UOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C18 | trip | 1.14Å | 1.13Å | |
| C18 | C17 | sing | 1.43Å | 1.52Å | |
| C17 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | N15 | doub | 1.32Å | 1.31Å | Aromatic |
| C21 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.33Å | 1.32Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.44Å | |
| N13 | C12 | sing | 1.47Å | 1.49Å | |
| N13 | C22 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.41Å | |
| C23 | N10 | sing | 1.47Å | 1.41Å | |
| N10 | C09 | sing | 1.35Å | 1.44Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C09 | O24 | doub | 1.21Å | 1.19Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C18 | C17 | 179.4° | 180.0° |
| C18 | C17 | C20 | 121.0° | 120.5° |
| C18 | C17 | C16 | 119.3° | 120.5° |
| C20 | C17 | C16 | 119.8° | 119.1° |
| C17 | C20 | C21 | 118.5° | 118.5° |
| C17 | C20 | H17 | 120.7° | 120.8° |
| C17 | C16 | N15 | 119.7° | 120.5° |
| C17 | C16 | H16 | 120.1° | 119.8° |
| C20 | C21 | C14 | 118.4° | 119.3° |
| C21 | C20 | H17 | 120.8° | 120.7° |
| C20 | C21 | H18 | 120.8° | 120.3° |
| C16 | N15 | C14 | 122.5° | 121.6° |
| N15 | C16 | H16 | 120.1° | 119.7° |
| C21 | C14 | N15 | 121.1° | 121.0° |
| C21 | C14 | N13 | 120.4° | 119.5° |
| C14 | C21 | H18 | 120.8° | 120.3° |
| N15 | C14 | N13 | 118.5° | 119.5° |
| C14 | N13 | C12 | 122.9° | 111.0° |
| C14 | N13 | C22 | 120.3° | 111.0° |
| C12 | N13 | C22 | 107.1° | 111.2° |
| N13 | C12 | C11 | 108.4° | 109.3° |
| N13 | C12 | H14 | 109.8° | 109.6° |
| N13 | C12 | H15 | 109.7° | 109.5° |
| N13 | C22 | C23 | 111.1° | 109.4° |
| N13 | C22 | H19 | 109.0° | 109.5° |
| N13 | C22 | H20 | 109.1° | 109.5° |
| C12 | C11 | N10 | 112.5° | 108.5° |
| C12 | C11 | H12 | 108.7° | 109.7° |
| C12 | C11 | H13 | 108.7° | 109.8° |
| C11 | C12 | H14 | 109.8° | 109.5° |
| C11 | C12 | H15 | 109.8° | 109.5° |
| C22 | C23 | N10 | 113.9° | 108.5° |
| C23 | C22 | H19 | 109.1° | 109.5° |
| C23 | C22 | H20 | 109.0° | 109.5° |
| C22 | C23 | H21 | 108.4° | 109.7° |
| C22 | C23 | H22 | 108.3° | 109.7° |
| C11 | N10 | C23 | 116.0° | 118.3° |
| C11 | N10 | C09 | 121.8° | 120.9° |
| N10 | C11 | H12 | 108.7° | 109.6° |
| N10 | C11 | H13 | 108.7° | 109.6° |
| C23 | N10 | C09 | 122.2° | 120.9° |
| N10 | C23 | H21 | 108.3° | 109.6° |
| N10 | C23 | H22 | 108.3° | 109.6° |
| N10 | C09 | C08 | 119.1° | 120.0° |
| N10 | C09 | O24 | 120.2° | 120.0° |
| C08 | C09 | O24 | 120.8° | 120.1° |
| C09 | C08 | C07 | 109.7° | 109.5° |
| C09 | C08 | H10 | 109.4° | 109.5° |
| C09 | C08 | H11 | 109.4° | 109.5° |
| C08 | C07 | C06 | 119.9° | 120.0° |
| C08 | C07 | C25 | 119.7° | 120.0° |
| C07 | C08 | H10 | 109.4° | 109.5° |
| C07 | C08 | H11 | 109.4° | 109.4° |
| C07 | C06 | C05 | 119.8° | 120.0° |
| C06 | C07 | C25 | 120.4° | 120.0° |
| C07 | C06 | H9 | 120.1° | 120.0° |
