U2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | C07 | sing | 1.39Å | 1.43Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | N04 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.47Å | 1.42Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.19Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| N04 | C05 | sing | 1.38Å | 1.34Å | Aromatic |
| C06 | C13 | sing | 1.48Å | 1.54Å | |
| C06 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C20 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | N19 | doub | 1.31Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N19 | N18 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N18 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.46Å | |
| N18 | C17 | sing | 1.47Å | 1.44Å | |
| O15 | C16 | sing | 1.44Å | 1.40Å | |
| C17 | C16 | sing | 1.55Å | 1.49Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 120.1° | 120.6° |
| C10 | C11 | C12 | 120.2° | 120.3° |
| C11 | C10 | H6 | 119.9° | 119.7° |
| C10 | C11 | H7 | 119.9° | 119.8° |
| C10 | C09 | C08 | 119.8° | 120.0° |
| C10 | C09 | H5 | 120.1° | 120.0° |
| C09 | C10 | H6 | 119.9° | 119.7° |
| C11 | C12 | C07 | 119.8° | 119.7° |
| C12 | C11 | H7 | 119.9° | 119.8° |
| C11 | C12 | H8 | 120.1° | 120.2° |
| C09 | C08 | C07 | 119.9° | 119.4° |
| C09 | C08 | N04 | 132.2° | 133.2° |
| C08 | C09 | H5 | 120.1° | 120.0° |
| C12 | C07 | C08 | 120.1° | 120.0° |
| C12 | C07 | C06 | 133.3° | 133.8° |
| C07 | C12 | H8 | 120.1° | 120.1° |
| C07 | C08 | N04 | 107.9° | 107.3° |
| C08 | C07 | C06 | 106.5° | 106.2° |
| C08 | N04 | C02 | 126.0° | 125.1° |
| C08 | N04 | C05 | 110.0° | 109.8° |
| C07 | C06 | C13 | 125.6° | 126.5° |
| C07 | C06 | C05 | 107.7° | 107.0° |
| O03 | C02 | N04 | 121.0° | 120.1° |
| O03 | C02 | C01 | 120.3° | 120.0° |
| C21 | C20 | C13 | 127.8° | 125.9° |
| C21 | C20 | N19 | 124.9° | 125.8° |
| C20 | C21 | H11 | 109.5° | 109.4° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.4° |
| C02 | N04 | C05 | 124.0° | 125.1° |
| N04 | C02 | C01 | 118.7° | 120.0° |
| N04 | C05 | C06 | 108.0° | 109.6° |
| N04 | C05 | H4 | 126.0° | 125.1° |
| C13 | C06 | C05 | 126.7° | 126.5° |
| C06 | C13 | C20 | 127.8° | 126.3° |
| C06 | C13 | C14 | 124.7° | 126.3° |
| C06 | C05 | H4 | 126.0° | 125.2° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C13 | C20 | N19 | 107.3° | 108.3° |
| C20 | C13 | C14 | 107.5° | 107.4° |
| C20 | N19 | N18 | 107.8° | 108.8° |
| C13 | C14 | N18 | 107.5° | 106.9° |
| C13 | C14 | O15 | 141.9° | 141.1° |
| N19 | N18 | C14 | 110.0° | 108.6° |
| N19 | N18 | C17 | 140.7° | 143.2° |
| N18 | C14 | O15 | 110.5° | 112.0° |
| C14 | N18 | C17 | 109.3° | 108.1° |
| C14 | O15 | C16 | 106.5° | 108.1° |
| N18 | C17 | C16 | 105.5° | 102.3° |
| N18 | C17 | H10 | 110.5° | 110.8° |
| N18 | C17 | H15 | 110.5° | 111.0° |
