88A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.48Å | |
| S | O1 | doub | 1.42Å | 1.47Å | |
| S | C1 | sing | 1.81Å | 1.84Å | |
| S | C21 | sing | 1.76Å | 1.79Å | |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C2 | sing | 1.48Å | 1.47Å | |
| C2 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.31Å | Aromatic |
| C7 | N4 | sing | 1.39Å | 1.38Å | |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| N4 | C8 | sing | 1.40Å | 1.34Å | |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N5 | sing | 1.40Å | 1.37Å | |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N5 | C17 | sing | 1.47Å | 1.48Å | |
| N5 | C14 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C15 | sing | 1.43Å | 1.44Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | HB | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O1 | 117.9° | 121.1° |
| O2 | S | C1 | 107.2° | 110.5° |
| O2 | S | C21 | 109.6° | 104.3° |
| O1 | S | C1 | 108.5° | 110.5° |
| O1 | S | C21 | 109.7° | 104.3° |
| C1 | S | C21 | 102.8° | 104.4° |
| S | C1 | H11C | 109.5° | 109.5° |
| S | C1 | H12C | 109.5° | 109.4° |
| S | C1 | H13C | 109.5° | 109.5° |
| S | C21 | C20 | 121.1° | 119.9° |
| S | C21 | C22 | 118.7° | 119.8° |
| C20 | C21 | C22 | 120.1° | 120.3° |
| C21 | C20 | C19 | 119.3° | 120.1° |
| C21 | C20 | H20 | 120.4° | 120.0° |
| C21 | C22 | C23 | 120.3° | 120.1° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C20 | C19 | C18 | 121.5° | 119.8° |
| C19 | C20 | H20 | 120.4° | 119.9° |
| C20 | C19 | H19 | 119.2° | 120.1° |
| C19 | C18 | C23 | 117.5° | 119.7° |
| C19 | C18 | C2 | 122.5° | 120.1° |
| C18 | C19 | H19 | 119.3° | 120.1° |
| C22 | C23 | C18 | 121.3° | 119.9° |
| C23 | C22 | H22 | 119.9° | 119.9° |
| C22 | C23 | H23 | 119.3° | 120.0° |
| C23 | C18 | C2 | 120.0° | 120.1° |
| C18 | C23 | H23 | 119.3° | 120.1° |
| C18 | C2 | C6 | 119.5° | 120.6° |
| C18 | C2 | C3 | 123.2° | 120.5° |
| C6 | C2 | C3 | 117.3° | 118.9° |
| C2 | C6 | N3 | 133.4° | 132.7° |
| C2 | C6 | N1 | 117.8° | 119.7° |
| C2 | C3 | C4 | 122.3° | 119.3° |
| C2 | C3 | H3 | 118.9° | 120.3° |
| N3 | C6 | N1 | 108.8° | 107.6° |
| C6 | N3 | C7 | 102.1° | 109.7° |
| C6 | N1 | N2 | 110.0° | 106.3° |
| C6 | N1 | C5 | 124.9° | 120.7° |
| N3 | C7 | N2 | 118.7° | 109.3° |
| N3 | C7 | N4 | 120.1° | 125.3° |
| N2 | C7 | N4 | 121.2° | 125.3° |
| C7 | N2 | N1 | 100.3° | 107.1° |
| C7 | N4 | C8 | 134.5° | 120.0° |
| C7 | N4 | H4 | 112.8° | 119.9° |
| N2 | N1 | C5 | 125.0° | 133.0° |
| N1 | C5 | C4 | 118.8° | 121.1° |
| N1 | C5 | H5 | 120.6° | 119.5° |
| C5 | C4 | C3 | 118.8° | 120.3° |
| C4 | C5 | H5 | 120.6° | 119.5° |
| C5 | C4 | HB | 120.6° | 119.9° |
| C4 | C3 | H3 | 118.9° | 120.4° |
| C3 | C4 | HB | 120.6° | 119.8° |
| N4 | C8 | C13 | 122.9° | 120.0° |
| N4 | C8 | C9 | 118.8° | 120.0° |
| C8 | N4 | H4 | 112.7° | 120.0° |
| C13 | C8 | C9 | 118.3° | 120.0° |
| C8 | C13 | C12 | 120.5° | 120.0° |
| C8 | C13 | H13 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C13 | C12 | C11 | 121.9° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.1° | 120.0° |
