2NS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O3 | sing | 1.43Å | 1.43Å | |
| C23 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | C17 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C14 | sing | 1.38Å | 1.36Å | |
| N4 | C15 | sing | 1.40Å | 1.41Å | |
| N3 | C14 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | O3 | sing | 1.36Å | 1.39Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C19 | O2 | sing | 1.36Å | 1.37Å | |
| C7 | C12 | doub | 1.40Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| O2 | C21 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | C13 | sing | 1.36Å | 1.32Å | Aromatic |
| N2 | C13 | doub | 1.30Å | 1.36Å | Aromatic |
| C23 | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | 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 | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O3 | C18 | 115.5° | 117.0° |
| O3 | C22 | H5 | 109.5° | 109.5° |
| O3 | C22 | H6 | 109.5° | 109.5° |
| O3 | C22 | H7 | 109.4° | 109.4° |
| C23 | O4 | C17 | 118.1° | 117.0° |
| O4 | C23 | H1 | 109.5° | 109.5° |
| O4 | C23 | H2 | 109.4° | 109.5° |
| O4 | C23 | H3 | 109.4° | 109.5° |
| O4 | C17 | C16 | 124.3° | 120.0° |
| O4 | C17 | C18 | 115.5° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | H4 | 120.0° | 120.0° |
| C16 | C15 | N4 | 115.8° | 120.0° |
| C16 | C15 | C20 | 120.3° | 120.0° |
| C15 | C16 | H4 | 120.0° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.2° |
| C8 | C9 | C10 | 120.8° | 120.7° |
| C8 | C9 | H20 | 119.6° | 119.6° |
| C9 | C8 | H21 | 119.5° | 119.9° |
| C8 | C7 | C6 | 118.9° | 120.2° |
| C8 | C7 | C12 | 119.8° | 119.6° |
| C7 | C8 | H21 | 119.5° | 119.9° |
| C17 | C18 | O3 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| C9 | C10 | C11 | 118.5° | 120.1° |
| C9 | C10 | H19 | 120.7° | 120.0° |
| C10 | C9 | H20 | 119.6° | 119.7° |
| C14 | N4 | C15 | 130.6° | 120.0° |
| N4 | C14 | N3 | 125.8° | 125.0° |
| N4 | C14 | O1 | 117.2° | 125.0° |
| C14 | N4 | H12 | 114.7° | 120.0° |
| N4 | C15 | C20 | 123.8° | 119.9° |
| C15 | N4 | H12 | 114.7° | 119.9° |
| C14 | N3 | C2 | 101.1° | 108.7° |
| N3 | C14 | O1 | 116.9° | 110.0° |
| N3 | C2 | C3 | 130.4° | 133.6° |
| N3 | C2 | C1 | 110.3° | 106.6° |
| C14 | O1 | C1 | 103.1° | 108.2° |
| C15 | C20 | C19 | 119.8° | 120.0° |
| C15 | C20 | H11 | 120.1° | 120.0° |
| O1 | C1 | C2 | 108.6° | 106.4° |
| O1 | C1 | C6 | 128.9° | 133.8° |
| C3 | C2 | C1 | 119.3° | 119.8° |
| C2 | C3 | C4 | 118.8° | 120.0° |
| C2 | C3 | H13 | 120.6° | 120.0° |
| C2 | C1 | C6 | 122.5° | 119.8° |
