5S5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | O28 | sing | 1.43Å | 1.43Å | |
| O28 | C23 | sing | 1.36Å | 1.40Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C24 | sing | 1.51Å | 1.49Å | |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.51Å | 1.49Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | N18 | sing | 1.47Å | 1.48Å | |
| N18 | C8 | sing | 1.47Å | 1.49Å | |
| N13 | O14 | sing | 1.21Å | 1.40Å | Aromatic |
| N13 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| O14 | C15 | sing | 1.34Å | 1.36Å | Aromatic |
| O12 | C10 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | sing | 1.48Å | 1.44Å | |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | N9 | sing | 1.35Å | 1.38Å | |
| C15 | C17 | sing | 1.51Å | 1.47Å | |
| C15 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| N9 | C7 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| N9 | H26 | sing | 0.97Å | 1.00Å | |
| N18 | H27 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | O28 | C23 | 110.0° | 117.0° |
| O28 | C29 | H21 | 109.5° | 109.5° |
| O28 | C29 | H22 | 109.4° | 109.5° |
| O28 | C29 | H23 | 109.5° | 109.5° |
| O28 | C23 | C24 | 120.7° | 120.1° |
| O28 | C23 | C22 | 119.2° | 120.0° |
| C24 | C23 | C22 | 120.0° | 119.9° |
| C23 | C24 | C27 | 123.4° | 120.1° |
| C23 | C24 | C25 | 118.9° | 119.9° |
| C23 | C22 | C21 | 120.5° | 120.0° |
| C23 | C22 | H9 | 119.7° | 120.0° |
| C27 | C24 | C25 | 117.7° | 120.0° |
| C24 | C27 | H18 | 109.5° | 109.5° |
| C24 | C27 | H19 | 109.4° | 109.4° |
| C24 | C27 | H20 | 109.5° | 109.5° |
| C24 | C25 | C20 | 121.4° | 120.1° |
| C24 | C25 | H16 | 119.3° | 120.0° |
| C22 | C21 | C26 | 117.6° | 120.0° |
| C22 | C21 | C20 | 119.7° | 120.0° |
| C21 | C22 | H9 | 119.7° | 120.0° |
| C25 | C20 | C21 | 119.4° | 120.1° |
| C25 | C20 | C19 | 117.6° | 119.9° |
| C20 | C25 | H16 | 119.3° | 120.0° |
| C26 | C21 | C20 | 122.7° | 120.0° |
| C21 | C26 | H10 | 109.5° | 109.5° |
| C21 | C26 | H11 | 109.5° | 109.5° |
| C21 | C26 | H12 | 109.5° | 109.4° |
| C21 | C20 | C19 | 123.0° | 119.9° |
| C20 | C19 | N18 | 114.8° | 109.5° |
| C20 | C19 | H24 | 108.1° | 109.5° |
| C20 | C19 | H25 | 108.1° | 109.4° |
| C19 | N18 | C8 | 111.4° | 111.0° |
| N18 | C19 | H24 | 108.1° | 109.5° |
| N18 | C19 | H25 | 108.1° | 109.5° |
| C19 | N18 | H27 | 109.0° | 111.0° |
| N18 | C8 | C7 | 108.2° | 109.5° |
| N18 | C8 | H4 | 109.8° | 109.5° |
| N18 | C8 | H5 | 109.8° | 109.4° |
| C8 | N18 | H27 | 109.0° | 110.9° |
| O14 | N13 | C11 | 106.0° | 111.4° |
| N13 | O14 | C15 | 109.2° | 111.8° |
| N13 | C11 | C10 | 121.0° | 126.9° |
| N13 | C11 | C16 | 110.9° | 106.2° |
| O14 | C15 | C17 | 117.0° | 126.6° |
| O14 | C15 | C16 | 109.1° | 106.7° |
| O12 | C10 | C11 | 120.5° | 120.0° |
| O12 | C10 | N9 | 126.5° | 120.0° |
| C10 | C11 | C16 | 128.1° | 127.0° |
| C11 | C10 | N9 | 113.0° | 120.0° |
| C11 | C16 | C15 | 104.7° | 103.9° |
| C11 | C16 | H17 | 127.6° | 128.1° |
| C10 | N9 | C7 | 120.8° | 120.0° |
