XKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | N24 | sing | 1.46Å | 1.45Å | |
| C30 | C04 | sing | 1.51Å | 1.53Å | |
| O23 | C22 | doub | 1.22Å | 1.17Å | |
| N24 | C22 | sing | 1.35Å | 1.47Å | |
| N24 | C10 | sing | 1.38Å | 1.46Å | |
| N09 | C10 | doub | 1.32Å | 1.26Å | |
| N09 | C05 | sing | 1.37Å | 1.44Å | |
| C22 | N21 | sing | 1.34Å | 1.47Å | |
| C04 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.51Å | |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| N21 | C20 | sing | 1.47Å | 1.49Å | |
| N21 | C12 | sing | 1.39Å | 1.45Å | |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.49Å | |
| C20 | C19 | sing | 1.54Å | 1.54Å | |
| C02 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.47Å | 1.54Å | |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| C13 | C18 | sing | 1.40Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | O28 | sing | 1.36Å | 1.39Å | |
| C16 | O26 | sing | 1.36Å | 1.41Å | |
| C29 | O28 | sing | 1.43Å | 1.41Å | |
| O26 | C27 | sing | 1.43Å | 1.41Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | N24 | C22 | 118.7° | 119.8° |
| C25 | N24 | C10 | 121.8° | 119.9° |
| N24 | C25 | H18 | 109.5° | 109.5° |
| N24 | C25 | H19 | 109.5° | 109.4° |
| N24 | C25 | H20 | 109.5° | 109.4° |
| C30 | C04 | C05 | 121.0° | 120.1° |
| C30 | C04 | C03 | 119.7° | 120.1° |
| C04 | C30 | H27 | 109.5° | 109.4° |
| C04 | C30 | H28 | 109.4° | 109.5° |
| C04 | C30 | H29 | 109.5° | 109.5° |
| O23 | C22 | N24 | 120.9° | 119.5° |
| O23 | C22 | N21 | 117.8° | 119.4° |
| C22 | N24 | C10 | 119.5° | 120.2° |
| N24 | C22 | N21 | 121.3° | 121.1° |
| N24 | C10 | N09 | 118.5° | 120.4° |
| N24 | C10 | C11 | 119.7° | 119.1° |
| C10 | N09 | C05 | 122.3° | 120.0° |
| N09 | C10 | C11 | 121.7° | 120.4° |
| N09 | C05 | C04 | 118.5° | 120.2° |
| N09 | C05 | C06 | 120.4° | 120.1° |
| C22 | N21 | C20 | 124.6° | 120.3° |
| C22 | N21 | C12 | 120.3° | 120.6° |
| C05 | C04 | C03 | 119.3° | 119.8° |
| C04 | C05 | C06 | 121.0° | 119.7° |
| C04 | C03 | C02 | 119.6° | 120.2° |
| C04 | C03 | H4 | 120.2° | 119.9° |
| C10 | C11 | C12 | 119.6° | 118.9° |
| C10 | C11 | H10 | 120.2° | 120.6° |
| C05 | C06 | C08 | 119.9° | 120.1° |
| C05 | C06 | C07 | 119.4° | 119.8° |
| C03 | C02 | C07 | 121.2° | 120.4° |
| C03 | C02 | C01 | 119.6° | 119.8° |
| C02 | C03 | H4 | 120.2° | 120.0° |
| C20 | N21 | C12 | 115.1° | 119.1° |
| N21 | C20 | C19 | 108.4° | 108.9° |
| N21 | C20 | H16 | 109.7° | 109.6° |
| N21 | C20 | H17 | 109.7° | 109.7° |
| N21 | C12 | C11 | 119.6° | 120.1° |