| C06 | C05 | C04 | 119.8° | 120.0° |
| C06 | C05 | H8 | 120.1° | 120.0° |
| C05 | C06 | H9 | 120.1° | 120.0° |
| C07 | C25 | C26 | 119.7° | 120.0° |
| C07 | C25 | H23 | 120.1° | 120.0° |
| C05 | C04 | C26 | 120.2° | 120.0° |
| C05 | C04 | C02 | 119.7° | 120.0° |
| C04 | C05 | H8 | 120.1° | 120.0° |
| C25 | C26 | C04 | 120.0° | 120.0° |
| C26 | C25 | H23 | 120.1° | 120.0° |
| C25 | C26 | H24 | 120.0° | 120.0° |
| C26 | C04 | C02 | 120.0° | 120.0° |
| C04 | C26 | H24 | 120.0° | 120.0° |
| C04 | C02 | C01 | 110.7° | 109.5° |
| C04 | C02 | C03 | 111.0° | 109.5° |
| C04 | C02 | H4 | 107.9° | 109.5° |
| C01 | C02 | C03 | 111.3° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 107.9° | 109.4° |
| C03 | C02 | H4 | 107.9° | 109.4° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.4° | 109.5° |
| C02 | C03 | H7 | 109.4° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H7 | 109.5° | 109.4° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.6° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | C17 | C20 | 173.9° | 83.0° |
| N19 | C18 | C17 | C16 | 5.8° | 97.3° |
| C18 | C17 | C20 | C16 | 179.7° | 179.7° |
| C18 | C17 | C20 | C21 | 180.0° | 180.0° |
| C18 | C17 | C16 | N15 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 0.1° | 0.0° |
| C18 | C17 | C20 | H17 | 0.0° | 0.3° |
| C17 | C20 | C21 | H17 | 180.0° | 179.8° |
| C20 | C17 | C16 | N15 | 0.3° | 0.3° |
| C17 | C20 | C21 | C14 | 0.0° | 0.0° |
| C20 | C17 | C16 | H16 | 179.8° | 179.7° |
| C17 | C20 | C21 | H18 | 179.9° | 180.0° |
| C16 | C17 | C20 | C21 | 0.2° | 0.3° |
| C17 | C16 | N15 | H16 | 180.0° | 180.0° |
| C17 | C16 | N15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C20 | H17 | 179.8° | 180.0° |
| C20 | C21 | C14 | H18 | 180.0° | 180.0° |
| C20 | C21 | C14 | N15 | 0.1° | 0.2° |
| C20 | C21 | C14 | N13 | 179.6° | 180.0° |
| C16 | N15 | C14 | C21 | 0.1° | 0.2° |
| C16 | N15 | C14 | N13 | 179.6° | 180.0° |
| C21 | C14 | N15 | N13 | 179.5° | 179.8° |
| C21 | C14 | N13 | C12 | 40.7° | 180.0° |
| C21 | C14 | N13 | C22 | 177.7° | 55.7° |
| C14 | C21 | C20 | H17 | 179.9° | 179.8° |
| N15 | C14 | N13 | C12 | 139.8° | 0.3° |
| N15 | C14 | N13 | C22 | 1.8° | 124.5° |
| C14 | N15 | C16 | H16 | 180.0° | 179.9° |
| N15 | C14 | C21 | H18 | 179.9° | 179.7° |
| C14 | N13 | C12 | C22 | 145.9° | 124.1° |
| C14 | N13 | C12 | C11 | 151.6° | 172.7° |
| C14 | N13 | C22 | C23 | 154.6° | 172.7° |
| C14 | N13 | C12 | H14 | 31.7° | 67.3° |
| C14 | N13 | C12 | H15 | 88.6° | 52.8° |
| N13 | C14 | C21 | H18 | 0.4° | 0.1° |
| C14 | N13 | C22 | H19 | 85.2° | 52.8° |
| C14 | N13 | C22 | H20 | 34.3° | 67.2° |
| N13 | C12 | C11 | H14 | 119.8° | 120.0° |
| N13 | C12 | C11 | H15 | 119.8° | 119.9° |
| C12 | N13 | C22 | C23 | 58.5° | 63.2° |
| N13 | C12 | C11 | N10 | 58.5° | 53.9° |
| N13 | C12 | C11 | H12 | 62.0° | 65.8° |
