95H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C2 | sing | 1.43Å | 1.37Å | |
| O14 | C3 | sing | 1.43Å | 1.39Å | |
| C4 | O15 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C5 | O6 | sing | 1.43Å | 1.42Å | |
| C5 | S16 | sing | 1.81Å | 1.82Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| O6 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C7 | sing | 1.53Å | 1.53Å | |
| O11 | C12 | doub | 1.22Å | 1.19Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | N13 | sing | 1.46Å | 1.47Å | |
| C25 | S16 | sing | 1.81Å | 1.79Å | |
| C8 | O17 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C12 | N13 | sing | 1.35Å | 1.48Å | |
| C12 | C18 | sing | 1.48Å | 1.43Å | |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | N24 | sing | 1.48Å | 1.52Å | |
| N24 | O27 | sing | 1.22Å | 1.22Å | |
| N24 | O26 | doub | 1.22Å | 1.22Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å | |
| O14 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| O10 | H5 | sing | 0.97Å | 0.95Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| N13 | H21 | sing | 0.97Å | 1.00Å | |
| O15 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C2 | C3 | 105.2° | 109.5° |
| O10 | C2 | C1 | 117.2° | 109.5° |
| C2 | O10 | H5 | 109.5° | 114.0° |
| O10 | C2 | H8 | 109.7° | 109.6° |
| O14 | C3 | C4 | 106.2° | 109.5° |
| O14 | C3 | C2 | 109.8° | 109.5° |
| C3 | O14 | H2 | 109.5° | 114.0° |
| O14 | C3 | H7 | 112.6° | 109.6° |
| O15 | C4 | C3 | 106.1° | 109.5° |
| O15 | C4 | C5 | 112.3° | 109.5° |
| O15 | C4 | H6 | 110.3° | 109.5° |
| C4 | O15 | H22 | 109.5° | 114.0° |
| C3 | C4 | C5 | 110.4° | 109.2° |
| C4 | C3 | C2 | 107.4° | 109.0° |
| C3 | C4 | H6 | 108.8° | 109.5° |
| C4 | C3 | H7 | 110.4° | 109.6° |
| C4 | C5 | O6 | 110.1° | 109.4° |
| C4 | C5 | S16 | 115.2° | 109.5° |
| C4 | C5 | H3 | 107.5° | 109.5° |
| C5 | C4 | H6 | 108.9° | 109.6° |
| C3 | C2 | C1 | 109.2° | 109.1° |
| C2 | C3 | H7 | 110.3° | 109.6° |
| C3 | C2 | H8 | 107.4° | 109.5° |
| O6 | C5 | S16 | 110.1° | 109.5° |
| C5 | O6 | C1 | 113.5° | 114.1° |
| O6 | C5 | H3 | 108.9° | 109.5° |
| C5 | S16 | C25 | 104.2° | 103.0° |
| S16 | C5 | H3 | 104.7° | 109.5° |
| C2 | C1 | O6 | 107.4° | 109.4° |
| C2 | C1 | C7 | 111.7° | 109.5° |
| C1 | C2 | H8 | 107.7° | 109.6° |
| C2 | C1 | H9 | 107.6° | 109.5° |
| O6 | C1 | C7 | 113.7° | 109.5° |
| O6 | C1 | H9 | 108.7° | 109.5° |
| C1 | C7 | C8 | 109.4° | 109.5° |
| C1 | C7 | N13 | 109.3° | 109.5° |
| C7 | C1 | H9 | 107.6° | 109.5° |
| C1 | C7 | H17 | 110.0° | 109.5° |
| O11 | C12 | N13 | 126.0° | 120.0° |
| O11 | C12 | C18 | 122.7° | 120.0° |
| C8 | C7 | N13 | 107.4° | 109.5° |
| C7 | C8 | O17 | 111.7° | 109.5° |
| C7 | C8 | C9 | 114.1° | 109.5° |
| C7 | C8 | H4 | 106.7° | 109.4° |
| C8 | C7 | H17 | 109.8° | 109.4° |
| C7 | N13 | C12 | 122.1° | 120.0° |
| N13 | C7 | H17 | 110.9° | 109.5° |
