4QU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C03 | sing | 1.51Å | 1.53Å | |
| C02 | C01 | sing | 1.40Å | 1.44Å | |
| C02 | C03 | doub | 1.36Å | 1.43Å | |
| C01 | C05 | doub | 1.35Å | 1.39Å | |
| C03 | C04 | sing | 1.41Å | 1.38Å | |
| C05 | N01 | sing | 1.37Å | 1.41Å | |
| C04 | N02 | doub | 1.33Å | 1.39Å | |
| C04 | N01 | sing | 1.37Å | 1.43Å | |
| N02 | C06 | sing | 1.34Å | 1.37Å | |
| N01 | C08 | sing | 1.36Å | 1.41Å | |
| C06 | N03 | sing | 1.33Å | 1.32Å | Aromatic |
| C06 | C07 | doub | 1.47Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.46Å | 1.46Å | |
| C08 | O01 | doub | 1.22Å | 1.40Å | |
| N03 | C10 | doub | 1.33Å | 1.32Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N04 | sing | 1.35Å | 1.39Å | |
| C10 | C11 | sing | 1.42Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| N04 | C13 | doub | 1.30Å | 1.39Å | |
| C11 | C14 | sing | 1.47Å | 1.47Å | |
| C13 | N05 | sing | 1.36Å | 1.44Å | |
| C14 | N05 | sing | 1.35Å | 1.38Å | |
| C14 | O02 | doub | 1.22Å | 1.40Å | |
| N05 | C15 | sing | 1.47Å | 1.45Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | N06 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| N06 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C03 | C02 | 120.7° | 120.2° |
| C09 | C03 | C04 | 120.5° | 120.2° |
| C03 | C09 | H9 | 109.5° | 109.4° |
| C03 | C09 | H10 | 109.5° | 109.5° |
| C03 | C09 | H11 | 109.5° | 109.5° |
| C01 | C02 | C03 | 120.5° | 119.7° |
| C02 | C01 | C05 | 118.8° | 120.0° |
| C02 | C01 | H6 | 120.6° | 120.0° |
| C01 | C02 | H7 | 119.7° | 120.2° |
| C02 | C03 | C04 | 118.8° | 119.7° |
| C03 | C02 | H7 | 119.7° | 120.2° |
| C01 | C05 | N01 | 121.3° | 120.9° |
| C05 | C01 | H6 | 120.6° | 120.0° |
| C01 | C05 | H8 | 119.3° | 119.6° |
| C03 | C04 | N02 | 119.1° | 118.0° |
| C03 | C04 | N01 | 121.6° | 119.2° |
| C05 | N01 | C04 | 119.0° | 120.6° |
| C05 | N01 | C08 | 121.6° | 118.4° |
| N01 | C05 | H8 | 119.4° | 119.5° |
| N02 | C04 | N01 | 119.3° | 122.9° |
| C04 | N02 | C06 | 121.3° | 122.1° |
| C04 | N01 | C08 | 119.4° | 121.0° |
| N02 | C06 | N03 | 116.7° | 121.9° |
| N02 | C06 | C07 | 122.1° | 118.3° |
| N01 | C08 | C07 | 119.4° | 117.7° |
| N01 | C08 | O01 | 120.3° | 121.1° |
| N03 | C06 | C07 | 121.2° | 119.9° |
| C06 | N03 | C10 | 121.9° | 121.4° |
| C06 | C07 | C08 | 118.6° | 118.0° |
| C06 | C07 | C12 | 117.7° | 119.4° |
| C07 | C08 | O01 | 120.3° | 121.2° |
| C08 | C07 | C12 | 123.7° | 122.5° |
| N03 | C10 | N04 | 117.0° | 120.4° |
