N48
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | trip | 1.14Å | 1.14Å | |
| O3 | C14 | doub | 1.22Å | 1.22Å | |
| C9 | C6 | sing | 1.43Å | 1.43Å | |
| C14 | C13 | sing | 1.41Å | 1.41Å | |
| C14 | N2 | sing | 1.35Å | 1.39Å | |
| C13 | C12 | doub | 1.36Å | 1.34Å | |
| C15 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C16 | sing | 1.38Å | 1.42Å | |
| C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C18 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | sing | 1.46Å | 1.44Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.77Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| C2 | N | sing | 1.40Å | 1.45Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.64Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C9 | C6 | 177.7° | 179.9° |
| O3 | C14 | C13 | 124.5° | 119.2° |
| O3 | C14 | N2 | 120.2° | 119.1° |
| C9 | C6 | C5 | 120.5° | 120.2° |
| C9 | C6 | C7 | 119.7° | 120.1° |
| C13 | C14 | N2 | 115.3° | 121.7° |
| C14 | C13 | C12 | 126.0° | 120.3° |
| C14 | C13 | H1 | 117.0° | 119.8° |
| C14 | N2 | C15 | 117.1° | 119.6° |
| C14 | N2 | C16 | 122.2° | 120.9° |
| C13 | C12 | C18 | 121.1° | 120.7° |
| C13 | C12 | C11 | 118.5° | 118.6° |
| C12 | C13 | H1 | 117.0° | 119.9° |
| C15 | N2 | C16 | 120.6° | 119.5° |
| N2 | C15 | H5 | 109.5° | 109.4° |
| N2 | C15 | H6 | 109.4° | 109.4° |
| N2 | C15 | H7 | 109.5° | 109.4° |
| N2 | C16 | C11 | 119.5° | 119.6° |
| N2 | C16 | C17 | 119.8° | 120.7° |
| C5 | C6 | C7 | 119.7° | 119.7° |
| C6 | C5 | C4 | 120.3° | 119.9° |
| C6 | C5 | H16 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.4° | 119.9° |
| C6 | C7 | H15 | 119.8° | 120.1° |
| C18 | C12 | C11 | 120.5° | 120.7° |
| C12 | C18 | H2 | 109.5° | 109.4° |
| C12 | C18 | H3 | 109.5° | 109.5° |
| C12 | C18 | H4 | 109.5° | 109.4° |
| C12 | C11 | C16 | 118.4° | 119.0° |
| C12 | C11 | C10 | 122.6° | 121.0° |
| C5 | C4 | C3 | 119.6° | 120.2° |
| C4 | C5 | H16 | 119.9° | 120.1° |
| C5 | C4 | H17 | 120.2° | 119.9° |
| C7 | C8 | C3 | 119.6° | 120.1° |
| C7 | C8 | H14 | 120.2° | 119.9° |
| C8 | C7 | H15 | 119.8° | 120.1° |
| C11 | C16 | C17 | 120.6° | 119.7° |
| C16 | C11 | C10 | 119.0° | 120.0° |
| C16 | C17 | C1 | 119.3° | 119.9° |
| C16 | C17 | H8 | 120.3° | 120.0° |
| C11 | C10 | C2 | 120.8° | 119.6° |
| C11 | C10 | H12 | 119.6° | 120.2° |
| C17 | C1 | C2 | 120.9° | 120.5° |
| C17 | C1 | O | 123.7° | 119.7° |
| C1 | C17 | H8 | 120.4° | 120.0° |
| C4 | C3 | C8 | 120.4° | 120.3° |
| C4 | C3 | S | 119.9° | 119.9° |
| C3 | C4 | H17 | 120.2° | 119.9° |
| C8 | C3 | S | 119.7° | 119.8° |
| C3 | C8 | H14 | 120.2° | 119.9° |
| C10 | C2 | C1 | 119.3° | 120.3° |
| C10 | C2 | N | 119.4° | 119.9° |
| C2 | C10 | H12 | 119.6° | 120.1° |
| C3 | S | O1 | 107.0° | 106.4° |
| C3 | S | N | 108.9° | 107.2° |
| C3 | S | O2 | 108.2° | 106.4° |
| C2 | C1 | O | 115.4° | 119.8° |
| C1 | C2 | N | 121.2° | 119.9° |
| C1 | O | C | 117.0° | 117.0° |
| C2 | N | S | 126.5° | 120.0° |
