SDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| C2 | C1 | sing | 1.54Å | 1.51Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | O3 | sing | 1.45Å | 1.42Å | |
| N3 | C8 | sing | 1.37Å | 1.35Å | |
| C4 | O3 | sing | 1.44Å | 1.42Å | |
| C4 | N | sing | 1.46Å | 1.47Å | |
| N4 | C8 | doub | 1.32Å | 1.35Å | |
| N4 | C9 | sing | 1.34Å | 1.35Å | |
| C8 | N2 | sing | 1.36Å | 1.35Å | |
| C9 | N | sing | 1.38Å | 1.34Å | |
| C9 | C6 | doub | 1.39Å | 1.48Å | |
| N | C5 | sing | 1.35Å | 1.34Å | |
| N2 | C7 | sing | 1.35Å | 1.35Å | |
| C5 | O5 | doub | 1.22Å | 1.28Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| C6 | C7 | sing | 1.40Å | 1.49Å | |
| C6 | N1 | sing | 1.40Å | 1.34Å | |
| C7 | O4 | doub | 1.22Å | 1.27Å | |
| N1 | C10 | sing | 1.46Å | 1.45Å | |
| C12 | C11 | doub | 1.31Å | 1.32Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 111.3° | 110.5° |
| O1 | C2 | C1 | 109.1° | 110.5° |
| O1 | C2 | H12 | 111.6° | 110.6° |
| C2 | O1 | H13 | 109.5° | 114.0° |
| C3 | C2 | C1 | 103.6° | 104.1° |
| C2 | C3 | O2 | 111.9° | 110.6° |
| C2 | C3 | C4 | 99.7° | 104.1° |
| C2 | C3 | H10 | 109.3° | 110.6° |
| C3 | C2 | H12 | 110.5° | 110.5° |
| C2 | C1 | C | 111.9° | 110.4° |
| C2 | C1 | O3 | 106.3° | 104.8° |
| C1 | C2 | H12 | 110.4° | 110.5° |
| C2 | C1 | H14 | 109.0° | 110.3° |
| O2 | C3 | C4 | 115.9° | 110.5° |
| O2 | C3 | H10 | 110.3° | 110.5° |
| C3 | O2 | H11 | 109.5° | 114.0° |
| O | C | C1 | 111.0° | 109.5° |
| O | C | H15 | 109.1° | 109.5° |
| O | C | H16 | 109.1° | 109.4° |
| C | O | H17 | 109.5° | 114.0° |
| C | C1 | O3 | 110.5° | 110.4° |
| C | C1 | H14 | 108.9° | 110.5° |
| C1 | C | H15 | 109.1° | 109.5° |
| C1 | C | H16 | 109.1° | 109.5° |
| C3 | C4 | O3 | 106.9° | 104.8° |
| C3 | C4 | N | 118.3° | 110.4° |
| C3 | C4 | H9 | 108.6° | 110.5° |
| C4 | C3 | H10 | 109.2° | 110.5° |
| C1 | O3 | C4 | 109.0° | 105.3° |
| O3 | C1 | H14 | 110.3° | 110.4° |
| N3 | C8 | N4 | 117.2° | 119.1° |
| N3 | C8 | N2 | 120.3° | 119.1° |
| C8 | N3 | H7 | 120.0° | 120.1° |
| C8 | N3 | H8 | 120.0° | 120.0° |
| O3 | C4 | N | 103.6° | 110.4° |
| O3 | C4 | H9 | 109.9° | 110.4° |
| C4 | N | C9 | 128.9° | 125.6° |
| C4 | N | C5 | 125.8° | 125.6° |
| N | C4 | H9 | 109.2° | 110.3° |
| C8 | N4 | C9 | 121.3° | 121.0° |
| N4 | C8 | N2 | 122.5° | 121.8° |
| N4 | C9 | N | 136.3° | 133.5° |