| C7 | N13 | H21 | 119.0° | 120.0° |
| S16 | C25 | H14 | 109.5° | 109.5° |
| S16 | C25 | H15 | 109.5° | 109.4° |
| S16 | C25 | H16 | 109.4° | 109.5° |
| O17 | C8 | C9 | 109.2° | 109.5° |
| C8 | O17 | H1 | 109.5° | 114.0° |
| O17 | C8 | H4 | 107.9° | 109.5° |
| C9 | C8 | H4 | 106.9° | 109.4° |
| C8 | C9 | H18 | 109.5° | 109.5° |
| C8 | C9 | H19 | 109.5° | 109.5° |
| C8 | C9 | H20 | 109.4° | 109.5° |
| N13 | C12 | C18 | 111.2° | 120.0° |
| C12 | N13 | H21 | 119.0° | 120.0° |
| C12 | C18 | C19 | 123.8° | 120.1° |
| C12 | C18 | C23 | 111.9° | 120.2° |
| C19 | C18 | C23 | 124.3° | 119.7° |
| C18 | C19 | C20 | 115.8° | 119.8° |
| C18 | C19 | H10 | 122.1° | 120.1° |
| C18 | C23 | C22 | 121.0° | 119.9° |
| C18 | C23 | H13 | 119.5° | 120.1° |
| C19 | C20 | C21 | 119.0° | 120.1° |
| C20 | C19 | H10 | 122.1° | 120.0° |
| C19 | C20 | H11 | 120.5° | 119.9° |
| C23 | C22 | C21 | 117.1° | 120.1° |
| C23 | C22 | H12 | 121.5° | 119.9° |
| C22 | C23 | H13 | 119.5° | 120.1° |
| C20 | C21 | C22 | 122.8° | 120.3° |
| C20 | C21 | N24 | 124.7° | 119.8° |
| C21 | C20 | H11 | 120.5° | 119.9° |
| C22 | C21 | N24 | 112.5° | 119.8° |
| C21 | C22 | H12 | 121.5° | 120.0° |
| C21 | N24 | O27 | 117.6° | 120.0° |
| C21 | N24 | O26 | 118.1° | 120.0° |
| O27 | N24 | O26 | 124.3° | 120.0° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.4° | 109.4° |
| H18 | C9 | H20 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C2 | C3 | O14 | 47.5° | 56.9° |
| O10 | C2 | C3 | C4 | 67.5° | 62.9° |
| O10 | C2 | C3 | C1 | 126.7° | 119.9° |
| O10 | C2 | C3 | H8 | 116.8° | 120.2° |
| O10 | C2 | C1 | H8 | 124.2° | 120.3° |
| O10 | C2 | C1 | O6 | 56.9° | 62.3° |
| O10 | C2 | C1 | C7 | 68.4° | 57.7° |
| O10 | C2 | C3 | H7 | 172.1° | 177.2° |
| O10 | C2 | C1 | H9 | 173.8° | 177.8° |
| O14 | C3 | C4 | O15 | 66.0° | 63.3° |
| O14 | C3 | C4 | C2 | 117.4° | 119.8° |
| O14 | C3 | C4 | H7 | 122.4° | 120.3° |
| O14 | C3 | C4 | C5 | 172.1° | 176.8° |
| O14 | C3 | C2 | H7 | 124.7° | 120.3° |
| O14 | C3 | C2 | C1 | 174.1° | 176.8° |
| O14 | C3 | C4 | H6 | 52.6° | 56.9° |
| O14 | C3 | C2 | H8 | 69.4° | 63.3° |
| O15 | C4 | C3 | C5 | 121.9° | 119.9° |
| O15 | C4 | C3 | H6 | 118.7° | 120.1° |
| O15 | C4 | C5 | H6 | 122.4° | 120.2° |
| O15 | C4 | C3 | C2 | 176.6° | 176.9° |
| O15 | C4 | C5 | O6 | 173.1° | 177.5° |
| O15 | C4 | C5 | S16 | 47.9° | 57.5° |
| O15 | C4 | C5 | H3 | 68.4° | 62.6° |
| O15 | C4 | C3 | H7 | 56.3° | 57.0° |
| C3 | C4 | C5 | H6 | 119.4° | 120.0° |
| C4 | C3 | C2 | H7 | 120.3° | 119.9° |
| C3 | C4 | C5 | O6 | 54.9° | 57.7° |
| C3 | C4 | C5 | S16 | 70.3° | 62.3° |
| C4 | C3 | C2 | C1 | 59.1° | 57.0° |
| C4 | C3 | O14 | H2 | 180.0° | 60.1° |
| C3 | C4 | C5 | H3 | 173.4° | 177.6° |
| C4 | C3 | C2 | H8 | 175.6° | 176.9° |
| C3 | C4 | O15 | H22 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 54.7° | 57.0° |
