H2 | 114.2° | 110.5° |
| C2 | C3 | H3 | 113.8° | 110.4° |
| O9 | C2 | H2 | 105.0° | 110.5° |
| C2 | O9 | HO9 | 109.5° | 114.0° |
| O4 | C3 | S7 | 112.3° | 110.4° |
| C3 | O4 | C5 | 109.7° | 105.3° |
| O4 | C3 | H3 | 110.2° | 110.4° |
| C3 | S7 | C11 | 105.8° | 103.0° |
| S7 | C3 | H3 | 106.7° | 110.4° |
| O4 | C5 | C6 | 108.9° | 110.4° |
| O4 | C5 | H5 | 113.4° | 110.4° |
| C5 | C6 | C10 | 120.6° | 120.0° |
| C6 | C5 | H5 | 107.7° | 110.4° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| C6 | C10 | C12 | 123.4° | 120.0° |
| C10 | C6 | H6 | 119.7° | 119.9° |
| C6 | C10 | H10 | 118.3° | 119.9° |
| S7 | C11 | C27 | 121.3° | 120.8° |
| S7 | C11 | C31 | 124.3° | 120.9° |
| C10 | C12 | N13 | 112.7° | 109.4° |
| C12 | C10 | H10 | 118.3° | 120.1° |
| C10 | C12 | H12 | 108.4° | 109.5° |
| C10 | C12 | H12A | 108.4° | 109.5° |
| C27 | C11 | C31 | 114.4° | 118.3° |
| C11 | C27 | C28 | 120.3° | 119.0° |
| C11 | C27 | H27 | 119.8° | 120.5° |
| C11 | C31 | C30 | 121.8° | 119.1° |
| C11 | C31 | H31 | 119.1° | 120.5° |
| C12 | N13 | C14 | 126.5° | 120.0° |
| N13 | C12 | H12 | 108.4° | 109.4° |
| N13 | C12 | H12A | 108.4° | 109.5° |
| C12 | N13 | HN13 | 116.8° | 120.0° |
| N13 | C14 | C15 | 121.1° | 120.0° |
| N13 | C14 | O24 | 120.2° | 120.0° |
| C14 | N13 | HN13 | 116.7° | 120.0° |
| C15 | C14 | O24 | 118.7° | 120.0° |
| C14 | C15 | C16 | 121.4° | 120.1° |
| C14 | C15 | C20 | 118.3° | 120.2° |
| C16 | C15 | C20 | 120.2° | 119.7° |
| C15 | C16 | C17 | 116.7° | 119.6° |
| C15 | C16 | O22 | 125.1° | 120.2° |
| C15 | C20 | C19 | 120.0° | 120.0° |
| C15 | C20 | H20 | 120.0° | 120.0° |
| C17 | C16 | O22 | 118.1° | 120.2° |
| C16 | C17 | C18 | 124.8° | 120.0° |
| C16 | C17 | O23 | 117.7° | 120.0° |
| C16 | O22 | HO22 | 109.5° | 114.0° |
| C18 | C17 | O23 | 117.5° | 120.0° |
| C17 | C18 | C19 | 116.8° | 120.3° |
| C17 | C18 | H18 | 121.6° | 119.8° |
| C17 | O23 | HO23 | 109.5° | 114.0° |
| C18 | C19 | C20 | 121.5° | 120.4° |
| C18 | C19 | N21 | 119.9° | 119.8° |
| C19 | C18 | H18 | 121.6° | 119.9° |
| C20 | C19 | N21 | 118.6° | 119.8° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C19 | N21 | O25 | 121.6° | 120.0° |
| C19 | N21 | O26 | 116.5° | 120.0° |
| O25 | N21 | O26 | 121.9° | 120.0° |
| C27 | C28 | N29 | 124.3° | 120.8° |
| C28 | C27 | H27 | 119.9° | 120.5° |
| C27 | C28 | H28 | 117.9° | 119.6° |
