NK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C09 | doub | 1.22Å | 1.27Å | |
| C09 | N08 | sing | 1.34Å | 1.41Å | |
| C09 | C11 | sing | 1.42Å | 1.45Å | |
| S15 | C11 | sing | 1.76Å | 1.73Å | Aromatic |
| S15 | C14 | sing | 1.70Å | 1.69Å | Aromatic |
| N08 | C07 | sing | 1.39Å | 1.42Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C07 | C02 | doub | 1.39Å | 1.44Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.46Å | Aromatic |
| C14 | C13 | doub | 1.33Å | 1.37Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C06 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | sing | 1.40Å | 1.46Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.44Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.43Å | Aromatic |
| C05 | C16 | sing | 1.48Å | 1.55Å | |
| C04 | O28 | sing | 1.36Å | 1.37Å | |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C22 | sing | 1.51Å | 1.56Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C24 | sing | 1.53Å | 1.57Å | |
| N25 | C24 | sing | 1.47Å | 1.52Å | |
| N25 | C26 | sing | 1.47Å | 1.50Å | |
| N25 | C27 | sing | 1.47Å | 1.50Å | |
| C24 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C01 | H16 | sing | 1.09Å | 1.10Å | |
| C01 | H17 | sing | 1.09Å | 1.10Å | |
| C03 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| N08 | H24 | sing | 0.97Å | 1.00Å | |
| O28 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C09 | N08 | 118.6° | 119.0° |
| O10 | C09 | C11 | 124.9° | 119.1° |
| N08 | C09 | C11 | 116.4° | 121.9° |
| C09 | N08 | C07 | 123.9° | 121.4° |
| C09 | N08 | H24 | 118.1° | 119.3° |
| C09 | C11 | S15 | 122.2° | 131.2° |
| C09 | C11 | C12 | 122.8° | 119.8° |
| C11 | S15 | C14 | 91.4° | 92.0° |
| S15 | C11 | C12 | 114.9° | 109.0° |
| S15 | C14 | C13 | 111.8° | 111.5° |
| S15 | C14 | H19 | 124.1° | 124.3° |
| N08 | C07 | C02 | 119.1° | 120.5° |
| N08 | C07 | C06 | 119.8° | 119.9° |
| C07 | N08 | H24 | 118.0° | 119.3° |
| C11 | C12 | C06 | 120.5° | 117.6° |
| C11 | C12 | C13 | 106.7° | 112.0° |
| C01 | C02 | C07 | 123.2° | 119.9° |
| C01 | C02 | C03 | 120.3° | 119.9° |
| C02 | C01 | H15 | 109.5° | 109.4° |
| C02 | C01 | H16 | 109.5° | 109.5° |
| C02 | C01 | H17 | 109.5° | 109.5° |
| C02 | C07 | C06 | 121.1° | 119.6° |
| C07 | C02 | C03 | 116.5° | 120.2° |
| C07 | C06 | C12 | 116.5° | 119.3° |
| C07 | C06 | C05 | 121.3° | 120.2° |
| C14 | C13 | C12 | 115.2° | 115.6° |
| C14 | C13 | H14 | 122.4° | 122.2° |
| C13 | C14 | H19 | 124.1° | 124.3° |
| C02 | C03 | C04 | 123.2° | 120.8° |