| N21 | C12 | C13 | 118.5° | 118.9° |
| C08 | C06 | C07 | 120.7° | 120.1° |
| C06 | C08 | H6 | 109.5° | 109.5° |
| C06 | C08 | H7 | 109.5° | 109.5° |
| C06 | C08 | H8 | 109.5° | 109.5° |
| C06 | C07 | C02 | 119.5° | 120.1° |
| C06 | C07 | H5 | 120.3° | 119.9° |
| C11 | C12 | C13 | 121.8° | 121.0° |
| C12 | C11 | H10 | 120.2° | 120.5° |
| C20 | C19 | C18 | 106.3° | 108.1° |
| C20 | C19 | H14 | 110.2° | 109.7° |
| C20 | C19 | H15 | 110.3° | 109.8° |
| C19 | C20 | H16 | 109.7° | 109.6° |
| C19 | C20 | H17 | 109.7° | 109.6° |
| C07 | C02 | C01 | 119.2° | 119.9° |
| C02 | C07 | H5 | 120.2° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C12 | C13 | C18 | 117.6° | 118.3° |
| C12 | C13 | C14 | 122.0° | 121.7° |
| C19 | C18 | C13 | 118.8° | 118.3° |
| C19 | C18 | C17 | 119.9° | 121.5° |
| C18 | C19 | H14 | 110.2° | 109.7° |
| C18 | C19 | H15 | 110.2° | 109.7° |
| C18 | C13 | C14 | 120.4° | 120.0° |
| C13 | C18 | C17 | 121.2° | 120.2° |
| C13 | C14 | C15 | 119.1° | 119.5° |
| C13 | C14 | H12 | 120.4° | 120.2° |
| C18 | C17 | C16 | 119.2° | 119.9° |
| C18 | C17 | H13 | 120.3° | 120.1° |
| C14 | C15 | C16 | 120.6° | 120.2° |
| C14 | C15 | O28 | 121.5° | 119.9° |
| C15 | C14 | H12 | 120.5° | 120.2° |
| C17 | C16 | C15 | 119.5° | 120.2° |
| C17 | C16 | O26 | 119.7° | 119.9° |
| C16 | C17 | H13 | 120.4° | 120.0° |
| C16 | C15 | O28 | 117.8° | 119.9° |
| C15 | C16 | O26 | 120.8° | 119.9° |
| C15 | O28 | C29 | 116.4° | 117.0° |
| C16 | O26 | C27 | 118.1° | 117.0° |
| O28 | C29 | H24 | 109.5° | 109.4° |
| O28 | C29 | H25 | 109.5° | 109.4° |
| O28 | C29 | H26 | 109.5° | 109.5° |
| O26 | C27 | H21 | 109.5° | 109.5° |
| O26 | C27 | H22 | 109.5° | 109.5° |
| O26 | C27 | H23 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.4° |
| H6 | C08 | H8 | 109.4° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.8° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.4° | 109.5° |
| H18 | C25 | H20 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.4° |
| H21 | C27 | H23 | 109.5° | 109.4° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H24 | C29 | H25 | 109.5° | 109.5° |
| H24 | C29 | H26 | 109.4° | 109.5° |
| H25 | C29 | H26 | 109.5° | 109.5° |
| H27 | C30 | H28 | 109.5° | 109.5° |
| H27 | C30 | H29 | 109.5° | 109.5° |
| H28 | C30 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | N24 | C22 | O23 | 0.4° | 0.0° |
| C25 | N24 | C22 | C10 | 177.8° | 179.5° |
| C25 | N24 | C10 | N09 | 2.0° | 0.9° |
| C25 | N24 | C22 | N21 | 178.8° | 179.7° |
| C25 | N24 | C10 | C11 | 179.6° | 179.4° |
