2UA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | C4 | sing | 1.51Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.53Å | 1.33Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.43Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | N | sing | 1.47Å | 1.36Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C9 | C12 | sing | 1.51Å | 1.46Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | N1 | sing | 1.47Å | 1.43Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | C12 | sing | 1.34Å | 1.39Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C12 | O1 | doub | 1.21Å | 1.25Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| N | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 58.7° | 60.0° |
| C2 | C1 | C4 | 121.8° | 117.5° |
| C2 | C1 | H1 | 130.8° | 117.5° |
| C1 | C2 | C3 | 60.8° | 60.0° |
| C1 | C2 | H2 | 130.4° | 117.5° |
| C1 | C2 | H3 | 130.4° | 117.5° |
| C3 | C1 | C4 | 109.8° | 117.5° |
| C3 | C1 | H1 | 141.0° | 117.5° |
| C1 | C3 | C2 | 60.5° | 60.0° |
| C1 | C3 | H4 | 130.6° | 117.5° |
| C1 | C3 | H5 | 130.6° | 117.5° |
| C4 | C1 | H1 | 95.1° | 115.6° |
| C1 | C4 | C5 | 122.7° | 120.0° |
| C1 | C4 | O2 | 116.8° | 120.0° |
| C3 | C2 | H2 | 130.5° | 117.5° |
| C3 | C2 | H3 | 130.5° | 117.5° |
| C2 | C3 | H4 | 130.6° | 117.5° |
| C2 | C3 | H5 | 130.6° | 117.5° |
| H2 | C2 | H3 | 82.4° | 115.6° |
| H4 | C3 | H5 | 82.2° | 115.6° |
| C5 | C4 | O2 | 120.5° | 120.0° |
| C4 | C5 | C6 | 115.4° | 109.5° |
| C4 | C5 | H6 | 107.5° | 109.5° |
| C4 | C5 | H18 | 107.5° | 109.5° |
| C6 | C5 | H6 | 107.5° | 109.4° |
| C6 | C5 | H18 | 107.5° | 109.5° |
| C5 | C6 | C7 | 121.4° | 109.5° |
| C5 | C6 | H7 | 105.7° | 109.5° |
| C5 | C6 | H19 | 105.7° | 109.4° |
| H6 | C5 | H18 | 111.3° | 109.5° |
| C7 | C6 | H7 | 105.7° | 109.5° |
| C7 | C6 | H19 | 105.7° | 109.5° |
| C6 | C7 | C8 | 130.5° | 109.4° |
| C6 | C7 | N | 99.8° | 109.5° |
| C6 | C7 | H8 | 103.9° | 109.4° |
| H7 | C6 | H19 | 113.0° | 109.5° |
| C8 | C7 | N | 113.7° | 109.5° |
| C8 | C7 | H8 | 86.0° | 109.5° |
| C7 | C8 | C9 | 134.9° | 109.4° |
| C7 | C8 | H9 | 101.7° | 109.4° |
| C7 | C8 | H10 | 101.7° | 109.5° |
| N | C7 | H8 | 125.0° | 109.5° |
| C7 | N | H17 | 109.5° | 111.0° |
| C7 | N | H20 | 109.5° | 111.0° |
| C9 | C8 | H9 | 101.7° | 109.5° |
