87M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C21 | S30 | sing | 1.81Å | 1.79Å | |
| O28 | S30 | doub | 1.42Å | 1.45Å | |
| C19 | C16 | sing | 1.51Å | 1.48Å | |
| O27 | S30 | doub | 1.42Å | 1.46Å | |
| S30 | N25 | sing | 1.66Å | 1.72Å | |
| O26 | C18 | doub | 1.22Å | 1.23Å | |
| C16 | N23 | sing | 1.35Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C11 | sing | 1.47Å | 1.44Å | |
| C18 | N24 | sing | 1.35Å | 1.39Å | |
| N23 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.41Å | Aromatic |
| N24 | N22 | sing | 1.39Å | 1.39Å | |
| N25 | C12 | sing | 1.40Å | 1.43Å | |
| C8 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C9 | sing | 1.47Å | 1.46Å | |
| C10 | C17 | sing | 1.46Å | 1.44Å | |
| C12 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| N22 | C17 | doub | 1.30Å | 1.30Å | |
| C9 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | O29 | sing | 1.36Å | 1.38Å | |
| O29 | C13 | sing | 1.36Å | 1.39Å | |
| C13 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| N23 | H18 | sing | 0.97Å | 1.00Å | |
| N24 | H19 | sing | 0.97Å | 1.00Å | |
| N25 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | S30 | 111.6° | 109.5° |
| C21 | C20 | H7 | 109.5° | 109.5° |
| C21 | C20 | H8 | 109.5° | 109.5° |
| C21 | C20 | H9 | 109.5° | 109.4° |
| C20 | C21 | H10 | 108.9° | 109.5° |
| C20 | C21 | H11 | 108.9° | 109.5° |
| C21 | S30 | O28 | 107.4° | 110.5° |
| C21 | S30 | O27 | 106.7° | 110.5° |
| C21 | S30 | N25 | 102.9° | 104.4° |
| S30 | C21 | H10 | 108.9° | 109.4° |
| S30 | C21 | H11 | 108.9° | 109.5° |
| O28 | S30 | O27 | 120.2° | 121.1° |
| O28 | S30 | N25 | 110.9° | 104.3° |
| C19 | C16 | N23 | 121.1° | 125.5° |
| C19 | C16 | C11 | 131.7° | 125.5° |
| C16 | C19 | H15 | 109.5° | 109.4° |
| C16 | C19 | H16 | 109.5° | 109.5° |
| C16 | C19 | H17 | 109.5° | 109.5° |
| O27 | S30 | N25 | 107.3° | 104.2° |
| S30 | N25 | C12 | 120.7° | 120.0° |
| S30 | N25 | H20 | 106.6° | 120.0° |
| O26 | C18 | C11 | 124.7° | 120.7° |
| O26 | C18 | N24 | 122.6° | 120.7° |
| N23 | C16 | C11 | 107.2° | 109.0° |
| C16 | N23 | C15 | 111.2° | 110.8° |
| C16 | N23 | H18 | 124.4° | 124.6° |
| C16 | C11 | C18 | 131.7° | 136.2° |
| C16 | C11 | C10 | 106.8° | 106.3° |
| C11 | C18 | N24 | 112.7° | 118.6° |
| C18 | C11 | C10 | 121.5° | 117.5° |
| C18 | N24 | N22 | 126.2° | 122.6° |
| C18 | N24 | H19 | 116.9° | 118.7° |
| N23 | C15 | C10 | 105.0° | 108.1° |
| N23 | C15 | C9 | 122.4° | 125.9° |
| C15 | N23 | H18 | 124.4° | 124.6° |
| C11 | C10 | C15 | 109.7° | 105.9° |
| C11 | C10 | C17 | 119.6° | 117.9° |
| N24 | N22 | C17 | 120.7° | 123.5° |
| N22 | N24 | H19 | 116.9° | 118.7° |
| N25 | C12 | C8 | 122.7° | 119.9° |
| N25 | C12 | C4 | 116.7° | 120.0° |
| C12 | N25 | H20 | 106.6° | 120.1° |
| C12 | C8 | C9 | 121.0° | 119.8° |