| N4 | C9 | C6 | 117.9° | 119.6° |
| C8 | N2 | C7 | 124.1° | 120.1° |
| C8 | N2 | H6 | 118.0° | 119.9° |
| N | C9 | C6 | 105.7° | 106.9° |
| C9 | N | C5 | 105.2° | 108.8° |
| C9 | C6 | C7 | 119.1° | 119.0° |
| C9 | C6 | N1 | 109.1° | 107.0° |
| N | C5 | O5 | 122.5° | 125.2° |
| N | C5 | N1 | 116.7° | 109.5° |
| N2 | C7 | C6 | 115.2° | 118.5° |
| N2 | C7 | O4 | 121.5° | 120.7° |
| C7 | N2 | H6 | 118.0° | 120.0° |
| O5 | C5 | N1 | 120.8° | 125.3° |
| C5 | N1 | C6 | 103.2° | 107.9° |
| C5 | N1 | C10 | 127.1° | 126.1° |
| C7 | C6 | N1 | 131.9° | 134.0° |
| C6 | C7 | O4 | 123.3° | 120.7° |
| C6 | N1 | C10 | 129.7° | 126.1° |
| N1 | C10 | C11 | 112.4° | 109.5° |
| N1 | C10 | H1 | 108.7° | 109.5° |
| N1 | C10 | H2 | 108.7° | 109.5° |
| C12 | C11 | C10 | 123.2° | 120.0° |
| C12 | C11 | H3 | 118.4° | 120.0° |
| C11 | C12 | H4 | 120.0° | 120.0° |
| C11 | C12 | H5 | 120.0° | 120.0° |
| C11 | C10 | H1 | 108.7° | 109.4° |
| C11 | C10 | H2 | 108.8° | 109.5° |
| C10 | C11 | H3 | 118.4° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H4 | C12 | H5 | 120.0° | 119.9° |
| H7 | N3 | H8 | 120.0° | 119.9° |
| H15 | C | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C1 | 117.1° | 118.7° |
| O1 | C2 | C3 | H12 | 124.6° | 122.7° |
| O1 | C2 | C1 | H12 | 123.1° | 122.8° |
| O1 | C2 | C3 | O2 | 42.4° | 0.0° |
| O1 | C2 | C1 | C | 147.3° | 98.6° |
| O1 | C2 | C3 | C4 | 80.8° | 118.6° |
| O1 | C2 | C1 | O3 | 92.0° | 142.6° |
| O1 | C2 | C3 | H10 | 164.8° | 122.7° |
| O1 | C2 | C1 | H14 | 26.8° | 23.8° |
| C3 | C2 | C1 | H12 | 118.3° | 118.6° |
| C2 | C3 | O2 | C4 | 113.4° | 114.7° |
| C2 | C3 | O2 | H10 | 121.9° | 122.7° |
| C3 | C2 | C1 | C | 94.1° | 142.8° |
| C2 | C3 | C4 | H10 | 114.4° | 118.7° |
| C3 | C2 | C1 | O3 | 26.6° | 24.0° |
| C2 | C3 | C4 | O3 | 35.0° | 24.0° |
| C2 | C3 | C4 | N | 151.3° | 142.9° |
| C2 | C3 | C4 | H9 | 83.6° | 94.9° |
| C2 | C3 | O2 | H11 | 180.0° | 65.3° |
| C3 | C2 | O1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | H14 | 145.4° | 94.9° |
| C1 | C2 | C3 | O2 | 159.5° | 118.7° |
| C2 | C1 | C | O | 57.7° | 175.0° |
| C2 | C1 | C | O3 | 118.2° | 115.4° |
| C2 | C1 | C | H14 | 120.5° | 122.3° |
| C1 | C2 | C3 | C4 | 36.4° | 0.0° |
| C2 | C1 | O3 | H14 | 118.0° | 118.8° |
| C2 | C1 | O3 | C4 | 4.4° | 40.5° |
| C1 | C2 | C3 | H10 | 78.0° | 118.7° |
