869
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C31 | sing | 1.43Å | 1.44Å | |
| O30 | C29 | sing | 1.36Å | 1.43Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.39Å | 1.37Å | Aromatic |
| C26 | C6 | sing | 1.48Å | 1.14Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | doub | 1.39Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.42Å | |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C8 | sing | 1.48Å | 1.62Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | S11 | sing | 1.76Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C9 | C15 | doub | 1.39Å | 1.33Å | Aromatic |
| C9 | C18 | sing | 1.42Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.30Å | |
| C15 | N16 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | O19 | sing | 1.35Å | 1.37Å | |
| C18 | N17 | doub | 1.30Å | 1.33Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N16 | N17 | sing | 1.40Å | 1.50Å | Aromatic |
| N16 | C20 | sing | 1.46Å | 1.58Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C8 | O10 | doub | 1.22Å | 1.33Å | |
| S11 | O13 | doub | 1.42Å | 1.22Å | |
| S11 | O12 | doub | 1.42Å | 1.37Å | |
| S11 | C14 | sing | 1.81Å | 1.20Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.48Å | |
| C20 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | O30 | C29 | 104.8° | 117.0° |
| O30 | C31 | H311 | 109.5° | 109.5° |
| O30 | C31 | H312 | 109.4° | 109.5° |
| O30 | C31 | H313 | 109.5° | 109.5° |
| O30 | C29 | C24 | 126.3° | 119.9° |
| O30 | C29 | C28 | 112.7° | 119.9° |
| H311 | C31 | H312 | 109.4° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.4° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| C25 | C24 | C29 | 120.2° | 120.1° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | C26 | 116.9° | 119.9° |
| C24 | C25 | H25 | 121.5° | 120.0° |
| C29 | C24 | H24 | 119.9° | 120.0° |
| C24 | C29 | C28 | 120.9° | 120.1° |
| C26 | C25 | H25 | 121.6° | 120.1° |
| C25 | C26 | C27 | 124.6° | 119.9° |
| C25 | C26 | C6 | 99.3° | 120.0° |
| C27 | C26 | C6 | 136.1° | 120.0° |
| C26 | C27 | C28 | 117.4° | 119.9° |
| C26 | C27 | H27 | 121.3° | 120.0° |
| C26 | C6 | C1 | 130.7° | 120.0° |
| C26 | C6 | C5 | 107.7° | 120.1° |
| C28 | C27 | H27 | 121.3° | 120.1° |
| C27 | C28 | C29 | 119.9° | 120.1° |
| C27 | C28 | H28 | 120.0° | 119.9° |
| C29 | C28 | H28 | 120.0° | 120.0° |
| C2 | C1 | C6 | 122.9° | 119.7° |
| C2 | C1 | C7 | 117.1° | 120.2° |
| C1 | C2 | C3 | 113.9° | 119.8° |
| C1 | C2 | C8 | 132.0° | 120.1° |
| C6 | C1 | C7 | 120.0° | 120.1° |
| C1 | C6 | C5 | 121.5° | 119.9° |
| C1 | C7 | H71 | 109.5° | 109.5° |
| C1 | C7 | H72 | 109.4° | 109.5° |
| C1 | C7 | H73 | 109.5° | 109.5° |
| C3 | C2 | C8 | 112.2° | 120.1° |
| C2 | C3 | C4 | 124.5° | 120.1° |
| C2 | C3 | H3 | 117.8° | 119.9° |
| C2 | C8 | C9 | 111.7° | 120.0° |
| C2 | C8 | O10 | 113.2° | 120.0° |
| C4 | C3 | H3 | 117.8° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.3° |
| C3 | C4 | H4 | 119.3° | 119.9° |
| C5 | C4 | H4 | 119.3° | 119.9° |
| C4 | C5 | C6 | 115.9° | 120.2° |
| C4 | C5 | S11 | 115.1° | 119.9° |
| C6 | C5 | S11 | 128.6° | 119.9° |