| C02 | C03 | H18 | 118.4° | 119.6° |
| C06 | C12 | C13 | 132.8° | 130.4° |
| C12 | C06 | C05 | 122.2° | 120.6° |
| C12 | C13 | H14 | 122.4° | 122.2° |
| C06 | C05 | C04 | 115.6° | 119.3° |
| C06 | C05 | C16 | 123.4° | 120.3° |
| C03 | C04 | C05 | 122.4° | 120.0° |
| C03 | C04 | O28 | 121.7° | 120.0° |
| C04 | C03 | H18 | 118.4° | 119.6° |
| C04 | C05 | C16 | 121.0° | 120.3° |
| C05 | C04 | O28 | 115.9° | 120.0° |
| C05 | C16 | C17 | 125.8° | 120.1° |
| C05 | C16 | C21 | 123.4° | 120.1° |
| C04 | O28 | H25 | 109.5° | 114.0° |
| C16 | C17 | C18 | 124.8° | 119.9° |
| C17 | C16 | C21 | 110.8° | 119.8° |
| C16 | C17 | H12 | 117.6° | 120.1° |
| C17 | C18 | C19 | 123.8° | 120.1° |
| C18 | C17 | H12 | 117.6° | 120.1° |
| C17 | C18 | H13 | 118.1° | 119.9° |
| C16 | C21 | C20 | 124.4° | 119.8° |
| C16 | C21 | H11 | 117.8° | 120.1° |
| C18 | C19 | C20 | 111.8° | 120.2° |
| C18 | C19 | C22 | 124.4° | 119.9° |
| C19 | C18 | H13 | 118.1° | 120.0° |
| C21 | C20 | C19 | 124.3° | 120.2° |
| C20 | C21 | H11 | 117.8° | 120.1° |
| C21 | C20 | H20 | 117.9° | 119.9° |
| C20 | C19 | C22 | 123.8° | 119.9° |
| C19 | C20 | H20 | 117.8° | 119.9° |
| C19 | C22 | C23 | 112.4° | 109.5° |
| C19 | C22 | C24 | 114.2° | 109.5° |
| C19 | C22 | H10 | 107.3° | 109.5° |
| C23 | C22 | C24 | 108.1° | 109.5° |
| C23 | C22 | H10 | 107.5° | 109.5° |
| C22 | C23 | H21 | 109.5° | 109.5° |
| C22 | C23 | H22 | 109.5° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C24 | N25 | 114.5° | 109.5° |
| C22 | C24 | H1 | 108.2° | 109.4° |
| C22 | C24 | H2 | 108.2° | 109.5° |
| C24 | C22 | H10 | 107.1° | 109.5° |
| C24 | N25 | C26 | 107.8° | 111.0° |
| C24 | N25 | C27 | 110.5° | 111.0° |
| N25 | C24 | H1 | 108.2° | 109.5° |
| N25 | C24 | H2 | 108.2° | 109.5° |
| C26 | N25 | C27 | 107.2° | 111.0° |
| N25 | C26 | H4 | 109.5° | 109.5° |
| N25 | C26 | H5 | 109.5° | 109.5° |
| N25 | C26 | H6 | 109.4° | 109.4° |
| N25 | C27 | H7 | 109.5° | 109.5° |
| N25 | C27 | H8 | 109.4° | 109.5° |
| N25 | C27 | H9 | 109.5° | 109.5° |
| H1 | C24 | H2 | 109.5° | 109.5° |
| H4 | C26 | H5 | 109.5° | 109.5° |
| H4 | C26 | H6 | 109.5° | 109.5° |
| H5 | C26 | H6 | 109.5° | 109.4° |
| H7 | C27 | H8 | 109.5° | 109.5° |
| H7 | C27 | H9 | 109.5° | 109.5° |
| H8 | C27 | H9 | 109.5° | 109.4° |
| H15 | C01 | H16 | 109.5° | 109.5° |
| H15 | C01 | H17 | 109.5° | 109.5° |
| H16 | C01 | H17 | 109.4° | 109.4° |
| H21 | C23 | H22 | 109.5° | 109.4° |
| H21 | C23 | H23 | 109.4° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C09 | N08 | C11 | 180.0° | 180.0° |