| C4 | C5 | O6 | S16 | 128.1° | 120.0° |
| C4 | C5 | O6 | H3 | 117.6° | 119.9° |
| C4 | C5 | S16 | H3 | 117.9° | 120.0° |
| C4 | C5 | O6 | C1 | 60.6° | 61.2° |
| C4 | C5 | S16 | C25 | 92.4° | 170.1° |
| C5 | C4 | C3 | H7 | 65.6° | 62.9° |
| C5 | C4 | O15 | H22 | 59.3° | 60.3° |
| C3 | C2 | C1 | H8 | 116.3° | 119.9° |
| C3 | C2 | C1 | O6 | 62.6° | 57.6° |
| C3 | C2 | C1 | C7 | 172.1° | 177.6° |
| C2 | C3 | O14 | H2 | 64.2° | 179.6° |
| C3 | C2 | O10 | H5 | 180.0° | 60.0° |
| C2 | C3 | C4 | H6 | 64.8° | 63.0° |
| C3 | C2 | C1 | H9 | 54.3° | 62.4° |
| O6 | C5 | S16 | H3 | 116.9° | 120.0° |
| C5 | O6 | C1 | C2 | 64.3° | 61.2° |
| C5 | O6 | C1 | C7 | 171.7° | 178.8° |
| O6 | C5 | S16 | C25 | 142.4° | 70.0° |
| O6 | C5 | C4 | H6 | 64.5° | 62.3° |
| C5 | O6 | C1 | H9 | 51.9° | 58.8° |
| S16 | C5 | O6 | C1 | 67.5° | 58.8° |
| S16 | C5 | C4 | H6 | 170.3° | 177.7° |
| C5 | S16 | C25 | H14 | 180.0° | 60.0° |
| C5 | S16 | C25 | H15 | 60.0° | 180.0° |
| C5 | S16 | C25 | H16 | 60.0° | 60.0° |
| C2 | C1 | O6 | C7 | 124.0° | 120.0° |
| C2 | C1 | O6 | H9 | 116.2° | 120.0° |
| C2 | C1 | C7 | H9 | 117.9° | 120.0° |
| C2 | C1 | C7 | C8 | 171.4° | 180.0° |
| C2 | C1 | C7 | N13 | 71.3° | 60.0° |
| C1 | C2 | O10 | H5 | 58.4° | 179.7° |
| C1 | C2 | C3 | H7 | 61.2° | 62.9° |
| C2 | C1 | C7 | H17 | 50.7° | 60.0° |
| O6 | C1 | C7 | H9 | 120.5° | 120.1° |
| O6 | C1 | C7 | C8 | 49.7° | 60.1° |
| O6 | C1 | C7 | N13 | 167.0° | 179.9° |
| C1 | O6 | C5 | H3 | 178.2° | 178.9° |
| O6 | C1 | C2 | H8 | 179.0° | 177.5° |
| O6 | C1 | C7 | H17 | 71.0° | 59.9° |
| C1 | C7 | C8 | N13 | 118.5° | 120.0° |
| C1 | C7 | C8 | H17 | 120.8° | 119.9° |
| C1 | C7 | N13 | H17 | 121.4° | 120.0° |
| C1 | C7 | C8 | O17 | 176.8° | 60.0° |
| C1 | C7 | C8 | C9 | 52.3° | 180.0° |
| C1 | C7 | N13 | C12 | 118.3° | 155.0° |
| C1 | C7 | C8 | H4 | 65.5° | 60.1° |
| C7 | C1 | C2 | H8 | 55.8° | 62.5° |
| C1 | C7 | N13 | H21 | 61.7° | 25.0° |
| O11 | C12 | N13 | C7 | 41.2° | 0.0° |
| O11 | C12 | N13 | C18 | 178.5° | 180.0° |
| O11 | C12 | C18 | C19 | 22.8° | 0.0° |
| O11 | C12 | C18 | C23 | 159.3° | 179.7° |
| O11 | C12 | N13 | H21 | 138.8° | 180.0° |
| C8 | C7 | N13 | H17 | 120.0° | 120.0° |
| C7 | C8 | O17 | C9 | 127.2° | 120.0° |
| C7 | C8 | O17 | H4 | 116.9° | 120.0° |
| C7 | C8 | C9 | H4 | 117.6° | 119.9° |
| C8 | C7 | N13 | C12 | 123.1° | 85.0° |
| C7 | C8 | O17 | H1 | 180.0° | 60.0° |
| C8 | C7 | C1 | H9 | 70.8° | 60.0° |
| C7 | C8 | C9 | H18 | 180.0° | 179.9° |
| C7 | C8 | C9 | H19 | 60.0° | 60.0° |
| C7 | C8 | C9 | H20 | 60.0° | 60.0° |
| C8 | C7 | N13 | H21 | 56.8° | 95.0° |
| N13 | C7 | C8 | O17 | 58.2° | 180.0° |
| N13 | C7 | C8 | C9 | 66.3° | 60.0° |
| C7 | N13 | C12 | H21 | 180.0° | 180.0° |
| C7 | N13 | C12 | C18 | 140.3° | 180.0° |
| N13 | C7 | C8 | H4 | 176.0° | 60.0° |
| N13 | C7 | C1 | H9 | 46.6° | 60.0° |
| C25 | S16 | C5 | H3 | 25.4° | 50.0° |