| N24 | C25 | H18 | H19 | 120.0° | 120.0° |
| N24 | C25 | H18 | H20 | 120.0° | 120.0° |
| N24 | C25 | H19 | H20 | 120.0° | 119.9° |
| C30 | C04 | C05 | N09 | 1.0° | 0.0° |
| C30 | C04 | C05 | C03 | 179.6° | 180.0° |
| C30 | C04 | C05 | C06 | 179.7° | 180.0° |
| C30 | C04 | C03 | C02 | 179.5° | 180.0° |
| C30 | C04 | C03 | H4 | 0.5° | 0.0° |
| C04 | C30 | H27 | H28 | 120.0° | 120.0° |
| C04 | C30 | H27 | H29 | 120.0° | 120.0° |
| C04 | C30 | H28 | H29 | 120.0° | 120.0° |
| O23 | C22 | N24 | N21 | 179.2° | 179.8° |
| O23 | C22 | N24 | C10 | 178.2° | 179.4° |
| O23 | C22 | N21 | C20 | 0.5° | 1.3° |
| O23 | C22 | N21 | C12 | 179.9° | 178.8° |
| C22 | N24 | C10 | N09 | 179.7° | 179.6° |
| C22 | N24 | C10 | C11 | 1.9° | 0.0° |
| N24 | C22 | N21 | C20 | 179.7° | 178.4° |
| N24 | C22 | N21 | C12 | 0.9° | 1.4° |
| C22 | N24 | C25 | H18 | 180.0° | 0.0° |
| C22 | N24 | C25 | H19 | 60.0° | 120.0° |
| C22 | N24 | C25 | H20 | 60.0° | 120.0° |
| N24 | C10 | N09 | C11 | 178.4° | 179.7° |
| N24 | C10 | N09 | C05 | 179.4° | 179.7° |
| C10 | N24 | C22 | N21 | 1.0° | 0.8° |
| N24 | C10 | C11 | C12 | 1.0° | 0.3° |
| N24 | C10 | C11 | H10 | 179.0° | 179.7° |
| C10 | N24 | C25 | H18 | 2.3° | 179.5° |
| C10 | N24 | C25 | H19 | 122.3° | 60.5° |
| C10 | N24 | C25 | H20 | 117.7° | 59.4° |
| C10 | N09 | C05 | C04 | 96.5° | 90.0° |
| C10 | N09 | C05 | C06 | 82.1° | 90.0° |
| N09 | C10 | C11 | C12 | 179.4° | 179.4° |
| N09 | C10 | C11 | H10 | 0.7° | 0.7° |
| N09 | C05 | C04 | C06 | 178.6° | 180.0° |
| N09 | C05 | C04 | C03 | 179.4° | 180.0° |
| C05 | N09 | C10 | C11 | 1.0° | 0.1° |
| N09 | C05 | C06 | C08 | 1.7° | 0.0° |
| N09 | C05 | C06 | C07 | 179.3° | 180.0° |
| C22 | N21 | C20 | C12 | 179.4° | 179.9° |
| C22 | N21 | C12 | C11 | 1.8° | 1.2° |
| C22 | N21 | C20 | C19 | 136.1° | 138.1° |
| C22 | N21 | C12 | C13 | 178.7° | 178.6° |
| C22 | N21 | C20 | H16 | 16.2° | 18.3° |
| C22 | N21 | C20 | H17 | 104.1° | 102.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | C08 | 179.7° | 180.0° |
| C04 | C05 | C06 | C07 | 0.7° | 0.0° |
| C05 | C04 | C03 | H4 | 179.9° | 180.0° |
| C05 | C04 | C30 | H27 | 90.2° | 90.0° |
| C05 | C04 | C30 | H28 | 149.8° | 150.0° |
| C05 | C04 | C30 | H29 | 29.8° | 30.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C04 | C03 | C02 | H4 | 180.0° | 179.9° |
| C04 | C03 | C02 | C07 | 1.0° | 0.0° |
| C04 | C03 | C02 | C01 | 179.8° | 179.7° |
| C03 | C04 | C30 | H27 | 90.2° | 90.0° |
| C03 | C04 | C30 | H28 | 29.8° | 30.0° |
| C03 | C04 | C30 | H29 | 149.8° | 150.0° |