| O10 | C09 | C11 | S15 | 0.0° | 0.1° |
| O10 | C09 | N08 | C07 | 180.0° | 180.0° |
| O10 | C09 | C11 | C12 | 180.0° | 180.0° |
| O10 | C09 | N08 | H24 | 0.1° | 0.0° |
| N08 | C09 | C11 | S15 | 180.0° | 179.9° |
| C09 | N08 | C07 | H24 | 180.0° | 180.0° |
| N08 | C09 | C11 | C12 | 0.0° | 0.1° |
| C09 | N08 | C07 | C02 | 179.9° | 180.0° |
| C09 | N08 | C07 | C06 | 0.0° | 0.0° |
| C09 | C11 | S15 | C12 | 180.0° | 179.9° |
| C09 | C11 | S15 | C14 | 180.0° | 179.9° |
| C11 | C09 | N08 | C07 | 0.1° | 0.0° |
| C09 | C11 | C12 | C06 | 0.1° | 0.1° |
| C09 | C11 | C12 | C13 | 180.0° | 180.0° |
| C11 | C09 | N08 | H24 | 179.9° | 180.0° |
| C11 | S15 | C14 | C13 | 0.1° | 0.4° |
| S15 | C11 | C12 | C06 | 179.9° | 180.0° |
| S15 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | S15 | C14 | H19 | 180.0° | 179.8° |
| C14 | S15 | C11 | C12 | 0.1° | 0.3° |
| S15 | C14 | C13 | H19 | 180.0° | 179.8° |
| S15 | C14 | C13 | C12 | 0.1° | 0.5° |
| S15 | C14 | C13 | H14 | 179.9° | 179.8° |
| N08 | C07 | C02 | C01 | 0.2° | 0.0° |
| N08 | C07 | C02 | C06 | 179.9° | 180.0° |
| N08 | C07 | C02 | C03 | 180.0° | 179.9° |
| N08 | C07 | C06 | C12 | 0.1° | 0.0° |
| N08 | C07 | C06 | C05 | 179.8° | 179.9° |
| C11 | C12 | C06 | C07 | 0.2° | 0.1° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C11 | C12 | C06 | C13 | 179.8° | 180.0° |
| C11 | C12 | C06 | C05 | 179.8° | 180.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C01 | C02 | C07 | C03 | 179.8° | 179.9° |
| C01 | C02 | C07 | C06 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C02 | C01 | H15 | H16 | 120.0° | 120.0° |
| C02 | C01 | H15 | H17 | 120.0° | 120.0° |
| C02 | C01 | H16 | H17 | 120.0° | 120.0° |
| C01 | C02 | C03 | H18 | 0.0° | 0.0° |
| C02 | C07 | C06 | C12 | 179.8° | 180.0° |
| C02 | C07 | C06 | C05 | 0.1° | 0.1° |
| C07 | C02 | C03 | C04 | 0.2° | 0.0° |
| C07 | C02 | C01 | H15 | 90.1° | 90.0° |
| C07 | C02 | C01 | H16 | 149.9° | 30.0° |
| C07 | C02 | C01 | H17 | 29.9° | 149.9° |
| C07 | C02 | C03 | H18 | 179.8° | 180.0° |
| C02 | C07 | N08 | H24 | 0.1° | 0.0° |
| C06 | C07 | C02 | C03 | 0.1° | 0.1° |
| C07 | C06 | C12 | C05 | 179.6° | 179.9° |
| C07 | C06 | C12 | C13 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.2° | 0.1° |
| C07 | C06 | C05 | C16 | 180.0° | 180.0° |
| C06 | C07 | N08 | H24 | 180.0° | 180.0° |
| C14 | C13 | C12 | C06 | 179.8° | 179.7° |
| C14 | C13 | C12 | H14 | 180.0° | 179.7° |
| C02 | C03 | C04 | H18 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | O28 | 180.0° | 180.0° |