| C9 | C8 | H10 | 101.7° | 109.5° |
| C8 | C9 | C10 | 108.1° | 110.5° |
| C8 | C9 | C12 | 117.2° | 110.4° |
| C8 | C9 | H11 | 102.8° | 110.4° |
| H9 | C8 | H10 | 116.0° | 109.5° |
| C10 | C9 | C12 | 100.7° | 104.2° |
| C10 | C9 | H11 | 118.8° | 110.5° |
| C9 | C10 | C11 | 104.3° | 101.8° |
| C9 | C10 | H12 | 111.2° | 111.0° |
| C9 | C10 | H13 | 111.2° | 110.9° |
| C12 | C9 | H11 | 109.9° | 110.7° |
| C9 | C12 | N1 | 111.1° | 110.1° |
| C9 | C12 | O1 | 124.5° | 125.0° |
| C11 | C10 | H12 | 111.2° | 111.0° |
| C11 | C10 | H13 | 111.2° | 111.0° |
| C10 | C11 | N1 | 102.1° | 105.5° |
| C10 | C11 | H14 | 112.0° | 110.3° |
| C10 | C11 | H15 | 112.0° | 110.2° |
| H12 | C10 | H13 | 107.6° | 110.9° |
| N1 | C11 | H14 | 112.0° | 110.2° |
| N1 | C11 | H15 | 112.0° | 110.2° |
| C11 | N1 | C12 | 110.6° | 111.3° |
| C11 | N1 | H16 | 124.7° | 124.3° |
| H14 | C11 | H15 | 106.8° | 110.3° |
| C12 | N1 | H16 | 124.7° | 124.4° |
| N1 | C12 | O1 | 124.4° | 124.9° |
| H17 | N | H20 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 115.9° | 107.5° |
| C2 | C1 | C3 | H1 | 117.7° | 107.5° |
| C2 | C1 | C4 | H1 | 145.8° | 145.6° |
| C1 | C2 | C3 | H2 | 120.0° | 107.5° |
| C1 | C2 | C3 | H3 | 120.0° | 107.5° |
| C1 | C2 | H2 | H3 | 138.3° | 145.7° |
| C2 | C1 | C3 | H4 | 120.0° | 107.5° |
| C2 | C1 | C3 | H5 | 120.0° | 107.5° |
| C2 | C1 | C4 | C5 | 32.1° | 155.0° |
| C2 | C1 | C4 | O2 | 147.7° | 25.0° |
| C3 | C1 | C4 | H1 | 149.5° | 145.7° |
| C1 | C3 | H4 | H5 | 138.4° | 145.7° |
| C3 | C1 | C4 | C5 | 32.7° | 136.4° |
| C3 | C1 | C4 | O2 | 147.5° | 43.6° |
| C4 | C1 | C2 | H2 | 144.8° | 145.1° |
| C4 | C1 | C2 | H3 | 24.9° | 0.0° |
| C4 | C1 | C3 | H4 | 4.1° | 0.0° |
| C4 | C1 | C3 | H5 | 124.2° | 145.1° |
| C1 | C4 | C5 | O2 | 179.8° | 180.0° |
| C1 | C4 | C5 | C6 | 179.8° | 180.0° |
| C1 | C4 | C5 | H6 | 59.8° | 60.1° |
| C1 | C4 | C5 | H18 | 60.2° | 60.0° |
| H1 | C1 | C2 | H2 | 12.6° | 0.1° |
| H1 | C1 | C2 | H3 | 107.4° | 145.0° |
| H1 | C1 | C3 | H4 | 122.3° | 145.1° |
| H1 | C1 | C3 | H5 | 2.3° | 0.0° |
| H1 | C1 | C4 | C5 | 177.8° | 9.3° |
| H1 | C1 | C4 | O2 | 1.9° | 170.7° |
| C3 | C2 | H2 | H3 | 138.3° | 145.7° |
| C2 | C3 | H4 | H5 | 138.4° | 145.6° |
| H2 | C2 | C3 | H4 | 120.0° | 145.0° |
| H2 | C2 | C3 | H5 | 0.0° | 0.0° |