| O3 | C18 | C19 | 120.6° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | O2 | 115.6° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.6° |
| C4 | C3 | H13 | 120.6° | 120.0° |
| C3 | C4 | H14 | 119.4° | 119.7° |
| C1 | C6 | C5 | 117.5° | 119.6° |
| C1 | C6 | C7 | 120.8° | 120.2° |
| C4 | C5 | C6 | 120.8° | 120.3° |
| C5 | C4 | H14 | 119.4° | 119.7° |
| C4 | C5 | H15 | 119.6° | 119.8° |
| C20 | C19 | O2 | 124.4° | 120.0° |
| C19 | C20 | H11 | 120.1° | 120.0° |
| C5 | C6 | C7 | 121.7° | 120.2° |
| C6 | C5 | H15 | 119.6° | 119.9° |
| C6 | C7 | C12 | 121.3° | 120.2° |
| C19 | O2 | C21 | 118.1° | 117.0° |
| C7 | C12 | C11 | 115.9° | 119.8° |
| C7 | C12 | N1 | 133.5° | 134.1° |
| C10 | C11 | C12 | 124.0° | 119.5° |
| C10 | C11 | N2 | 130.9° | 133.5° |
| C11 | C10 | H19 | 120.7° | 120.0° |
| O2 | C21 | H8 | 109.5° | 109.4° |
| O2 | C21 | H9 | 109.4° | 109.4° |
| O2 | C21 | H10 | 109.4° | 109.5° |
| C11 | C12 | N1 | 110.5° | 106.1° |
| C12 | C11 | N2 | 105.1° | 106.9° |
| C12 | N1 | C13 | 103.7° | 107.3° |
| C12 | N1 | H16 | 128.2° | 126.4° |
| C11 | N2 | C13 | 106.6° | 109.6° |
| N1 | C13 | N2 | 114.1° | 110.0° |
| C13 | N1 | H16 | 128.1° | 126.3° |
| N1 | C13 | H17 | 123.0° | 125.0° |
| N2 | C13 | H17 | 123.0° | 125.0° |
| H1 | C23 | H2 | 109.5° | 109.5° |
| H1 | C23 | H3 | 109.5° | 109.4° |
| H2 | C23 | H3 | 109.5° | 109.4° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H7 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O3 | C18 | C17 | 97.9° | 89.9° |
| C22 | O3 | C18 | C19 | 81.6° | 90.0° |
| O3 | C22 | H5 | H6 | 120.0° | 120.0° |
| O3 | C22 | H5 | H7 | 120.0° | 119.9° |
| O3 | C22 | H6 | H7 | 120.0° | 119.9° |
| C23 | O4 | C17 | C16 | 2.4° | 0.3° |
| C23 | O4 | C17 | C18 | 177.4° | 180.0° |
| O4 | C23 | H1 | H2 | 120.0° | 120.0° |
| O4 | C23 | H1 | H3 | 120.0° | 120.0° |
| O4 | C23 | H2 | H3 | 120.0° | 120.0° |
| O4 | C17 | C16 | C18 | 179.7° | 179.6° |
| O4 | C17 | C16 | C15 | 179.5° | 179.9° |
| O4 | C17 | C18 | O3 | 2.2° | 0.1° |
| O4 | C17 | C18 | C19 | 178.3° | 180.0° |
| C17 | O4 | C23 | H1 | 180.0° | 180.0° |
| C17 | O4 | C23 | H2 | 60.0° | 60.0° |
| C17 | O4 | C23 | H3 | 60.0° | 60.0° |
| O4 | C17 | C16 | H4 | 0.5° | 0.1° |
| C17 | C16 | C15 | H4 | 180.0° | 180.0° |
| C17 | C16 | C15 | N4 | 179.3° | 180.0° |
| C17 | C16 | C15 | C20 | 0.9° | 0.0° |
| C16 | C17 | C18 | O3 | 178.1° | 179.8° |
| C16 | C17 | C18 | C19 | 1.4° | 0.3° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C16 | C15 | N4 | C14 | 169.3° | 149.4° |
| C16 | C15 | N4 | C20 | 178.4° | 180.0° |
| C16 | C15 | C20 | C19 | 0.7° | 0.3° |