| C10 | N9 | H26 | 119.6° | 120.0° |
| C17 | C15 | C16 | 133.9° | 126.7° |
| C15 | C17 | H6 | 109.5° | 109.5° |
| C15 | C17 | H7 | 109.4° | 109.5° |
| C15 | C17 | H8 | 109.5° | 109.5° |
| C15 | C16 | H17 | 127.7° | 128.1° |
| C8 | C7 | N9 | 113.0° | 109.5° |
| C8 | C7 | C6 | 113.9° | 109.5° |
| C8 | C7 | H3 | 105.0° | 109.4° |
| C7 | C8 | H4 | 109.8° | 109.5° |
| C7 | C8 | H5 | 109.8° | 109.4° |
| N9 | C7 | C6 | 113.0° | 109.5° |
| N9 | C7 | H3 | 105.7° | 109.5° |
| C7 | N9 | H26 | 119.5° | 120.0° |
| C7 | C6 | C1 | 118.6° | 120.0° |
| C7 | C6 | C5 | 121.8° | 120.0° |
| C6 | C7 | H3 | 105.2° | 109.5° |
| C1 | C6 | C5 | 119.6° | 120.0° |
| C6 | C1 | C2 | 120.5° | 120.0° |
| C6 | C1 | H15 | 119.7° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C1 | C2 | H14 | 120.2° | 120.0° |
| C2 | C1 | H15 | 119.8° | 120.0° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H1 | 120.2° | 120.0° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C2 | C3 | H13 | 119.7° | 120.0° |
| C3 | C2 | H14 | 120.3° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C4 | C3 | H13 | 119.7° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H6 | C17 | H8 | 109.4° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H10 | C26 | H11 | 109.5° | 109.5° |
| H10 | C26 | H12 | 109.5° | 109.4° |
| H11 | C26 | H12 | 109.4° | 109.5° |
| H18 | C27 | H19 | 109.5° | 109.5° |
| H18 | C27 | H20 | 109.5° | 109.5° |
| H19 | C27 | H20 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H23 | 109.4° | 109.5° |
| H22 | C29 | H23 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | O28 | C23 | C24 | 113.4° | 180.0° |
| C29 | O28 | C23 | C22 | 69.7° | 0.4° |
| O28 | C29 | H21 | H22 | 120.0° | 120.0° |
| O28 | C29 | H21 | H23 | 120.0° | 120.0° |
| O28 | C29 | H22 | H23 | 120.0° | 120.0° |
| O28 | C23 | C24 | C22 | 176.9° | 179.6° |
| O28 | C23 | C24 | C27 | 1.2° | 0.0° |
| O28 | C23 | C24 | C25 | 178.0° | 180.0° |
| O28 | C23 | C22 | C21 | 178.8° | 179.9° |
| O28 | C23 | C22 | H9 | 1.2° | 0.0° |
| C23 | O28 | C29 | H21 | 180.0° | 60.0° |
| C23 | O28 | C29 | H22 | 60.0° | 60.1° |
| C23 | O28 | C29 | H23 | 60.0° | 180.0° |
| C23 | C24 | C27 | C25 | 179.1° | 180.0° |
| C24 | C23 | C22 | C21 | 1.9° | 0.3° |
| C23 | C24 | C25 | C20 | 0.4° | 0.1° |
| C24 | C23 | C22 | H9 | 178.1° | 179.7° |
| C23 | C24 | C25 | H16 | 179.6° | 180.0° |
| C23 | C24 | C27 | H18 | 90.5° | 90.0° |
| C23 | C24 | C27 | H19 | 149.5° | 30.0° |
| C23 | C24 | C27 | H20 | 29.5° | 150.0° |
| C22 | C23 | C24 | C27 | 178.0° | 179.7° |
| C22 | C23 | C24 | C25 | 1.1° | 0.3° |
| C23 | C22 | C21 | H9 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 178.8° | 180.0° |
| C23 | C22 | C21 | C20 | 1.2° | 0.0° |
| C27 | C24 | C25 | C20 | 179.6° | 179.9° |
| C27 | C24 | C25 | H16 | 0.4° | 0.0° |
| C24 | C27 | H18 | H19 | 120.0° | 120.0° |
| C24 | C27 | H18 | H20 | 120.0° | 120.0° |
| C24 | C27 | H19 | H20 | 120.0° | 120.0° |
| C24 | C25 | C20 | H16 | 180.0° | 179.9° |
