233
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | N1 | sing | 1.46Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C6 | H9 | sing | 1.09Å | 1.11Å | |
| C6 | H10 | sing | 1.09Å | 1.12Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| N1 | H12 | sing | 0.97Å | 1.02Å | |
| O7 | C7 | doub | 1.21Å | 1.24Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H13 | sing | 1.09Å | 1.11Å | |
| C8 | H14 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H15 | sing | 1.09Å | 1.11Å | |
| C9 | H16 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H17 | sing | 1.09Å | 1.12Å | |
| C10 | H18 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H19 | sing | 1.09Å | 1.11Å | |
| C11 | H20 | sing | 1.09Å | 1.11Å | |
| C12 | N13 | sing | 1.46Å | 1.46Å | |
| C12 | H21 | sing | 1.09Å | 1.12Å | |
| C12 | H22 | sing | 1.09Å | 1.11Å | |
| N13 | C14 | sing | 1.35Å | 1.32Å | |
| N13 | H23 | sing | 0.97Å | 1.02Å | |
| C14 | O15 | doub | 1.21Å | 1.46Å | |
| C14 | O16 | sing | 1.35Å | 1.45Å | |
| O16 | C17 | sing | 1.45Å | 1.43Å | |
| C17 | H24 | sing | 1.09Å | 1.11Å | |
| C17 | H25 | sing | 1.09Å | 1.12Å | |
| C17 | H26 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 111.7° | 109.7° |
| C2 | C1 | N1 | 108.5° | 109.5° |
| C2 | C1 | H1 | 110.8° | 109.4° |
| C1 | C2 | C3 | 108.1° | 109.1° |
| C1 | C2 | O2 | 107.7° | 109.5° |
| C1 | C2 | H2 | 111.4° | 109.6° |
| O5 | C1 | N1 | 115.1° | 109.4° |
| O5 | C1 | H1 | 103.5° | 109.4° |
| C1 | O5 | C5 | 112.2° | 107.6° |
| N1 | C1 | H1 | 107.0° | 109.4° |
| C1 | N1 | C7 | 122.2° | 120.1° |
| C1 | N1 | H12 | 123.4° | 120.0° |
| C3 | C2 | O2 | 109.4° | 109.6° |
| C3 | C2 | H2 | 109.9° | 109.5° |
| C2 | C3 | C4 | 110.1° | 108.6° |
| C2 | C3 | O3 | 107.9° | 109.8° |
| C2 | C3 | H3 | 109.6° | 109.6° |
| O2 | C2 | H2 | 110.2° | 109.5° |
| C2 | O2 | H6 | 107.7° | 106.8° |
| C4 | C3 | O3 | 108.1° | 109.6° |
| C4 | C3 | H3 | 109.5° | 109.6° |
| C3 | C4 | C5 | 109.8° | 109.0° |
| C3 | C4 | O4 | 108.3° | 109.6° |
| C3 | C4 | H4 | 109.7° | 109.5° |
| O3 | C3 | H3 | 111.6° | 109.6° |
| C3 | O3 | H7 | 107.9° | 106.8° |
| C5 | C4 | O4 | 108.5° | 109.6° |
| C5 | C4 | H4 | 109.5° | 109.5° |
| C4 | C5 | C6 | 115.4° | 109.4° |
| C4 | C5 | O5 | 112.2° | 109.8° |
| C4 | C5 | H5 | 102.1° | 109.4° |
| O4 | C4 | H4 | 111.0° | 109.5° |
| C4 | O4 | H8 | 108.3° | 106.8° |
| C6 | C5 | O5 | 105.5° | 109.4° |