| C8 | C12 | C4 | 120.6° | 120.1° |
| C12 | C8 | H5 | 119.5° | 120.1° |
| C8 | C9 | C15 | 118.1° | 120.1° |
| C8 | C9 | C14 | 117.3° | 119.7° |
| C9 | C8 | H5 | 119.5° | 120.2° |
| C10 | C15 | C9 | 132.6° | 125.9° |
| C15 | C10 | C17 | 130.6° | 136.2° |
| C15 | C9 | C14 | 124.6° | 120.1° |
| C10 | C17 | N22 | 119.3° | 119.9° |
| C10 | C17 | H6 | 120.4° | 120.1° |
| C12 | C4 | C7 | 119.6° | 120.3° |
| C12 | C4 | H1 | 120.2° | 119.9° |
| N22 | C17 | H6 | 120.3° | 120.1° |
| C9 | C14 | C7 | 122.6° | 119.9° |
| C9 | C14 | O29 | 120.2° | 120.1° |
| C4 | C7 | C14 | 118.9° | 120.2° |
| C7 | C4 | H1 | 120.2° | 119.8° |
| C4 | C7 | H4 | 120.6° | 120.0° |
| C7 | C14 | O29 | 117.1° | 120.1° |
| C14 | C7 | H4 | 120.5° | 119.9° |
| C14 | O29 | C13 | 119.8° | 118.0° |
| O29 | C13 | C5 | 123.5° | 120.1° |
| O29 | C13 | C6 | 116.0° | 120.1° |
| C5 | C13 | C6 | 120.6° | 119.9° |
| C13 | C5 | C2 | 119.8° | 119.9° |
| C13 | C5 | H2 | 120.1° | 120.0° |
| C13 | C6 | C3 | 119.8° | 120.0° |
| C13 | C6 | H3 | 120.1° | 120.0° |
| C5 | C2 | C1 | 119.6° | 120.1° |
| C2 | C5 | H2 | 120.1° | 120.0° |
| C5 | C2 | H13 | 120.2° | 120.0° |
| C6 | C3 | C1 | 119.6° | 120.1° |
| C3 | C6 | H3 | 120.1° | 120.0° |
| C6 | C3 | H14 | 120.2° | 119.9° |
| C2 | C1 | C3 | 120.6° | 120.1° |
| C2 | C1 | H12 | 119.7° | 119.9° |
| C1 | C2 | H13 | 120.2° | 120.0° |
| C3 | C1 | H12 | 119.7° | 120.0° |
| C1 | C3 | H14 | 120.2° | 120.0° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
| H15 | C19 | H17 | 109.4° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | S30 | H10 | 120.3° | 120.0° |
| C20 | C21 | S30 | H11 | 120.3° | 120.0° |
| C20 | C21 | S30 | O28 | 176.7° | 72.1° |
| C20 | C21 | S30 | O27 | 53.2° | 64.7° |
| C20 | C21 | S30 | N25 | 59.6° | 176.2° |
| C21 | C20 | H7 | H8 | 120.0° | 120.0° |
| C21 | C20 | H7 | H9 | 120.0° | 120.0° |
| C21 | C20 | H8 | H9 | 120.0° | 120.0° |
| C20 | C21 | H10 | H11 | 119.0° | 120.1° |
| C21 | S30 | O28 | O27 | 122.1° | 131.5° |
| C21 | S30 | O28 | N25 | 111.7° | 111.7° |
| C21 | S30 | O27 | N25 | 109.7° | 111.7° |
| C21 | S30 | N25 | C12 | 83.0° | 63.9° |
| S30 | C21 | C20 | H7 | 180.0° | 60.0° |
| S30 | C21 | C20 | H8 | 60.0° | 180.0° |
| S30 | C21 | C20 | H9 | 60.0° | 60.0° |
| S30 | C21 | H10 | H11 | 119.0° | 120.0° |
| C21 | S30 | N25 | H20 | 155.4° | 116.1° |
| O28 | S30 | O27 | N25 | 127.9° | 116.8° |
| O28 | S30 | N25 | C12 | 31.5° | 180.0° |
| O28 | S30 | C21 | H10 | 56.4° | 47.9° |
| O28 | S30 | C21 | H11 | 63.0° | 167.9° |
| O28 | S30 | N25 | H20 | 90.1° | 0.0° |
| C19 | C16 | N23 | C11 | 179.6° | 180.0° |
| C19 | C16 | C11 | C18 | 0.5° | 0.1° |
| C19 | C16 | N23 | C15 | 178.4° | 179.9° |
| C19 | C16 | C11 | C10 | 179.1° | 179.9° |
| C16 | C19 | H15 | H16 | 120.0° | 120.0° |
| C16 | C19 | H15 | H17 | 120.0° | 120.0° |
