4SA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | O1 | sing | 1.45Å | 1.42Å | |
| O4 | N2 | sing | 1.42Å | 1.46Å | |
| O1 | C12 | sing | 1.35Å | 1.41Å | |
| N2 | C17 | sing | 1.35Å | 1.34Å | |
| O3 | C17 | doub | 1.21Å | 1.23Å | |
| O2 | C12 | doub | 1.22Å | 1.23Å | |
| C17 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C11 | sing | 1.46Å | 1.43Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.50Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C13 | C15 | 108.0° | 109.5° |
| C16 | C13 | C14 | 110.9° | 109.5° |
| C16 | C13 | O1 | 112.5° | 109.5° |
| C13 | C16 | H17 | 109.5° | 109.5° |
| C13 | C16 | H18 | 109.5° | 109.5° |
| C13 | C16 | H19 | 109.5° | 109.4° |
| C15 | C13 | C14 | 108.6° | 109.5° |
| C15 | C13 | O1 | 105.2° | 109.5° |
| C13 | C15 | H14 | 109.5° | 109.5° |
| C13 | C15 | H15 | 109.4° | 109.4° |
| C13 | C15 | H16 | 109.5° | 109.5° |
| C14 | C13 | O1 | 111.3° | 109.4° |
| C13 | C14 | H2 | 109.5° | 109.5° |
| C13 | C14 | H3 | 109.4° | 109.4° |
| C13 | C14 | H4 | 109.5° | 109.4° |
| C13 | O1 | C12 | 122.8° | 117.0° |
| O4 | N2 | C17 | 119.6° | 120.0° |
| O4 | N2 | H11 | 120.2° | 120.0° |
| N2 | O4 | H20 | 109.5° | 114.0° |
| O1 | C12 | O2 | 120.2° | 120.0° |
| O1 | C12 | N1 | 116.3° | 120.1° |
| N2 | C17 | O3 | 121.0° | 119.9° |
| N2 | C17 | C11 | 119.3° | 120.0° |
| C17 | N2 | H11 | 120.2° | 120.0° |
| O3 | C17 | C11 | 119.6° | 120.0° |
| O2 | C12 | N1 | 118.2° | 120.0° |
| C17 | C11 | N1 | 108.1° | 109.5° |
| C17 | C11 | C10 | 114.9° | 109.5° |
| C17 | C11 | H7 | 108.7° | 109.5° |
| C12 | N1 | C11 | 120.4° | 120.0° |
| C12 | N1 | H10 | 119.8° | 120.0° |
| N1 | C11 | C10 | 106.8° | 109.5° |
| N1 | C11 | H7 | 109.6° | 109.4° |
| C11 | N1 | H10 | 119.8° | 120.0° |
| C11 | C10 | C9 | 120.8° | 119.9° |
| C11 | C10 | C18 | 118.2° | 119.9° |
| C10 | C11 | H7 | 108.7° | 109.5° |
| C9 | C10 | C18 | 120.9° | 120.2° |
| C10 | C9 | C8 | 119.2° | 120.1° |
| C10 | C9 | H9 | 120.4° | 120.0° |
| C10 | C18 | C19 | 120.0° | 120.2° |
| C10 | C18 | H21 | 120.0° | 119.9° |
| C9 | C8 | C7 | 119.4° | 119.9° |
| C9 | C8 | H8 | 120.3° | 120.0° |
| C8 | C9 | H9 | 120.4° | 119.9° |
| C18 | C19 | C7 | 119.0° | 119.9° |
| C19 | C18 | H21 | 120.0° | 120.0° |
| C18 | C19 | H22 | 120.5° | 120.0° |
| C8 | C7 | C19 | 121.5° | 119.8° |
| C8 | C7 | C1 | 120.5° | 120.1° |
| C7 | C8 | H8 | 120.3° | 120.1° |
| C19 | C7 | C1 | 117.9° | 120.1° |
| C7 | C19 | H22 | 120.5° | 120.1° |
| C7 | C1 | C2 | 122.4° | 120.1° |
| C7 | C1 | C6 | 116.3° | 120.1° |
| C2 | C1 | C6 | 121.2° | 119.8° |
| C1 | C2 | C3 | 118.5° | 119.8° |
| C1 | C2 | H13 | 120.7° | 120.1° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.2° |
| C2 | C3 | H12 | 119.7° | 119.9° |
| C3 | C2 | H13 | 120.7° | 120.1° |
| C6 | C5 | C4 | 119.0° | 120.1° |
| C6 | C5 | H5 | 120.5° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| C5 | C4 | C3 | 120.7° | 120.2° |
| C5 | C4 | H1 | 119.7° | 119.9° |
| C4 | C5 | H5 | 120.5° | 120.0° |
