160
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O35 | C18 | doub | 1.22Å | 1.22Å | |
| C18 | C19 | sing | 1.47Å | 1.49Å | |
| C18 | N17 | sing | 1.35Å | 1.33Å | |
| C19 | S20 | sing | 1.78Å | 1.70Å | Aromatic |
| C19 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| S20 | C21 | sing | 1.73Å | 1.67Å | Aromatic |
| C21 | S24 | sing | 1.76Å | 1.75Å | |
| C21 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| S24 | O33 | doub | 1.42Å | 1.48Å | |
| S24 | O34 | doub | 1.42Å | 1.48Å | |
| S24 | C25 | sing | 1.81Å | 1.78Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C25 | H253 | sing | 1.09Å | 1.12Å | |
| C22 | C23 | sing | 1.37Å | 1.38Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| N17 | C16 | sing | 1.47Å | 1.45Å | |
| N17 | H17 | sing | 0.97Å | 1.02Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C15 | S14 | sing | 1.81Å | 1.80Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| S14 | S13 | sing | 2.05Å | 2.02Å | |
| S13 | C12 | sing | 1.81Å | 1.81Å | |
| C12 | C8 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | S5 | sing | 1.76Å | 1.72Å | |
| S5 | O27 | doub | 1.42Å | 1.48Å | |
| S5 | O28 | doub | 1.42Å | 1.48Å | |
| S5 | N4 | sing | 1.66Å | 1.71Å | |
| N4 | C3 | sing | 1.47Å | 1.43Å | |
| N4 | H4 | sing | 0.97Å | 1.02Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C29 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C2 | O26 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | H11A | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C30 | O31 | sing | 1.34Å | 1.21Å | |
| C30 | O32 | doub | 1.21Å | 1.33Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O35 | C18 | C19 | 119.0° | 119.9° |
| O35 | C18 | N17 | 120.5° | 120.0° |
| C19 | C18 | N17 | 120.5° | 120.0° |
| C18 | C19 | S20 | 112.6° | 129.0° |
| C18 | C19 | C23 | 131.1° | 129.1° |
| C18 | N17 | C16 | 119.1° | 120.0° |
| C18 | N17 | H17 | 116.1° | 120.1° |
| S20 | C19 | C23 | 116.3° | 101.8° |
| C19 | S20 | C21 | 85.9° | 98.6° |
| C19 | C23 | C22 | 110.4° | 117.1° |
| C19 | C23 | H23 | 125.1° | 121.4° |
| S20 | C21 | S24 | 119.3° | 128.4° |
| S20 | C21 | C22 | 119.4° | 103.2° |
| S24 | C21 | C22 | 121.2° | 128.4° |
| C21 | S24 | O33 | 107.5° | 102.8° |
| C21 | S24 | O34 | 109.8° | 102.8° |
| C21 | S24 | C25 | 109.9° | 103.1° |
| C21 | C22 | C23 | 107.9° | 119.3° |
| C21 | C22 | H22 | 126.0° | 120.4° |
| O33 | S24 | O34 | 110.2° | 122.1° |
| O33 | S24 | C25 | 110.3° | 111.6° |
| O34 | S24 | C25 | 109.1° | 111.6° |
| S24 | C25 | H251 | 112.0° | 109.5° |
| S24 | C25 | H252 | 109.9° | 109.4° |
| S24 | C25 | H253 | 112.0° | 109.5° |
| H251 | C25 | H252 | 112.1° | 109.5° |