| C16 | C19 | H16 | H17 | 120.0° | 120.1° |
| C19 | C16 | N23 | H18 | 1.6° | 0.1° |
| O27 | S30 | N25 | C12 | 164.6° | 52.1° |
| O27 | S30 | C21 | H10 | 173.5° | 175.4° |
| O27 | S30 | C21 | H11 | 67.1° | 55.4° |
| O27 | S30 | N25 | H20 | 43.1° | 127.9° |
| S30 | N25 | C12 | H20 | 121.5° | 180.0° |
| S30 | N25 | C12 | C8 | 31.4° | 105.8° |
| S30 | N25 | C12 | C4 | 150.6° | 74.1° |
| N25 | S30 | C21 | H10 | 60.7° | 63.8° |
| N25 | S30 | C21 | H11 | 179.9° | 56.2° |
| O26 | C18 | C11 | C16 | 0.7° | 0.1° |
| O26 | C18 | C11 | N24 | 178.9° | 179.9° |
| O26 | C18 | C11 | C10 | 179.2° | 180.0° |
| O26 | C18 | N24 | N22 | 178.7° | 179.7° |
| O26 | C18 | N24 | H19 | 1.3° | 0.0° |
| N23 | C16 | C11 | C18 | 179.9° | 179.9° |
| C16 | N23 | C15 | H18 | 180.0° | 180.0° |
| N23 | C16 | C11 | C10 | 1.3° | 0.1° |
| C16 | N23 | C15 | C10 | 1.7° | 0.2° |
| C16 | N23 | C15 | C9 | 179.5° | 179.8° |
| N23 | C16 | C19 | H15 | 89.8° | 90.1° |
| N23 | C16 | C19 | H16 | 150.2° | 149.9° |
| N23 | C16 | C19 | H17 | 30.2° | 29.9° |
| C16 | C11 | C18 | C10 | 178.5° | 180.0° |
| C16 | C11 | C18 | N24 | 178.2° | 180.0° |
| C11 | C16 | N23 | C15 | 1.9° | 0.0° |
| C16 | C11 | C10 | C15 | 0.3° | 0.2° |
| C16 | C11 | C10 | C17 | 179.0° | 180.0° |
| C11 | C16 | C19 | H15 | 89.7° | 89.9° |
| C11 | C16 | C19 | H16 | 30.3° | 30.0° |
| C11 | C16 | C19 | H17 | 150.3° | 150.1° |
| C11 | C16 | N23 | H18 | 178.0° | 179.9° |
| C11 | C18 | N24 | N22 | 0.2° | 0.3° |
| C18 | C11 | C10 | C15 | 179.1° | 179.8° |
| C18 | C11 | C10 | C17 | 0.1° | 0.0° |
| C11 | C18 | N24 | H19 | 179.8° | 180.0° |
| N24 | C18 | C11 | C10 | 0.3° | 0.0° |
| C18 | N24 | N22 | H19 | 180.0° | 179.7° |
| C18 | N24 | N22 | C17 | 1.1° | 0.7° |
| N23 | C15 | C10 | C11 | 0.9° | 0.3° |
| N23 | C15 | C9 | C8 | 34.3° | 65.0° |
| N23 | C15 | C10 | C9 | 177.5° | 180.0° |
| N23 | C15 | C10 | C17 | 180.0° | 179.9° |
| N23 | C15 | C9 | C14 | 144.8° | 115.8° |
| C11 | C10 | C15 | C17 | 179.1° | 179.7° |
| C11 | C10 | C15 | C9 | 178.4° | 179.7° |
| C11 | C10 | C17 | N22 | 1.1° | 0.3° |
| C11 | C10 | C17 | H6 | 179.0° | 179.7° |
| N24 | N22 | C17 | C10 | 1.5° | 0.6° |
| N24 | N22 | C17 | H6 | 178.5° | 179.4° |
| N25 | C12 | C8 | C4 | 177.9° | 180.0° |
| N25 | C12 | C8 | C9 | 178.8° | 179.5° |
| N25 | C12 | C4 | C7 | 178.4° | 180.0° |
| N25 | C12 | C4 | H1 | 1.7° | 0.3° |
| N25 | C12 | C8 | H5 | 1.2° | 0.0° |
| C12 | C8 | C9 | H5 | 180.0° | 179.6° |
| C12 | C8 | C9 | C15 | 179.5° | 180.0° |
| C12 | C8 | C9 | C14 | 1.3° | 0.7° |
| C8 | C12 | C4 | C7 | 0.3° | 0.1° |
| C8 | C12 | C4 | H1 | 179.7° | 179.8° |
| C8 | C12 | N25 | H20 | 152.9° | 74.1° |
| C8 | C9 | C15 | C10 | 142.8° | 115.0° |
| C8 | C9 | C15 | C14 | 179.1° | 179.3° |
| C9 | C8 | C12 | C4 | 0.9° | 0.4° |
| C8 | C9 | C14 | C7 | 1.3° | 0.5° |