| C3 | C4 | H1 | 119.7° | 119.9° |
| C4 | C3 | H12 | 119.7° | 119.9° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H4 | 109.4° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C13 | C15 | C14 | 120.4° | 120.0° |
| C16 | C13 | C15 | O1 | 120.4° | 120.0° |
| C16 | C13 | C14 | O1 | 126.1° | 120.0° |
| C16 | C13 | O1 | C12 | 65.9° | 180.0° |
| C16 | C13 | C14 | H2 | 180.0° | 60.0° |
| C16 | C13 | C14 | H3 | 60.0° | 60.0° |
| C16 | C13 | C14 | H4 | 60.0° | 180.0° |
| C16 | C13 | C15 | H14 | 180.0° | 60.0° |
| C16 | C13 | C15 | H15 | 60.0° | 60.0° |
| C16 | C13 | C15 | H16 | 60.0° | 180.0° |
| C13 | C16 | H17 | H18 | 120.0° | 120.0° |
| C13 | C16 | H17 | H19 | 120.0° | 120.0° |
| C13 | C16 | H18 | H19 | 120.0° | 120.0° |
| C15 | C13 | C14 | O1 | 115.3° | 120.0° |
| C15 | C13 | O1 | C12 | 176.7° | 59.9° |
| C15 | C13 | C14 | H2 | 61.4° | 180.0° |
| C15 | C13 | C14 | H3 | 58.6° | 60.0° |
| C15 | C13 | C14 | H4 | 178.6° | 60.0° |
| C13 | C15 | H14 | H15 | 120.0° | 120.0° |
| C13 | C15 | H14 | H16 | 120.0° | 120.0° |
| C13 | C15 | H15 | H16 | 120.0° | 120.0° |
| C15 | C13 | C16 | H17 | 180.0° | 180.0° |
| C15 | C13 | C16 | H18 | 60.0° | 60.0° |
| C15 | C13 | C16 | H19 | 60.0° | 60.0° |
| C14 | C13 | O1 | C12 | 59.3° | 60.0° |
| C13 | C14 | H2 | H3 | 120.0° | 120.0° |
| C13 | C14 | H2 | H4 | 120.0° | 120.0° |
| C13 | C14 | H3 | H4 | 120.0° | 119.9° |
| C14 | C13 | C15 | H14 | 59.6° | 60.0° |
| C14 | C13 | C15 | H15 | 179.6° | 180.0° |
| C14 | C13 | C15 | H16 | 60.4° | 60.0° |
| C14 | C13 | C16 | H17 | 61.1° | 60.0° |
| C14 | C13 | C16 | H18 | 58.9° | 180.0° |
| C14 | C13 | C16 | H19 | 178.9° | 60.0° |
| C13 | O1 | C12 | O2 | 5.4° | 0.0° |
| C13 | O1 | C12 | N1 | 159.3° | 179.9° |
| O1 | C13 | C14 | H2 | 53.9° | 60.0° |
| O1 | C13 | C14 | H3 | 173.9° | 180.0° |
| O1 | C13 | C14 | H4 | 66.1° | 60.0° |
| O1 | C13 | C15 | H14 | 59.6° | 180.0° |
| O1 | C13 | C15 | H15 | 60.4° | 60.0° |
| O1 | C13 | C15 | H16 | 179.6° | 59.9° |
| O1 | C13 | C16 | H17 | 64.3° | 59.9° |
| O1 | C13 | C16 | H18 | 175.7° | 60.0° |
| O1 | C13 | C16 | H19 | 55.7° | 180.0° |
| O4 | N2 | C17 | H11 | 180.0° | 180.0° |
| O4 | N2 | C17 | O3 | 2.1° | 0.0° |
| O4 | N2 | C17 | C11 | 178.8° | 180.0° |
| O1 | C12 | O2 | N1 | 153.4° | 180.0° |
| O1 | C12 | N1 | C11 | 17.0° | 179.9° |
| O1 | C12 | N1 | H10 | 163.1° | 0.1° |
| N2 | C17 | O3 | C11 | 176.7° | 180.0° |
| N2 | C17 | C11 | N1 | 26.4° | 180.0° |
| N2 | C17 | C11 | C10 | 92.7° | 60.0° |
| N2 | C17 | C11 | H7 | 145.4° | 60.0° |
| C17 | N2 | O4 | H20 | 1.0° | 180.0° |
| O3 | C17 | C11 | N1 | 150.3° | 0.0° |
| O3 | C17 | C11 | C10 | 90.6° | 120.0° |
| O3 | C17 | C11 | H7 | 31.4° | 120.0° |
| O3 | C17 | N2 | H11 | 177.8° | 180.0° |
| O2 | C12 | N1 | C11 | 171.4° | 0.1° |
| O2 | C12 | N1 | H10 | 8.7° | 180.0° |
| C17 | C11 | N1 | C12 | 87.6° | 84.9° |
| C17 | C11 | N1 | C10 | 124.2° | 120.0° |
| C17 | C11 | N1 | H7 | 118.3° | 120.0° |
| C17 | C11 | C10 | H7 | 122.0° | 120.0° |
| C17 | C11 | C10 | C9 | 53.0° | 100.0° |