| C10 | C11 | C12 | N21 | 0.9° | 0.3° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.7° | 179.4° |
| C05 | C06 | C08 | C07 | 179.0° | 180.0° |
| C05 | C06 | C07 | C02 | 0.1° | 0.0° |
| C05 | C06 | C07 | H5 | 179.8° | 179.7° |
| C05 | C06 | C08 | H6 | 89.5° | 90.0° |
| C05 | C06 | C08 | H7 | 150.5° | 150.0° |
| C05 | C06 | C08 | H8 | 30.5° | 30.0° |
| C03 | C02 | C07 | C06 | 1.0° | 0.0° |
| C03 | C02 | C07 | C01 | 178.8° | 179.7° |
| C03 | C02 | C01 | H1 | 89.4° | 89.7° |
| C03 | C02 | C01 | H2 | 150.6° | 30.3° |
| C03 | C02 | C01 | H3 | 30.6° | 150.3° |
| C03 | C02 | C07 | H5 | 178.9° | 179.7° |
| C20 | N21 | C12 | C11 | 178.8° | 178.7° |
| N21 | C20 | C19 | H16 | 119.9° | 119.8° |
| N21 | C20 | C19 | H17 | 119.8° | 120.0° |
| C20 | N21 | C12 | C13 | 0.7° | 1.6° |
| N21 | C20 | C19 | C18 | 65.7° | 59.2° |
| N21 | C20 | C19 | H14 | 53.8° | 60.4° |
| N21 | C20 | C19 | H15 | 174.8° | 178.9° |
| N21 | C20 | H16 | H17 | 120.5° | 120.3° |
| N21 | C12 | C11 | C13 | 179.5° | 179.7° |
| C12 | N21 | C20 | C19 | 44.5° | 42.0° |
| N21 | C12 | C13 | C18 | 25.7° | 21.3° |
| N21 | C12 | C13 | C14 | 151.9° | 158.7° |
| N21 | C12 | C11 | H10 | 179.1° | 179.8° |
| C12 | N21 | C20 | H16 | 164.3° | 161.8° |
| C12 | N21 | C20 | H17 | 75.3° | 77.9° |
| C08 | C06 | C07 | C02 | 178.8° | 180.0° |
| C08 | C06 | C07 | H5 | 1.2° | 0.2° |
| C06 | C08 | H6 | H7 | 120.0° | 120.0° |
| C06 | C08 | H6 | H8 | 120.0° | 120.0° |
| C06 | C08 | H7 | H8 | 120.0° | 120.0° |
| C06 | C07 | C02 | H5 | 180.0° | 179.7° |
| C06 | C07 | C02 | C01 | 179.8° | 179.7° |
| C07 | C06 | C08 | H6 | 89.5° | 89.9° |
| C07 | C06 | C08 | H7 | 30.5° | 30.0° |
| C07 | C06 | C08 | H8 | 150.5° | 150.0° |
| C11 | C12 | C13 | C18 | 153.8° | 158.5° |
| C11 | C12 | C13 | C14 | 28.6° | 21.5° |
| C20 | C19 | C18 | H14 | 119.5° | 119.6° |
| C20 | C19 | C18 | H15 | 119.5° | 119.7° |
| C20 | C19 | C18 | C13 | 43.6° | 40.0° |
| C20 | C19 | C18 | C17 | 133.9° | 140.3° |
| C20 | C19 | H14 | H15 | 121.5° | 120.7° |
| C19 | C20 | H16 | H17 | 120.5° | 120.3° |
| C07 | C02 | C01 | H1 | 89.4° | 90.0° |
| C07 | C02 | C01 | H2 | 30.6° | 150.0° |
| C07 | C02 | C01 | H3 | 150.6° | 30.0° |
| C07 | C02 | C03 | H4 | 179.0° | 180.0° |
| 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 | H4 | 0.3° | 0.3° |
| C01 | C02 | C07 | H5 | 0.2° | 0.0° |
| C12 | C13 | C18 | C19 | 1.0° | 0.3° |
| C12 | C13 | C18 | C14 | 177.6° | 180.0° |
| C12 | C13 | C18 | C17 | 178.4° | 179.9° |
| C12 | C13 | C14 | C15 | 179.0° | 179.9° |