| H251 | C25 | H253 | 98.4° | 109.5° |
| H252 | C25 | H253 | 112.1° | 109.5° |
| C23 | C22 | H22 | 126.1° | 120.4° |
| C22 | C23 | H23 | 124.4° | 121.5° |
| C16 | N17 | H17 | 124.8° | 119.9° |
| N17 | C16 | C15 | 112.3° | 109.5° |
| N17 | C16 | H161 | 111.1° | 109.4° |
| N17 | C16 | H162 | 111.1° | 109.5° |
| C15 | C16 | H161 | 111.2° | 109.5° |
| C15 | C16 | H162 | 111.2° | 109.5° |
| C16 | C15 | S14 | 108.4° | 109.5° |
| C16 | C15 | H151 | 112.6° | 109.5° |
| C16 | C15 | H152 | 112.6° | 109.5° |
| H161 | C16 | H162 | 99.2° | 109.5° |
| S14 | C15 | H151 | 112.6° | 109.5° |
| S14 | C15 | H152 | 112.6° | 109.5° |
| C15 | S14 | S13 | 107.4° | 100.0° |
| H151 | C15 | H152 | 97.8° | 109.5° |
| S14 | S13 | C12 | 103.2° | 100.0° |
| S13 | C12 | C8 | 109.9° | 109.5° |
| S13 | C12 | H121 | 112.1° | 109.5° |
| S13 | C12 | H122 | 112.1° | 109.5° |
| C8 | C12 | H121 | 112.0° | 109.5° |
| C8 | C12 | H122 | 112.0° | 109.4° |
| C12 | C8 | C9 | 120.5° | 120.0° |
| C12 | C8 | C7 | 119.9° | 120.0° |
| H121 | C12 | H122 | 98.4° | 109.5° |
| C9 | C8 | C7 | 119.5° | 120.1° |
| C8 | C9 | C10 | 119.9° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.6° | 120.0° |
| C8 | C7 | H7 | 119.6° | 120.1° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | C6 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.6° | 120.1° |
| C6 | C11 | H11 | 120.0° | 120.0° |
| C11 | C6 | C7 | 120.1° | 120.0° |
| C11 | C6 | S5 | 120.4° | 120.0° |
| C6 | C7 | H7 | 119.8° | 119.9° |
| C7 | C6 | S5 | 119.5° | 120.0° |
| C6 | S5 | O27 | 109.6° | 105.8° |
| C6 | S5 | O28 | 109.8° | 105.8° |
| C6 | S5 | N4 | 108.1° | 107.4° |
| O27 | S5 | O28 | 110.4° | 125.4° |
| O27 | S5 | N4 | 110.1° | 105.7° |
| O28 | S5 | N4 | 108.9° | 105.7° |
| S5 | N4 | C3 | 118.2° | 120.0° |
| S5 | N4 | H4 | 109.1° | 120.1° |
| C3 | N4 | H4 | 109.1° | 120.0° |
| N4 | C3 | C2 | 109.7° | 109.5° |
| N4 | C3 | C29 | 106.5° | 109.4° |
| N4 | C3 | H3 | 111.4° | 109.5° |
| C2 | C3 | C29 | 110.0° | 109.4° |
| C2 | C3 | H3 | 108.0° | 109.6° |
| C3 | C2 | O26 | 119.2° | 120.0° |
| C3 | C2 | C1 | 119.2° | 120.0° |
| C29 | C3 | H3 | 111.1° | 109.4° |
| C3 | C29 | C30 | 111.0° | 109.5° |
| C3 | C29 | H291 | 111.7° | 109.5° |
| C3 | C29 | H292 | 111.6° | 109.5° |
| O26 | C2 | C1 | 121.5° | 120.0° |
| C2 | C1 | H11A | 108.7° | 109.5° |
| C2 | C1 | H12 | 119.2° | 109.5° |
| C2 | C1 | H13 | 108.7° | 109.4° |
| H11A | C1 | H12 | 108.7° | 109.5° |
| H11A | C1 | H13 | 101.4° | 109.4° |
| H12 | C1 | H13 | 108.7° | 109.5° |
| C30 | C29 | H291 | 111.7° | 109.4° |
| C30 | C29 | H292 | 111.7° | 109.4° |
| C29 | C30 | O31 | 119.8° | 120.0° |
| C29 | C30 | O32 | 120.9° | 120.0° |
