NDK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C18 | trip | 1.14Å | 1.12Å | |
| C18 | C17 | sing | 1.43Å | 1.46Å | |
| C17 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | N16 | sing | 1.33Å | 1.29Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| N16 | N15 | doub | 1.28Å | 1.33Å | Aromatic |
| C21 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| N15 | C14 | sing | 1.33Å | 1.30Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.49Å | |
| N13 | C22 | sing | 1.47Å | 1.49Å | |
| N13 | C12 | sing | 1.47Å | 1.50Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C23 | N10 | sing | 1.47Å | 1.41Å | |
| C11 | N10 | sing | 1.47Å | 1.41Å | |
| N10 | C09 | sing | 1.35Å | 1.44Å | |
| C09 | C08 | sing | 1.51Å | 1.56Å | |
| C09 | O24 | doub | 1.21Å | 1.20Å | |
| C08 | C07 | sing | 1.51Å | 1.48Å | |
| C25 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| F01 | C26 | sing | 1.35Å | 1.38Å | |
| C26 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | N07 | doub | 1.32Å | 1.34Å | Aromatic |
| C04 | N07 | sing | 1.32Å | 1.35Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.56Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | C01 | sing | 1.53Å | 1.58Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C18 | C17 | 179.0° | 180.0° |
| C18 | C17 | C20 | 119.9° | 120.1° |
| C18 | C17 | N16 | 119.1° | 120.1° |
| C20 | C17 | N16 | 121.0° | 119.8° |
| C17 | C20 | C21 | 118.1° | 118.0° |
| C17 | C20 | H1 | 120.9° | 121.0° |
| C17 | N16 | N15 | 120.6° | 122.0° |
| C20 | C21 | C14 | 116.6° | 118.0° |
| C21 | C20 | H1 | 121.0° | 121.1° |
| C20 | C21 | H2 | 121.7° | 120.9° |
| N16 | N15 | C14 | 122.8° | 122.2° |
| C21 | C14 | N15 | 120.9° | 119.9° |
| C21 | C14 | N13 | 119.6° | 120.0° |
| C14 | C21 | H2 | 121.7° | 121.0° |
| N15 | C14 | N13 | 119.5° | 120.0° |
| C14 | N13 | C22 | 120.6° | 111.0° |
| C14 | N13 | C12 | 121.2° | 111.0° |
| C22 | N13 | C12 | 112.0° | 111.2° |
| N13 | C22 | C23 | 111.8° | 109.3° |
| N13 | C22 | H3 | 108.9° | 109.5° |
| N13 | C22 | H4 | 108.9° | 109.5° |
| N13 | C12 | C11 | 108.9° | 109.4° |
| N13 | C12 | H17 | 109.6° | 109.5° |
| N13 | C12 | H18 | 109.6° | 109.5° |
| C22 | C23 | N10 | 115.3° | 108.5° |
| C23 | C22 | H3 | 108.9° | 109.5° |
| C23 | C22 | H4 | 108.9° | 109.5° |
| C22 | C23 | H19 | 108.0° | 109.6° |
| C22 | C23 | H20 | 108.0° | 109.7° |
| C12 | C11 | N10 | 111.3° | 108.5° |
| C12 | C11 | H15 | 109.0° | 109.6° |
| C12 | C11 | H16 | 109.0° | 109.8° |
| C11 | C12 | H17 | 109.6° | 109.5° |
| C11 | C12 | H18 | 109.6° | 109.5° |
| C23 | N10 | C11 | 119.8° | 118.2° |
| C23 | N10 | C09 | 119.8° | 120.9° |
| N10 | C23 | H19 | 108.0° | 109.7° |
| N10 | C23 | H20 | 108.0° | 109.6° |
| C11 | N10 | C09 | 120.4° | 120.9° |
| N10 | C11 | H15 | 109.0° | 109.6° |
| N10 | C11 | H16 | 109.0° | 109.7° |
| N10 | C09 | C08 | 116.6° | 120.0° |
| N10 | C09 | O24 | 118.7° | 120.0° |