| C17 | C11 | C10 | C18 | 129.8° | 80.0° |
| C17 | C11 | N1 | H10 | 92.4° | 95.0° |
| C11 | C17 | N2 | H11 | 1.2° | 0.0° |
| C12 | N1 | C11 | H10 | 180.0° | 179.9° |
| C12 | N1 | C11 | C10 | 148.2° | 155.0° |
| C12 | N1 | C11 | H7 | 30.7° | 35.1° |
| N1 | C11 | C10 | H7 | 118.2° | 119.9° |
| N1 | C11 | C10 | C9 | 66.9° | 139.9° |
| N1 | C11 | C10 | C18 | 110.4° | 40.0° |
| C11 | C10 | C9 | C18 | 177.2° | 180.0° |
| C11 | C10 | C9 | C8 | 178.0° | 180.0° |
| C11 | C10 | C18 | C19 | 178.2° | 179.8° |
| C11 | C10 | C9 | H9 | 2.0° | 0.0° |
| C10 | C11 | N1 | H10 | 31.8° | 25.1° |
| C11 | C10 | C18 | H21 | 1.7° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C10 | C18 | C19 | 1.0° | 0.2° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | C11 | H7 | 175.0° | 20.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C18 | H21 | 179.0° | 180.0° |
| C18 | C10 | C9 | C8 | 0.8° | 0.0° |
| C10 | C18 | C19 | H21 | 180.0° | 179.8° |
| C10 | C18 | C19 | C7 | 0.4° | 0.4° |
| C18 | C10 | C11 | H7 | 7.8° | 159.9° |
| C18 | C10 | C9 | H9 | 179.2° | 180.0° |
| C10 | C18 | C19 | H22 | 179.6° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C19 | 0.7° | 0.2° |
| C9 | C8 | C7 | C1 | 177.7° | 179.9° |
| C18 | C19 | C7 | C8 | 0.5° | 0.4° |
| C18 | C19 | C7 | H22 | 180.0° | 179.6° |
| C18 | C19 | C7 | C1 | 177.6° | 179.8° |
| C8 | C7 | C19 | C1 | 177.1° | 179.8° |
| C8 | C7 | C1 | C2 | 130.9° | 180.0° |
| C8 | C7 | C1 | C6 | 52.4° | 0.3° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C19 | H22 | 179.6° | 180.0° |
| C19 | C7 | C1 | C2 | 52.0° | 0.3° |
| C19 | C7 | C1 | C6 | 124.7° | 179.9° |
| C19 | C7 | C8 | H8 | 179.3° | 179.7° |
| C7 | C19 | C18 | H21 | 179.6° | 179.8° |
| C7 | C1 | C2 | C6 | 176.5° | 179.7° |
| C7 | C1 | C2 | C3 | 178.2° | 180.0° |
| C7 | C1 | C6 | C5 | 178.3° | 180.0° |
| C7 | C1 | C6 | H6 | 1.7° | 0.0° |
| C1 | C7 | C8 | H8 | 2.3° | 0.0° |
| C7 | C1 | C2 | H13 | 1.8° | 0.0° |
| C1 | C7 | C19 | H22 | 2.5° | 0.2° |
| C1 | C2 | C3 | H13 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.3° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C2 | C1 | C6 | H6 | 178.4° | 179.7° |
| C1 | C2 | C3 | H12 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H5 | 179.4° | 179.9° |
| C6 | C1 | C2 | H13 | 178.3° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H12 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | C3 | H12 | 179.9° | 179.7° |
| C3 | C4 | C5 | H5 | 179.7° | 179.8° |
| C4 | C3 | C2 | H13 | 179.2° | 179.9° |
| H1 | C4 | C5 | H5 | 0.3° | 0.1° |
| H1 | C4 | C3 | H12 | 0.1° | 0.0° |
| H2 | C14 | H3 | H4 | 120.0° | 120.1° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| H7 | C11 | N1 | H10 | 149.3° | 145.1° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| H11 | N2 | O4 | H20 | 179.0° | 0.0° |
| H12 | C3 | C2 | H13 | 0.9° | 0.0° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H17 | C16 | H18 | H19 | 120.0° | 120.0° |
| H21 | C18 | C19 | H22 | 0.4° | 0.2° |