| C1 | C2 | O1 | H13 | 66.3° | 65.4° |
| C2 | C1 | C | H15 | 62.5° | 55.0° |
| C2 | C1 | C | H16 | 177.9° | 65.0° |
| O2 | C3 | C4 | H10 | 125.4° | 122.6° |
| O2 | C3 | C4 | O3 | 155.2° | 142.8° |
| O2 | C3 | C4 | N | 88.5° | 98.4° |
| O2 | C3 | C4 | H9 | 36.6° | 23.9° |
| O2 | C3 | C2 | H12 | 82.3° | 122.7° |
| O | C | C1 | H15 | 120.2° | 120.0° |
| O | C | C1 | H16 | 120.3° | 120.0° |
| O | C | C1 | O3 | 60.5° | 69.6° |
| O | C | C1 | H14 | 178.2° | 52.7° |
| O | C | H15 | H16 | 119.3° | 119.9° |
| C | C1 | O3 | H14 | 120.4° | 122.4° |
| C | C1 | O3 | C4 | 117.2° | 159.3° |
| C | C1 | C2 | H12 | 24.3° | 24.2° |
| C1 | C | H15 | H16 | 119.3° | 120.0° |
| C1 | C | O | H17 | 180.0° | 180.0° |
| C3 | C4 | O3 | C1 | 19.7° | 40.5° |
| C3 | C4 | O3 | N | 125.8° | 118.9° |
| C3 | C4 | O3 | H9 | 117.7° | 119.0° |
| C3 | C4 | N | H9 | 124.9° | 122.4° |
| C3 | C4 | N | C9 | 46.1° | 118.2° |
| C3 | C4 | N | C5 | 137.3° | 62.3° |
| C4 | C3 | O2 | H11 | 66.6° | 180.0° |
| C4 | C3 | C2 | H12 | 154.6° | 118.6° |
| C1 | O3 | C4 | N | 145.5° | 159.4° |
| C1 | O3 | C4 | H9 | 98.0° | 78.4° |
| O3 | C1 | C2 | H12 | 144.9° | 94.6° |
| O3 | C1 | C | H15 | 179.3° | 170.3° |
| O3 | C1 | C | H16 | 59.7° | 50.4° |
| N3 | C8 | N4 | N2 | 179.5° | 180.0° |
| N3 | C8 | N4 | C9 | 179.8° | 180.0° |
| N3 | C8 | N2 | C7 | 179.3° | 179.2° |
| C8 | N3 | H7 | H8 | 180.0° | 180.0° |
| N3 | C8 | N2 | H6 | 0.8° | 0.1° |
| O3 | C4 | N | H9 | 117.1° | 122.2° |
| O3 | C4 | N | C9 | 71.9° | 126.4° |
| O3 | C4 | N | C5 | 104.6° | 53.1° |
| O3 | C4 | C3 | H10 | 79.5° | 94.7° |
| C4 | O3 | C1 | H14 | 122.4° | 78.3° |
| C4 | N | C9 | N4 | 3.4° | 0.4° |
| C4 | N | C9 | C5 | 177.1° | 179.6° |
| C4 | N | C9 | C6 | 178.2° | 180.0° |
| C4 | N | C5 | O5 | 2.6° | 0.3° |
| C4 | N | C5 | N1 | 178.4° | 180.0° |
| N | C4 | C3 | H10 | 36.9° | 24.2° |
| C8 | N4 | C9 | N | 178.2° | 180.0° |
| C8 | N4 | C9 | C6 | 0.1° | 0.4° |
| N4 | C8 | N2 | C7 | 1.3° | 0.9° |
| N4 | C8 | N3 | H7 | 0.0° | 0.0° |
| N4 | C8 | N3 | H8 | 180.0° | 179.9° |
| N4 | C8 | N2 | H6 | 178.7° | 180.0° |
| C9 | N4 | C8 | N2 | 0.7° | 0.1° |
| N4 | C9 | N | C6 | 178.4° | 179.6° |
| N4 | C9 | N | C5 | 179.5° | 180.0° |
| N4 | C9 | C6 | C7 | 0.0° | 0.1° |
| N4 | C9 | C6 | N1 | 179.6° | 179.9° |
| C8 | N2 | C7 | H6 | 180.0° | 179.1° |
| C8 | N2 | C7 | C6 | 1.1° | 1.1° |