| N13 | C12 | C11 | H13 | 178.9° | 173.7° |
| N13 | C12 | H14 | H15 | 120.5° | 120.1° |
| C12 | N13 | C22 | H19 | 61.8° | 176.9° |
| C12 | N13 | C22 | H20 | 178.7° | 56.8° |
| C22 | N13 | C12 | C11 | 62.5° | 63.2° |
| N13 | C22 | C23 | H19 | 120.3° | 119.9° |
| N13 | C22 | C23 | H20 | 120.2° | 120.0° |
| N13 | C22 | C23 | N10 | 49.1° | 53.8° |
| C22 | N13 | C12 | H14 | 177.6° | 56.8° |
| C22 | N13 | C12 | H15 | 57.3° | 176.9° |
| N13 | C22 | H19 | H20 | 119.2° | 120.1° |
| N13 | C22 | C23 | H21 | 169.7° | 173.5° |
| N13 | C22 | C23 | H22 | 71.6° | 65.8° |
| C12 | C11 | N10 | H12 | 120.5° | 119.7° |
| C12 | C11 | N10 | H13 | 120.4° | 119.9° |
| C12 | C11 | N10 | C23 | 49.2° | 51.2° |
| C12 | C11 | N10 | C09 | 131.6° | 128.8° |
| C12 | C11 | H12 | H13 | 118.6° | 120.6° |
| C11 | C12 | H14 | H15 | 120.5° | 120.0° |
| C22 | C23 | N10 | C11 | 44.2° | 51.2° |
| C22 | C23 | N10 | H21 | 120.7° | 119.7° |
| C22 | C23 | N10 | H22 | 120.7° | 119.7° |
| C22 | C23 | N10 | C09 | 136.5° | 128.8° |
| C23 | C22 | H19 | H20 | 119.2° | 120.1° |
| C22 | C23 | H21 | H22 | 118.0° | 120.6° |
| C11 | N10 | C23 | C09 | 179.2° | 180.0° |
| C11 | N10 | C09 | C08 | 0.2° | 180.0° |
| C11 | N10 | C09 | O24 | 179.7° | 0.1° |
| N10 | C11 | H12 | H13 | 118.6° | 120.4° |
| N10 | C11 | C12 | H14 | 178.3° | 66.2° |
| N10 | C11 | C12 | H15 | 61.3° | 173.8° |
| C11 | N10 | C23 | H21 | 164.9° | 170.9° |
| C11 | N10 | C23 | H22 | 76.4° | 68.5° |
| C23 | N10 | C09 | C08 | 179.3° | 0.0° |
| C23 | N10 | C09 | O24 | 0.5° | 179.9° |
| C23 | N10 | C11 | H12 | 71.3° | 68.5° |
| C23 | N10 | C11 | H13 | 169.6° | 171.1° |
| N10 | C23 | C22 | H19 | 71.2° | 173.8° |
| N10 | C23 | C22 | H20 | 169.3° | 66.2° |
| N10 | C23 | H21 | H22 | 118.0° | 120.5° |
| N10 | C09 | C08 | O24 | 179.9° | 179.9° |
| N10 | C09 | C08 | C07 | 158.3° | 180.0° |
| N10 | C09 | C08 | H10 | 38.2° | 60.0° |
| N10 | C09 | C08 | H11 | 81.7° | 60.1° |
| C09 | N10 | C11 | H12 | 108.0° | 111.5° |
| C09 | N10 | C11 | H13 | 11.1° | 8.9° |
| C09 | N10 | C23 | H21 | 15.8° | 9.1° |
| C09 | N10 | C23 | H22 | 102.8° | 111.5° |
| C09 | C08 | C07 | H10 | 120.0° | 120.0° |
| C09 | C08 | C07 | H11 | 120.0° | 120.0° |
| C09 | C08 | C07 | C06 | 67.2° | 90.0° |
| C09 | C08 | C07 | C25 | 112.2° | 90.0° |
| C09 | C08 | H10 | H11 | 119.9° | 120.0° |
| O24 | C09 | C08 | C07 | 21.6° | 0.1° |
| O24 | C09 | C08 | H10 | 141.6° | 120.0° |
| O24 | C09 | C08 | H11 | 98.4° | 120.0° |
| C08 | C07 | C06 | C25 | 179.4° | 179.9° |
| C08 | C07 | C06 | C05 | 179.7° | 180.0° |
| C08 | C07 | C25 | C26 | 179.8° | 180.0° |
| C08 | C07 | C06 | H9 | 0.3° | 0.0° |
| C07 | C08 | H10 | H11 | 119.9° | 120.0° |
| C08 | C07 | C25 | H23 | 0.2° | 0.0° |
| C07 | C06 | C05 | H9 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.0° | 0.0° |