| C28 | N29 | C30 | 115.6° | 121.9° |
| N29 | C28 | H28 | 117.9° | 119.6° |
| N29 | C30 | C31 | 123.6° | 120.8° |
| N29 | C30 | H30 | 118.2° | 119.6° |
| C31 | C30 | H30 | 118.2° | 119.6° |
| C30 | C31 | H31 | 119.1° | 120.4° |
| H12 | C12 | H12A | 110.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | O8 | 114.6° | 118.7° |
| C2 | C1 | C5 | H1 | 124.5° | 118.7° |
| C2 | C1 | O8 | H1 | 126.9° | 122.7° |
| C1 | C2 | C3 | O9 | 121.7° | 118.6° |
| C1 | C2 | C3 | H2 | 120.7° | 118.7° |
| C1 | C2 | O9 | H2 | 120.9° | 122.7° |
| C1 | C2 | C3 | O4 | 22.1° | 24.0° |
| C1 | C2 | C3 | S7 | 142.6° | 142.8° |
| C2 | C1 | C5 | O4 | 43.2° | 24.0° |
| C2 | C1 | C5 | C6 | 73.8° | 142.8° |
| C1 | C2 | C3 | H3 | 98.6° | 94.9° |
| C2 | C1 | C5 | H5 | 166.2° | 94.9° |
| C2 | C1 | O8 | HO8 | 180.0° | 61.4° |
| C1 | C2 | O9 | HO9 | 180.0° | 180.0° |
| C5 | C1 | O8 | H1 | 128.3° | 122.6° |
| C5 | C1 | C2 | C3 | 38.4° | 0.0° |
| C5 | C1 | C2 | O9 | 157.6° | 118.6° |
| C1 | C5 | O4 | C3 | 32.3° | 40.5° |
| C1 | C5 | O4 | C6 | 118.1° | 118.8° |
| C1 | C5 | O4 | H5 | 122.1° | 118.8° |
| C1 | C5 | C6 | H5 | 122.4° | 122.3° |
| C1 | C5 | C6 | C10 | 111.0° | 125.0° |
| C5 | C1 | C2 | H2 | 84.6° | 118.6° |
| C1 | C5 | C6 | H6 | 69.0° | 55.0° |
| C5 | C1 | O8 | HO8 | 75.1° | 176.1° |
| O8 | C1 | C2 | C3 | 73.7° | 118.7° |
| O8 | C1 | C2 | O9 | 45.6° | 0.0° |
| O8 | C1 | C5 | O4 | 71.4° | 142.6° |
| O8 | C1 | C5 | C6 | 171.5° | 98.5° |
| O8 | C1 | C2 | H2 | 163.3° | 122.7° |
| O8 | C1 | C5 | H5 | 51.6° | 23.8° |
| C3 | C2 | O9 | H2 | 123.2° | 122.7° |
| C2 | C3 | O4 | S7 | 118.1° | 118.8° |
| C2 | C3 | O4 | H3 | 123.0° | 118.9° |
| C2 | C3 | S7 | H3 | 123.1° | 122.3° |
| C2 | C3 | O4 | C5 | 6.5° | 40.5° |
| C2 | C3 | S7 | C11 | 155.2° | 175.0° |
| C3 | C2 | C1 | H1 | 165.0° | 118.7° |
| C3 | C2 | O9 | HO9 | 64.1° | 65.4° |
| O9 | C2 | C3 | O4 | 143.8° | 142.6° |
| O9 | C2 | C3 | S7 | 95.7° | 98.5° |
| O9 | C2 | C1 | H1 | 75.8° | 122.7° |
| O9 | C2 | C3 | H3 | 23.1° | 23.8° |
| O4 | C3 | S7 | H3 | 121.0° | 122.3° |
| C3 | O4 | C5 | C6 | 85.7° | 159.3° |
| O4 | C3 | S7 | C11 | 88.9° | 69.6° |
| O4 | C3 | C2 | H2 | 98.6° | 94.7° |
| C3 | O4 | C5 | H5 | 154.4° | 78.3° |
| S7 | C3 | O4 | C5 | 111.6° | 159.3° |
| C3 | S7 | C11 | C27 | 167.5° | 180.0° |
| C3 | S7 | C11 | C31 | 11.5° | 0.2° |
