87P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C17 | sing | 1.52Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| O27 | S29 | doub | 1.42Å | 1.45Å | |
| C22 | S29 | sing | 1.81Å | 1.79Å | |
| O26 | S29 | doub | 1.42Å | 1.45Å | |
| O25 | C17 | doub | 1.21Å | 1.23Å | |
| S29 | N24 | sing | 1.66Å | 1.71Å | |
| C17 | C10 | sing | 1.47Å | 1.44Å | |
| C20 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C11 | sing | 1.50Å | 1.47Å | |
| C10 | C11 | sing | 1.48Å | 1.41Å | Aromatic |
| C10 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | C15 | doub | 1.34Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.51Å | 1.47Å | |
| C16 | N23 | sing | 1.35Å | 1.36Å | Aromatic |
| N24 | C12 | sing | 1.40Å | 1.43Å | |
| C8 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N23 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C9 | sing | 1.48Å | 1.45Å | |
| C12 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | O28 | sing | 1.36Å | 1.38Å | |
| O28 | C13 | sing | 1.36Å | 1.39Å | |
| C5 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | 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 | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| N23 | H21 | sing | 0.97Å | 1.00Å | |
| N24 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C19 | C20 | 114.4° | 109.0° |
| C19 | C17 | O25 | 120.6° | 122.6° |
| C19 | C17 | C10 | 115.3° | 114.7° |
| C17 | C19 | H19 | 108.2° | 109.6° |
| C17 | C19 | H20 | 108.2° | 109.5° |
| C19 | C20 | C18 | 113.2° | 111.3° |
| C19 | C20 | H6 | 108.5° | 109.1° |
| C19 | C20 | H7 | 108.5° | 109.1° |
| C20 | C19 | H19 | 108.2° | 109.6° |
| C20 | C19 | H20 | 108.2° | 109.5° |
| O27 | S29 | C22 | 107.1° | 110.6° |
| O27 | S29 | O26 | 122.8° | 121.0° |
| O27 | S29 | N24 | 111.9° | 104.3° |
| C22 | S29 | O26 | 104.3° | 110.5° |
| C22 | S29 | N24 | 98.0° | 104.5° |
| S29 | C22 | H11 | 109.5° | 109.5° |
| S29 | C22 | H12 | 109.5° | 109.4° |
| S29 | C22 | H13 | 109.4° | 109.5° |
| O26 | S29 | N24 | 109.5° | 104.3° |
| O25 | C17 | C10 | 124.1° | 122.7° |
| S29 | N24 | C12 | 122.0° | 120.0° |
| S29 | N24 | H22 | 106.2° | 120.0° |
| C17 | C10 | C11 | 123.0° | 120.6° |
| C17 | C10 | C16 | 130.0° | 132.7° |
| C20 | C18 | C11 | 111.8° | 108.8° |
| C18 | C20 | H6 | 108.5° | 109.1° |
| C18 | C20 | H7 | 108.5° | 109.1° |
| C20 | C18 | H17 | 108.9° | 109.6° |
| C20 | C18 | H18 | 108.9° | 109.5° |
| C18 | C11 | C10 | 122.4° | 122.4° |