| C24 | C25 | C20 | C21 | 1.1° | 0.2° |
| C24 | C25 | C20 | C19 | 179.2° | 180.0° |
| C25 | C24 | C27 | H18 | 90.4° | 90.0° |
| C25 | C24 | C27 | H19 | 29.7° | 150.0° |
| C25 | C24 | C27 | H20 | 149.6° | 30.0° |
| C22 | C21 | C20 | C25 | 0.3° | 0.3° |
| C22 | C21 | C26 | C20 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 178.3° | 180.0° |
| C22 | C21 | C26 | H10 | 90.0° | 90.1° |
| C22 | C21 | C26 | H11 | 150.0° | 30.0° |
| C22 | C21 | C26 | H12 | 30.0° | 150.0° |
| C25 | C20 | C21 | C26 | 179.8° | 179.7° |
| C25 | C20 | C21 | C19 | 178.1° | 179.8° |
| C25 | C20 | C19 | N18 | 92.0° | 100.2° |
| C25 | C20 | C19 | H24 | 147.2° | 19.7° |
| C25 | C20 | C19 | H25 | 28.8° | 139.8° |
| C26 | C21 | C20 | C19 | 1.7° | 0.0° |
| C26 | C21 | C22 | H9 | 1.2° | 0.1° |
| C21 | C26 | H10 | H11 | 120.0° | 120.0° |
| C21 | C26 | H10 | H12 | 120.0° | 120.0° |
| C21 | C26 | H11 | H12 | 120.0° | 120.0° |
| C21 | C20 | C19 | N18 | 89.9° | 80.0° |
| C20 | C21 | C22 | H9 | 178.8° | 180.0° |
| C20 | C21 | C26 | H10 | 90.0° | 90.0° |
| C20 | C21 | C26 | H11 | 30.0° | 150.0° |
| C20 | C21 | C26 | H12 | 150.0° | 30.0° |
| C21 | C20 | C25 | H16 | 178.9° | 179.7° |
| C21 | C20 | C19 | H24 | 30.9° | 160.0° |
| C21 | C20 | C19 | H25 | 149.3° | 40.0° |
| C20 | C19 | N18 | H24 | 120.8° | 120.0° |
| C20 | C19 | N18 | H25 | 120.8° | 120.0° |
| C20 | C19 | N18 | C8 | 172.9° | 180.0° |
| C19 | C20 | C25 | H16 | 0.8° | 0.1° |
| C20 | C19 | H24 | H25 | 117.6° | 120.0° |
| C20 | C19 | N18 | H27 | 66.8° | 56.0° |
| C19 | N18 | C8 | H27 | 120.3° | 124.0° |
| C19 | N18 | C8 | C7 | 114.9° | 180.0° |
| C19 | N18 | C8 | H4 | 4.9° | 59.9° |
| C19 | N18 | C8 | H5 | 125.3° | 60.1° |
| N18 | C19 | H24 | H25 | 117.6° | 120.1° |
| N18 | C8 | C7 | H4 | 119.8° | 120.1° |
| N18 | C8 | C7 | H5 | 119.8° | 119.9° |
| N18 | C8 | C7 | N9 | 96.3° | 54.9° |
| N18 | C8 | C7 | C6 | 133.0° | 174.9° |
| N18 | C8 | C7 | H3 | 18.5° | 65.0° |
| N18 | C8 | H4 | H5 | 120.6° | 120.0° |
| C8 | N18 | C19 | H24 | 52.1° | 60.1° |
| C8 | N18 | C19 | H25 | 66.3° | 60.0° |
| O14 | N13 | C11 | C10 | 178.7° | 179.8° |
| O14 | N13 | C11 | C16 | 0.1° | 0.3° |
| N13 | O14 | C15 | C17 | 179.8° | 179.8° |
| N13 | O14 | C15 | C16 | 0.3° | 0.4° |
| C11 | N13 | O14 | C15 | 0.3° | 0.4° |
| N13 | C11 | C10 | O12 | 118.8° | 180.0° |
| N13 | C11 | C10 | C16 | 178.4° | 179.9° |
| N13 | C11 | C10 | N9 | 60.4° | 0.0° |
| N13 | C11 | C16 | C15 | 0.1° | 0.0° |
| N13 | C11 | C16 | H17 | 179.9° | 180.0° |
| O14 | C15 | C16 | C11 | 0.3° | 0.2° |
| O14 | C15 | C17 | C16 | 179.8° | 179.7° |
| O14 | C15 | C17 | H6 | 0.0° | 90.3° |
| O14 | C15 | C17 | H7 | 120.0° | 29.7° |
| O14 | C15 | C17 | H8 | 120.0° | 149.7° |
| O14 | C15 | C16 | H17 | 179.8° | 179.7° |
| O12 | C10 | C11 | N9 | 179.2° | 179.9° |
| O12 | C10 | C11 | C16 | 59.5° | 0.1° |
| O12 | C10 | N9 | C7 | 2.4° | 0.0° |
| O12 | C10 | N9 | H26 | 177.6° | 179.9° |
| C10 | C11 | C16 | C15 | 178.4° | 180.0° |