| C2 | N | H13 | 105.0° | 120.0° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.4° | 109.4° |
| O | C | H11 | 109.5° | 109.5° |
| O1 | S | N | 111.3° | 106.4° |
| O1 | S | O2 | 119.4° | 123.2° |
| N | S | O2 | 101.8° | 106.4° |
| S | N | H13 | 105.1° | 120.0° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| H2 | C18 | H4 | 109.5° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H5 | C15 | H7 | 109.4° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C6 | C5 | 157.8° | 2.1° |
| N1 | C9 | C6 | C7 | 19.0° | 178.2° |
| O3 | C14 | C13 | N2 | 176.9° | 179.7° |
| O3 | C14 | C13 | C12 | 176.0° | 179.9° |
| O3 | C14 | N2 | C15 | 0.1° | 0.0° |
| O3 | C14 | N2 | C16 | 179.1° | 180.0° |
| O3 | C14 | C13 | H1 | 4.0° | 0.1° |
| C9 | C6 | C5 | C7 | 176.8° | 179.7° |
| C9 | C6 | C5 | C4 | 177.4° | 180.0° |
| C9 | C6 | C7 | C8 | 178.2° | 179.7° |
| C9 | C6 | C7 | H15 | 1.9° | 0.2° |
| C9 | C6 | C5 | H16 | 2.6° | 0.3° |
| C14 | C13 | C12 | H1 | 180.0° | 179.9° |
| C13 | C14 | N2 | C15 | 176.9° | 179.7° |
| C13 | C14 | N2 | C16 | 2.1° | 0.3° |
| C14 | C13 | C12 | C18 | 176.3° | 180.0° |
| C14 | C13 | C12 | C11 | 3.8° | 0.1° |
| N2 | C14 | C13 | C12 | 0.9° | 0.4° |
| C14 | N2 | C15 | C16 | 179.1° | 180.0° |
| C14 | N2 | C16 | C11 | 2.0° | 0.1° |
| C14 | N2 | C16 | C17 | 176.8° | 180.0° |
| N2 | C14 | C13 | H1 | 179.1° | 179.8° |
| C14 | N2 | C15 | H5 | 180.0° | 0.0° |
| C14 | N2 | C15 | H6 | 60.0° | 120.0° |
| C14 | N2 | C15 | H7 | 60.0° | 120.0° |
| C13 | C12 | C18 | C11 | 179.9° | 179.9° |
| C13 | C12 | C11 | C16 | 3.7° | 0.2° |
| C13 | C12 | C11 | C10 | 174.4° | 179.9° |
| C13 | C12 | C18 | H2 | 180.0° | 0.1° |
| C13 | C12 | C18 | H3 | 60.0° | 119.9° |
| C13 | C12 | C18 | H4 | 60.0° | 120.0° |
| C15 | N2 | C16 | C11 | 177.0° | 179.9° |
| C15 | N2 | C16 | C17 | 4.1° | 0.0° |
| N2 | C15 | H5 | H6 | 120.0° | 120.0° |
| N2 | C15 | H5 | H7 | 120.0° | 119.9° |
| N2 | C15 | H6 | H7 | 120.0° | 120.0° |
| N2 | C16 | C11 | C12 | 1.0° | 0.3° |
| N2 | C16 | C11 | C17 | 178.8° | 179.9° |
| N2 | C16 | C11 | C10 | 177.2° | 180.0° |
| N2 | C16 | C17 | C1 | 178.0° | 180.0° |
| C16 | N2 | C15 | H5 | 0.9° | 180.0° |
| C16 | N2 | C15 | H6 | 120.9° | 60.0° |
| C16 | N2 | C15 | H7 | 119.1° | 60.0° |
| N2 | C16 | C17 | H8 | 2.1° | 0.1° |
| C6 | C5 | C4 | H16 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 1.3° | 0.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.5° |
| C5 | C6 | C7 | H15 | 178.7° | 179.9° |
| C6 | C5 | C4 | H17 | 179.3° | 179.9° |
| C7 | C6 | C5 | C4 | 0.6° | 0.3° |
| C6 | C7 | C8 | H15 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 0.8° | 0.0° |
| C6 | C7 | C8 | H14 | 179.2° | 180.0° |
| C7 | C6 | C5 | H16 | 179.4° | 180.0° |
| C18 | C12 | C11 | C16 | 176.4° | 179.7° |
| C18 | C12 | C11 | C10 | 5.5° | 0.0° |
| C18 | C12 | C13 | H1 | 3.7° | 0.1° |
| C12 | C18 | H2 | H3 | 120.0° | 120.0° |
| C12 | C18 | H2 | H4 | 120.0° | 119.9° |
| C12 | C18 | H3 | H4 | 120.0° | 120.0° |
| C12 | C11 | C16 | C10 | 178.2° | 179.7° |