| C12 | C11 | C10 | 117.1° | 120.0° |
| C12 | C11 | N5 | 119.5° | 120.0° |
| C11 | C12 | H12 | 119.0° | 120.0° |
| C10 | C11 | N5 | 123.5° | 120.0° |
| C11 | C10 | C9 | 121.5° | 120.0° |
| C11 | C10 | H10 | 119.3° | 120.0° |
| C11 | N5 | C17 | 123.1° | 111.0° |
| C11 | N5 | C14 | 126.0° | 111.0° |
| C10 | C9 | H9 | 119.6° | 119.9° |
| C9 | C10 | H10 | 119.2° | 120.1° |
| C17 | N5 | C14 | 110.8° | 110.7° |
| N5 | C17 | C16 | 113.2° | 109.3° |
| N5 | C17 | H171 | 108.5° | 109.5° |
| N5 | C17 | H172 | 108.5° | 109.5° |
| N5 | C14 | C15 | 109.9° | 109.3° |
| N5 | C14 | H141 | 109.4° | 109.5° |
| N5 | C14 | H142 | 109.3° | 109.5° |
| C17 | C16 | O3 | 108.2° | 109.3° |
| C16 | C17 | H171 | 108.5° | 109.5° |
| C16 | C17 | H172 | 108.5° | 109.5° |
| C17 | C16 | H161 | 109.8° | 109.5° |
| C17 | C16 | H162 | 109.8° | 109.5° |
| C16 | O3 | C15 | 112.5° | 113.7° |
| O3 | C16 | H161 | 109.8° | 109.5° |
| O3 | C16 | H162 | 109.8° | 109.5° |
| O3 | C15 | C14 | 112.8° | 109.2° |
| O3 | C15 | H151 | 108.6° | 109.5° |
| O3 | C15 | H152 | 108.7° | 109.5° |
| C15 | C14 | H141 | 109.4° | 109.5° |
| C15 | C14 | H142 | 109.4° | 109.5° |
| C14 | C15 | H151 | 108.6° | 109.5° |
| C14 | C15 | H152 | 108.6° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O1 | C1 | 122.1° | 131.5° |
| O2 | S | O1 | C21 | 126.4° | 116.8° |
| O2 | S | C1 | C21 | 115.5° | 111.6° |
| O2 | S | C21 | C20 | 4.4° | 26.0° |
| O2 | S | C21 | C22 | 173.5° | 153.7° |
| O2 | S | C1 | H11C | 180.0° | 51.6° |
| O2 | S | C1 | H12C | 60.0° | 171.6° |
| O2 | S | C1 | H13C | 60.0° | 68.4° |
| O1 | S | C1 | C21 | 116.1° | 111.6° |
| O1 | S | C21 | C20 | 126.5° | 153.9° |
| O1 | S | C21 | C22 | 55.6° | 25.8° |
| O1 | S | C1 | H11C | 51.6° | 171.6° |
| O1 | S | C1 | H12C | 68.4° | 51.6° |
| O1 | S | C1 | H13C | 171.7° | 68.3° |
| C1 | S | C21 | C20 | 118.2° | 90.0° |
| C1 | S | C21 | C22 | 59.7° | 90.3° |
| S | C1 | H11C | H12C | 120.0° | 120.0° |
| S | C1 | H11C | H13C | 120.0° | 120.0° |
| S | C1 | H12C | H13C | 120.0° | 120.0° |
| S | C21 | C20 | C22 | 177.9° | 179.7° |
| S | C21 | C20 | C19 | 179.1° | 180.0° |
| S | C21 | C22 | C23 | 179.0° | 179.9° |
| C21 | S | C1 | H11C | 64.5° | 60.0° |
| C21 | S | C1 | H12C | 175.5° | 60.0° |
| C21 | S | C1 | H13C | 55.5° | 180.0° |
| S | C21 | C20 | H20 | 0.9° | 0.1° |
| S | C21 | C22 | H22 | 1.0° | 0.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 1.1° | 0.0° |
| C20 | C21 | C22 | C23 | 1.0° | 0.2° |
| C20 | C21 | C22 | H22 | 179.0° | 179.7° |
| C21 | C20 | C19 | H19 | 178.9° | 180.0° |
| C22 | C21 | C20 | C19 | 1.2° | 0.3° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C18 | 0.7° | 0.1° |
| C22 | C21 | C20 | H20 | 178.8° | 179.8° |
| C21 | C22 | C23 | H23 | 179.3° | 180.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.8° | 0.3° |
| C20 | C19 | C18 | C2 | 179.6° | 180.0° |
| C19 | C18 | C23 | C22 | 0.6° | 0.3° |
| C19 | C18 | C23 | C2 | 178.8° | 179.8° |
| C19 | C18 | C2 | C6 | 30.7° | 115.0° |