| C6 | C5 | H5 | 109.2° | 109.4° |
| C5 | C6 | O6 | 111.3° | 109.5° |
| C5 | C6 | H9 | 111.5° | 109.5° |
| C5 | C6 | H10 | 111.5° | 109.4° |
| O5 | C5 | H5 | 112.6° | 109.4° |
| O6 | C6 | H9 | 111.6° | 109.5° |
| O6 | C6 | H10 | 111.5° | 109.4° |
| C6 | O6 | H11 | 111.2° | 106.8° |
| H9 | C6 | H10 | 98.9° | 109.4° |
| C7 | N1 | H12 | 114.4° | 119.9° |
| N1 | C7 | O7 | 122.0° | 120.0° |
| N1 | C7 | C8 | 114.8° | 120.0° |
| O7 | C7 | C8 | 123.2° | 120.0° |
| C7 | C8 | C9 | 108.6° | 109.5° |
| C7 | C8 | H13 | 112.6° | 109.5° |
| C7 | C8 | H14 | 112.5° | 109.5° |
| C9 | C8 | H13 | 112.6° | 109.5° |
| C9 | C8 | H14 | 112.5° | 109.4° |
| C8 | C9 | C10 | 113.8° | 109.5° |
| C8 | C9 | H15 | 110.6° | 109.5° |
| C8 | C9 | H16 | 110.6° | 109.4° |
| H13 | C8 | H14 | 97.9° | 109.5° |
| C10 | C9 | H15 | 110.7° | 109.5° |
| C10 | C9 | H16 | 110.6° | 109.5° |
| C9 | C10 | C11 | 111.7° | 109.5° |
| C9 | C10 | H17 | 111.4° | 109.5° |
| C9 | C10 | H18 | 111.4° | 109.5° |
| H15 | C9 | H16 | 99.7° | 109.4° |
| C11 | C10 | H17 | 111.4° | 109.5° |
| C11 | C10 | H18 | 111.4° | 109.4° |
| C10 | C11 | C12 | 113.8° | 109.5° |
| C10 | C11 | H19 | 110.6° | 109.5° |
| C10 | C11 | H20 | 110.6° | 109.5° |
| H17 | C10 | H18 | 99.0° | 109.5° |
| C12 | C11 | H19 | 110.6° | 109.5° |
| C12 | C11 | H20 | 110.6° | 109.5° |
| C11 | C12 | N13 | 109.1° | 109.5° |
| C11 | C12 | H21 | 112.4° | 109.5° |
| C11 | C12 | H22 | 112.4° | 109.5° |
| H19 | C11 | H20 | 99.7° | 109.4° |
| N13 | C12 | H21 | 112.3° | 109.5° |
| N13 | C12 | H22 | 112.4° | 109.5° |
| C12 | N13 | C14 | 129.3° | 120.0° |
| C12 | N13 | H23 | 121.7° | 120.0° |
| H21 | C12 | H22 | 98.1° | 109.4° |
| C14 | N13 | H23 | 109.1° | 120.0° |
| N13 | C14 | O15 | 114.6° | 120.0° |
| N13 | C14 | O16 | 125.3° | 120.0° |
| O15 | C14 | O16 | 120.1° | 119.9° |
| C14 | O16 | C17 | 119.7° | 120.0° |
| O16 | C17 | H24 | 119.7° | 109.5° |
| O16 | C17 | H25 | 108.5° | 109.5° |
| O16 | C17 | H26 | 108.5° | 109.5° |
| H24 | C17 | H25 | 108.6° | 109.4° |
| H24 | C17 | H26 | 108.6° | 109.5° |
| H25 | C17 | H26 | 101.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | N1 | 124.3° | 120.1° |
| C2 | C1 | O5 | H1 | 119.3° | 120.0° |
| C2 | C1 | N1 | H1 | 119.6° | 119.8° |
| C1 | C2 | C3 | O2 | 117.1° | 119.9° |
| C1 | C2 | C3 | H2 | 121.8° | 120.0° |
| C1 | C2 | O2 | H2 | 121.8° | 120.2° |
| C1 | C2 | C3 | C4 | 54.7° | 53.8° |