| S16 | C25 | H14 | H15 | 120.0° | 120.0° |
| S16 | C25 | H14 | H16 | 120.0° | 120.0° |
| S16 | C25 | H15 | H16 | 120.0° | 120.0° |
| O17 | C8 | C9 | H4 | 116.5° | 120.0° |
| O17 | C8 | C7 | H17 | 62.4° | 60.0° |
| O17 | C8 | C9 | H18 | 54.2° | 60.0° |
| O17 | C8 | C9 | H19 | 174.2° | 179.9° |
| O17 | C8 | C9 | H20 | 65.8° | 60.0° |
| C9 | C8 | O17 | H1 | 52.8° | 60.0° |
| C9 | C8 | C7 | H17 | 173.1° | 60.0° |
| C8 | C9 | H18 | H19 | 120.0° | 120.0° |
| C8 | C9 | H18 | H20 | 120.0° | 120.0° |
| C8 | C9 | H19 | H20 | 120.0° | 120.0° |
| N13 | C12 | C18 | C19 | 155.7° | 179.9° |
| N13 | C12 | C18 | C23 | 22.1° | 0.3° |
| C12 | N13 | C7 | H17 | 3.1° | 35.0° |
| C12 | C18 | C19 | C23 | 177.6° | 179.8° |
| C12 | C18 | C19 | C20 | 176.9° | 180.0° |
| C12 | C18 | C23 | C22 | 177.1° | 179.7° |
| C12 | C18 | C19 | H10 | 3.1° | 0.1° |
| C12 | C18 | C23 | H13 | 2.9° | 0.0° |
| C18 | C12 | N13 | H21 | 39.6° | 0.0° |
| C18 | C19 | C20 | H10 | 180.0° | 179.9° |
| C19 | C18 | C23 | C22 | 0.8° | 0.6° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H11 | 179.8° | 180.0° |
| C19 | C18 | C23 | H13 | 179.2° | 179.8° |
| C23 | C18 | C19 | C20 | 0.7° | 0.2° |
| C18 | C23 | C22 | H13 | 180.0° | 179.7° |
| C18 | C23 | C22 | C21 | 0.3° | 0.6° |
| C23 | C18 | C19 | H10 | 179.3° | 179.7° |
| C18 | C23 | C22 | H12 | 179.7° | 179.6° |
| C19 | C20 | C21 | H11 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | N24 | 179.4° | 179.9° |
| C23 | C22 | C21 | C20 | 0.2° | 0.4° |
| C23 | C22 | C21 | H12 | 180.0° | 179.7° |
| C23 | C22 | C21 | N24 | 179.5° | 179.7° |
| C20 | C21 | C22 | N24 | 179.8° | 180.0° |
| C20 | C21 | N24 | O27 | 29.9° | 0.0° |
| C20 | C21 | N24 | O26 | 151.1° | 180.0° |
| C21 | C20 | C19 | H10 | 179.9° | 180.0° |
| C20 | C21 | C22 | H12 | 179.8° | 179.9° |
| C22 | C21 | N24 | O27 | 150.3° | 180.0° |
| C22 | C21 | N24 | O26 | 28.7° | 0.0° |
| C22 | C21 | C20 | H11 | 179.7° | 179.9° |
| C21 | C22 | C23 | H13 | 179.7° | 179.7° |
| C21 | N24 | O27 | O26 | 179.0° | 180.0° |
| N24 | C21 | C20 | H11 | 0.5° | 0.0° |
| N24 | C21 | C22 | H12 | 0.5° | 0.0° |
| H1 | O17 | C8 | H4 | 63.1° | 180.0° |
| H2 | O14 | C3 | H7 | 59.1° | 60.2° |
| H3 | C5 | C4 | H6 | 54.0° | 57.6° |
| H4 | C8 | C7 | H17 | 55.3° | NaN° |
| H4 | C8 | C9 | H18 | 62.3° | 60.0° |
| H4 | C8 | C9 | H19 | 57.6° | 60.0° |
| H4 | C8 | C9 | H20 | 177.6° | 180.0° |
| H5 | O10 | C2 | H8 | 64.8° | 60.1° |
| H6 | C4 | C3 | H7 | 175.0° | 177.1° |
| H6 | C4 | O15 | H22 | 62.3° | 59.9° |
| H7 | C3 | C2 | H8 | 55.3° | 57.0° |
| H8 | C2 | C1 | H9 | 62.0° | 57.5° |
| H9 | C1 | C7 | H17 | 168.5° | 180.0° |
| H10 | C19 | C20 | H11 | 0.2° | 0.1° |
| H12 | C22 | C23 | H13 | 0.3° | 0.0° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
| H17 | C7 | N13 | H21 | 176.8° | 145.0° |
| H18 | C9 | H19 | H20 | 120.0° | 120.0° |