| C5 | S11 | O13 | 107.3° | 104.3° |
| C5 | S11 | O12 | 113.5° | 104.3° |
| C5 | S11 | C14 | 122.6° | 104.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.4° | 109.4° |
| H72 | C7 | H73 | 109.5° | 109.4° |
| C15 | C9 | C18 | 120.6° | 106.9° |
| C15 | C9 | C8 | 93.2° | 126.5° |
| C9 | C15 | N16 | 101.8° | 107.2° |
| C9 | C15 | O19 | 138.6° | 126.4° |
| C18 | C9 | C8 | 146.1° | 126.5° |
| C9 | C18 | N17 | 100.8° | 108.1° |
| C9 | C18 | H18 | 129.6° | 126.0° |
| C9 | C8 | O10 | 132.3° | 120.0° |
| N16 | C15 | O19 | 119.7° | 126.4° |
| C15 | N16 | N17 | 107.8° | 108.5° |
| C15 | N16 | C20 | 140.8° | 125.7° |
| C15 | O19 | H19 | 109.5° | 114.0° |
| N17 | C18 | H18 | 129.6° | 125.9° |
| C18 | N17 | N16 | 109.0° | 109.2° |
| N17 | N16 | C20 | 110.7° | 125.7° |
| N16 | C20 | C21 | 104.0° | 109.4° |
| N16 | C20 | C22 | 113.5° | 109.5° |
| N16 | C20 | C23 | 117.4° | 109.5° |
| O13 | S11 | O12 | 105.2° | 121.0° |
| O13 | S11 | C14 | 104.1° | 110.6° |
| O12 | S11 | C14 | 102.7° | 110.5° |
| S11 | C14 | H141 | 109.5° | 109.4° |
| S11 | C14 | H142 | 109.5° | 109.5° |
| S11 | C14 | H143 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| C21 | C20 | C22 | 114.4° | 109.5° |
| C21 | C20 | C23 | 102.3° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.4° | 109.4° |
| C20 | C21 | H213 | 109.4° | 109.5° |
| C22 | C20 | C23 | 105.0° | 109.5° |
| C20 | C22 | H221 | 109.5° | 109.4° |
| C20 | C22 | H222 | 109.5° | 109.5° |
| C20 | C22 | H223 | 109.5° | 109.5° |
| C20 | C23 | H231 | 109.5° | 109.5° |
| C20 | C23 | H232 | 109.5° | 109.5° |
| C20 | C23 | H233 | 109.4° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.4° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.4° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C31 | H311 | H312 | 120.0° | 120.0° |
| O30 | C31 | H311 | H313 | 120.0° | 120.0° |
| O30 | C31 | H312 | H313 | 120.0° | 120.0° |
| C31 | O30 | C29 | C24 | 147.9° | 180.0° |
| C31 | O30 | C29 | C28 | 31.0° | 0.1° |
| C29 | O30 | C31 | H311 | 21.4° | 60.1° |
| C29 | O30 | C31 | H312 | 141.4° | 59.9° |
| C29 | O30 | C31 | H313 | 98.6° | 180.0° |
| O30 | C29 | C24 | C25 | 179.4° | 180.0° |
| O30 | C29 | C24 | C28 | 178.8° | 179.9° |
| O30 | C29 | C24 | H24 | 0.6° | 0.3° |
| O30 | C29 | C28 | C27 | 178.9° | 180.0° |
| O30 | C29 | C28 | H28 | 1.1° | 0.1° |
| H311 | C31 | H312 | H313 | 120.0° | 120.0° |
| C25 | C24 | C29 | H24 | 180.0° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 1.0° | 0.1° |
| C24 | C25 | C26 | C6 | 178.1° | 180.0° |
| C25 | C24 | C29 | C28 | 0.6° | 0.1° |
| C29 | C24 | C25 | C26 | 0.2° | 0.0° |
| C29 | C24 | C25 | H25 | 179.8° | 180.0° |
| C24 | C29 | C28 | C27 | 0.0° | 0.1° |
| C24 | C29 | C28 | H28 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 179.8° | 179.7° |
| H24 | C24 | C25 | H25 | 0.2° | 0.3° |
| H24 | C24 | C29 | C28 | 179.4° | 179.8° |
| C25 | C26 | C27 | C6 | 178.6° | 179.9° |
| C25 | C26 | C27 | C28 | 1.6° | 0.1° |
| C25 | C26 | C27 | H27 | 178.4° | 180.0° |
| C25 | C26 | C6 | C1 | 61.4° | 75.6° |
| C25 | C26 | C6 | C5 | 122.1° | 104.4° |
| H25 | C25 | C26 | C27 | 179.0° | 180.0° |