| C1 | C2 | C3 | O3 | 172.4° | 173.6° |
| C1 | C2 | C3 | H3 | 65.8° | 66.0° |
| C2 | C1 | O5 | C5 | 61.9° | 67.6° |
| C1 | C2 | O2 | H6 | 179.9° | 60.5° |
| C2 | C1 | N1 | C7 | 147.9° | 149.9° |
| C2 | C1 | N1 | H12 | 32.1° | 30.2° |
| O5 | C1 | N1 | H1 | 114.5° | 119.9° |
| O5 | C1 | C2 | C3 | 59.5° | 61.3° |
| O5 | C1 | C2 | O2 | 177.6° | 178.8° |
| O5 | C1 | C2 | H2 | 61.4° | 58.6° |
| C1 | O5 | C5 | C4 | 58.8° | 67.6° |
| C1 | O5 | C5 | C6 | 174.8° | 172.3° |
| C1 | O5 | C5 | H5 | 55.8° | 52.5° |
| O5 | C1 | N1 | C7 | 86.2° | 89.8° |
| O5 | C1 | N1 | H12 | 93.8° | 90.1° |
| N1 | C1 | C2 | C3 | 172.6° | 178.6° |
| N1 | C1 | C2 | O2 | 54.4° | 58.7° |
| N1 | C1 | C2 | H2 | 66.6° | 61.5° |
| N1 | C1 | O5 | C5 | 173.9° | 172.3° |
| C1 | N1 | C7 | H12 | 180.0° | 179.9° |
| C1 | N1 | C7 | O7 | 6.7° | 0.1° |
| C1 | N1 | C7 | C8 | 173.7° | 180.0° |
| H1 | C1 | C2 | C3 | 55.4° | 58.8° |
| H1 | C1 | C2 | O2 | 62.8° | 61.1° |
| H1 | C1 | C2 | H2 | 176.3° | 178.7° |
| H1 | C1 | O5 | C5 | 57.4° | 52.5° |
| H1 | C1 | N1 | C7 | 28.3° | 30.1° |
| H1 | C1 | N1 | H12 | 151.7° | 150.0° |
| C3 | C2 | O2 | H2 | 120.9° | 120.2° |
| C2 | C3 | C4 | O3 | 117.6° | 119.9° |
| C2 | C3 | C4 | H3 | 120.6° | 119.7° |
| C2 | C3 | O3 | H3 | 120.5° | 120.4° |
| C2 | C3 | C4 | C5 | 52.6° | 53.7° |
| C2 | C3 | C4 | O4 | 65.8° | 66.2° |
| C2 | C3 | C4 | H4 | 173.0° | 173.6° |
| C3 | C2 | O2 | H6 | 62.8° | 179.9° |
| C2 | C3 | O3 | H7 | 180.0° | 60.8° |
| O2 | C2 | C3 | C4 | 171.7° | 173.7° |
| O2 | C2 | C3 | O3 | 70.5° | 66.5° |
| O2 | C2 | C3 | H3 | 51.2° | 53.9° |
| H2 | C2 | C3 | C4 | 67.2° | 66.2° |
| H2 | C2 | C3 | O3 | 50.6° | 53.7° |
| H2 | C2 | C3 | H3 | 172.3° | 174.1° |
| H2 | C2 | O2 | H6 | 58.2° | 59.8° |
| C4 | C3 | O3 | H3 | 120.4° | 120.4° |
| C3 | C4 | C5 | O4 | 118.2° | 120.0° |
| C3 | C4 | C5 | H4 | 120.6° | 119.8° |
| C3 | C4 | O4 | H4 | 120.5° | 120.2° |
| C3 | C4 | C5 | C6 | 174.4° | 178.6° |
| C3 | C4 | C5 | O5 | 53.5° | 61.3° |
| C3 | C4 | C5 | H5 | 67.2° | 58.8° |
| C4 | C3 | O3 | H7 | 60.9° | 180.0° |
| C3 | C4 | O4 | H8 | 180.0° | 60.4° |
| O3 | C3 | C4 | C5 | 170.2° | 173.6° |
| O3 | C3 | C4 | O4 | 51.9° | 53.7° |
| O3 | C3 | C4 | H4 | 69.4° | 66.5° |
| H3 | C3 | C4 | C5 | 68.0° | 66.0° |
| H3 | C3 | C4 | O4 | 173.7° | 174.1° |
| H3 | C3 | C4 | H4 | 52.4° | 53.9° |
| H3 | C3 | O3 | H7 | 59.5° | 59.6° |
| C5 | C4 | O4 | H4 | 120.4° | 120.2° |