| C19 | C18 | C2 | C3 | 150.8° | 64.7° |
| C18 | C19 | C20 | H20 | 178.9° | 180.0° |
| C19 | C18 | C23 | H23 | 179.4° | 179.7° |
| C22 | C23 | C18 | H23 | 180.0° | 180.0° |
| C22 | C23 | C18 | C2 | 179.4° | 179.9° |
| C23 | C18 | C2 | C6 | 150.5° | 65.3° |
| C23 | C18 | C2 | C3 | 28.0° | 115.0° |
| C18 | C23 | C22 | H22 | 179.3° | 180.0° |
| C23 | C18 | C19 | H19 | 179.2° | 179.7° |
| C18 | C2 | C6 | C3 | 178.6° | 179.7° |
| C18 | C2 | C6 | N3 | 2.0° | 0.0° |
| C18 | C2 | C6 | N1 | 179.8° | 180.0° |
| C18 | C2 | C3 | C4 | 179.2° | 179.8° |
| C2 | C18 | C19 | H19 | 0.4° | 0.0° |
| C2 | C18 | C23 | H23 | 0.6° | 0.0° |
| C18 | C2 | C3 | H3 | 0.8° | 0.0° |
| C2 | C6 | N3 | N1 | 178.3° | 180.0° |
| C2 | C6 | N3 | C7 | 179.2° | 180.0° |
| C2 | C6 | N1 | N2 | 178.9° | 180.0° |
| C2 | C6 | N1 | C5 | 1.1° | 0.0° |
| C6 | C2 | C3 | C4 | 0.7° | 0.5° |
| C6 | C2 | C3 | H3 | 179.3° | 179.7° |
| C3 | C2 | C6 | N3 | 179.4° | 179.7° |
| C3 | C2 | C6 | N1 | 1.2° | 0.3° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | HB | 180.0° | 179.8° |
| C6 | N3 | C7 | N2 | 1.3° | 0.1° |
| C6 | N3 | C7 | N4 | 179.8° | 180.0° |
| N3 | C6 | N1 | N2 | 0.3° | 0.0° |
| N3 | C6 | N1 | C5 | 179.7° | 180.0° |
| N1 | C6 | N3 | C7 | 0.9° | 0.0° |
| C6 | N1 | N2 | C7 | 0.4° | 0.1° |
| C6 | N1 | N2 | C5 | 180.0° | 179.9° |
| C6 | N1 | C5 | C4 | 0.4° | 0.0° |
| C6 | N1 | C5 | H5 | 179.6° | 180.0° |
| N3 | C7 | N2 | N4 | 178.5° | 180.0° |
| N3 | C7 | N2 | N1 | 1.1° | 0.1° |
| N3 | C7 | N4 | C8 | 7.9° | 174.3° |
| N3 | C7 | N4 | H4 | 172.1° | 5.7° |
| C7 | N2 | N1 | C5 | 179.5° | 180.0° |
| N2 | C7 | N4 | C8 | 170.5° | 5.6° |
| N2 | C7 | N4 | H4 | 9.5° | 174.4° |
| N4 | C7 | N2 | N1 | 179.6° | 180.0° |
| C7 | N4 | C8 | H4 | 180.0° | 180.0° |
| C7 | N4 | C8 | C13 | 8.2° | 154.6° |
| C7 | N4 | C8 | C9 | 169.7° | 25.7° |
| N2 | N1 | C5 | C4 | 179.6° | 179.9° |
| N2 | N1 | C5 | H5 | 0.4° | 0.1° |
| N1 | C5 | C4 | H5 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 0.2° | 0.2° |
| N1 | C5 | C4 | HB | 179.8° | 180.0° |
| C5 | C4 | C3 | HB | 180.0° | 179.7° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| N4 | C8 | C13 | C9 | 177.9° | 179.8° |
| N4 | C8 | C13 | C12 | 179.5° | 180.0° |
| N4 | C8 | C9 | C10 | 178.8° | 179.7° |
| N4 | C8 | C13 | H13 | 0.5° | 0.0° |
| N4 | C8 | C9 | H9 | 1.2° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 1.5° | 0.1° |
| C13 | C8 | C9 | C10 | 0.9° | 0.5° |
| C13 | C8 | N4 | H4 | 171.8° | 25.4° |
| C13 | C8 | C9 | H9 | 179.2° | 179.7° |
| C8 | C13 | C12 | H12 | 178.5° | 179.9° |
| C9 | C8 | C13 | C12 | 1.6° | 0.2° |
| C8 | C9 | C10 | C11 | 0.0° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C8 | N4 | H4 | 10.3° | 154.3° |
| C9 | C8 | C13 | H13 | 178.4° | 179.8° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.6° | 0.1° |
| C13 | C12 | C11 | N5 | 179.1° | 180.0° |
| C12 | C11 | C10 | N5 | 179.7° | 179.9° |
| C12 | C11 | C10 | C9 | 0.2° | 0.2° |
| C12 | C11 | N5 | C17 | 16.6° | 180.0° |
| C12 | C11 | N5 | C14 | 162.4° | 56.3° |