| C08 | C09 | O24 | 124.7° | 120.0° |
| C09 | C08 | C07 | 109.8° | 109.5° |
| C09 | C08 | H13 | 109.4° | 109.5° |
| C09 | C08 | H14 | 109.4° | 109.4° |
| C08 | C07 | C25 | 120.0° | 120.4° |
| C08 | C07 | C06 | 119.4° | 120.4° |
| C07 | C08 | H13 | 109.4° | 109.5° |
| C07 | C08 | H14 | 109.4° | 109.5° |
| C07 | C25 | C26 | 117.6° | 118.3° |
| C25 | C07 | C06 | 120.6° | 119.2° |
| C07 | C25 | H21 | 121.2° | 120.8° |
| C25 | C26 | F01 | 119.9° | 120.4° |
| C25 | C26 | C04 | 119.0° | 119.1° |
| C26 | C25 | H21 | 121.2° | 120.8° |
| C07 | C06 | N07 | 121.1° | 120.9° |
| C07 | C06 | H12 | 119.4° | 119.6° |
| F01 | C26 | C04 | 121.1° | 120.4° |
| C26 | C04 | N07 | 122.4° | 120.7° |
| C26 | C04 | C02 | 118.7° | 119.7° |
| C06 | N07 | C04 | 119.3° | 121.7° |
| N07 | C06 | H12 | 119.4° | 119.6° |
| N07 | C04 | C02 | 118.9° | 119.6° |
| C04 | C02 | C03 | 113.6° | 109.5° |
| C04 | C02 | C01 | 108.7° | 109.5° |
| C04 | C02 | H8 | 107.3° | 109.5° |
| C03 | C02 | C01 | 112.2° | 109.5° |
| C03 | C02 | H8 | 107.5° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.4° |
| C02 | C03 | H10 | 109.4° | 109.4° |
| C02 | C03 | H11 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C01 | C02 | H8 | 107.2° | 109.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.5° |
| H9 | C03 | H11 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.6° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| H19 | C23 | H20 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | C17 | C20 | 3.0° | 166.4° |
| N19 | C18 | C17 | N16 | 177.4° | 14.0° |
| C18 | C17 | C20 | N16 | 179.6° | 179.7° |
| C18 | C17 | C20 | C21 | 179.4° | 179.7° |
| C18 | C17 | N16 | N15 | 179.9° | 179.7° |
| C18 | C17 | C20 | H1 | 0.6° | 0.3° |
| C17 | C20 | C21 | H1 | 180.0° | 180.0° |
| C20 | C17 | N16 | N15 | 0.4° | 0.0° |
| C17 | C20 | C21 | C14 | 0.4° | 0.0° |
| C17 | C20 | C21 | H2 | 179.6° | 179.9° |
| N16 | C17 | C20 | C21 | 0.1° | 0.0° |
| C17 | N16 | N15 | C14 | 0.6° | 0.0° |
| N16 | C17 | C20 | H1 | 179.8° | 180.0° |
| C20 | C21 | C14 | H2 | 180.0° | 179.9° |
| C20 | C21 | C14 | N15 | 0.1° | 0.0° |
| C20 | C21 | C14 | N13 | 179.7° | 180.0° |
| N16 | N15 | C14 | C21 | 0.4° | 0.0° |
| N16 | N15 | C14 | N13 | 179.2° | 180.0° |
| C21 | C14 | N15 | N13 | 179.5° | 180.0° |
| C21 | C14 | N13 | C22 | 25.5° | 180.0° |
| C21 | C14 | N13 | C12 | 175.4° | 55.7° |
| C14 | C21 | C20 | H1 | 179.6° | 180.0° |
| N15 | C14 | N13 | C22 | 155.0° | 0.0° |
| N15 | C14 | N13 | C12 | 5.1° | 124.3° |
| N15 | C14 | C21 | H2 | 179.9° | 179.9° |
| C14 | N13 | C22 | C12 | 152.5° | 124.2° |
| C14 | N13 | C22 | C23 | 157.1° | 172.7° |
| C14 | N13 | C12 | C11 | 148.3° | 172.8° |
| N13 | C14 | C21 | H2 | 0.3° | 0.1° |
| C14 | N13 | C22 | H3 | 36.7° | 67.3° |
| C14 | N13 | C22 | H4 | 82.6° | 52.8° |
| C14 | N13 | C12 | H17 | 91.8° | 52.7° |
| C14 | N13 | C12 | H18 | 28.4° | 67.3° |