| C13 | C12 | C11 | H10 | 0.4° | 0.5° |
| C12 | C13 | C14 | H12 | 1.0° | 0.1° |
| C19 | C18 | C13 | C17 | 177.4° | 179.8° |
| C19 | C18 | C13 | C14 | 176.7° | 179.7° |
| C19 | C18 | C17 | C16 | 177.8° | 179.7° |
| C19 | C18 | C17 | H13 | 2.2° | 0.3° |
| C18 | C19 | H14 | H15 | 121.4° | 120.6° |
| C18 | C19 | C20 | H16 | 174.4° | 179.0° |
| C18 | C19 | C20 | H17 | 54.1° | 60.7° |
| C18 | C13 | C14 | C15 | 1.4° | 0.1° |
| C13 | C18 | C17 | C16 | 0.4° | 0.1° |
| C18 | C13 | C14 | H12 | 178.6° | 179.9° |
| C13 | C18 | C17 | H13 | 179.6° | 179.9° |
| C13 | C18 | C19 | H14 | 75.9° | 79.7° |
| C13 | C18 | C19 | H15 | 163.1° | 159.7° |
| C14 | C13 | C18 | C17 | 0.8° | 0.1° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C13 | C14 | C15 | O28 | 178.5° | 180.0° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.9° | 0.1° |
| C18 | C17 | C16 | O26 | 179.7° | 180.0° |
| C17 | C18 | C19 | H14 | 106.6° | 100.1° |
| C17 | C18 | C19 | H15 | 14.4° | 20.5° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C14 | C15 | C16 | O28 | 179.5° | 179.9° |
| C14 | C15 | C16 | O26 | 179.6° | 180.0° |
| C14 | C15 | O28 | C29 | 19.3° | 0.1° |
| C17 | C16 | C15 | O26 | 179.4° | 180.0° |
| C17 | C16 | C15 | O28 | 179.7° | 180.0° |
| C17 | C16 | O26 | C27 | 19.2° | 0.0° |
| C16 | C15 | O28 | C29 | 161.2° | 180.0° |
| C15 | C16 | O26 | C27 | 161.4° | 180.0° |
| C16 | C15 | C14 | H12 | 179.0° | 180.0° |
| C15 | C16 | C17 | H13 | 179.1° | 180.0° |
| O28 | C15 | C16 | O26 | 0.9° | 0.1° |
| O28 | C15 | C14 | H12 | 1.5° | 0.0° |
| C15 | O28 | C29 | H24 | 180.0° | 180.0° |
| C15 | O28 | C29 | H25 | 60.0° | 60.1° |
| C15 | O28 | C29 | H26 | 60.0° | 60.0° |
| O26 | C16 | C17 | H13 | 0.3° | 0.0° |
| C16 | O26 | C27 | H21 | 180.0° | 60.0° |
| C16 | O26 | C27 | H22 | 60.0° | 60.0° |
| C16 | O26 | C27 | H23 | 60.0° | 180.0° |
| O28 | C29 | H24 | H25 | 120.0° | 119.9° |
| O28 | C29 | H24 | H26 | 120.0° | 120.0° |
| O28 | C29 | H25 | H26 | 120.0° | 120.0° |
| O26 | C27 | H21 | H22 | 120.0° | 120.0° |
| O26 | C27 | H21 | H23 | 120.0° | 120.0° |
| O26 | C27 | H22 | H23 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 119.9° | 119.9° |
| H6 | C08 | H7 | H8 | 120.0° | 120.0° |
| H14 | C19 | C20 | H16 | 66.1° | 59.4° |
| H14 | C19 | C20 | H17 | 173.6° | 179.6° |
| H15 | C19 | C20 | H16 | 54.9° | 61.3° |
| H15 | C19 | C20 | H17 | 65.4° | 58.9° |
| H18 | C25 | H19 | H20 | 120.0° | 120.1° |
| H21 | C27 | H22 | H23 | 120.0° | 120.0° |
| H24 | C29 | H25 | H26 | 119.9° | 120.1° |
| H27 | C30 | H28 | H29 | 120.0° | 120.0° |