| C11 | C12 | C13 | H13 | 178.5° | 179.9° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C11 | N5 | C17 | 163.1° | 0.0° |
| C10 | C11 | N5 | C14 | 17.9° | 123.6° |
| C11 | C10 | C9 | H9 | 180.0° | 179.7° |
| C10 | C11 | C12 | H12 | 179.4° | 179.9° |
| N5 | C11 | C10 | C9 | 179.9° | 179.7° |
| C11 | N5 | C17 | C14 | 179.2° | 123.8° |
| C11 | N5 | C17 | C16 | 160.5° | 177.6° |
| C11 | N5 | C14 | C15 | 120.9° | 177.6° |
| N5 | C11 | C12 | H12 | 0.9° | 0.1° |
| N5 | C11 | C10 | H10 | 0.1° | 0.0° |
| C11 | N5 | C17 | H171 | 78.9° | 62.5° |
| C11 | N5 | C17 | H172 | 39.9° | 57.7° |
| C11 | N5 | C14 | H141 | 0.9° | 57.7° |
| C11 | N5 | C14 | H142 | 119.0° | 62.4° |
| N5 | C17 | C16 | H171 | 120.6° | 119.9° |
| N5 | C17 | C16 | H172 | 120.6° | 119.9° |
| N5 | C17 | C16 | O3 | 41.1° | 56.9° |
| C17 | N5 | C14 | C15 | 59.9° | 58.6° |
| N5 | C17 | H171 | H172 | 118.3° | 120.1° |
| C17 | N5 | C14 | H141 | 180.0° | 178.5° |
| C17 | N5 | C14 | H142 | 60.1° | 61.3° |
| N5 | C17 | C16 | H161 | 78.7° | 176.8° |
| N5 | C17 | C16 | H162 | 160.9° | 63.1° |
| C14 | N5 | C17 | C16 | 20.3° | 58.6° |
| N5 | C14 | C15 | O3 | 37.5° | 56.9° |
| N5 | C14 | C15 | H141 | 120.1° | 119.9° |
| N5 | C14 | C15 | H142 | 120.0° | 120.0° |
| C14 | N5 | C17 | H171 | 100.3° | 61.3° |
| C14 | N5 | C17 | H172 | 140.9° | 178.5° |
| N5 | C14 | H141 | H142 | 119.8° | 120.1° |
| N5 | C14 | C15 | H151 | 158.0° | 176.8° |
| N5 | C14 | C15 | H152 | 83.0° | 63.0° |
| C17 | C16 | O3 | H161 | 119.8° | 120.0° |
| C17 | C16 | O3 | H162 | 119.8° | 120.0° |
| C17 | C16 | O3 | C15 | 65.5° | 58.7° |
| C16 | C17 | H171 | H172 | 118.3° | 120.1° |
| C17 | C16 | H161 | H162 | 120.6° | 120.1° |
| C16 | O3 | C15 | C14 | 25.6° | 58.7° |
| O3 | C16 | C17 | H171 | 161.7° | 63.1° |
| O3 | C16 | C17 | H172 | 79.5° | 176.8° |
| O3 | C16 | H161 | H162 | 120.6° | 120.1° |
| C16 | O3 | C15 | H151 | 94.9° | 178.6° |
| C16 | O3 | C15 | H152 | 146.1° | 61.3° |
| O3 | C15 | C14 | H151 | 120.5° | 119.9° |
| O3 | C15 | C14 | H152 | 120.5° | 119.9° |
| O3 | C15 | C14 | H141 | 157.6° | 176.8° |
| O3 | C15 | C14 | H142 | 82.5° | 63.1° |
| C15 | O3 | C16 | H161 | 54.4° | 178.6° |
| C15 | O3 | C16 | H162 | 174.7° | 61.3° |
| O3 | C15 | H151 | H152 | 118.5° | 120.1° |
| C15 | C14 | H141 | H142 | 119.8° | 120.1° |
| C14 | C15 | H151 | H152 | 118.4° | 120.2° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H20 | C20 | C19 | H19 | 1.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.7° | 0.0° |
| H3 | C3 | C4 | HB | 0.0° | 0.0° |
| H5 | C5 | C4 | HB | 0.2° | 0.0° |
| H13 | C13 | C12 | H12 | 1.6° | 0.1° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| H171 | C17 | C16 | H161 | 41.9° | 56.9° |
| H171 | C17 | C16 | H162 | 78.5° | 176.9° |
| H172 | C17 | C16 | H161 | 160.7° | 63.3° |
| H172 | C17 | C16 | H162 | 40.3° | 56.8° |
| H141 | C14 | C15 | H151 | 81.9° | 63.3° |
| H141 | C14 | C15 | H152 | 37.0° | 56.9° |
| H142 | C14 | C15 | H151 | 38.0° | 56.8° |
| H142 | C14 | C15 | H152 | 156.9° | 177.0° |