| C4 | C5 | C6 | O5 | 124.4° | 120.4° |
| C4 | C5 | C6 | H5 | 114.3° | 119.8° |
| C4 | C5 | O5 | H5 | 114.5° | 120.1° |
| C4 | C5 | C6 | O6 | 169.3° | 179.7° |
| C4 | C5 | C6 | H9 | 44.1° | 59.6° |
| C4 | C5 | C6 | H10 | 65.4° | 60.3° |
| C5 | C4 | O4 | H8 | 60.8° | 180.0° |
| O4 | C4 | C5 | C6 | 56.2° | 61.4° |
| O4 | C4 | C5 | O5 | 64.6° | 58.7° |
| O4 | C4 | C5 | H5 | 174.6° | 178.8° |
| H4 | C4 | C5 | C6 | 65.0° | 58.8° |
| H4 | C4 | C5 | O5 | 174.1° | 178.9° |
| H4 | C4 | C5 | H5 | 53.3° | 61.0° |
| H4 | C4 | O4 | H8 | 59.5° | 59.8° |
| C6 | C5 | O5 | H5 | 119.1° | 119.8° |
| C5 | C6 | O6 | H9 | 125.3° | 120.1° |
| C5 | C6 | O6 | H10 | 125.2° | 119.9° |
| C5 | C6 | H9 | H10 | 117.4° | 119.9° |
| C5 | C6 | O6 | H11 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 66.2° | 59.9° |
| O5 | C5 | C6 | H9 | 168.5° | 180.0° |
| O5 | C5 | C6 | H10 | 59.0° | 60.0° |
| H5 | C5 | C6 | O6 | 55.0° | 59.9° |
| H5 | C5 | C6 | H9 | 70.3° | 60.2° |
| H5 | C5 | C6 | H10 | 179.8° | 179.9° |
| O6 | C6 | H9 | H10 | 117.5° | 120.0° |
| H9 | C6 | O6 | H11 | 54.8° | 59.9° |
| H10 | C6 | O6 | H11 | 54.7° | 60.0° |
| N1 | C7 | O7 | C8 | 179.6° | 179.9° |
| N1 | C7 | C8 | C9 | 89.9° | 180.0° |
| N1 | C7 | C8 | H13 | 144.8° | 60.0° |
| N1 | C7 | C8 | H14 | 35.4° | 60.1° |
| H12 | N1 | C7 | O7 | 173.3° | 180.0° |
| H12 | N1 | C7 | C8 | 6.3° | 0.1° |
| O7 | C7 | C8 | C9 | 90.5° | 0.1° |
| O7 | C7 | C8 | H13 | 34.8° | 119.9° |
| O7 | C7 | C8 | H14 | 144.2° | 120.0° |
| C7 | C8 | C9 | H13 | 125.3° | 120.0° |
| C7 | C8 | C9 | H14 | 125.3° | 120.0° |
| C7 | C8 | H13 | H14 | 118.4° | 120.0° |
| C7 | C8 | C9 | C10 | 41.0° | 180.0° |
| C7 | C8 | C9 | H15 | 166.3° | 59.9° |
| C7 | C8 | C9 | H16 | 84.2° | 60.0° |
| C9 | C8 | H13 | H14 | 118.4° | 119.9° |
| C8 | C9 | C10 | H15 | 125.3° | 120.1° |
| C8 | C9 | C10 | H16 | 125.3° | 119.9° |
| C8 | C9 | H15 | H16 | 116.5° | 119.9° |
| C8 | C9 | C10 | C11 | 156.3° | 180.0° |
| C8 | C9 | C10 | H17 | 78.5° | 59.9° |
| C8 | C9 | C10 | H18 | 31.0° | 60.1° |
| H13 | C8 | C9 | C10 | 84.3° | 60.0° |
| H13 | C8 | C9 | H15 | 41.0° | 180.0° |
| H13 | C8 | C9 | H16 | 150.4° | 60.0° |
| H14 | C8 | C9 | C10 | 166.3° | 60.0° |
| H14 | C8 | C9 | H15 | 68.4° | 60.0° |
| H14 | C8 | C9 | H16 | 41.0° | 180.0° |
| C10 | C9 | H15 | H16 | 116.5° | 120.0° |
| C9 | C10 | C11 | H17 | 125.2° | 120.1° |
| C9 | C10 | C11 | H18 | 125.3° | 120.0° |