| N13 | C22 | C23 | H3 | 120.4° | 120.0° |
| N13 | C22 | C23 | H4 | 120.3° | 119.9° |
| C22 | N13 | C12 | C11 | 59.4° | 63.1° |
| N13 | C22 | C23 | N10 | 38.3° | 53.9° |
| N13 | C22 | H3 | H4 | 118.9° | 120.1° |
| C22 | N13 | C12 | H17 | 60.5° | 176.9° |
| C22 | N13 | C12 | H18 | 179.3° | 56.9° |
| N13 | C22 | C23 | H19 | 82.5° | 65.9° |
| N13 | C22 | C23 | H20 | 159.2° | 173.6° |
| C12 | N13 | C22 | C23 | 50.4° | 63.1° |
| N13 | C12 | C11 | H17 | 119.9° | 120.0° |
| N13 | C12 | C11 | H18 | 119.9° | 120.0° |
| N13 | C12 | C11 | N10 | 55.7° | 53.8° |
| C12 | N13 | C22 | H3 | 170.8° | 56.9° |
| C12 | N13 | C22 | H4 | 69.9° | 177.0° |
| N13 | C12 | C11 | H15 | 176.0° | 173.6° |
| N13 | C12 | C11 | H16 | 64.5° | 66.0° |
| N13 | C12 | H17 | H18 | 120.3° | 120.0° |
| C22 | C23 | N10 | H19 | 120.9° | 119.7° |
| C22 | C23 | N10 | H20 | 120.9° | 119.7° |
| C22 | C23 | N10 | C11 | 38.3° | 51.2° |
| C22 | C23 | N10 | C09 | 141.8° | 128.8° |
| C23 | C22 | H3 | H4 | 119.0° | 120.1° |
| C22 | C23 | H19 | H20 | 117.3° | 120.5° |
| C12 | C11 | N10 | C23 | 47.1° | 51.2° |
| C12 | C11 | N10 | H15 | 120.3° | 119.7° |
| C12 | C11 | N10 | H16 | 120.3° | 120.0° |
| C12 | C11 | N10 | C09 | 133.1° | 128.8° |
| C12 | C11 | H15 | H16 | 119.2° | 120.6° |
| C11 | C12 | H17 | H18 | 120.3° | 120.1° |
| C23 | N10 | C11 | C09 | 179.9° | 180.0° |
| C23 | N10 | C09 | C08 | 0.3° | 0.0° |
| C23 | N10 | C09 | O24 | 179.8° | 180.0° |
| N10 | C23 | C22 | H3 | 158.7° | 66.1° |
| N10 | C23 | C22 | H4 | 82.0° | 173.8° |
| C23 | N10 | C11 | H15 | 167.4° | 170.9° |
| C23 | N10 | C11 | H16 | 73.2° | 68.8° |
| N10 | C23 | H19 | H20 | 117.4° | 120.4° |
| C11 | N10 | C09 | C08 | 179.6° | 180.0° |
| C11 | N10 | C09 | O24 | 0.1° | 0.0° |
| N10 | C11 | H15 | H16 | 119.1° | 120.4° |
| N10 | C11 | C12 | H17 | 64.2° | 173.9° |
| N10 | C11 | C12 | H18 | 175.6° | 66.1° |
| C11 | N10 | C23 | H19 | 82.5° | 68.5° |
| C11 | N10 | C23 | H20 | 159.2° | 171.0° |
| N10 | C09 | C08 | O24 | 179.5° | 180.0° |
| N10 | C09 | C08 | C07 | 157.3° | 180.0° |
| N10 | C09 | C08 | H13 | 37.2° | 59.9° |
| N10 | C09 | C08 | H14 | 82.7° | 60.0° |
| C09 | N10 | C11 | H15 | 12.8° | 9.1° |
| C09 | N10 | C11 | H16 | 106.7° | 111.2° |
| C09 | N10 | C23 | H19 | 97.3° | 111.5° |
| C09 | N10 | C23 | H20 | 20.9° | 9.1° |
| C09 | C08 | C07 | H13 | 120.0° | 120.1° |
| C09 | C08 | C07 | H14 | 120.1° | 120.0° |
| C09 | C08 | C07 | C25 | 67.8° | 90.0° |
| C09 | C08 | C07 | C06 | 111.3° | 90.0° |
| C09 | C08 | H13 | H14 | 119.9° | 119.9° |
| O24 | C09 | C08 | C07 | 22.2° | 0.0° |
| O24 | C09 | C08 | H13 | 142.2° | 120.0° |
| O24 | C09 | C08 | H14 | 97.9° | 120.0° |
| C08 | C07 | C25 | C06 | 179.1° | 180.0° |
| C08 | C07 | C25 | C26 | 179.6° | 180.0° |
| C08 | C07 | C06 | N07 | 179.8° | 180.0° |
| C08 | C07 | C06 | H12 | 0.1° | 0.0° |
| C07 | C08 | H13 | H14 | 119.9° | 120.0° |