| C16 | C15 | C20 | H11 | 179.3° | 180.0° |
| C16 | C15 | N4 | H12 | 10.7° | 30.6° |
| C9 | C8 | C7 | H21 | 180.0° | 179.5° |
| C8 | C9 | C10 | H20 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 179.3° | 179.8° |
| C9 | C8 | C7 | C12 | 1.4° | 0.5° |
| C8 | C9 | C10 | C11 | 0.7° | 0.3° |
| C8 | C9 | C10 | H19 | 179.3° | 179.8° |
| C7 | C8 | C9 | C10 | 0.4° | 0.5° |
| C8 | C7 | C6 | C1 | 48.2° | 115.5° |
| C8 | C7 | C6 | C5 | 134.8° | 64.7° |
| C8 | C7 | C6 | C12 | 179.3° | 179.7° |
| C8 | C7 | C12 | C11 | 1.2° | 0.3° |
| C8 | C7 | C12 | N1 | 175.8° | 179.8° |
| C7 | C8 | C9 | H20 | 179.6° | 179.7° |
| C17 | C18 | O3 | C19 | 179.5° | 179.9° |
| C17 | C18 | C19 | C20 | 1.6° | 0.1° |
| C17 | C18 | C19 | O2 | 178.4° | 179.9° |
| C18 | C17 | C16 | H4 | 179.8° | 179.7° |
| C9 | C10 | C11 | H19 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C9 | C10 | C11 | N2 | 176.4° | 180.0° |
| C10 | C9 | C8 | H21 | 179.6° | 180.0° |
| C14 | N4 | C15 | H12 | 180.0° | 180.0° |
| N4 | C14 | N3 | O1 | 176.7° | 179.7° |
| N4 | C14 | N3 | C2 | 176.2° | 180.0° |
| C14 | N4 | C15 | C20 | 12.4° | 30.6° |
| N4 | C14 | O1 | C1 | 176.3° | 180.0° |
| C15 | N4 | C14 | N3 | 175.7° | 5.8° |
| C15 | N4 | C14 | O1 | 1.0° | 173.9° |
| N4 | C15 | C20 | C19 | 178.9° | 179.8° |
| N4 | C15 | C16 | H4 | 0.7° | 0.0° |
| N4 | C15 | C20 | H11 | 1.1° | 0.0° |
| N3 | C14 | O1 | C1 | 0.7° | 0.3° |
| C14 | N3 | C2 | C3 | 179.5° | 179.9° |
| C14 | N3 | C2 | C1 | 0.0° | 0.2° |
| N3 | C14 | N4 | H12 | 4.3° | 174.2° |
| C2 | N3 | C14 | O1 | 0.5° | 0.3° |
| N3 | C2 | C1 | O1 | 0.4° | 0.0° |
| N3 | C2 | C3 | C1 | 179.5° | 179.9° |
| N3 | C2 | C3 | C4 | 179.4° | 180.0° |
| N3 | C2 | C1 | C6 | 178.8° | 179.8° |
| N3 | C2 | C3 | H13 | 0.6° | 0.0° |
| C14 | O1 | C1 | C2 | 0.7° | 0.2° |
| C14 | O1 | C1 | C6 | 178.5° | 179.6° |
| O1 | C14 | N4 | H12 | 178.9° | 6.2° |
| C15 | C20 | C19 | C18 | 0.6° | 0.2° |
| C15 | C20 | C19 | H11 | 180.0° | 179.8° |
| C15 | C20 | C19 | O2 | 179.4° | 179.8° |
| C20 | C15 | C16 | H4 | 179.1° | 180.0° |
| C20 | C15 | N4 | H12 | 167.7° | 149.5° |
| O1 | C1 | C2 | C3 | 180.0° | 179.9° |
| O1 | C1 | C2 | C6 | 179.2° | 179.8° |
| O1 | C1 | C6 | C5 | 180.0° | 179.9° |
| O1 | C1 | C6 | C7 | 2.9° | 0.1° |
| C2 | C3 | C4 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.3° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H14 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C6 | C5 | 1.0° | 0.3° |
| C2 | C1 | C6 | C7 | 176.1° | 179.9° |
| C1 | C2 | C3 | H13 | 180.0° | 179.8° |