| H291 | C29 | H292 | 98.7° | 109.5° |
| O31 | C30 | O32 | 119.3° | 120.0° |
| C30 | O31 | H31 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O35 | C18 | C19 | N17 | 180.0° | 180.0° |
| O35 | C18 | C19 | S20 | 3.6° | 180.0° |
| O35 | C18 | C19 | C23 | 176.3° | 0.2° |
| O35 | C18 | N17 | C16 | 19.2° | 0.0° |
| O35 | C18 | N17 | H17 | 160.8° | 180.0° |
| C18 | C19 | S20 | C23 | 179.9° | 179.8° |
| C18 | C19 | S20 | C21 | 179.8° | 180.0° |
| C18 | C19 | C23 | C22 | 179.8° | 179.8° |
| C18 | C19 | C23 | H23 | 0.2° | 0.3° |
| C19 | C18 | N17 | C16 | 160.8° | 180.0° |
| C19 | C18 | N17 | H17 | 19.2° | 0.0° |
| N17 | C18 | C19 | S20 | 176.4° | 0.0° |
| N17 | C18 | C19 | C23 | 3.7° | 179.7° |
| C18 | N17 | C16 | H17 | 180.0° | 180.0° |
| C18 | N17 | C16 | C15 | 95.3° | 180.0° |
| C18 | N17 | C16 | H161 | 139.5° | 60.0° |
| C18 | N17 | C16 | H162 | 30.0° | 60.0° |
| C19 | S20 | C21 | S24 | 179.9° | 180.0° |
| C19 | S20 | C21 | C22 | 0.2° | 0.0° |
| S20 | C19 | C23 | C22 | 0.1° | 0.5° |
| S20 | C19 | C23 | H23 | 179.9° | 179.9° |
| C23 | C19 | S20 | C21 | 0.1° | 0.3° |
| C19 | C23 | C22 | C21 | 0.0° | 0.5° |
| C19 | C23 | C22 | H23 | 180.0° | 179.5° |
| C19 | C23 | C22 | H22 | 180.0° | 179.7° |
| S20 | C21 | S24 | C22 | 179.9° | 180.0° |
| S20 | C21 | S24 | O33 | 147.4° | 153.8° |
| S20 | C21 | S24 | O34 | 92.7° | 26.2° |
| S20 | C21 | S24 | C25 | 27.3° | 90.0° |
| S20 | C21 | C22 | C23 | 0.2° | 0.3° |
| S20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | S24 | O33 | O34 | 119.7° | 114.3° |
| C21 | S24 | O33 | C25 | 119.8° | 109.9° |
| C21 | S24 | O34 | C25 | 120.5° | 110.0° |
| C21 | S24 | C25 | H251 | 54.7° | 60.0° |
| C21 | S24 | C25 | H252 | 180.0° | 180.0° |
| C21 | S24 | C25 | H253 | 54.7° | 60.0° |
| S24 | C21 | C22 | C23 | 180.0° | 179.7° |
| S24 | C21 | C22 | H22 | 0.0° | 0.0° |
| C22 | C21 | S24 | O33 | 32.8° | 26.1° |
| C22 | C21 | S24 | O34 | 87.2° | 153.8° |
| C22 | C21 | S24 | C25 | 152.8° | 90.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| O33 | S24 | O34 | C25 | 121.2° | 135.8° |
| O33 | S24 | C25 | H251 | 63.6° | 169.7° |
| O33 | S24 | C25 | H252 | 61.6° | 70.3° |
| O33 | S24 | C25 | H253 | 173.1° | 49.7° |
| O34 | S24 | C25 | H251 | 175.2° | 49.7° |
| O34 | S24 | C25 | H252 | 59.6° | 70.2° |
| O34 | S24 | C25 | H253 | 65.7° | 169.7° |
| S24 | C25 | H251 | H252 | 124.1° | 120.0° |
| S24 | C25 | H251 | H253 | 118.0° | 120.0° |
| S24 | C25 | H252 | H253 | 125.3° | 120.0° |
| H251 | C25 | H252 | H253 | 109.5° | 120.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.3° |
| N17 | C16 | C15 | H161 | 125.2° | 120.0° |
| N17 | C16 | C15 | H162 | 125.2° | 120.0° |