| C8 | N2 | C7 | O4 | 179.0° | 179.6° |
| N2 | C8 | N3 | H7 | 179.5° | 180.0° |
| N2 | C8 | N3 | H8 | 0.5° | 0.0° |
| C9 | N | C5 | O5 | 179.8° | 179.9° |
| C9 | N | C5 | N1 | 1.2° | 0.4° |
| N | C9 | C6 | C7 | 178.7° | 179.7° |
| N | C9 | C6 | N1 | 0.8° | 0.3° |
| C9 | N | C4 | H9 | 171.0° | 4.2° |
| C6 | C9 | N | C5 | 1.1° | 0.4° |
| C9 | C6 | C7 | N2 | 0.5° | 0.7° |
| C9 | C6 | N1 | C5 | 0.1° | 0.0° |
| C9 | C6 | C7 | N1 | 179.4° | 180.0° |
| C9 | C6 | C7 | O4 | 179.6° | 179.9° |
| C9 | C6 | N1 | C10 | 179.9° | 180.0° |
| N | C5 | O5 | N1 | 179.0° | 179.6° |
| N | C5 | N1 | C6 | 0.6° | 0.3° |
| N | C5 | N1 | C10 | 179.4° | 179.7° |
| C5 | N | C4 | H9 | 12.5° | 175.3° |
| N2 | C7 | C6 | O4 | 179.9° | 179.3° |
| N2 | C7 | C6 | N1 | 179.9° | 179.3° |
| O5 | C5 | N1 | C6 | 179.7° | 179.9° |
| O5 | C5 | N1 | C10 | 0.3° | 0.1° |
| C5 | N1 | C6 | C7 | 179.3° | 180.0° |
| C5 | N1 | C6 | C10 | 180.0° | 180.0° |
| C5 | N1 | C10 | C11 | 92.7° | 90.0° |
| C5 | N1 | C10 | H1 | 27.7° | 150.1° |
| C5 | N1 | C10 | H2 | 146.8° | 30.0° |
| C7 | C6 | N1 | C10 | 0.7° | 0.0° |
| C6 | C7 | N2 | H6 | 178.8° | 179.7° |
| N1 | C6 | C7 | O4 | 0.2° | 0.0° |
| C6 | N1 | C10 | C11 | 87.3° | 90.0° |
| C6 | N1 | C10 | H1 | 152.3° | 29.9° |
| C6 | N1 | C10 | H2 | 33.2° | 150.0° |
| O4 | C7 | N2 | H6 | 1.0° | 0.5° |
| N1 | C10 | C11 | C12 | 4.0° | 125.0° |
| N1 | C10 | C11 | H1 | 120.4° | 120.0° |
| N1 | C10 | C11 | H2 | 120.4° | 120.0° |
| N1 | C10 | H1 | H2 | 118.6° | 120.0° |
| N1 | C10 | C11 | H3 | 176.0° | 55.0° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 116.4° | 5.0° |
| C12 | C11 | C10 | H2 | 124.4° | 115.0° |
| C11 | C12 | H4 | H5 | 179.9° | 179.9° |
| C11 | C10 | H1 | H2 | 118.7° | 120.0° |
| C10 | C11 | C12 | H4 | 180.0° | 0.0° |
| C10 | C11 | C12 | H5 | 0.0° | 180.0° |
| H1 | C10 | C11 | H3 | 63.6° | 174.9° |
| H2 | C10 | C11 | H3 | 55.6° | 65.0° |
| H3 | C11 | C12 | H4 | 0.0° | 179.9° |
| H3 | C11 | C12 | H5 | 180.0° | 0.0° |
| H9 | C4 | C3 | H10 | 162.0° | 146.4° |
| H10 | C3 | O2 | H11 | 58.2° | 57.4° |
| H10 | C3 | C2 | H12 | 40.2° | 0.0° |
| H12 | C2 | O1 | H13 | 56.0° | 57.3° |
| H12 | C2 | C1 | H14 | 96.2° | 146.6° |
| H14 | C1 | C | H15 | 58.0° | 67.3° |
| H14 | C1 | C | H16 | 61.5° | 172.7° |
| H15 | C | O | H17 | 59.8° | 59.9° |
| H16 | C | O | H17 | 59.7° | 60.0° |