| H25 | C25 | C26 | C6 | 1.9° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 1.1° | 0.0° |
| C26 | C27 | C28 | H28 | 178.9° | 179.9° |
| C27 | C26 | C6 | C1 | 117.4° | 104.4° |
| C27 | C26 | C6 | C5 | 59.1° | 75.5° |
| C6 | C26 | C27 | C28 | 177.0° | 180.0° |
| C6 | C26 | C27 | H27 | 3.0° | 0.1° |
| C26 | C6 | C1 | C2 | 177.5° | 180.0° |
| C26 | C6 | C1 | C5 | 176.1° | 180.0° |
| C26 | C6 | C1 | C7 | 3.5° | 0.3° |
| C26 | C6 | C5 | C4 | 175.8° | 180.0° |
| C26 | C6 | C5 | S11 | 3.2° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| H27 | C27 | C28 | C29 | 178.9° | 179.9° |
| H27 | C27 | C28 | H28 | 1.1° | 0.0° |
| C2 | C1 | C6 | C7 | 179.0° | 179.6° |
| C1 | C2 | C3 | C8 | 166.3° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C7 | H71 | 149.0° | 95.0° |
| C2 | C1 | C7 | H72 | 91.0° | 144.9° |
| C2 | C1 | C7 | H73 | 29.0° | 25.0° |
| C1 | C2 | C8 | C9 | 86.5° | 75.7° |
| C1 | C2 | C8 | O10 | 76.9° | 104.2° |
| C6 | C1 | C2 | C3 | 1.9° | 0.1° |
| C6 | C1 | C2 | C8 | 164.7° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.0° |
| C1 | C6 | C5 | S11 | 173.8° | 179.9° |
| C6 | C1 | C7 | H71 | 32.0° | 85.4° |
| C6 | C1 | C7 | H72 | 88.0° | 34.7° |
| C6 | C1 | C7 | H73 | 152.0° | 154.7° |
| C7 | C1 | C2 | C3 | 179.2° | 179.7° |
| C7 | C1 | C2 | C8 | 16.3° | 0.4° |
| C7 | C1 | C6 | C5 | 179.6° | 179.7° |
| C1 | C7 | H71 | H72 | 120.0° | 120.1° |
| C1 | C7 | H71 | H73 | 120.0° | 120.0° |
| C1 | C7 | H72 | H73 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.7° | 0.1° |
| C2 | C3 | C4 | H4 | 177.3° | 180.0° |
| C3 | C2 | C8 | C9 | 76.6° | 104.2° |
| C3 | C2 | C8 | O10 | 120.0° | 75.8° |
| C8 | C2 | C3 | C4 | 166.2° | 179.9° |
| C8 | C2 | C3 | H3 | 13.8° | 0.1° |
| C2 | C8 | C9 | C15 | 158.3° | 175.5° |
| C2 | C8 | C9 | C18 | 25.5° | 4.2° |
| C2 | C8 | C9 | O10 | 159.2° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 3.0° | 0.1° |
| C3 | C4 | C5 | S11 | 176.7° | 180.0° |
| H3 | C3 | C4 | C5 | 177.3° | 179.9° |
| H3 | C3 | C4 | H4 | 2.6° | 0.0° |
| C4 | C5 | C6 | S11 | 172.7° | 179.9° |
| C4 | C5 | S11 | O13 | 33.9° | 1.0° |
| C4 | C5 | S11 | O12 | 149.7° | 128.8° |
| C4 | C5 | S11 | C14 | 86.1° | 115.1° |
| H4 | C4 | C5 | C6 | 177.0° | 180.0° |
| H4 | C4 | C5 | S11 | 3.3° | 0.1° |
| C6 | C5 | S11 | O13 | 138.8° | 179.1° |
| C6 | C5 | S11 | O12 | 23.0° | 51.3° |
| C6 | C5 | S11 | C14 | 101.2° | 64.8° |
| C5 | S11 | O13 | O12 | 121.1° | 116.7° |
| C5 | S11 | O13 | C14 | 131.3° | 111.8° |
| C5 | S11 | O12 | C14 | 134.4° | 111.8° |
| C5 | S11 | C14 | H141 | 113.7° | 64.7° |
| C5 | S11 | C14 | H142 | 126.3° | 175.3° |
| C5 | S11 | C14 | H143 | 6.3° | 55.3° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| C15 | C9 | C18 | C8 | 175.6° | 179.8° |
| C9 | C15 | N16 | O19 | 179.0° | 179.9° |
| C15 | C9 | C18 | N17 | 0.6° | 0.0° |
| C15 | C9 | C18 | H18 | 179.4° | 180.0° |
| C9 | C15 | N16 | N17 | 0.4° | 0.0° |
| C9 | C15 | N16 | C20 | 168.8° | 180.0° |
| C9 | C15 | O19 | H19 | 84.4° | 90.0° |
| C15 | C9 | C8 | O10 | 0.9° | 4.6° |
| C18 | C9 | C15 | N16 | 0.7° | 0.0° |