| S7 | C3 | C2 | H2 | 21.9° | 24.1° |
| O4 | C5 | C6 | H5 | 123.3° | 122.3° |
| O4 | C5 | C6 | C10 | 134.7° | 9.6° |
| O4 | C5 | C1 | H1 | 167.7° | 94.7° |
| C5 | O4 | C3 | H3 | 129.5° | 78.4° |
| O4 | C5 | C6 | H6 | 45.3° | 170.4° |
| C5 | C6 | C10 | H6 | 180.0° | 180.0° |
| C5 | C6 | C10 | C12 | 179.1° | 180.0° |
| C6 | C5 | C1 | H1 | 50.7° | 24.1° |
| C5 | C6 | C10 | H10 | 0.9° | 0.0° |
| C6 | C10 | C12 | H10 | 180.0° | 180.0° |
| C6 | C10 | C12 | N13 | 176.7° | 125.0° |
| C10 | C6 | C5 | H5 | 11.4° | 112.7° |
| C6 | C10 | C12 | H12 | 56.7° | 115.1° |
| C6 | C10 | C12 | H12A | 63.3° | 5.0° |
| S7 | C11 | C27 | C31 | 179.0° | 179.8° |
| S7 | C11 | C27 | C28 | 178.6° | 180.0° |
| S7 | C11 | C31 | C30 | 179.3° | 179.7° |
| C11 | S7 | C3 | H3 | 32.1° | 52.7° |
| S7 | C11 | C27 | H27 | 1.5° | 0.1° |
| S7 | C11 | C31 | H31 | 0.6° | 0.1° |
| C10 | C12 | N13 | H12 | 120.0° | 119.9° |
| C10 | C12 | N13 | H12A | 120.0° | 120.1° |
| C10 | C12 | N13 | C14 | 147.4° | 180.0° |
| C12 | C10 | C6 | H6 | 0.9° | 0.0° |
| C10 | C12 | H12 | H12A | 118.7° | 120.1° |
| C10 | C12 | N13 | HN13 | 32.6° | 0.1° |
| C11 | C27 | C28 | H27 | 180.0° | 179.9° |
| C11 | C27 | C28 | N29 | 0.9° | 0.0° |
| C27 | C11 | C31 | C30 | 0.3° | 0.5° |
| C11 | C27 | C28 | H28 | 179.1° | 179.9° |
| C27 | C11 | C31 | H31 | 179.6° | 179.7° |
| C31 | C11 | C27 | C28 | 0.5° | 0.2° |
| C11 | C31 | C30 | N29 | 0.9° | 0.5° |
| C11 | C31 | C30 | H31 | 180.0° | 179.8° |
| C31 | C11 | C27 | H27 | 179.5° | 179.7° |
| C11 | C31 | C30 | H30 | 179.1° | 179.7° |
| C12 | N13 | C14 | HN13 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 172.4° | 180.0° |
| C12 | N13 | C14 | O24 | 6.7° | 0.1° |
| N13 | C12 | C10 | H10 | 3.3° | 54.9° |
| N13 | C12 | H12 | H12A | 118.7° | 120.0° |
| N13 | C14 | C15 | O24 | 179.1° | 179.9° |
| N13 | C14 | C15 | C16 | 12.4° | 179.9° |
| N13 | C14 | C15 | C20 | 166.0° | 0.3° |
| C14 | N13 | C12 | H12 | 27.4° | 60.1° |
| C14 | N13 | C12 | H12A | 92.6° | 59.9° |
| C14 | C15 | C16 | C20 | 178.4° | 179.8° |
| C14 | C15 | C16 | C17 | 178.3° | 180.0° |
| C14 | C15 | C16 | O22 | 2.5° | 0.0° |
| C14 | C15 | C20 | C19 | 179.0° | 179.8° |
| C15 | C14 | N13 | HN13 | 7.6° | 0.1° |
| C14 | C15 | C20 | H20 | 1.0° | 0.1° |
| O24 | C14 | C15 | C16 | 168.5° | 0.0° |
| O24 | C14 | C15 | C20 | 13.1° | 179.8° |
| O24 | C14 | N13 | HN13 | 173.3° | 180.0° |