| N17 | C16 | H161 | H162 | 117.0° | 120.0° |
| N17 | C16 | C15 | S14 | 68.6° | 180.0° |
| N17 | C16 | C15 | H151 | 166.2° | 60.0° |
| N17 | C16 | C15 | H152 | 56.7° | 60.0° |
| H17 | N17 | C16 | C15 | 84.7° | 0.0° |
| H17 | N17 | C16 | H161 | 40.5° | 120.0° |
| H17 | N17 | C16 | H162 | 150.0° | 120.0° |
| C15 | C16 | H161 | H162 | 117.1° | 120.0° |
| C16 | C15 | S14 | H151 | 125.3° | 120.0° |
| C16 | C15 | S14 | H152 | 125.2° | 120.0° |
| C16 | C15 | H151 | H152 | 118.5° | 120.0° |
| C16 | C15 | S14 | S13 | 153.6° | 70.0° |
| H161 | C16 | C15 | S14 | 56.7° | 60.0° |
| H161 | C16 | C15 | H151 | 68.6° | 180.0° |
| H161 | C16 | C15 | H152 | 178.1° | 60.0° |
| H162 | C16 | C15 | S14 | 166.2° | 60.0° |
| H162 | C16 | C15 | H151 | 40.9° | 60.0° |
| H162 | C16 | C15 | H152 | 68.5° | 180.0° |
| S14 | C15 | H151 | H152 | 118.5° | 120.0° |
| C15 | S14 | S13 | C12 | 139.9° | 85.0° |
| H151 | C15 | S14 | S13 | 28.3° | 170.0° |
| H152 | C15 | S14 | S13 | 81.2° | 50.0° |
| S14 | S13 | C12 | C8 | 23.9° | 70.0° |
| S14 | S13 | C12 | H121 | 101.4° | 50.0° |
| S14 | S13 | C12 | H122 | 149.1° | 170.0° |
| S13 | C12 | C8 | H121 | 125.3° | 120.0° |
| S13 | C12 | C8 | H122 | 125.3° | 120.0° |
| S13 | C12 | H121 | H122 | 118.0° | 120.0° |
| S13 | C12 | C8 | C9 | 73.0° | 90.0° |
| S13 | C12 | C8 | C7 | 106.9° | 89.8° |
| C8 | C12 | H121 | H122 | 117.9° | 120.0° |
| C12 | C8 | C9 | C7 | 179.9° | 179.9° |
| C12 | C8 | C9 | C10 | 179.9° | 180.0° |
| C12 | C8 | C9 | H9 | 0.1° | 0.0° |
| C12 | C8 | C7 | C6 | 179.8° | 179.7° |
| C12 | C8 | C7 | H7 | 0.2° | 0.1° |
| H121 | C12 | C8 | C9 | 161.7° | 150.0° |
| H121 | C12 | C8 | C7 | 18.3° | 30.1° |
| H122 | C12 | C8 | C9 | 52.3° | 30.0° |
| H122 | C12 | C8 | C7 | 127.8° | 150.2° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.5° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.2° |
| C7 | C8 | C9 | H9 | 179.8° | 179.9° |
| C8 | C7 | C6 | C11 | 0.4° | 0.5° |
| C8 | C7 | C6 | H7 | 180.0° | 179.5° |
| C8 | C7 | C6 | S5 | 179.9° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| H9 | C9 | C10 | C11 | 179.7° | 179.9° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| C10 | C11 | C6 | H11 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.3° | 0.3° |
| C10 | C11 | C6 | S5 | 179.8° | 180.0° |
| H10 | C10 | C11 | C6 | 179.9° | 179.9° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| C11 | C6 | C7 | S5 | 179.5° | 179.7° |
| C11 | C6 | C7 | H7 | 179.6° | 180.0° |
| C11 | C6 | S5 | O27 | 41.1° | 157.4° |
| C11 | C6 | S5 | O28 | 162.5° | 22.5° |
| C11 | C6 | S5 | N4 | 78.8° | 90.0° |
| H11 | C11 | C6 | C7 | 179.8° | 179.7° |
| H11 | C11 | C6 | S5 | 0.2° | 0.0° |
