N49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C20 | sing | 1.74Å | 1.69Å | |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | O02 | sing | 1.36Å | 1.34Å | |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| O02 | C16 | sing | 1.36Å | 1.42Å | |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.41Å | Aromatic |
| C05 | C09 | sing | 1.47Å | 1.43Å | |
| C04 | C07 | sing | 1.47Å | 1.41Å | |
| C09 | C10 | sing | 1.48Å | 1.45Å | |
| C09 | C08 | doub | 1.36Å | 1.36Å | |
| C07 | O01 | doub | 1.22Å | 1.27Å | |
| C07 | N01 | sing | 1.35Å | 1.39Å | |
| C10 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | N01 | sing | 1.36Å | 1.37Å | |
| N01 | C11 | sing | 1.46Å | 1.45Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N02 | sing | 1.40Å | 1.40Å | |
| N02 | S01 | sing | 1.66Å | 1.65Å | |
| O03 | S01 | doub | 1.42Å | 1.48Å | |
| S01 | C23 | sing | 1.81Å | 1.78Å | |
| S01 | O04 | doub | 1.42Å | 1.48Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C20 | C21 | 121.3° | 120.0° |
| CL01 | C20 | C19 | 121.1° | 120.0° |
| C20 | C21 | C22 | 121.4° | 120.1° |
| C21 | C20 | C19 | 117.6° | 120.1° |
| C20 | C21 | H14 | 119.3° | 119.9° |
| C21 | C22 | C17 | 118.5° | 119.9° |
| C22 | C21 | H14 | 119.3° | 120.0° |
| C21 | C22 | H15 | 120.8° | 120.0° |
| C20 | C19 | C18 | 120.7° | 120.0° |
| C20 | C19 | H13 | 119.7° | 120.0° |
| C22 | C17 | C18 | 121.3° | 119.9° |
| C22 | C17 | O02 | 114.6° | 120.0° |
| C17 | C22 | H15 | 120.7° | 120.0° |
| C19 | C18 | C17 | 120.4° | 120.0° |
| C19 | C18 | H12 | 119.8° | 120.0° |
| C18 | C19 | H13 | 119.6° | 120.0° |
| C18 | C17 | O02 | 124.0° | 120.1° |
| C17 | C18 | H12 | 119.8° | 120.1° |
| C17 | O02 | C16 | 122.1° | 118.0° |
| C02 | C01 | C06 | 120.4° | 120.7° |
| C01 | C02 | C03 | 118.8° | 120.7° |
| C02 | C01 | H1 | 119.8° | 119.6° |
| C01 | C02 | H2 | 120.6° | 119.7° |
| C01 | C06 | C05 | 122.0° | 119.6° |
| C06 | C01 | H1 | 119.8° | 119.7° |
| C01 | C06 | H4 | 119.0° | 120.2° |
| C02 | C03 | C04 | 121.2° | 119.5° |
| C03 | C02 | H2 | 120.6° | 119.6° |
| C02 | C03 | H3 | 119.4° | 120.2° |
| O02 | C16 | C15 | 121.8° | 120.1° |
| O02 | C16 | C10 | 116.6° | 120.1° |
| C06 | C05 | C04 | 117.9° | 119.7° |
| C06 | C05 | C09 | 122.5° | 121.9° |
| C05 | C06 | H4 | 119.0° | 120.3° |
| C03 | C04 | C05 | 119.6° | 119.8° |
| C03 | C04 | C07 | 120.1° | 121.9° |
| C04 | C03 | H3 | 119.4° | 120.2° |
| C15 | C16 | C10 | 121.1° | 119.9° |
| C16 | C15 | C14 | 121.1° | 120.2° |
| C16 | C15 | H11 | 119.4° | 119.9° |
| C16 | C10 | C09 | 121.3° | 120.1° |
| C16 | C10 | C12 | 117.2° | 119.8° |
| C15 | C14 | C13 | 118.1° | 120.2° |
| C15 | C14 | H10 | 121.0° | 119.9° |
| C14 | C15 | H11 | 119.4° | 119.9° |
| C04 | C05 | C09 | 119.6° | 118.3° |
| C05 | C04 | C07 | 120.3° | 118.3° |
| C05 | C09 | C10 | 123.7° | 120.4° |
| C05 | C09 | C08 | 117.6° | 119.2° |
| C04 | C07 | O01 | 123.4° | 120.2° |
| C04 | C07 | N01 | 118.3° | 119.5° |
| C10 | C09 | C08 | 118.7° | 120.4° |