| C03 | C02 | C01 | H15 | 90.1° | 90.0° |
| C03 | C02 | C01 | H16 | 29.9° | 150.0° |
| C03 | C02 | C01 | H17 | 149.9° | 30.0° |
| C12 | C06 | C05 | C04 | 179.8° | 180.0° |
| C12 | C06 | C05 | C16 | 0.4° | 0.1° |
| C06 | C12 | C13 | H14 | 0.2° | 0.0° |
| C13 | C12 | C06 | C05 | 0.4° | 0.1° |
| C12 | C13 | C14 | H19 | 180.0° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | C16 | 179.8° | 180.0° |
| C06 | C05 | C04 | O28 | 179.8° | 180.0° |
| C06 | C05 | C16 | C17 | 87.0° | 102.7° |
| C06 | C05 | C16 | C21 | 92.9° | 77.2° |
| C03 | C04 | C05 | O28 | 179.9° | 180.0° |
| C03 | C04 | C05 | C16 | 179.9° | 180.0° |
| C03 | C04 | O28 | H25 | 180.0° | 90.0° |
| C04 | C05 | C16 | C17 | 93.2° | 77.3° |
| C04 | C05 | C16 | C21 | 86.9° | 102.8° |
| C05 | C04 | C03 | H18 | 179.8° | 180.0° |
| C05 | C04 | O28 | H25 | 0.1° | 90.0° |
| C16 | C05 | C04 | O28 | 0.0° | 0.0° |
| C05 | C16 | C17 | C21 | 179.9° | 179.9° |
| C05 | C16 | C17 | C18 | 180.0° | 180.0° |
| C05 | C16 | C21 | C20 | 180.0° | 180.0° |
| C05 | C16 | C21 | H11 | 0.0° | 0.4° |
| C05 | C16 | C17 | H12 | 0.0° | 0.1° |
| O28 | C04 | C03 | H18 | 0.0° | 0.0° |
| C16 | C17 | C18 | H12 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C17 | C16 | C21 | C20 | 0.1° | 0.1° |
| C17 | C16 | C21 | H11 | 179.9° | 179.7° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.0° | 0.1° |
| C17 | C18 | C19 | H13 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.0° | 0.5° |
| C17 | C18 | C19 | C22 | 179.9° | 179.9° |
| C16 | C21 | C20 | H11 | 180.0° | 179.6° |
| C16 | C21 | C20 | C19 | 0.0° | 0.3° |
| C21 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C21 | C20 | H20 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.0° | 0.5° |
| C18 | C19 | C20 | C22 | 180.0° | 179.5° |
| C18 | C19 | C22 | C23 | 144.9° | 120.0° |
| C18 | C19 | C22 | C24 | 91.5° | 120.0° |
| C18 | C19 | C22 | H10 | 27.0° | 0.1° |
| C19 | C18 | C17 | H12 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 180.0° | 179.5° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C22 | 180.0° | 179.9° |
| C20 | C19 | C22 | C23 | 35.1° | 59.5° |
| C20 | C19 | C22 | C24 | 88.5° | 60.5° |
| C20 | C19 | C22 | H10 | 153.0° | 179.5° |
| C19 | C20 | C21 | H11 | 179.9° | 179.9° |
| C20 | C19 | C18 | H13 | 180.0° | 179.8° |
| C19 | C22 | C23 | C24 | 126.9° | 120.0° |
| C19 | C22 | C23 | H10 | 117.8° | 120.0° |
| C19 | C22 | C24 | H10 | 118.6° | 120.0° |
| C19 | C22 | C24 | N25 | 15.5° | 175.0° |