| C12 | C11 | C16 | C17 | 179.8° | 179.8° |
| C12 | C11 | C10 | C2 | 179.6° | 179.7° |
| C11 | C12 | C13 | H1 | 176.2° | 180.0° |
| C11 | C12 | C18 | H2 | 0.1° | 180.0° |
| C11 | C12 | C18 | H3 | 120.1° | 60.0° |
| C11 | C12 | C18 | H4 | 120.0° | 60.1° |
| C12 | C11 | C10 | H12 | 0.4° | 0.0° |
| C5 | C4 | C3 | H17 | 180.0° | 179.5° |
| C5 | C4 | C3 | C8 | 1.2° | 0.5° |
| C5 | C4 | C3 | S | 179.8° | 179.7° |
| C7 | C8 | C3 | C4 | 0.5° | 0.2° |
| C7 | C8 | C3 | H14 | 180.0° | 179.9° |
| C7 | C8 | C3 | S | 179.1° | 180.0° |
| C11 | C16 | C17 | C1 | 0.9° | 0.1° |
| C16 | C11 | C10 | C2 | 1.5° | 0.0° |
| C11 | C16 | C17 | H8 | 179.1° | 180.0° |
| C16 | C11 | C10 | H12 | 178.5° | 179.7° |
| C17 | C16 | C11 | C10 | 1.6° | 0.1° |
| C16 | C17 | C1 | H8 | 180.0° | 179.9° |
| C16 | C17 | C1 | C2 | 0.1° | 0.0° |
| C16 | C17 | C1 | O | 176.9° | 179.9° |
| C11 | C10 | C2 | H12 | 180.0° | 179.8° |
| C11 | C10 | C2 | C1 | 0.6° | 0.0° |
| C11 | C10 | C2 | N | 179.8° | 180.0° |
| C17 | C1 | C2 | C10 | 0.2° | 0.0° |
| C17 | C1 | C2 | O | 177.0° | 180.0° |
| C17 | C1 | C2 | N | 179.4° | 180.0° |
| C17 | C1 | O | C | 28.1° | 0.1° |
| C4 | C3 | C8 | S | 178.6° | 179.8° |
| C4 | C3 | S | O1 | 24.9° | 156.2° |
| C4 | C3 | S | N | 145.3° | 90.2° |
| C4 | C3 | S | O2 | 104.9° | 23.3° |
| C4 | C3 | C8 | H14 | 179.5° | 179.7° |
| C3 | C4 | C5 | H16 | 179.3° | 179.7° |
| C8 | C3 | S | O1 | 153.7° | 23.6° |
| C8 | C3 | S | N | 33.3° | 90.0° |
| C8 | C3 | S | O2 | 76.5° | 156.5° |
| C3 | C8 | C7 | H15 | 179.3° | 180.0° |
| C8 | C3 | C4 | H17 | 178.7° | 180.0° |
| C10 | C2 | C1 | N | 179.7° | 180.0° |
| C10 | C2 | C1 | O | 177.3° | 180.0° |
| C10 | C2 | N | S | 32.4° | 35.5° |
| C10 | C2 | N | H13 | 89.9° | 144.5° |
| C3 | S | N | C2 | 59.0° | 60.3° |
| C3 | S | O1 | N | 118.8° | 114.1° |
| C3 | S | O1 | O2 | 123.1° | 122.9° |
| C3 | S | N | O2 | 114.1° | 113.5° |
| C3 | S | N | H13 | 178.8° | 119.6° |
| S | C3 | C8 | H14 | 0.9° | 0.1° |
| S | C3 | C4 | H17 | 0.1° | 0.2° |
| C2 | C1 | O | C | 148.9° | 180.0° |
| C1 | C2 | N | S | 147.9° | 144.5° |
| C2 | C1 | C17 | H8 | 179.9° | 180.0° |
| C1 | C2 | C10 | H12 | 179.4° | 179.8° |
| C1 | C2 | N | H13 | 89.8° | 35.5° |
| O | C1 | C2 | N | 2.4° | 0.0° |
| O | C1 | C17 | H8 | 3.1° | 0.0° |
| C1 | O | C | H9 | 180.0° | 180.0° |
| C1 | O | C | H10 | 60.0° | 60.0° |
| C1 | O | C | H11 | 60.0° | 60.0° |
| C2 | N | S | O1 | 58.7° | 173.9° |
| C2 | N | S | H13 | 122.2° | 180.0° |
| C2 | N | S | O2 | 173.1° | 53.2° |
| N | C2 | C10 | H12 | 0.2° | 0.2° |
| O | C | H9 | H10 | 120.0° | 119.9° |
| O | C | H9 | H11 | 120.0° | 120.1° |
| O | C | H10 | H11 | 120.0° | 120.0° |
| O1 | S | N | O2 | 128.3° | 133.0° |
| O1 | S | N | H13 | 63.6° | 6.1° |
| O2 | S | N | H13 | 64.7° | 126.9° |
| H2 | C18 | H3 | H4 | 120.0° | 120.1° |
| H5 | C15 | H6 | H7 | 120.0° | 120.1° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H14 | C8 | C7 | H15 | 0.7° | 0.1° |
| H16 | C5 | C4 | H17 | 0.7° | 0.2° |