| C08 | C07 | C25 | H21 | 0.5° | 0.1° |
| C07 | C25 | C26 | H21 | 180.0° | 179.9° |
| C07 | C25 | C26 | F01 | 180.0° | 179.7° |
| C07 | C25 | C26 | C04 | 0.3° | 0.0° |
| C25 | C07 | C06 | N07 | 0.7° | 0.0° |
| C25 | C07 | C06 | H12 | 179.3° | 180.0° |
| C25 | C07 | C08 | H13 | 52.2° | 30.0° |
| C25 | C07 | C08 | H14 | 172.1° | 150.0° |
| C26 | C25 | C07 | C06 | 0.4° | 0.0° |
| C25 | C26 | F01 | C04 | 179.7° | 179.7° |
| C25 | C26 | C04 | N07 | 0.7° | 0.1° |
| C25 | C26 | C04 | C02 | 179.4° | 180.0° |
| C07 | C06 | N07 | H12 | 180.0° | 180.0° |
| C07 | C06 | N07 | C04 | 0.2° | 0.0° |
| C06 | C07 | C08 | H13 | 128.6° | 150.0° |
| C06 | C07 | C08 | H14 | 8.7° | 30.0° |
| C06 | C07 | C25 | H21 | 179.6° | 179.9° |
| F01 | C26 | C04 | N07 | 179.5° | 179.8° |
| F01 | C26 | C04 | C02 | 0.9° | 0.3° |
| F01 | C26 | C25 | H21 | 0.0° | 0.2° |
| C26 | C04 | N07 | C06 | 0.5° | 0.0° |
| C26 | C04 | N07 | C02 | 178.6° | 180.0° |
| C26 | C04 | C02 | C03 | 63.4° | 120.0° |
| C26 | C04 | C02 | C01 | 62.3° | 120.0° |
| C26 | C04 | C02 | H8 | 177.9° | 0.0° |
| C04 | C26 | C25 | H21 | 179.7° | 179.9° |
| C06 | N07 | C04 | C02 | 179.1° | 180.0° |
| N07 | C04 | C02 | C03 | 117.9° | 60.0° |
| N07 | C04 | C02 | C01 | 116.4° | 60.0° |
| N07 | C04 | C02 | H8 | 0.8° | 180.0° |
| C04 | N07 | C06 | H12 | 179.8° | 180.0° |
| C04 | C02 | C03 | C01 | 123.8° | 120.0° |
| C04 | C02 | C03 | H8 | 118.6° | 120.0° |
| C04 | C02 | C01 | H8 | 115.7° | 120.0° |
| C04 | C02 | C01 | H5 | 180.0° | 180.0° |
| C04 | C02 | C01 | H6 | 60.0° | 60.0° |
| C04 | C02 | C01 | H7 | 60.0° | 60.0° |
| C04 | C02 | C03 | H9 | 180.0° | 180.0° |
| C04 | C02 | C03 | H10 | 60.0° | 60.0° |
| C04 | C02 | C03 | H11 | 60.0° | 60.0° |
| C03 | C02 | C01 | H8 | 117.8° | 120.0° |
| C03 | C02 | C01 | H5 | 53.5° | 60.0° |
| C03 | C02 | C01 | H6 | 173.5° | 180.0° |
| C03 | C02 | C01 | H7 | 66.5° | 60.0° |
| C02 | C03 | H9 | H10 | 120.0° | 120.0° |
| C02 | C03 | H9 | H11 | 120.0° | 119.9° |
| C02 | C03 | H10 | H11 | 120.0° | 119.9° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | C03 | H9 | 56.2° | 60.0° |
| C01 | C02 | C03 | H10 | 63.8° | 60.0° |
| C01 | C02 | C03 | H11 | 176.2° | 180.0° |
| H1 | C20 | C21 | H2 | 0.4° | 0.1° |
| H3 | C22 | C23 | H19 | 37.8° | 174.1° |
| H3 | C22 | C23 | H20 | 80.5° | 53.6° |
| H4 | C22 | C23 | H19 | 157.1° | 54.1° |
| H4 | C22 | C23 | H20 | 38.8° | 66.5° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | C02 | H8 | 64.3° | 60.0° |
| H6 | C01 | C02 | H8 | 55.7° | 60.0° |
| H7 | C01 | C02 | H8 | 175.7° | 179.9° |
| H8 | C02 | C03 | H9 | 61.4° | 59.9° |
| H8 | C02 | C03 | H10 | 178.6° | 180.0° |
| H8 | C02 | C03 | H11 | 58.6° | 60.0° |
| H9 | C03 | H10 | H11 | 120.0° | 120.1° |
| H15 | C11 | C12 | H17 | 56.1° | 66.4° |
| H15 | C11 | C12 | H18 | 64.1° | 53.6° |
| H16 | C11 | C12 | H17 | 175.6° | 54.0° |
| H16 | C11 | C12 | H18 | 55.4° | 174.0° |