| C06 | C07 | C25 | C26 | 0.4° | 0.1° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| C06 | C07 | C08 | H10 | 52.8° | 150.0° |
| C06 | C07 | C08 | H11 | 172.8° | 30.0° |
| C06 | C07 | C25 | H23 | 179.6° | 179.9° |
| C05 | C06 | C07 | C25 | 0.3° | 0.1° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C06 | C05 | C04 | C26 | 0.2° | 0.0° |
| C06 | C05 | C04 | C02 | 180.0° | 179.7° |
| C07 | C25 | C26 | H23 | 180.0° | 180.0° |
| C07 | C25 | C26 | C04 | 0.2° | 0.1° |
| C25 | C07 | C06 | H9 | 179.7° | 179.9° |
| C25 | C07 | C08 | H10 | 127.7° | 30.1° |
| C25 | C07 | C08 | H11 | 7.8° | 150.1° |
| C07 | C25 | C26 | H24 | 179.8° | 179.8° |
| C05 | C04 | C26 | C25 | 0.0° | 0.1° |
| C05 | C04 | C26 | C02 | 179.8° | 179.7° |
| C05 | C04 | C02 | C01 | 61.7° | 59.8° |
| C05 | C04 | C02 | C03 | 62.5° | 60.3° |
| C05 | C04 | C02 | H4 | 179.5° | 179.8° |
| C04 | C05 | C06 | H9 | 180.0° | 180.0° |
| C05 | C04 | C26 | H24 | 179.9° | 179.8° |
| C25 | C26 | C04 | H24 | 180.0° | 179.7° |
| C25 | C26 | C04 | C02 | 179.8° | 179.7° |
| C26 | C04 | C02 | C01 | 118.5° | 120.0° |
| C26 | C04 | C02 | C03 | 117.3° | 120.0° |
| C26 | C04 | C02 | H4 | 0.7° | 0.0° |
| C26 | C04 | C05 | H8 | 179.8° | 180.0° |
| C04 | C26 | C25 | H23 | 179.8° | 179.9° |
| C04 | C02 | C01 | C03 | 124.0° | 120.0° |
| C04 | C02 | C01 | H4 | 117.8° | 120.0° |
| C04 | C02 | C03 | H4 | 118.0° | 120.0° |
| C04 | C02 | C01 | H1 | 180.0° | 180.0° |
| C04 | C02 | C01 | H2 | 60.0° | 60.0° |
| C04 | C02 | C01 | H3 | 60.0° | 60.0° |
| C04 | C02 | C03 | H5 | 180.0° | 60.0° |
| C04 | C02 | C03 | H6 | 60.0° | 60.0° |
| C04 | C02 | C03 | H7 | 60.0° | 180.0° |
| C02 | C04 | C05 | H8 | 0.0° | 0.2° |
| C02 | C04 | C26 | H24 | 0.1° | 0.0° |
| C01 | C02 | C03 | H4 | 118.2° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 56.2° | 60.0° |
| C01 | C02 | C03 | H6 | 176.2° | 180.0° |
| C01 | C02 | C03 | H7 | 63.8° | 60.0° |
| C03 | C02 | C01 | H1 | 56.0° | 60.0° |
| C03 | C02 | C01 | H2 | 64.0° | 180.0° |
| C03 | C02 | C01 | H3 | 176.0° | 60.0° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H7 | 120.0° | 120.0° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 62.2° | 60.0° |
| H2 | C01 | C02 | H4 | 177.8° | 60.0° |
| H3 | C01 | C02 | H4 | 57.8° | 180.0° |
| H4 | C02 | C03 | H5 | 62.0° | 180.0° |
| H4 | C02 | C03 | H6 | 58.0° | 60.0° |
| H4 | C02 | C03 | H7 | 178.0° | 60.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H8 | C05 | C06 | H9 | 0.0° | 0.0° |
| H12 | C11 | C12 | H14 | 57.9° | 174.1° |
| H12 | C11 | C12 | H15 | 178.2° | 54.1° |
| H13 | C11 | C12 | H14 | 61.3° | 53.6° |
| H13 | C11 | C12 | H15 | 59.1° | 66.4° |
| H17 | C20 | C21 | H18 | 0.1° | 0.3° |
| H19 | C22 | C23 | H21 | 49.5° | 66.5° |
| H19 | C22 | C23 | H22 | 168.2° | 54.1° |
| H20 | C22 | C23 | H21 | 70.0° | 53.5° |
| H20 | C22 | C23 | H22 | 48.7° | 174.1° |
| H23 | C25 | C26 | H24 | 0.2° | 0.2° |