| C09 | C10 | C12 | 121.5° | 120.1° |
| C09 | C08 | N01 | 123.2° | 122.2° |
| C09 | C08 | H5 | 118.4° | 118.9° |
| O01 | C07 | N01 | 118.4° | 120.3° |
| C07 | N01 | C08 | 121.0° | 122.4° |
| C07 | N01 | C11 | 120.4° | 118.8° |
| C10 | C12 | C13 | 122.3° | 119.8° |
| C10 | C12 | H9 | 118.8° | 120.1° |
| C14 | C13 | C12 | 119.8° | 120.1° |
| C14 | C13 | N02 | 115.7° | 119.9° |
| C13 | C14 | H10 | 120.9° | 119.9° |
| C08 | N01 | C11 | 118.5° | 118.8° |
| N01 | C08 | H5 | 118.4° | 118.9° |
| N01 | C11 | H6 | 109.5° | 109.5° |
| N01 | C11 | H7 | 109.5° | 109.5° |
| N01 | C11 | H8 | 109.4° | 109.5° |
| C12 | C13 | N02 | 124.5° | 120.0° |
| C13 | C12 | H9 | 118.8° | 120.1° |
| C13 | N02 | S01 | 123.4° | 120.0° |
| C13 | N02 | H21 | 105.9° | 120.0° |
| N02 | S01 | O03 | 109.6° | 104.3° |
| N02 | S01 | C23 | 107.5° | 104.4° |
| N02 | S01 | O04 | 106.4° | 104.3° |
| S01 | N02 | H21 | 105.9° | 120.0° |
| O03 | S01 | C23 | 108.1° | 110.5° |
| O03 | S01 | O04 | 116.6° | 121.1° |
| C23 | S01 | O04 | 108.2° | 110.5° |
| S01 | C23 | C24 | 110.4° | 109.5° |
| S01 | C23 | H16 | 109.2° | 109.4° |
| S01 | C23 | H17 | 109.2° | 109.5° |
| C24 | C23 | H16 | 109.2° | 109.5° |
| C24 | C23 | H17 | 109.2° | 109.5° |
| C23 | C24 | H18 | 109.5° | 109.5° |
| C23 | C24 | H19 | 109.5° | 109.5° |
| C23 | C24 | H20 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.4° |
| H18 | C24 | H19 | 109.5° | 109.4° |
| H18 | C24 | H20 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C20 | C21 | C19 | 179.8° | 179.9° |
| CL01 | C20 | C21 | C22 | 177.7° | 179.7° |
| CL01 | C20 | C19 | C18 | 178.2° | 179.9° |
| CL01 | C20 | C19 | H13 | 1.8° | 0.1° |
| CL01 | C20 | C21 | H14 | 2.3° | 0.0° |
| C20 | C21 | C22 | H14 | 180.0° | 179.7° |
| C20 | C21 | C22 | C17 | 0.7° | 0.6° |
| C21 | C20 | C19 | C18 | 1.6° | 0.0° |
| C21 | C20 | C19 | H13 | 178.4° | 179.9° |
| C20 | C21 | C22 | H15 | 179.3° | 179.9° |
| C22 | C21 | C20 | C19 | 2.2° | 0.4° |
| C21 | C22 | C17 | H15 | 180.0° | 179.4° |
| C21 | C22 | C17 | C18 | 1.5° | 0.6° |
| C21 | C22 | C17 | O02 | 177.5° | 179.7° |
| C20 | C19 | C18 | H13 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.5° | 0.1° |
| C20 | C19 | C18 | H12 | 179.5° | 180.0° |
| C19 | C20 | C21 | H14 | 177.8° | 180.0° |
| C22 | C17 | C18 | C19 | 2.1° | 0.2° |
| C22 | C17 | C18 | O02 | 175.6° | 179.7° |
| C22 | C17 | O02 | C16 | 160.4° | 103.3° |
| C22 | C17 | C18 | H12 | 177.9° | 179.8° |
| C17 | C22 | C21 | H14 | 179.3° | 179.7° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | O02 | 177.7° | 180.0° |
| C18 | C17 | O02 | C16 | 23.8° | 77.0° |
| C17 | C18 | C19 | H13 | 179.5° | 180.0° |
| C18 | C17 | C22 | H15 | 178.5° | 180.0° |
| C17 | O02 | C16 | C15 | 43.7° | 5.6° |
| C17 | O02 | C16 | C10 | 143.6° | 175.0° |
| O02 | C17 | C18 | H12 | 2.4° | 0.0° |
| O02 | C17 | C22 | H15 | 2.6° | 0.3° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | H2 | 180.0° | 179.9° |