| H3 | C2 | C3 | H4 | 0.0° | 0.0° |
| H3 | C2 | C3 | H5 | 120.0° | 145.0° |
| C4 | C5 | C6 | H6 | 120.0° | 120.0° |
| C4 | C5 | C6 | H18 | 120.0° | 120.0° |
| C4 | C5 | H6 | H18 | 117.5° | 120.1° |
| C4 | C5 | C6 | C7 | 130.6° | 180.0° |
| C4 | C5 | C6 | H7 | 109.4° | 60.0° |
| C4 | C5 | C6 | H19 | 10.6° | 60.0° |
| O2 | C4 | C5 | C6 | 0.5° | 0.0° |
| O2 | C4 | C5 | H6 | 120.5° | 120.0° |
| O2 | C4 | C5 | H18 | 119.5° | 120.0° |
| C6 | C5 | H6 | H18 | 117.6° | 120.0° |
| C5 | C6 | C7 | H7 | 120.0° | 120.0° |
| C5 | C6 | C7 | H19 | 120.0° | 120.0° |
| C5 | C6 | H7 | H19 | 115.1° | 120.0° |
| C5 | C6 | C7 | C8 | 159.5° | 175.0° |
| C5 | C6 | C7 | N | 67.2° | 65.0° |
| C5 | C6 | C7 | H8 | 62.8° | 55.0° |
| H6 | C5 | C6 | C7 | 10.7° | 60.0° |
| H6 | C5 | C6 | H7 | 130.6° | 180.0° |
| H6 | C5 | C6 | H19 | 109.3° | 60.0° |
| H18 | C5 | C6 | C7 | 109.4° | 59.9° |
| H18 | C5 | C6 | H7 | 10.6° | 60.1° |
| H18 | C5 | C6 | H19 | 130.6° | 180.0° |
| C7 | C6 | H7 | H19 | 115.1° | 120.0° |
| C6 | C7 | C8 | N | 128.5° | 120.0° |
| C6 | C7 | C8 | H8 | 104.9° | 119.9° |
| C6 | C7 | N | H8 | 114.8° | 120.0° |
| C6 | C7 | C8 | C9 | 166.4° | 174.8° |
| C6 | C7 | C8 | H9 | 73.6° | 65.3° |
| C6 | C7 | C8 | H10 | 46.5° | 54.8° |
| C6 | C7 | N | H17 | 180.0° | 63.9° |
| C6 | C7 | N | H20 | 60.0° | 60.0° |
| H7 | C6 | C7 | C8 | 80.5° | 65.0° |
| H7 | C6 | C7 | N | 52.8° | 55.0° |
| H7 | C6 | C7 | H8 | 177.2° | 175.0° |
| H19 | C6 | C7 | C8 | 39.5° | 55.0° |
| H19 | C6 | C7 | N | 172.8° | 175.1° |
| H19 | C6 | C7 | H8 | 57.2° | 65.0° |
| C8 | C7 | N | H8 | 102.4° | 120.0° |
| C7 | C8 | C9 | H9 | 120.0° | 119.9° |
| C7 | C8 | C9 | H10 | 120.0° | 120.0° |
| C7 | C8 | H9 | H10 | 109.4° | 120.0° |
| C7 | C8 | C9 | C10 | 67.0° | 65.4° |
| C7 | C8 | C9 | C12 | 179.8° | 179.8° |
| C7 | C8 | C9 | H11 | 59.5° | 57.1° |
| C8 | C7 | N | H17 | 37.2° | 176.1° |
| C8 | C7 | N | H20 | 157.1° | 60.0° |
| N | C7 | C8 | C9 | 65.1° | 65.2° |
| N | C7 | C8 | H9 | 54.9° | 54.7° |
| N | C7 | C8 | H10 | 174.9° | 174.8° |
| C7 | N | H17 | H20 | 120.0° | 123.9° |
| H8 | C7 | C8 | C9 | 61.5° | 54.8° |
| H8 | C7 | C8 | H9 | 178.5° | 174.8° |
| H8 | C7 | C8 | H10 | 58.4° | 65.2° |
| H8 | C7 | N | H17 | 65.2° | 56.0° |
| H8 | C7 | N | H20 | 54.8° | 180.0° |
| C9 | C8 | H9 | H10 | 109.4° | 120.1° |