| N03 | C10 | C11 | 121.0° | 121.2° |
| C07 | C12 | C11 | 120.5° | 117.5° |
| C07 | C12 | H12 | 119.7° | 121.2° |
| N04 | C10 | C11 | 122.0° | 118.4° |
| C10 | N04 | C13 | 119.0° | 122.0° |
| C10 | C11 | C12 | 117.7° | 120.5° |
| C10 | C11 | C14 | 118.8° | 118.2° |
| C12 | C11 | C14 | 123.5° | 121.2° |
| C11 | C12 | H12 | 119.8° | 121.2° |
| N04 | C13 | N05 | 121.5° | 123.5° |
| N04 | C13 | H1 | 119.2° | 118.3° |
| C11 | C14 | N05 | 119.7° | 117.4° |
| C11 | C14 | O02 | 121.0° | 121.3° |
| C13 | N05 | C14 | 119.0° | 120.4° |
| C13 | N05 | C15 | 120.6° | 119.8° |
| N05 | C13 | H1 | 119.2° | 118.2° |
| N05 | C14 | O02 | 119.3° | 121.3° |
| C14 | N05 | C15 | 120.4° | 119.8° |
| N05 | C15 | C16 | 113.7° | 109.5° |
| N05 | C15 | H2 | 108.4° | 109.5° |
| N05 | C15 | H3 | 108.4° | 109.4° |
| C15 | C16 | C20 | 122.7° | 120.5° |
| C15 | C16 | C17 | 121.5° | 120.4° |
| C16 | C15 | H2 | 108.4° | 109.5° |
| C16 | C15 | H3 | 108.4° | 109.5° |
| C20 | C16 | C17 | 115.8° | 119.2° |
| C16 | C20 | N06 | 125.0° | 120.8° |
| C16 | C20 | H5 | 117.5° | 119.6° |
| C16 | C17 | C18 | 119.8° | 118.4° |
| C16 | C17 | H4 | 120.1° | 120.8° |
| C20 | N06 | C19 | 119.6° | 121.7° |
| N06 | C20 | H5 | 117.5° | 119.6° |
| C17 | C18 | C19 | 120.4° | 119.1° |
| C18 | C17 | H4 | 120.1° | 120.7° |
| C17 | C18 | H13 | 119.8° | 120.4° |
| N06 | C19 | C18 | 119.3° | 120.8° |
| N06 | C19 | H14 | 120.4° | 119.6° |
| C19 | C18 | H13 | 119.8° | 120.5° |
| C18 | C19 | H14 | 120.3° | 119.6° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H9 | C09 | H10 | 109.5° | 109.4° |
| H9 | C09 | H11 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C03 | C02 | C01 | 179.9° | 180.0° |
| C09 | C03 | C02 | C04 | 180.0° | 180.0° |
| C09 | C03 | C04 | N02 | 0.1° | 0.0° |
| C09 | C03 | C04 | N01 | 179.9° | 180.0° |
| C09 | C03 | C02 | H7 | 0.1° | 0.0° |
| C03 | C09 | H9 | H10 | 120.0° | 120.0° |
| C03 | C09 | H9 | H11 | 120.0° | 120.0° |
| C03 | C09 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | H7 | 180.0° | 180.0° |
| C02 | C01 | C05 | H6 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C05 | N01 | 0.0° | 0.0° |
| C02 | C01 | C05 | H8 | 180.0° | 180.0° |
| C03 | C02 | C01 | C05 | 0.0° | 0.1° |
| C02 | C03 | C04 | N02 | 179.9° | 180.0° |
| C02 | C03 | C04 | N01 | 0.1° | 0.0° |
| C03 | C02 | C01 | H6 | 180.0° | 180.0° |
| C02 | C03 | C09 | H9 | 180.0° | 0.0° |
| C02 | C03 | C09 | H10 | 60.0° | 120.0° |
| C02 | C03 | C09 | H11 | 60.0° | 120.0° |
| C01 | C05 | N01 | H8 | 180.0° | 180.0° |