| C18 | C11 | C15 | 128.9° | 131.4° |
| C11 | C18 | H17 | 108.9° | 109.6° |
| C11 | C18 | H18 | 108.9° | 109.6° |
| C11 | C10 | C16 | 107.1° | 106.7° |
| C10 | C11 | C15 | 108.7° | 106.2° |
| C10 | C16 | C21 | 133.0° | 126.0° |
| C10 | C16 | N23 | 106.9° | 108.0° |
| C11 | C15 | N23 | 105.8° | 108.6° |
| C11 | C15 | C9 | 132.2° | 125.7° |
| C21 | C16 | N23 | 120.1° | 126.0° |
| C16 | C21 | H8 | 109.5° | 109.5° |
| C16 | C21 | H9 | 109.5° | 109.4° |
| C16 | C21 | H10 | 109.5° | 109.4° |
| C16 | N23 | C15 | 111.5° | 110.4° |
| C16 | N23 | H21 | 124.2° | 124.8° |
| N24 | C12 | C8 | 123.4° | 120.0° |
| N24 | C12 | C4 | 115.9° | 119.9° |
| C12 | N24 | H22 | 106.3° | 120.0° |
| C12 | C8 | C9 | 120.3° | 119.9° |
| C8 | C12 | C4 | 120.6° | 120.1° |
| C12 | C8 | H5 | 119.9° | 120.1° |
| C8 | C9 | C15 | 120.4° | 120.2° |
| C8 | C9 | C14 | 118.0° | 119.7° |
| C9 | C8 | H5 | 119.8° | 120.1° |
| N23 | C15 | C9 | 121.9° | 125.6° |
| C15 | N23 | H21 | 124.2° | 124.8° |
| C15 | C9 | C14 | 121.6° | 120.1° |
| C12 | C4 | C7 | 119.8° | 120.3° |
| C12 | C4 | H1 | 120.1° | 119.8° |
| C9 | C14 | C7 | 122.3° | 119.9° |
| C9 | C14 | O28 | 119.1° | 120.1° |
| C4 | C7 | C14 | 118.9° | 120.2° |
| C7 | C4 | H1 | 120.1° | 119.9° |
| C4 | C7 | H4 | 120.6° | 119.9° |
| C7 | C14 | O28 | 118.5° | 120.0° |
| C14 | C7 | H4 | 120.6° | 119.9° |
| C14 | O28 | C13 | 116.6° | 118.0° |
| O28 | C13 | C5 | 123.5° | 120.1° |
| O28 | C13 | C6 | 115.8° | 120.0° |
| C13 | C5 | C2 | 118.8° | 119.9° |
| C5 | C13 | C6 | 120.7° | 119.9° |
| C13 | C5 | H2 | 120.6° | 120.0° |
| C5 | C2 | C1 | 120.3° | 120.1° |
| C2 | C5 | H2 | 120.6° | 120.1° |
| C5 | C2 | H15 | 119.9° | 119.9° |
| C13 | C6 | C3 | 120.1° | 119.9° |
| C13 | C6 | H3 | 119.9° | 120.1° |
| C2 | C1 | C3 | 120.8° | 120.1° |
| C2 | C1 | H14 | 119.6° | 119.9° |
| C1 | C2 | H15 | 119.8° | 120.0° |
| C6 | C3 | C1 | 119.2° | 120.1° |
| C3 | C6 | H3 | 120.0° | 120.0° |
| C6 | C3 | H16 | 120.4° | 120.0° |
| C3 | C1 | H14 | 119.6° | 120.0° |
| C1 | C3 | H16 | 120.4° | 120.0° |
| H6 | C20 | H7 | 109.5° | 109.1° |
| H8 | C21 | H9 | 109.5° | 109.4° |
| H8 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H13 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.7° |
| H19 | C19 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C19 | C20 | H19 | 120.7° | 119.9° |
| C17 | C19 | C20 | H20 | 120.7° | 119.8° |
| C19 | C17 | O25 | C10 | 178.6° | 180.0° |
| C17 | C19 | C20 | C18 | 50.8° | 67.2° |