| C02 | C01 | C06 | C05 | 2.1° | 0.0° |
| C01 | C02 | C03 | C04 | 0.8° | 0.0° |
| C01 | C02 | C03 | H3 | 179.2° | 180.0° |
| C02 | C01 | C06 | H4 | 177.8° | 180.0° |
| C06 | C01 | C02 | C03 | 0.8° | 0.0° |
| C01 | C06 | C05 | H4 | 180.0° | 179.9° |
| C01 | C06 | C05 | C04 | 1.7° | 0.0° |
| C01 | C06 | C05 | C09 | 179.9° | 179.9° |
| C06 | C01 | C02 | H2 | 179.2° | 180.0° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.2° | 0.0° |
| C02 | C03 | C04 | C07 | 179.5° | 180.0° |
| C03 | C02 | C01 | H1 | 179.2° | 179.7° |
| O02 | C16 | C15 | C10 | 172.4° | 179.4° |
| O02 | C16 | C15 | C14 | 178.7° | 180.0° |
| O02 | C16 | C10 | C09 | 1.4° | 0.3° |
| O02 | C16 | C10 | C12 | 177.5° | 179.9° |
| O02 | C16 | C15 | H11 | 1.3° | 0.3° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C06 | C05 | C04 | C09 | 178.3° | 179.9° |
| C06 | C05 | C04 | C07 | 179.2° | 180.0° |
| C06 | C05 | C09 | C10 | 0.3° | 0.0° |
| C06 | C05 | C09 | C08 | 179.5° | 180.0° |
| C05 | C06 | C01 | H1 | 177.9° | 179.7° |
| C03 | C04 | C05 | C07 | 179.3° | 179.9° |
| C03 | C04 | C05 | C09 | 178.3° | 180.0° |
| C03 | C04 | C07 | O01 | 2.8° | 0.0° |
| C03 | C04 | C07 | N01 | 178.0° | 180.0° |
| C04 | C03 | C02 | H2 | 179.2° | 180.0° |
| C16 | C15 | C14 | H11 | 180.0° | 179.7° |
| C15 | C16 | C10 | C09 | 174.1° | 179.6° |
| C15 | C16 | C10 | C12 | 4.7° | 0.6° |
| C16 | C15 | C14 | C13 | 4.2° | 0.4° |
| C16 | C15 | C14 | H10 | 175.8° | 179.7° |
| C10 | C16 | C15 | C14 | 6.3° | 0.6° |
| C16 | C10 | C09 | C05 | 59.8° | 104.7° |
| C16 | C10 | C09 | C12 | 178.8° | 179.8° |
| C16 | C10 | C09 | C08 | 120.4° | 75.3° |
| C16 | C10 | C12 | C13 | 1.3° | 0.2° |
| C16 | C10 | C12 | H9 | 178.7° | 179.8° |
| C10 | C16 | C15 | H11 | 173.7° | 179.7° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.8° | 0.0° |
| C15 | C14 | C13 | N02 | 178.7° | 180.0° |
| C04 | C05 | C09 | C10 | 178.4° | 179.9° |
| C04 | C05 | C09 | C08 | 1.4° | 0.1° |
| C05 | C04 | C07 | O01 | 177.9° | 179.9° |
| C05 | C04 | C07 | N01 | 1.3° | 0.1° |
| C05 | C04 | C03 | H3 | 178.8° | 179.9° |
| C04 | C05 | C06 | H4 | 178.3° | 179.9° |
| C09 | C05 | C04 | C07 | 1.0° | 0.1° |
| C05 | C09 | C10 | C08 | 179.8° | 180.0° |
| C05 | C09 | C10 | C12 | 119.1° | 75.1° |
| C05 | C09 | C08 | N01 | 2.2° | 0.1° |
| C09 | C05 | C06 | H4 | 0.1° | 0.0° |
| C05 | C09 | C08 | H5 | 177.8° | 180.0° |
| C04 | C07 | O01 | N01 | 179.2° | 180.0° |
| C04 | C07 | N01 | C08 | 2.0° | 0.1° |
| C04 | C07 | N01 | C11 | 179.5° | 180.0° |
| C07 | C04 | C03 | H3 | 0.5° | 0.0° |
| C10 | C09 | C08 | N01 | 177.6° | 180.0° |
| C09 | C10 | C12 | C13 | 177.6° | 180.0° |
| C10 | C09 | C08 | H5 | 2.4° | 0.0° |
| C09 | C10 | C12 | H9 | 2.4° | 0.0° |
| C09 | C08 | N01 | C07 | 2.6° | 0.1° |
| C08 | C09 | C10 | C12 | 60.7° | 104.9° |
| C09 | C08 | N01 | H5 | 180.0° | 180.0° |
| C09 | C08 | N01 | C11 | 178.9° | 180.0° |
| O01 | C07 | N01 | C08 | 177.2° | 180.0° |
| O01 | C07 | N01 | C11 | 1.3° | 0.0° |