| C9 | C10 | H17 | H18 | 117.3° | 120.0° |
| C9 | C10 | C11 | C12 | 122.0° | 180.0° |
| C9 | C10 | C11 | H19 | 112.7° | 59.9° |
| C9 | C10 | C11 | H20 | 3.2° | 60.0° |
| H15 | C9 | C10 | C11 | 31.0° | 60.0° |
| H15 | C9 | C10 | H17 | 156.2° | 180.0° |
| H15 | C9 | C10 | H18 | 94.3° | 60.0° |
| H16 | C9 | C10 | C11 | 78.5° | 60.0° |
| H16 | C9 | C10 | H17 | 46.8° | 60.0° |
| H16 | C9 | C10 | H18 | 156.2° | 180.0° |
| C11 | C10 | H17 | H18 | 117.3° | 119.9° |
| C10 | C11 | C12 | H19 | 125.3° | 120.0° |
| C10 | C11 | C12 | H20 | 125.2° | 120.0° |
| C10 | C11 | H19 | H20 | 116.5° | 119.9° |
| C10 | C11 | C12 | N13 | 132.6° | 180.0° |
| C10 | C11 | C12 | H21 | 7.4° | 60.0° |
| C10 | C11 | C12 | H22 | 102.1° | 60.0° |
| H17 | C10 | C11 | C12 | 3.2° | 60.0° |
| H17 | C10 | C11 | H19 | 122.1° | NaN° |
| H17 | C10 | C11 | H20 | 128.4° | 60.1° |
| H18 | C10 | C11 | C12 | 112.7° | 60.0° |
| H18 | C10 | C11 | H19 | 12.6° | 60.1° |
| H18 | C10 | C11 | H20 | 122.1° | 180.0° |
| C12 | C11 | H19 | H20 | 116.5° | 120.0° |
| C11 | C12 | N13 | H21 | 125.3° | 120.0° |
| C11 | C12 | N13 | H22 | 125.3° | 120.1° |
| C11 | C12 | H21 | H22 | 118.3° | 120.0° |
| C11 | C12 | N13 | C14 | 77.5° | 180.0° |
| C11 | C12 | N13 | H23 | 102.5° | 0.0° |
| H19 | C11 | C12 | N13 | 102.1° | 60.0° |
| H19 | C11 | C12 | H21 | 132.7° | 180.0° |
| H19 | C11 | C12 | H22 | 23.2° | 60.1° |
| H20 | C11 | C12 | N13 | 7.4° | 60.0° |
| H20 | C11 | C12 | H21 | 117.8° | 60.1° |
| H20 | C11 | C12 | H22 | 132.7° | NaN° |
| N13 | C12 | H21 | H22 | 118.3° | 119.9° |
| C12 | N13 | C14 | H23 | 180.0° | 179.9° |
| C12 | N13 | C14 | O15 | 176.0° | 0.1° |
| C12 | N13 | C14 | O16 | 7.1° | 180.0° |
| H21 | C12 | N13 | C14 | 157.3° | 59.9° |
| H21 | C12 | N13 | H23 | 22.7° | 120.0° |
| H22 | C12 | N13 | C14 | 47.8° | 60.0° |
| H22 | C12 | N13 | H23 | 132.2° | 120.1° |
| N13 | C14 | O15 | O16 | 177.1° | 179.9° |
| N13 | C14 | O16 | C17 | 69.0° | 180.0° |
| H23 | N13 | C14 | O15 | 4.0° | 180.0° |
| H23 | N13 | C14 | O16 | 172.9° | 0.1° |
| O15 | C14 | O16 | C17 | 114.3° | 0.1° |
| C14 | O16 | C17 | H24 | 180.0° | 180.0° |
| C14 | O16 | C17 | H25 | 54.7° | 60.1° |
| C14 | O16 | C17 | H26 | 54.7° | 60.0° |
| O16 | C17 | H24 | H25 | 125.3° | 120.0° |
| O16 | C17 | H24 | H26 | 125.2° | 120.0° |
| O16 | C17 | H25 | H26 | 114.2° | 120.0° |
| H24 | C17 | H25 | H26 | 114.3° | 120.0° |