| C18 | C9 | C15 | O19 | 179.4° | 179.9° |
| C9 | C18 | N17 | H18 | 180.0° | 179.9° |
| C9 | C18 | N17 | N16 | 0.3° | 0.0° |
| C18 | C9 | C8 | O10 | 175.3° | 175.7° |
| C8 | C9 | C15 | N16 | 178.2° | 179.7° |
| C8 | C9 | C15 | O19 | 3.1° | 0.3° |
| C8 | C9 | C18 | N17 | 176.2° | 179.7° |
| C8 | C9 | C18 | H18 | 3.8° | 0.2° |
| C15 | N16 | N17 | C18 | 0.0° | 0.0° |
| C15 | N16 | N17 | C20 | 172.7° | 179.9° |
| N16 | C15 | O19 | H19 | 94.2° | 90.0° |
| C15 | N16 | C20 | C21 | 82.7° | 60.0° |
| C15 | N16 | C20 | C22 | 42.3° | 180.0° |
| C15 | N16 | C20 | C23 | 165.2° | 60.0° |
| O19 | C15 | N16 | N17 | 179.4° | 179.9° |
| O19 | C15 | N16 | C20 | 10.3° | 0.0° |
| C18 | N17 | N16 | C20 | 172.7° | 179.9° |
| H18 | C18 | N17 | N16 | 179.7° | 179.9° |
| N17 | N16 | C20 | C21 | 86.2° | 120.1° |
| N17 | N16 | C20 | C22 | 148.8° | 0.1° |
| N17 | N16 | C20 | C23 | 25.9° | 119.9° |
| N16 | C20 | C21 | C22 | 124.4° | 120.0° |
| N16 | C20 | C21 | C23 | 122.6° | 120.0° |
| N16 | C20 | C22 | C23 | 129.5° | 120.1° |
| N16 | C20 | C21 | H211 | 163.3° | 60.0° |
| N16 | C20 | C21 | H212 | 43.3° | 180.0° |
| N16 | C20 | C21 | H213 | 76.7° | 60.0° |
| N16 | C20 | C22 | H221 | 101.9° | 60.0° |
| N16 | C20 | C22 | H222 | 18.1° | 180.0° |
| N16 | C20 | C22 | H223 | 138.1° | 59.9° |
| N16 | C20 | C23 | H231 | 67.6° | 60.0° |
| N16 | C20 | C23 | H232 | 52.5° | 180.0° |
| N16 | C20 | C23 | H233 | 172.5° | 59.9° |
| O13 | S11 | O12 | C14 | 108.6° | 131.5° |
| O13 | S11 | C14 | H141 | 124.7° | 47.0° |
| O13 | S11 | C14 | H142 | 4.7° | 73.0° |
| O13 | S11 | C14 | H143 | 115.3° | 167.0° |
| O12 | S11 | C14 | H141 | 15.3° | 176.3° |
| O12 | S11 | C14 | H142 | 104.7° | 63.7° |
| O12 | S11 | C14 | H143 | 135.3° | 56.3° |
| S11 | C14 | H141 | H142 | 120.0° | 120.0° |
| S11 | C14 | H141 | H143 | 120.0° | 120.0° |
| S11 | C14 | H142 | H143 | 120.0° | 120.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| C21 | C20 | C22 | C23 | 111.4° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C20 | C22 | H221 | 17.2° | 179.9° |
| C21 | C20 | C22 | H222 | 137.2° | 60.0° |
| C21 | C20 | C22 | H223 | 102.8° | 60.0° |
| C21 | C20 | C23 | H231 | 179.4° | 60.0° |
| C21 | C20 | C23 | H232 | 60.5° | 60.0° |
| C21 | C20 | C23 | H233 | 59.5° | 179.9° |
| C22 | C20 | C21 | H211 | 72.3° | 60.0° |
| C22 | C20 | C21 | H212 | 167.7° | 60.0° |
| C22 | C20 | C21 | H213 | 47.7° | 180.0° |
| C20 | C22 | H221 | H222 | 120.0° | 120.0° |
| C20 | C22 | H221 | H223 | 120.0° | 119.9° |
| C20 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | C20 | C23 | H231 | 59.6° | 180.0° |
| C22 | C20 | C23 | H232 | 179.7° | 60.0° |
| C22 | C20 | C23 | H233 | 60.3° | 60.1° |
| C23 | C20 | C21 | H211 | 40.7° | 180.0° |
| C23 | C20 | C21 | H212 | 79.3° | 60.0° |
| C23 | C20 | C21 | H213 | 160.7° | 60.0° |
| C23 | C20 | C22 | H221 | 128.6° | 60.1° |
| C23 | C20 | C22 | H222 | 111.4° | 60.0° |
| C23 | C20 | C22 | H223 | 8.6° | 180.0° |
| C20 | C23 | H231 | H232 | 120.0° | 120.0° |
| C20 | C23 | H231 | H233 | 120.0° | 119.9° |
| C20 | C23 | H232 | H233 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