| C01 | C05 | N01 | C04 | 0.1° | 0.0° |
| C01 | C05 | N01 | C08 | 179.8° | 180.0° |
| C05 | C01 | C02 | H7 | 180.0° | 180.0° |
| C03 | C04 | N01 | C05 | 0.1° | 0.1° |
| C03 | C04 | N02 | N01 | 179.8° | 179.9° |
| C03 | C04 | N02 | C06 | 179.9° | 180.0° |
| C03 | C04 | N01 | C08 | 179.9° | 180.0° |
| C04 | C03 | C02 | H7 | 179.9° | 180.0° |
| C04 | C03 | C09 | H9 | 0.0° | 180.0° |
| C04 | C03 | C09 | H10 | 120.0° | 60.0° |
| C04 | C03 | C09 | H11 | 120.0° | 60.0° |
| C05 | N01 | C04 | N02 | 179.9° | 180.0° |
| C05 | N01 | C04 | C08 | 179.8° | 180.0° |
| C05 | N01 | C08 | C07 | 180.0° | 180.0° |
| C05 | N01 | C08 | O01 | 0.2° | 0.0° |
| N01 | C05 | C01 | H6 | 180.0° | 180.0° |
| N02 | C04 | N01 | C08 | 0.3° | 0.0° |
| C04 | N02 | C06 | N03 | 179.9° | 179.9° |
| C04 | N02 | C06 | C07 | 0.1° | 0.0° |
| N01 | C04 | N02 | C06 | 0.1° | 0.0° |
| C04 | N01 | C08 | C07 | 0.2° | 0.0° |
| C04 | N01 | C08 | O01 | 180.0° | 179.9° |
| C04 | N01 | C05 | H8 | 179.9° | 179.9° |
| N02 | C06 | N03 | C07 | 180.0° | 179.9° |
| N02 | C06 | C07 | C08 | 0.2° | 0.1° |
| N02 | C06 | N03 | C10 | 180.0° | 180.0° |
| N02 | C06 | C07 | C12 | 179.9° | 179.8° |
| N01 | C08 | C07 | C06 | 0.0° | 0.1° |
| N01 | C08 | C07 | O01 | 179.8° | 179.9° |
| N01 | C08 | C07 | C12 | 179.7° | 179.7° |
| C08 | N01 | C05 | H8 | 0.1° | 0.0° |
| N03 | C06 | C07 | C08 | 179.8° | 180.0° |
| N03 | C06 | C07 | C12 | 0.1° | 0.3° |
| C06 | N03 | C10 | N04 | 179.9° | 180.0° |
| C06 | N03 | C10 | C11 | 0.1° | 0.2° |
| C06 | C07 | C08 | C12 | 179.7° | 179.7° |
| C06 | C07 | C08 | O01 | 179.8° | 180.0° |
| C07 | C06 | N03 | C10 | 0.0° | 0.1° |
| C06 | C07 | C12 | C11 | 0.0° | 0.3° |
| C06 | C07 | C12 | H12 | 180.0° | 179.7° |
| C08 | C07 | C12 | C11 | 179.7° | 180.0° |
| C08 | C07 | C12 | H12 | 0.3° | 0.0° |
| O01 | C08 | C07 | C12 | 0.1° | 0.3° |
| N03 | C10 | N04 | C11 | 179.9° | 179.8° |
| N03 | C10 | C11 | C12 | 0.2° | 0.2° |
| N03 | C10 | N04 | C13 | 180.0° | 179.7° |
| N03 | C10 | C11 | C14 | 179.9° | 179.7° |
| C07 | C12 | C11 | C10 | 0.1° | 0.0° |
| C07 | C12 | C11 | H12 | 180.0° | 180.0° |
| C07 | C12 | C11 | C14 | 180.0° | 180.0° |
| N04 | C10 | C11 | C12 | 179.9° | 180.0° |
| N04 | C10 | C11 | C14 | 0.0° | 0.1° |
| C10 | N04 | C13 | N05 | 0.7° | 0.1° |
| C10 | N04 | C13 | H1 | 179.3° | 180.0° |
| C10 | C11 | C12 | C14 | 179.8° | 180.0° |
| C11 | C10 | N04 | C13 | 0.1° | 0.1° |
| C10 | C11 | C14 | N05 | 0.5° | 0.1° |