| O3 | C18 | C19 | C20 | 177.9° | 180.0° |
| O3 | C18 | C19 | O2 | 2.1° | 0.1° |
| C18 | O3 | C22 | H5 | 180.0° | 60.0° |
| C18 | O3 | C22 | H6 | 60.0° | 60.1° |
| C18 | O3 | C22 | H7 | 60.0° | 179.9° |
| C18 | C19 | C20 | O2 | 180.0° | 180.0° |
| C18 | C19 | O2 | C21 | 174.6° | 180.0° |
| C18 | C19 | C20 | H11 | 179.4° | 180.0° |
| C3 | C4 | C5 | H14 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H15 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | C7 | 177.1° | 179.8° |
| C1 | C6 | C7 | C12 | 131.1° | 64.8° |
| C1 | C6 | C5 | H15 | 179.5° | 179.8° |
| C4 | C5 | C6 | H15 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 176.6° | 179.9° |
| C5 | C4 | C3 | H13 | 179.6° | 180.0° |
| C20 | C19 | O2 | C21 | 5.4° | 0.0° |
| C5 | C6 | C7 | C12 | 45.9° | 115.0° |
| C6 | C5 | C4 | H14 | 179.8° | 180.0° |
| C6 | C7 | C12 | C11 | 179.5° | 180.0° |
| C6 | C7 | C12 | N1 | 3.4° | 0.1° |
| C7 | C6 | C5 | H15 | 3.4° | 0.0° |
| C6 | C7 | C8 | H21 | 0.7° | 0.3° |
| C19 | O2 | C21 | H8 | 180.0° | 180.0° |
| C19 | O2 | C21 | H9 | 60.0° | 60.0° |
| C19 | O2 | C21 | H10 | 60.0° | 60.0° |
| O2 | C19 | C20 | H11 | 0.6° | 0.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C7 | C12 | C11 | N1 | 177.7° | 180.0° |
| C7 | C12 | C11 | N2 | 178.0° | 180.0° |
| C7 | C12 | N1 | C13 | 177.3° | 180.0° |
| C7 | C12 | N1 | H16 | 2.7° | 0.0° |
| C12 | C7 | C8 | H21 | 178.6° | 180.0° |
| C10 | C11 | C12 | N2 | 177.8° | 180.0° |
| C10 | C11 | C12 | N1 | 177.6° | 180.0° |
| C10 | C11 | N2 | C13 | 177.4° | 180.0° |
| C11 | C10 | C9 | H20 | 179.3° | 180.0° |
| O2 | C21 | H8 | H9 | 120.0° | 119.9° |
| O2 | C21 | H8 | H10 | 120.0° | 120.0° |
| O2 | C21 | H9 | H10 | 120.0° | 120.0° |
| C11 | C12 | N1 | C13 | 0.1° | 0.0° |
| C12 | C11 | N2 | C13 | 0.3° | 0.0° |
| C11 | C12 | N1 | H16 | 179.9° | 179.9° |
| C12 | C11 | C10 | H19 | 179.2° | 180.0° |
| N1 | C12 | C11 | N2 | 0.2° | 0.0° |
| C12 | N1 | C13 | H16 | 180.0° | 180.0° |
| C12 | N1 | C13 | N2 | 0.1° | 0.0° |
| C12 | N1 | C13 | H17 | 179.9° | 180.0° |
| C11 | N2 | C13 | N1 | 0.2° | 0.0° |
| C11 | N2 | C13 | H17 | 179.8° | 180.0° |
| N2 | C11 | C10 | H19 | 3.6° | 0.0° |
| N1 | C13 | N2 | H17 | 180.0° | 179.9° |
| N2 | C13 | N1 | H16 | 179.9° | 179.9° |
| H1 | C23 | H2 | H3 | 120.0° | 120.0° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H8 | C21 | H9 | H10 | 120.0° | 120.0° |
| H13 | C3 | C4 | H14 | 0.4° | 0.0° |
| H14 | C4 | C5 | H15 | 0.2° | 0.0° |
| H16 | N1 | C13 | H17 | 0.1° | 0.0° |
| H19 | C10 | C9 | H20 | 0.7° | 0.0° |
| H20 | C9 | C8 | H21 | 0.4° | 0.2° |