| C19 | C17 | C10 | C11 | 2.3° | 11.8° |
| C19 | C17 | C10 | C16 | 175.5° | 167.9° |
| C17 | C19 | C20 | H6 | 171.3° | 172.3° |
| C17 | C19 | C20 | H7 | 69.8° | 53.2° |
| C17 | C19 | H19 | H20 | 117.8° | 120.2° |
| C20 | C19 | C17 | O25 | 153.6° | 136.0° |
| C20 | C19 | C17 | C10 | 27.7° | 44.0° |
| C19 | C20 | C18 | H6 | 120.5° | 120.5° |
| C19 | C20 | C18 | H7 | 120.6° | 120.4° |
| C19 | C20 | C18 | C11 | 46.7° | 53.2° |
| C19 | C20 | H6 | H7 | 118.3° | 119.1° |
| C19 | C20 | C18 | H17 | 73.6° | 173.0° |
| C19 | C20 | C18 | H18 | 167.0° | 66.6° |
| C20 | C19 | H19 | H20 | 117.8° | 120.2° |
| O27 | S29 | C22 | O26 | 131.6° | 136.7° |
| O27 | S29 | C22 | N24 | 115.9° | 111.7° |
| O27 | S29 | O26 | N24 | 134.3° | 116.7° |
| O27 | S29 | N24 | C12 | 24.2° | 180.0° |
| O27 | S29 | C22 | H11 | 180.0° | 167.4° |
| O27 | S29 | C22 | H12 | 60.0° | 47.4° |
| O27 | S29 | C22 | H13 | 60.0° | 72.5° |
| O27 | S29 | N24 | H22 | 97.6° | 0.0° |
| C22 | S29 | O26 | N24 | 104.0° | 111.7° |
| C22 | S29 | N24 | C12 | 87.9° | 63.8° |
| S29 | C22 | H11 | H12 | 120.0° | 119.9° |
| S29 | C22 | H11 | H13 | 120.0° | 120.0° |
| S29 | C22 | H12 | H13 | 119.9° | 119.9° |
| C22 | S29 | N24 | H22 | 150.3° | 116.1° |
| O26 | S29 | N24 | C12 | 163.7° | 52.2° |
| O26 | S29 | C22 | H11 | 48.4° | 55.8° |
| O26 | S29 | C22 | H12 | 71.6° | 175.8° |
| O26 | S29 | C22 | H13 | 168.4° | 64.2° |
| O26 | S29 | N24 | H22 | 42.0° | 127.9° |
| O25 | C17 | C10 | C11 | 179.0° | 168.3° |
| O25 | C17 | C10 | C16 | 3.2° | 12.0° |
| O25 | C17 | C19 | H19 | 85.7° | 16.1° |
| O25 | C17 | C19 | H20 | 32.9° | 104.2° |
| S29 | N24 | C12 | H22 | 121.7° | 179.9° |
| S29 | N24 | C12 | C8 | 29.9° | 105.8° |
| S29 | N24 | C12 | C4 | 152.5° | 74.1° |
| N24 | S29 | C22 | H11 | 64.1° | 55.8° |
| N24 | S29 | C22 | H12 | 175.9° | 64.2° |
| N24 | S29 | C22 | H13 | 55.9° | 175.8° |
| C17 | C10 | C11 | C18 | 0.3° | 0.8° |
| C17 | C10 | C11 | C16 | 178.3° | 179.8° |
| C17 | C10 | C11 | C15 | 178.9° | 179.5° |
| C17 | C10 | C16 | C21 | 1.6° | 0.6° |
| C17 | C10 | C16 | N23 | 178.7° | 179.5° |
| C10 | C17 | C19 | H19 | 93.0° | 163.9° |
| C10 | C17 | C19 | H20 | 148.4° | 75.8° |
| C20 | C18 | C11 | H17 | 120.4° | 119.8° |
| C20 | C18 | C11 | H18 | 120.3° | 119.7° |
| C20 | C18 | C11 | C10 | 22.1° | 19.7° |
| C20 | C18 | C11 | C15 | 158.9° | 159.9° |
| C18 | C20 | H6 | H7 | 118.3° | 119.1° |
| C20 | C18 | H17 | H18 | 118.9° | 120.3° |