| O15 | C16 | C17 | 108.1° | 102.1° |
| O15 | C16 | H9 | 109.8° | 110.8° |
| O15 | C16 | H14 | 109.8° | 110.9° |
| C17 | C16 | H9 | 109.8° | 110.9° |
| C16 | C17 | H10 | 110.4° | 110.8° |
| C17 | C16 | H14 | 109.8° | 111.0° |
| C16 | C17 | H15 | 110.4° | 110.8° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H9 | C16 | H14 | 109.5° | 110.8° |
| H10 | C17 | H15 | 109.5° | 110.8° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.4° | 109.4° |
| H12 | C21 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 0.2° | 0.1° |
| C10 | C11 | C12 | C07 | 0.7° | 0.1° |
| C11 | C10 | C09 | H5 | 179.8° | 179.9° |
| C10 | C11 | C12 | H8 | 179.4° | 180.0° |
| C09 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.2° | 0.0° |
| C10 | C09 | C08 | N04 | 179.5° | 179.7° |
| C09 | C10 | C11 | H7 | 179.6° | 180.0° |
| C11 | C12 | C07 | H8 | 180.0° | 179.9° |
| C11 | C12 | C07 | C08 | 0.6° | 0.0° |
| C11 | C12 | C07 | C06 | 179.5° | 179.9° |
| C12 | C11 | C10 | H6 | 179.5° | 179.9° |
| C09 | C08 | C07 | C12 | 0.4° | 0.0° |
| C09 | C08 | C07 | N04 | 179.8° | 179.7° |
| C09 | C08 | C07 | C06 | 179.5° | 180.0° |
| C09 | C08 | N04 | C02 | 0.7° | 0.3° |
| C09 | C08 | N04 | C05 | 180.0° | 179.9° |
| C08 | C09 | C10 | H6 | 179.8° | 180.0° |
| C12 | C07 | C08 | C06 | 179.1° | 180.0° |
| C12 | C07 | C08 | N04 | 179.4° | 179.7° |
| C12 | C07 | C06 | C13 | 0.7° | 0.1° |
| C12 | C07 | C06 | C05 | 179.6° | 180.0° |
| C07 | C12 | C11 | H7 | 179.4° | 180.0° |
| C07 | C08 | N04 | C02 | 179.5° | 180.0° |
| C07 | C08 | N04 | C05 | 0.2° | 0.4° |
| C08 | C07 | C06 | C13 | 179.7° | 180.0° |
| C08 | C07 | C06 | C05 | 0.6° | 0.0° |
| C07 | C08 | C09 | H5 | 179.8° | 180.0° |
| C08 | C07 | C12 | H8 | 179.4° | 180.0° |
| N04 | C08 | C07 | C06 | 0.3° | 0.2° |
| C08 | N04 | C02 | O03 | 0.7° | 0.0° |
| C08 | N04 | C02 | C05 | 179.2° | 179.5° |
| C08 | N04 | C05 | C06 | 0.6° | 0.4° |
| C08 | N04 | C02 | C01 | 179.4° | 180.0° |
| C08 | N04 | C05 | H4 | 179.4° | 179.8° |
| N04 | C08 | C09 | H5 | 0.5° | 0.3° |
| C07 | C06 | C05 | N04 | 0.7° | 0.2° |
| C07 | C06 | C13 | C05 | 179.6° | 180.0° |
| C07 | C06 | C13 | C20 | 145.9° | 89.7° |
| C07 | C06 | C13 | C14 | 33.8° | 90.0° |
| C07 | C06 | C05 | H4 | 179.3° | 180.0° |
| C06 | C07 | C12 | H8 | 0.5° | 0.0° |
| O03 | C02 | N04 | C01 | 179.9° | 179.9° |
| O03 | C02 | N04 | C05 | 179.9° | 179.6° |
| O03 | C02 | C01 | H1 | 0.0° | 120.0° |
| O03 | C02 | C01 | H2 | 120.0° | 0.1° |
| O03 | C02 | C01 | H3 | 120.0° | 120.0° |
| C21 | C20 | C13 | C06 | 0.6° | 0.2° |
| C21 | C20 | C13 | N19 | 178.9° | 180.0° |
| C21 | C20 | C13 | C14 | 179.7° | 179.9° |
| C21 | C20 | N19 | N18 | 179.6° | 179.7° |
| C20 | C21 | H11 | H12 | 120.0° | 120.0° |
| C20 | C21 | H11 | H13 | 120.0° | 119.9° |
| C20 | C21 | H12 | H13 | 120.0° | 120.0° |
| C02 | N04 | C05 | C06 | 179.9° | 180.0° |