| C07 | N01 | C08 | C11 | 178.5° | 179.9° |
| C07 | N01 | C08 | H5 | 177.4° | 179.9° |
| C07 | N01 | C11 | H6 | 180.0° | 0.0° |
| C07 | N01 | C11 | H7 | 60.0° | 120.0° |
| C07 | N01 | C11 | H8 | 60.0° | 119.9° |
| C10 | C12 | C13 | C14 | 0.6° | 0.0° |
| C10 | C12 | C13 | H9 | 180.0° | 180.0° |
| C10 | C12 | C13 | N02 | 180.0° | 180.0° |
| C14 | C13 | C12 | N02 | 179.4° | 180.0° |
| C14 | C13 | N02 | S01 | 179.3° | 75.0° |
| C14 | C13 | C12 | H9 | 179.4° | 180.0° |
| C13 | C14 | C15 | H11 | 175.8° | 179.9° |
| C14 | C13 | N02 | H21 | 58.8° | 105.0° |
| C08 | N01 | C11 | H6 | 1.5° | 179.9° |
| C08 | N01 | C11 | H7 | 121.5° | 60.0° |
| C08 | N01 | C11 | H8 | 118.5° | 60.0° |
| C11 | N01 | C08 | H5 | 1.1° | 0.0° |
| N01 | C11 | H6 | H7 | 120.0° | 120.0° |
| N01 | C11 | H6 | H8 | 120.0° | 120.0° |
| N01 | C11 | H7 | H8 | 120.0° | 120.0° |
| C12 | C13 | N02 | S01 | 0.1° | 105.0° |
| C12 | C13 | C14 | H10 | 179.2° | 179.9° |
| C12 | C13 | N02 | H21 | 121.8° | 74.9° |
| C13 | N02 | S01 | H21 | 121.9° | 180.0° |
| C13 | N02 | S01 | O03 | 46.0° | 52.1° |
| C13 | N02 | S01 | C23 | 71.2° | 63.9° |
| C13 | N02 | S01 | O04 | 172.9° | 180.0° |
| N02 | C13 | C12 | H9 | 0.0° | 0.0° |
| N02 | C13 | C14 | H10 | 1.3° | 0.1° |
| N02 | S01 | O03 | C23 | 116.9° | 111.7° |
| N02 | S01 | O03 | O04 | 121.0° | 116.8° |
| N02 | S01 | C23 | O04 | 114.6° | 111.6° |
| N02 | S01 | C23 | C24 | 57.2° | 175.0° |
| N02 | S01 | C23 | H16 | 177.3° | 55.0° |
| N02 | S01 | C23 | H17 | 63.0° | 64.9° |
| O03 | S01 | C23 | O04 | 127.2° | 136.7° |
| O03 | S01 | C23 | C24 | 175.4° | 73.3° |
| O03 | S01 | C23 | H16 | 64.4° | 166.6° |
| O03 | S01 | C23 | H17 | 55.3° | 46.7° |
| O03 | S01 | N02 | H21 | 167.9° | 127.9° |
| S01 | C23 | C24 | H16 | 120.1° | 120.0° |
| S01 | C23 | C24 | H17 | 120.1° | 120.1° |
| S01 | C23 | H16 | H17 | 119.6° | 120.0° |
| S01 | C23 | C24 | H18 | 180.0° | 59.9° |
| S01 | C23 | C24 | H19 | 60.0° | 60.0° |
| S01 | C23 | C24 | H20 | 60.0° | 179.9° |
| C23 | S01 | N02 | H21 | 50.7° | 116.0° |
| O04 | S01 | C23 | C24 | 57.4° | 63.4° |
| O04 | S01 | C23 | H16 | 62.7° | 56.6° |
| O04 | S01 | C23 | H17 | 177.6° | 176.6° |
| O04 | S01 | N02 | H21 | 65.1° | 0.0° |
| C24 | C23 | H16 | H17 | 119.6° | 120.0° |
| C23 | C24 | H18 | H19 | 120.0° | 119.9° |
| C23 | C24 | H18 | H20 | 120.0° | 120.0° |
| C23 | C24 | H19 | H20 | 120.0° | 120.1° |
| H1 | C01 | C02 | H2 | 0.8° | 0.2° |
| H1 | C01 | C06 | H4 | 2.2° | 0.2° |
| H2 | C02 | C03 | H3 | 0.8° | 0.1° |
| H6 | C11 | H7 | H8 | 120.0° | 119.9° |
| H10 | C14 | C15 | H11 | 4.2° | 0.0° |
| H12 | C18 | C19 | H13 | 0.5° | 0.1° |
| H14 | C21 | C22 | H15 | 0.7° | 0.3° |
| H16 | C23 | C24 | H18 | 59.9° | 60.1° |
| H16 | C23 | C24 | H19 | 179.9° | 180.0° |
| H16 | C23 | C24 | H20 | 60.1° | 59.9° |
| H17 | C23 | C24 | H18 | 59.9° | 180.0° |
| H17 | C23 | C24 | H19 | 60.1° | 60.1° |
| H17 | C23 | C24 | H20 | 179.9° | 60.0° |
| H18 | C24 | H19 | H20 | 120.0° | 120.0° |