| C18 | C20 | C19 | H19 | 70.0° | 172.9° |
| C18 | C20 | C19 | H20 | 171.5° | 52.6° |
| C18 | C11 | C10 | C15 | 179.2° | 179.7° |
| C18 | C11 | C10 | C16 | 178.5° | 179.5° |
| C18 | C11 | C15 | N23 | 178.7° | 179.5° |
| C18 | C11 | C15 | C9 | 1.3° | 0.5° |
| C11 | C18 | C20 | H6 | 167.3° | 173.7° |
| C11 | C18 | C20 | H7 | 73.9° | 67.2° |
| C11 | C18 | H17 | H18 | 118.9° | 120.4° |
| C11 | C10 | C16 | C21 | 179.6° | 179.7° |
| C11 | C10 | C16 | N23 | 0.6° | 0.2° |
| C10 | C11 | C15 | N23 | 0.5° | 0.2° |
| C10 | C11 | C15 | C9 | 177.8° | 179.8° |
| C10 | C11 | C18 | H17 | 98.3° | 139.5° |
| C10 | C11 | C18 | H18 | 142.4° | 100.0° |
| C16 | C10 | C11 | C15 | 0.7° | 0.2° |
| C10 | C16 | C21 | N23 | 179.7° | 179.9° |
| C10 | C16 | N23 | C15 | 0.3° | 0.1° |
| C10 | C16 | C21 | H8 | 90.2° | 90.0° |
| C10 | C16 | C21 | H9 | 149.8° | 150.1° |
| C10 | C16 | C21 | H10 | 29.8° | 30.1° |
| C10 | C16 | N23 | H21 | 179.6° | 180.0° |
| C11 | C15 | N23 | C16 | 0.1° | 0.1° |
| C11 | C15 | C9 | C8 | 41.3° | 115.0° |
| C11 | C15 | N23 | C9 | 177.7° | 180.0° |
| C11 | C15 | C9 | C14 | 141.8° | 64.1° |
| C15 | C11 | C18 | H17 | 80.8° | 40.1° |
| C15 | C11 | C18 | H18 | 38.5° | 80.3° |
| C11 | C15 | N23 | H21 | 179.9° | 179.9° |
| C21 | C16 | N23 | C15 | 179.9° | 179.8° |
| C16 | C21 | H8 | H9 | 120.0° | 119.9° |
| C16 | C21 | H8 | H10 | 120.0° | 120.0° |
| C16 | C21 | H9 | H10 | 120.0° | 119.9° |
| C21 | C16 | N23 | H21 | 0.2° | 0.1° |
| C16 | N23 | C15 | H21 | 180.0° | 180.0° |
| C16 | N23 | C15 | C9 | 177.8° | 179.9° |
| N23 | C16 | C21 | H8 | 90.1° | 89.9° |
| N23 | C16 | C21 | H9 | 29.9° | 30.0° |
| N23 | C16 | C21 | H10 | 149.9° | 150.0° |
| N24 | C12 | C8 | C4 | 177.5° | 180.0° |
| N24 | C12 | C8 | C9 | 178.9° | 179.4° |
| N24 | C12 | C4 | C7 | 178.3° | 180.0° |
| N24 | C12 | C4 | H1 | 1.7° | 0.3° |
| N24 | C12 | C8 | H5 | 1.2° | 0.0° |
| C12 | C8 | C9 | H5 | 180.0° | 179.4° |
| C12 | C8 | C9 | C15 | 175.9° | 180.0° |
| C12 | C8 | C9 | C14 | 1.1° | 0.9° |
| C8 | C12 | C4 | C7 | 0.6° | 0.0° |
| C8 | C12 | C4 | H1 | 179.4° | 179.7° |
| C8 | C12 | N24 | H22 | 151.6° | 74.1° |
| C8 | C9 | C15 | N23 | 135.7° | 65.0° |
| C8 | C9 | C15 | C14 | 176.9° | 179.1° |
| C9 | C8 | C12 | C4 | 1.3° | 0.6° |
| C8 | C9 | C14 | C7 | 0.2° | 0.6° |
| C8 | C9 | C14 | O28 | 178.5° | 180.0° |
| N23 | C15 | C9 | C14 | 41.2° | 115.9° |
| C15 | C9 | C14 | C7 | 176.8° | 179.7° |
| C15 | C9 | C14 | O28 | 1.5° | 0.9° |