| C11 | C10 | N9 | C7 | 176.7° | 179.9° |
| C10 | C11 | C16 | H17 | 1.6° | 0.1° |
| C11 | C10 | N9 | H26 | 3.3° | 0.0° |
| C16 | C11 | C10 | N9 | 121.3° | 180.0° |
| C11 | C16 | C15 | C17 | 179.9° | 180.0° |
| C11 | C16 | C15 | H17 | 180.0° | 179.9° |
| C10 | N9 | C7 | C8 | 122.4° | 155.0° |
| C10 | N9 | C7 | H26 | 180.0° | 179.9° |
| C10 | N9 | C7 | C6 | 106.4° | 85.0° |
| C10 | N9 | C7 | H3 | 8.1° | 35.0° |
| C15 | C17 | H6 | H7 | 120.0° | 120.0° |
| C15 | C17 | H6 | H8 | 120.0° | 120.0° |
| C15 | C17 | H7 | H8 | 120.0° | 120.1° |
| C17 | C15 | C16 | H17 | 0.1° | 0.0° |
| C16 | C15 | C17 | H6 | 179.9° | 90.0° |
| C16 | C15 | C17 | H7 | 59.8° | 150.0° |
| C16 | C15 | C17 | H8 | 60.2° | 30.0° |
| C8 | C7 | N9 | C6 | 131.1° | 120.0° |
| C8 | C7 | N9 | H3 | 114.3° | 120.0° |
| C8 | C7 | C6 | H3 | 114.5° | 120.0° |
| C8 | C7 | C6 | C1 | 112.4° | 100.0° |
| C8 | C7 | C6 | C5 | 68.9° | 80.0° |
| C7 | C8 | H4 | H5 | 120.6° | 120.0° |
| C8 | C7 | N9 | H26 | 57.5° | 25.0° |
| C7 | C8 | N18 | H27 | 124.8° | 56.0° |
| N9 | C7 | C6 | H3 | 114.9° | 120.0° |
| N9 | C7 | C6 | C1 | 116.9° | 140.0° |
| N9 | C7 | C6 | C5 | 61.8° | 40.0° |
| N9 | C7 | C8 | H4 | 23.5° | 175.0° |
| N9 | C7 | C8 | H5 | 143.9° | 65.0° |
| C7 | C6 | C1 | C5 | 178.7° | 180.0° |
| C7 | C6 | C1 | C2 | 178.7° | 179.7° |
| C7 | C6 | C5 | C4 | 179.3° | 180.0° |
| C7 | C6 | C5 | H2 | 0.7° | 0.0° |
| C6 | C7 | C8 | H4 | 107.2° | 65.0° |
| C6 | C7 | C8 | H5 | 13.3° | 55.0° |
| C7 | C6 | C1 | H15 | 1.3° | 0.0° |
| C6 | C7 | N9 | H26 | 73.6° | 95.0° |
| C6 | C1 | C2 | H15 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.5° |
| C1 | C6 | C5 | H2 | 179.3° | 180.0° |
| C1 | C6 | C7 | H3 | 2.0° | 20.0° |
| C6 | C1 | C2 | H14 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C6 | C5 | C4 | H1 | 179.1° | 179.7° |
| C5 | C6 | C7 | H3 | 176.6° | 160.0° |
| C5 | C6 | C1 | H15 | 180.0° | 180.0° |
| C1 | C2 | C3 | H14 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H13 | 179.9° | 179.5° |
| C5 | C4 | C3 | C2 | 0.6° | 0.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | H13 | 179.4° | 179.7° |
| C2 | C3 | C4 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 179.4° | 180.0° |
| C3 | C2 | C1 | H15 | 179.7° | 179.7° |
| C3 | C4 | C5 | H2 | 179.0° | 180.0° |
| C4 | C3 | C2 | H14 | 179.9° | 180.0° |
| H1 | C4 | C5 | H2 | 1.0° | 0.3° |
| H1 | C4 | C3 | H13 | 0.6° | 0.0° |
| H3 | C7 | C8 | H4 | 138.2° | 55.0° |
| H3 | C7 | C8 | H5 | 101.3° | 175.0° |
| H3 | C7 | N9 | H26 | 171.9° | 145.0° |
| H4 | C8 | N18 | H27 | 115.4° | 64.0° |
| H5 | C8 | N18 | H27 | 5.0° | 176.0° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H10 | C26 | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | C2 | H14 | 0.1° | 0.0° |
| H14 | C2 | C1 | H15 | 0.3° | 0.3° |
| H18 | C27 | H19 | H20 | 120.0° | 120.0° |
| H21 | C29 | H22 | H23 | 120.0° | 120.0° |
| H24 | C19 | N18 | H27 | 172.4° | 176.0° |
| H25 | C19 | N18 | H27 | 54.0° | 63.9° |