| C8 | C9 | C10 | C12 | 123.5° | 118.6° |
| C8 | C9 | C10 | H11 | 116.5° | 122.5° |
| C8 | C9 | C12 | H11 | 116.8° | 122.6° |
| C8 | C9 | C10 | C11 | 154.9° | 143.4° |
| C8 | C9 | C10 | H12 | 34.9° | 25.3° |
| C8 | C9 | C10 | H13 | 85.1° | 98.4° |
| C8 | C9 | C12 | N1 | 137.0° | 134.9° |
| C8 | C9 | C12 | O1 | 43.2° | 45.2° |
| H9 | C8 | C9 | C10 | 173.1° | 174.7° |
| H9 | C8 | C9 | C12 | 60.2° | 59.9° |
| H9 | C8 | C9 | H11 | 60.4° | 62.8° |
| H10 | C8 | C9 | C10 | 53.0° | 54.6° |
| H10 | C8 | C9 | C12 | 59.8° | 60.1° |
| H10 | C8 | C9 | H11 | 179.5° | 177.2° |
| C10 | C9 | C12 | H11 | 126.2° | 118.8° |
| C9 | C10 | C11 | H12 | 120.0° | 118.1° |
| C9 | C10 | C11 | H13 | 120.0° | 118.1° |
| C9 | C10 | H12 | H13 | 122.1° | 123.8° |
| C9 | C10 | C11 | N1 | 31.9° | 25.4° |
| C9 | C10 | C11 | H14 | 151.9° | 144.4° |
| C9 | C10 | C11 | H15 | 88.1° | 93.5° |
| C10 | C9 | C12 | N1 | 20.1° | 16.3° |
| C10 | C9 | C12 | O1 | 160.2° | 163.8° |
| C12 | C9 | C10 | C11 | 31.4° | 24.8° |
| C12 | C9 | C10 | H12 | 88.6° | 93.3° |
| C12 | C9 | C10 | H13 | 151.4° | 143.0° |
| C9 | C12 | N1 | C11 | 0.0° | 0.4° |
| C9 | C12 | N1 | O1 | 179.7° | 179.9° |
| C9 | C12 | N1 | H16 | 180.0° | 179.7° |
| H11 | C9 | C10 | C11 | 88.6° | 94.1° |
| H11 | C9 | C10 | H12 | 151.4° | 147.8° |
| H11 | C9 | C10 | H13 | 31.4° | 24.1° |
| H11 | C9 | C12 | N1 | 106.1° | 102.5° |
| H11 | C9 | C12 | O1 | 73.6° | 77.4° |
| C11 | C10 | H12 | H13 | 122.1° | 123.8° |
| C10 | C11 | N1 | H14 | 120.0° | 119.0° |
| C10 | C11 | N1 | H15 | 120.0° | 119.0° |
| C10 | C11 | H14 | H15 | 123.0° | 122.0° |
| C10 | C11 | N1 | C12 | 20.2° | 17.0° |
| C10 | C11 | N1 | H16 | 159.7° | 163.0° |
| H12 | C10 | C11 | N1 | 88.1° | 92.7° |
| H12 | C10 | C11 | H14 | 31.9° | 26.3° |
| H12 | C10 | C11 | H15 | 151.9° | 148.3° |
| H13 | C10 | C11 | N1 | 151.9° | 143.5° |
| H13 | C10 | C11 | H14 | 88.1° | 97.5° |
| H13 | C10 | C11 | H15 | 31.9° | 24.5° |
| N1 | C11 | H14 | H15 | 123.0° | 122.0° |
| C11 | N1 | C12 | H16 | 180.0° | 180.0° |
| C11 | N1 | C12 | O1 | 179.7° | 179.5° |
| H14 | C11 | N1 | C12 | 140.3° | 136.0° |
| H14 | C11 | N1 | H16 | 39.7° | 44.0° |
| H15 | C11 | N1 | C12 | 99.7° | 102.0° |
| H15 | C11 | N1 | H16 | 80.3° | 78.0° |
| H16 | N1 | C12 | O1 | 0.3° | 0.5° |