| C10 | C11 | C14 | O02 | 179.9° | 179.9° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C12 | C11 | C14 | N05 | 179.6° | 180.0° |
| C12 | C11 | C14 | O02 | 0.3° | 0.0° |
| N04 | C13 | N05 | H1 | 180.0° | 179.9° |
| N04 | C13 | N05 | C14 | 1.2° | 0.1° |
| N04 | C13 | N05 | C15 | 179.2° | 180.0° |
| C11 | C14 | N05 | C13 | 1.1° | 0.1° |
| C11 | C14 | N05 | O02 | 179.3° | 180.0° |
| C11 | C14 | N05 | C15 | 179.1° | 180.0° |
| C14 | C11 | C12 | H12 | 0.0° | 0.0° |
| C13 | N05 | C14 | C15 | 178.0° | 179.9° |
| C13 | N05 | C14 | O02 | 179.6° | 179.9° |
| C13 | N05 | C15 | C16 | 100.1° | 90.0° |
| C13 | N05 | C15 | H2 | 20.5° | 30.1° |
| C13 | N05 | C15 | H3 | 139.2° | 150.0° |
| C14 | N05 | C15 | C16 | 81.9° | 89.9° |
| C14 | N05 | C13 | H1 | 178.8° | 180.0° |
| C14 | N05 | C15 | H2 | 157.5° | 150.0° |
| C14 | N05 | C15 | H3 | 38.7° | 30.0° |
| O02 | C14 | N05 | C15 | 1.6° | 0.0° |
| N05 | C15 | C16 | H2 | 120.6° | 120.0° |
| N05 | C15 | C16 | H3 | 120.6° | 119.9° |
| N05 | C15 | C16 | C20 | 82.9° | 89.9° |
| N05 | C15 | C16 | C17 | 98.4° | 90.0° |
| C15 | N05 | C13 | H1 | 0.8° | 0.1° |
| N05 | C15 | H2 | H3 | 118.1° | 119.9° |
| C15 | C16 | C20 | C17 | 178.8° | 179.9° |
| C15 | C16 | C20 | N06 | 179.0° | 179.4° |
| C15 | C16 | C17 | C18 | 179.0° | 180.0° |
| C16 | C15 | H2 | H3 | 118.0° | 120.0° |
| C15 | C16 | C17 | H4 | 1.0° | 0.4° |
| C15 | C16 | C20 | H5 | 0.9° | 0.2° |
| C16 | C20 | N06 | H5 | 180.0° | 179.2° |
| C20 | C16 | C17 | C18 | 0.2° | 0.1° |
| C16 | C20 | N06 | C19 | 0.1° | 0.9° |
| C20 | C16 | C15 | H2 | 156.5° | 150.0° |
| C20 | C16 | C15 | H3 | 37.7° | 30.0° |
| C20 | C16 | C17 | H4 | 179.7° | 179.7° |
| C17 | C16 | C20 | N06 | 0.3° | 0.5° |
| C16 | C17 | C18 | H4 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C16 | C15 | H2 | 22.2° | 30.1° |
| C17 | C16 | C15 | H3 | 141.0° | 150.1° |
| C17 | C16 | C20 | H5 | 179.7° | 179.7° |
| C16 | C17 | C18 | H13 | 179.9° | 179.7° |
| C20 | N06 | C19 | C18 | 0.5° | 0.6° |
| C20 | N06 | C19 | H14 | 179.6° | 179.5° |
| C17 | C18 | C19 | N06 | 0.5° | 0.0° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C17 | C18 | C19 | H14 | 179.5° | 179.9° |
| N06 | C19 | C18 | H14 | 180.0° | 179.9° |
| C19 | N06 | C20 | H5 | 179.9° | 179.9° |
| N06 | C19 | C18 | H13 | 179.5° | 180.0° |
| C19 | C18 | C17 | H4 | 179.9° | 180.0° |
| H4 | C17 | C18 | H13 | 0.1° | 0.0° |
| H6 | C01 | C02 | H7 | 0.0° | 0.0° |
| H6 | C01 | C05 | H8 | 0.0° | 0.1° |
| H9 | C09 | H10 | H11 | 120.0° | 120.0° |
| H13 | C18 | C19 | H14 | 0.5° | 0.1° |