| N04 | C02 | C01 | H1 | 179.9° | 60.1° |
| N04 | C02 | C01 | H2 | 60.1° | 180.0° |
| N04 | C02 | C01 | H3 | 59.9° | 60.0° |
| C02 | N04 | C05 | H4 | 0.1° | 0.2° |
| N04 | C05 | C06 | C13 | 179.6° | 179.8° |
| N04 | C05 | C06 | H4 | 180.0° | 179.7° |
| C05 | N04 | C02 | C01 | 0.2° | 0.5° |
| C06 | C13 | C20 | C14 | 179.7° | 179.7° |
| C06 | C13 | C20 | N19 | 179.5° | 179.8° |
| C06 | C13 | C14 | N18 | 179.6° | 179.6° |
| C06 | C13 | C14 | O15 | 0.5° | 0.8° |
| C13 | C06 | C05 | H4 | 0.4° | 0.0° |
| C05 | C06 | C13 | C20 | 34.5° | 90.3° |
| C05 | C06 | C13 | C14 | 145.8° | 90.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C13 | C20 | N19 | N18 | 0.6° | 0.3° |
| C20 | C13 | C14 | N18 | 0.6° | 0.1° |
| C20 | C13 | C14 | O15 | 179.2° | 179.5° |
| C13 | C20 | C21 | H11 | 178.8° | 90.0° |
| C13 | C20 | C21 | H12 | 61.2° | 150.0° |
| C13 | C20 | C21 | H13 | 58.8° | 30.0° |
| N19 | C20 | C13 | C14 | 0.7° | 0.2° |
| C20 | N19 | N18 | C14 | 0.2° | 0.4° |
| C20 | N19 | N18 | C17 | 179.2° | 179.0° |
| N19 | C20 | C21 | H11 | 0.0° | 90.0° |
| N19 | C20 | C21 | H12 | 120.0° | 30.0° |
| N19 | C20 | C21 | H13 | 120.0° | 150.0° |
| C13 | C14 | N18 | N19 | 0.3° | 0.3° |
| C13 | C14 | N18 | O15 | 179.9° | 179.7° |
| C13 | C14 | N18 | C17 | 179.9° | 179.3° |
| C13 | C14 | O15 | C16 | 178.7° | 162.0° |
| N19 | N18 | C14 | C17 | 179.6° | 179.6° |
| N19 | N18 | C14 | O15 | 179.6° | 179.4° |
| N19 | N18 | C17 | C16 | 178.4° | 164.2° |
| N19 | N18 | C17 | H10 | 59.0° | 77.7° |
| N19 | N18 | C17 | H15 | 62.2° | 45.9° |
| N18 | C14 | O15 | C16 | 1.1° | 18.4° |
| C14 | N18 | C17 | C16 | 1.0° | 15.2° |
| C14 | N18 | C17 | H10 | 120.4° | 102.9° |
| C14 | N18 | C17 | H15 | 118.3° | 133.5° |
| O15 | C14 | N18 | C17 | 0.0° | 1.0° |
| C14 | O15 | C16 | C17 | 1.7° | 26.5° |
| C14 | O15 | C16 | H9 | 121.5° | 91.7° |
| C14 | O15 | C16 | H14 | 118.0° | 144.7° |
| N18 | C17 | C16 | O15 | 1.7° | 24.6° |
| N18 | C17 | C16 | H10 | 119.4° | 118.1° |
| N18 | C17 | C16 | H15 | 119.4° | 118.4° |
| N18 | C17 | C16 | H9 | 121.5° | 93.5° |
| N18 | C17 | H10 | H15 | 121.8° | 123.7° |
| N18 | C17 | C16 | H14 | 118.1° | 142.9° |
| O15 | C16 | C17 | H9 | 119.8° | 118.1° |
| O15 | C16 | C17 | H14 | 119.8° | 118.2° |
| O15 | C16 | H9 | H14 | 120.7° | 123.6° |
| O15 | C16 | C17 | H10 | 121.1° | 93.5° |
| O15 | C16 | C17 | H15 | 117.7° | 143.1° |
| C17 | C16 | H9 | H14 | 120.6° | 123.7° |
| C16 | C17 | H10 | H15 | 121.8° | 123.4° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H5 | C09 | C10 | H6 | 0.3° | 0.0° |
| H6 | C10 | C11 | H7 | 0.5° | 0.0° |
| H7 | C11 | C12 | H8 | 0.6° | 0.1° |
| H9 | C16 | C17 | H10 | 119.1° | 148.3° |
| H9 | C16 | C17 | H15 | 2.1° | 24.9° |
| H10 | C17 | C16 | H14 | 1.3° | 24.7° |
| H11 | C21 | H12 | H13 | 120.0° | 120.0° |
| H14 | C16 | C17 | H15 | 122.6° | 98.7° |