| C7 | C6 | S5 | O27 | 139.3° | 22.3° |
| C7 | C6 | S5 | O28 | 17.9° | 157.1° |
| C7 | C6 | S5 | N4 | 100.7° | 90.3° |
| H7 | C7 | C6 | S5 | 0.1° | 0.3° |
| C6 | S5 | O27 | O28 | 121.1° | 123.2° |
| C6 | S5 | O27 | N4 | 118.8° | 113.7° |
| C6 | S5 | O28 | N4 | 118.2° | 113.7° |
| C6 | S5 | N4 | C3 | 123.4° | 65.0° |
| C6 | S5 | N4 | H4 | 1.9° | 115.0° |
| O27 | S5 | O28 | N4 | 120.9° | 123.1° |
| O27 | S5 | N4 | C3 | 117.0° | 47.6° |
| O27 | S5 | N4 | H4 | 117.8° | 132.4° |
| O28 | S5 | N4 | C3 | 4.1° | 177.6° |
| O28 | S5 | N4 | H4 | 121.2° | 2.4° |
| S5 | N4 | C3 | H4 | 125.3° | 180.0° |
| S5 | N4 | C3 | C2 | 119.9° | 95.0° |
| S5 | N4 | C3 | C29 | 121.1° | 145.0° |
| S5 | N4 | C3 | H3 | 0.3° | 25.1° |
| N4 | C3 | C2 | C29 | 116.9° | 119.9° |
| N4 | C3 | C2 | H3 | 121.6° | 120.1° |
| N4 | C3 | C29 | H3 | 121.5° | 120.0° |
| N4 | C3 | C2 | O26 | 130.0° | 14.9° |
| N4 | C3 | C2 | C1 | 50.0° | 165.0° |
| N4 | C3 | C29 | C30 | 91.1° | 65.0° |
| N4 | C3 | C29 | H291 | 143.6° | 55.0° |
| N4 | C3 | C29 | H292 | 34.2° | 175.0° |
| H4 | N4 | C3 | C2 | 5.4° | 85.0° |
| H4 | N4 | C3 | C29 | 113.6° | 35.0° |
| H4 | N4 | C3 | H3 | 125.0° | 154.9° |
| C2 | C3 | C29 | H3 | 119.6° | 120.1° |
| C3 | C2 | O26 | C1 | 180.0° | 179.9° |
| C3 | C2 | C1 | H11A | 54.8° | 180.0° |
| C3 | C2 | C1 | H12 | 180.0° | 59.9° |
| C3 | C2 | C1 | H13 | 54.8° | 60.1° |
| C2 | C3 | C29 | C30 | 150.0° | 175.0° |
| C2 | C3 | C29 | H291 | 24.7° | 65.0° |
| C2 | C3 | C29 | H292 | 84.7° | 55.1° |
| C29 | C3 | C2 | O26 | 13.1° | 105.0° |
| C29 | C3 | C2 | C1 | 166.9° | 75.1° |
| C3 | C29 | C30 | H291 | 125.3° | 120.0° |
| C3 | C29 | C30 | H292 | 125.3° | 120.0° |
| C3 | C29 | H291 | H292 | 117.5° | 120.0° |
| C3 | C29 | C30 | O31 | 36.0° | 180.0° |
| C3 | C29 | C30 | O32 | 145.3° | 0.0° |
| H3 | C3 | C2 | O26 | 108.4° | 135.0° |
| H3 | C3 | C2 | C1 | 71.6° | 44.9° |
| H3 | C3 | C29 | C30 | 30.4° | 55.0° |
| H3 | C3 | C29 | H291 | 94.9° | 174.9° |
| H3 | C3 | C29 | H292 | 155.7° | 65.0° |
| O26 | C2 | C1 | H11A | 125.2° | 0.1° |
| O26 | C2 | C1 | H12 | 0.0° | 120.0° |
| O26 | C2 | C1 | H13 | 125.3° | 120.0° |
| C2 | C1 | H11A | H12 | 131.2° | 120.1° |
| C2 | C1 | H11A | H13 | 114.4° | 119.9° |
| C2 | C1 | H12 | H13 | 125.2° | 119.9° |
| H11A | C1 | H12 | H13 | 109.5° | 120.0° |
| C30 | C29 | H291 | H292 | 117.6° | 120.0° |
| C29 | C30 | O31 | O32 | 178.6° | 180.0° |
| C29 | C30 | O31 | H31 | 180.0° | 179.9° |
| H291 | C29 | C30 | O31 | 89.2° | 60.0° |
| H291 | C29 | C30 | O32 | 89.4° | 120.0° |
| H292 | C29 | C30 | O31 | 161.3° | 60.0° |
| H292 | C29 | C30 | O32 | 20.1° | 120.0° |
| O32 | C30 | O31 | H31 | 1.4° | 0.0° |