| C15 | C9 | C8 | H5 | 4.1° | 0.6° |
| C9 | C15 | N23 | H21 | 2.3° | 0.1° |
| C12 | C4 | C7 | H1 | 180.0° | 179.7° |
| C12 | C4 | C7 | C14 | 0.3° | 0.3° |
| C12 | C4 | C7 | H4 | 179.7° | 179.7° |
| C4 | C12 | C8 | H5 | 178.7° | 180.0° |
| C4 | C12 | N24 | H22 | 30.8° | 105.9° |
| C9 | C14 | C7 | C4 | 0.5° | 0.0° |
| C9 | C14 | C7 | O28 | 178.3° | 179.4° |
| C9 | C14 | O28 | C13 | 99.0° | 175.2° |
| C9 | C14 | C7 | H4 | 179.5° | 180.0° |
| C14 | C9 | C8 | H5 | 178.9° | 179.7° |
| C4 | C7 | C14 | H4 | 180.0° | 179.9° |
| C4 | C7 | C14 | O28 | 177.8° | 179.4° |
| C7 | C14 | O28 | C13 | 82.7° | 5.4° |
| C14 | C7 | C4 | H1 | 179.7° | 180.0° |
| C14 | O28 | C13 | C5 | 13.2° | 77.2° |
| C14 | O28 | C13 | C6 | 165.8° | 102.8° |
| O28 | C14 | C7 | H4 | 2.2° | 0.6° |
| O28 | C13 | C5 | C6 | 179.0° | 180.0° |
| O28 | C13 | C5 | C2 | 179.2° | 180.0° |
| O28 | C13 | C6 | C3 | 179.5° | 180.0° |
| O28 | C13 | C5 | H2 | 0.8° | 0.3° |
| O28 | C13 | C6 | H3 | 0.5° | 0.0° |
| C13 | C5 | C2 | H2 | 180.0° | 179.7° |
| C13 | C5 | C2 | C1 | 0.1° | 0.0° |
| C5 | C13 | C6 | C3 | 0.4° | 0.0° |
| C5 | C13 | C6 | H3 | 179.6° | 179.9° |
| C13 | C5 | C2 | H15 | 179.9° | 179.9° |
| C2 | C5 | C13 | C6 | 0.3° | 0.0° |
| C5 | C2 | C1 | H15 | 180.0° | 179.9° |
| C5 | C2 | C1 | C3 | 0.3° | 0.1° |
| C5 | C2 | C1 | H14 | 179.7° | 180.0° |
| C13 | C6 | C3 | H3 | 180.0° | 179.9° |
| C13 | C6 | C3 | C1 | 0.2° | 0.1° |
| C6 | C13 | C5 | H2 | 179.7° | 179.7° |
| C13 | C6 | C3 | H16 | 179.8° | 180.0° |
| C2 | C1 | C3 | C6 | 0.2° | 0.1° |
| C2 | C1 | C3 | H14 | 180.0° | 179.9° |
| C1 | C2 | C5 | H2 | 179.9° | 179.7° |
| C2 | C1 | C3 | H16 | 179.8° | 180.0° |
| C6 | C3 | C1 | H16 | 180.0° | 180.0° |
| C6 | C3 | C1 | H14 | 179.8° | 180.0° |
| C1 | C3 | C6 | H3 | 179.8° | 180.0° |
| C3 | C1 | C2 | H15 | 179.7° | 180.0° |
| H1 | C4 | C7 | H4 | 0.3° | 0.0° |
| H2 | C5 | C2 | H15 | 0.1° | 0.2° |
| H3 | C6 | C3 | H16 | 0.2° | 0.1° |
| H6 | C20 | C18 | H17 | 46.9° | 66.5° |
| H6 | C20 | C18 | H18 | 72.4° | 53.9° |
| H6 | C20 | C19 | H19 | 50.6° | 52.5° |
| H6 | C20 | C19 | H20 | 68.0° | 67.9° |
| H7 | C20 | C18 | H17 | 165.8° | 52.6° |
| H7 | C20 | C18 | H18 | 46.5° | 173.0° |
| H7 | C20 | C19 | H19 | 169.5° | 66.7° |
| H7 | C20 | C19 | H20 | 50.9° | 173.0° |
| H8 | C21 | H9 | H10 | 120.0° | 120.1° |
| H11 | C22 | H12 | H13 | 120.0° | 120.1° |
| H14 | C1 | C2 | H15 | 0.3° | 0.1° |
| H14 | C1 | C3 | H16 | 0.2° | 0.0° |