| C19 | C22 | C24 | H1 | 136.2° | 55.0° |
| C19 | C22 | C24 | H2 | 105.3° | 65.0° |
| C22 | C19 | C18 | H13 | 0.0° | 0.3° |
| C22 | C19 | C20 | H20 | 0.1° | 0.0° |
| C19 | C22 | C23 | H21 | 180.0° | 180.0° |
| C19 | C22 | C23 | H22 | 60.0° | 60.0° |
| C19 | C22 | C23 | H23 | 60.0° | 60.0° |
| C23 | C22 | C24 | H10 | 115.5° | 120.0° |
| C23 | C22 | C24 | N25 | 141.3° | 65.0° |
| C23 | C22 | C24 | H1 | 97.9° | 175.0° |
| C23 | C22 | C24 | H2 | 20.6° | 55.0° |
| C22 | C23 | H21 | H22 | 120.0° | 120.0° |
| C22 | C23 | H21 | H23 | 120.0° | 120.0° |
| C22 | C23 | H22 | H23 | 120.0° | 120.0° |
| C22 | C24 | N25 | H1 | 120.7° | 120.0° |
| C22 | C24 | N25 | H2 | 120.8° | 120.0° |
| C22 | C24 | N25 | C26 | 139.5° | 170.0° |
| C22 | C24 | N25 | C27 | 103.7° | 66.0° |
| C22 | C24 | H1 | H2 | 117.7° | 120.0° |
| C24 | C22 | C23 | H21 | 53.1° | 60.0° |
| C24 | C22 | C23 | H22 | 173.1° | 180.0° |
| C24 | C22 | C23 | H23 | 66.9° | 60.0° |
| C24 | N25 | C26 | C27 | 118.9° | 123.9° |
| N25 | C24 | H1 | H2 | 117.7° | 120.0° |
| C24 | N25 | C26 | H4 | 180.0° | 60.0° |
| C24 | N25 | C26 | H5 | 60.0° | 180.0° |
| C24 | N25 | C26 | H6 | 60.0° | 60.1° |
| C24 | N25 | C27 | H7 | 180.0° | 60.0° |
| C24 | N25 | C27 | H8 | 60.0° | 180.0° |
| C24 | N25 | C27 | H9 | 60.0° | 60.0° |
| N25 | C24 | C22 | H10 | 103.1° | 55.0° |
| C26 | N25 | C24 | H1 | 18.8° | 70.0° |
| C26 | N25 | C24 | H2 | 99.7° | 50.1° |
| N25 | C26 | H4 | H5 | 120.0° | 120.0° |
| N25 | C26 | H4 | H6 | 120.0° | 120.0° |
| N25 | C26 | H5 | H6 | 120.0° | 119.9° |
| C26 | N25 | C27 | H7 | 62.8° | 176.1° |
| C26 | N25 | C27 | H8 | 57.2° | 56.0° |
| C26 | N25 | C27 | H9 | 177.2° | 63.9° |
| C27 | N25 | C24 | H1 | 135.6° | 53.9° |
| C27 | N25 | C24 | H2 | 17.1° | 174.0° |
| C27 | N25 | C26 | H4 | 61.1° | 64.0° |
| C27 | N25 | C26 | H5 | 178.9° | 56.1° |
| C27 | N25 | C26 | H6 | 58.9° | 176.0° |
| N25 | C27 | H7 | H8 | 120.0° | 120.0° |
| N25 | C27 | H7 | H9 | 120.0° | 120.0° |
| N25 | C27 | H8 | H9 | 120.0° | 120.0° |
| H1 | C24 | C22 | H10 | 17.6° | 65.0° |
| H2 | C24 | C22 | H10 | 136.1° | 175.0° |
| H4 | C26 | H5 | H6 | 120.0° | 120.0° |
| H7 | C27 | H8 | H9 | 120.0° | 120.0° |
| H10 | C22 | C23 | H21 | 62.2° | 60.0° |
| H10 | C22 | C23 | H22 | 57.8° | 59.9° |
| H10 | C22 | C23 | H23 | 177.8° | 180.0° |
| H11 | C21 | C20 | H20 | 0.0° | 0.1° |
| H12 | C17 | C18 | H13 | 0.0° | 0.1° |
| H14 | C13 | C14 | H19 | 0.0° | 0.0° |
| H15 | C01 | H16 | H17 | 120.0° | 120.0° |
| H21 | C23 | H22 | H23 | 120.0° | 120.0° |