| C15 | C16 | C17 | O22 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.0° |
| C15 | C16 | C17 | O23 | 179.9° | 180.0° |
| C16 | C15 | C20 | C19 | 0.6° | 0.5° |
| C16 | C15 | C20 | H20 | 179.5° | 179.7° |
| C15 | C16 | O22 | HO22 | 180.0° | 90.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.2° |
| C20 | C15 | C16 | O22 | 179.1° | 179.8° |
| C15 | C20 | C19 | C18 | 0.3° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C15 | C20 | C19 | N21 | 178.6° | 179.7° |
| C16 | C17 | C18 | O23 | 178.4° | 180.0° |
| C16 | C17 | C18 | C19 | 2.4° | 0.0° |
| C16 | C17 | C18 | H18 | 177.6° | 179.9° |
| C17 | C16 | O22 | HO22 | 0.8° | 90.0° |
| C16 | C17 | O23 | HO23 | 180.0° | 90.0° |
| O22 | C16 | C17 | C18 | 177.6° | 180.0° |
| O22 | C16 | C17 | O23 | 0.8° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.7° | 0.3° |
| C17 | C18 | C19 | N21 | 180.0° | 179.9° |
| C18 | C17 | O23 | HO23 | 1.5° | 90.0° |
| O23 | C17 | C18 | C19 | 179.2° | 180.0° |
| O23 | C17 | C18 | H18 | 0.9° | 0.1° |
| C18 | C19 | C20 | N21 | 178.4° | 179.8° |
| C18 | C19 | N21 | O25 | 7.6° | 0.0° |
| C18 | C19 | N21 | O26 | 174.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.7° | 179.6° |
| C20 | C19 | N21 | O25 | 170.7° | 179.7° |
| C20 | C19 | N21 | O26 | 7.6° | 0.2° |
| C20 | C19 | C18 | H18 | 178.3° | 179.8° |
| C19 | N21 | O25 | O26 | 178.3° | 179.9° |
| N21 | C19 | C18 | H18 | 0.1° | 0.1° |
| N21 | C19 | C20 | H20 | 1.3° | 0.1° |
| C27 | C28 | N29 | H28 | 180.0° | 180.0° |
| C27 | C28 | N29 | C30 | 0.4° | 0.0° |
| C28 | N29 | C30 | C31 | 0.5° | 0.3° |
| N29 | C28 | C27 | H27 | 179.1° | 180.0° |
| C28 | N29 | C30 | H30 | 179.5° | 180.0° |
| N29 | C30 | C31 | H30 | 180.0° | 179.8° |
| C30 | N29 | C28 | H28 | 179.6° | 180.0° |
| N29 | C30 | C31 | H31 | 179.1° | 179.7° |
| H1 | C1 | C2 | H2 | 41.9° | 0.0° |
| H1 | C1 | C5 | H5 | 69.2° | 146.5° |
| H1 | C1 | O8 | HO8 | 53.2° | 61.3° |
| H2 | C2 | C3 | H3 | 140.7° | 146.4° |
| H2 | C2 | O9 | HO9 | 59.1° | 57.3° |
| H5 | C5 | C6 | H6 | 168.6° | 67.3° |
| H6 | C6 | C10 | H10 | 179.1° | 180.0° |
| H10 | C10 | C12 | H12 | 123.3° | 65.0° |
| H10 | C10 | C12 | H12A | 116.8° | 175.0° |
| H12 | C12 | N13 | HN13 | 152.6° | 120.0° |
| H12A | C12 | N13 | HN13 | 87.4° | 120.0° |
| H27 | C27 | C28 | H28 | 0.9° | 0.0° |
| H30 | C30 | C31 | H31 | 0.9° | 0.1° |