| C8 | C9 | C14 | O29 | 178.7° | 180.0° |
| C15 | C10 | C17 | N22 | 178.0° | 180.0° |
| C10 | C15 | C9 | C14 | 38.1° | 64.3° |
| C15 | C10 | C17 | H6 | 2.0° | 0.1° |
| C10 | C15 | N23 | H18 | 178.2° | 179.8° |
| C9 | C15 | C10 | C17 | 2.5° | 0.0° |
| C15 | C9 | C14 | C7 | 179.5° | 179.7° |
| C15 | C9 | C14 | O29 | 2.1° | 0.7° |
| C15 | C9 | C8 | H5 | 0.5° | 0.5° |
| C9 | C15 | N23 | H18 | 0.4° | 0.2° |
| C10 | C17 | N22 | H6 | 180.0° | 179.9° |
| C12 | C4 | C7 | H1 | 180.0° | 179.7° |
| C12 | C4 | C7 | C14 | 0.3° | 0.3° |
| C12 | C4 | C7 | H4 | 179.7° | 179.8° |
| C4 | C12 | C8 | H5 | 179.1° | 180.0° |
| C4 | C12 | N25 | H20 | 29.1° | 105.9° |
| C17 | N22 | N24 | H19 | 178.9° | 179.6° |
| C9 | C14 | C7 | C4 | 0.8° | 0.0° |
| C9 | C14 | C7 | O29 | 177.5° | 179.5° |
| C9 | C14 | O29 | C13 | 104.3° | 175.1° |
| C9 | C14 | C7 | H4 | 179.2° | 179.9° |
| C14 | C9 | C8 | H5 | 178.7° | 179.7° |
| C4 | C7 | C14 | H4 | 180.0° | 179.9° |
| C4 | C7 | C14 | O29 | 178.3° | 179.5° |
| C7 | C14 | O29 | C13 | 78.2° | 5.4° |
| C14 | C7 | C4 | H1 | 179.7° | 180.0° |
| C14 | O29 | C13 | C5 | 11.9° | 102.8° |
| C14 | O29 | C13 | C6 | 168.1° | 77.2° |
| O29 | C14 | C7 | H4 | 1.7° | 0.4° |
| O29 | C13 | C5 | C6 | 179.9° | 180.0° |
| O29 | C13 | C5 | C2 | 179.4° | 180.0° |
| O29 | C13 | C6 | C3 | 179.6° | 179.9° |
| O29 | C13 | C5 | H2 | 0.6° | 0.3° |
| O29 | C13 | C6 | H3 | 0.4° | 0.2° |
| C13 | C5 | C2 | H2 | 180.0° | 179.7° |
| C5 | C13 | C6 | C3 | 0.4° | 0.1° |
| C13 | C5 | C2 | C1 | 0.3° | 0.2° |
| C5 | C13 | C6 | H3 | 179.6° | 179.8° |
| C13 | C5 | C2 | H13 | 179.8° | 179.7° |
| C6 | C13 | C5 | C2 | 0.6° | 0.0° |
| C13 | C6 | C3 | H3 | 180.0° | 179.8° |
| C13 | C6 | C3 | C1 | 0.1° | 0.1° |
| C6 | C13 | C5 | H2 | 179.4° | 179.7° |
| C13 | C6 | C3 | H14 | 179.9° | 179.7° |
| C5 | C2 | C1 | H13 | 180.0° | 180.0° |
| C5 | C2 | C1 | C3 | 0.2° | 0.5° |
| C5 | C2 | C1 | H12 | 179.8° | 180.0° |
| C6 | C3 | C1 | C2 | 0.4° | 0.4° |
| C6 | C3 | C1 | H14 | 180.0° | 179.9° |
| C6 | C3 | C1 | H12 | 179.6° | 179.9° |
| C2 | C1 | C3 | H12 | 180.0° | 179.5° |
| C1 | C2 | C5 | H2 | 179.7° | 180.0° |
| C2 | C1 | C3 | H14 | 179.6° | 179.5° |
| C1 | C3 | C6 | H3 | 179.9° | 180.0° |
| C3 | C1 | C2 | H13 | 179.8° | 179.5° |
| H1 | C4 | C7 | H4 | 0.3° | 0.1° |
| H2 | C5 | C2 | H13 | 0.2° | 0.0° |
| H3 | C6 | C3 | H14 | 0.1° | 0.1° |
| H7 | C20 | H8 | H9 | 120.0° | 120.0° |
| H7 | C20 | C21 | H10 | 59.7° | 180.0° |
| H7 | C20 | C21 | H11 | 59.7° | 60.0° |
| H8 | C20 | C21 | H10 | 60.3° | 60.0° |
| H8 | C20 | C21 | H11 | 179.7° | 60.0° |
| H9 | C20 | C21 | H10 | 179.7° | 60.0° |
| H9 | C20 | C21 | H11 | 60.3° | 180.0° |
| H12 | C1 | C2 | H13 | 0.2° | 0.0° |
| H12 | C1 | C3 | H14 | 0.4° | 0.0° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
