48O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C6 | sing | 1.43Å | 1.45Å | |
| O5 | C7 | sing | 1.43Å | 1.44Å | |
| C8 | C7 | sing | 1.55Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | O3 | sing | 1.44Å | 1.43Å | |
| C6 | C7 | sing | 1.55Å | 1.48Å | |
| C6 | C5 | sing | 1.54Å | 1.53Å | |
| C9 | N4 | sing | 1.47Å | 1.46Å | |
| O6 | C10 | doub | 1.21Å | 1.23Å | |
| O3 | C5 | sing | 1.44Å | 1.44Å | |
| C5 | N3 | sing | 1.46Å | 1.49Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| N4 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | sing | 1.51Å | 1.57Å | |
| N3 | C1 | sing | 1.35Å | 1.34Å | |
| N3 | C4 | sing | 1.37Å | 1.41Å | |
| C1 | N2 | sing | 1.35Å | 1.39Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | doub | 1.35Å | 1.40Å | |
| N2 | C2 | sing | 1.35Å | 1.39Å | |
| N1 | N5 | doub | 1.12Å | 1.06Å | |
| C3 | C2 | sing | 1.42Å | 1.39Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | N1 | sing | 1.47Å | 1.35Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N5 | NAX | doub | 1.12Å | 1.11Å | |
| NAX | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C6 | C7 | 110.5° | 110.5° |
| O4 | C6 | C5 | 110.4° | 110.5° |
| O4 | C6 | H5 | 112.1° | 110.5° |
| C6 | O4 | H6 | 109.5° | 114.0° |
| O5 | C7 | C8 | 110.9° | 110.6° |
| O5 | C7 | C6 | 111.3° | 110.5° |
| O5 | C7 | H7 | 111.9° | 110.5° |
| C7 | O5 | H8 | 109.5° | 113.9° |
| C7 | C8 | C9 | 114.5° | 110.4° |
| C7 | C8 | O3 | 103.8° | 104.8° |
| C8 | C7 | C6 | 100.5° | 104.0° |
| C8 | C7 | H7 | 110.6° | 110.6° |
| C7 | C8 | H9 | 108.9° | 110.4° |
| C9 | C8 | O3 | 110.6° | 110.4° |
| C8 | C9 | N4 | 110.3° | 109.5° |
| C9 | C8 | H9 | 108.8° | 110.3° |
| C8 | C9 | H10 | 109.2° | 109.5° |
| C8 | C9 | H11 | 109.3° | 109.5° |
| C8 | O3 | C5 | 106.9° | 105.3° |
| O3 | C8 | H9 | 110.2° | 110.4° |
| C7 | C6 | C5 | 100.8° | 104.1° |
| C7 | C6 | H5 | 111.6° | 110.5° |
| C6 | C7 | H7 | 111.2° | 110.5° |
| C6 | C5 | O3 | 107.0° | 104.9° |
| C6 | C5 | N3 | 112.1° | 110.4° |
| C6 | C5 | H4 | 108.5° | 110.3° |
| C5 | C6 | H5 | 110.9° | 110.5° |
| C9 | N4 | C10 | 123.7° | 120.0° |
| N4 | C9 | H10 | 109.3° | 109.4° |
| N4 | C9 | H11 | 109.3° | 109.5° |
| C9 | N4 | H12 | 118.2° | 119.9° |
| O6 | C10 | N4 | 121.3° | 120.0° |
| O6 | C10 | C11 | 119.8° | 120.0° |
| O3 | C5 | N3 | 110.3° | 110.4° |
| O3 | C5 | H4 | 109.7° | 110.4° |
| C5 | N3 | C1 | 118.2° | 119.7° |
| C5 | N3 | C4 | 122.4° | 119.7° |
| N3 | C5 | H4 | 109.1° | 110.3° |
| O1 | C1 | N3 | 120.2° | 119.5° |
| O1 | C1 | N2 | 119.5° | 119.5° |
| N4 | C10 | C11 | 118.8° | 120.0° |
| C10 | N4 | H12 | 118.1° | 120.0° |
| C10 | C11 | C12 | 119.8° | 109.5° |
| C10 | C11 | N1 | 126.4° | 109.5° |
| C10 | C11 | H14 | 90.7° | 109.5° |
| C1 | N3 | C4 | 119.3° | 120.6° |
| N3 | C1 | N2 | 120.4° | 120.9° |
| N3 | C4 | C3 | 121.1° | 119.7° |
| N3 | C4 | H3 | 119.4° | 120.2° |
| C1 | N2 | C2 | 121.4° | 120.3° |
| C1 | N2 | H1 | 119.3° | 119.9° |
| C12 | C11 | N1 | 113.8° | 109.5° |
| C12 | C11 | H14 | 90.8° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H17 | 109.5° | 109.5° |
| C4 | C3 | C2 | 118.8° | 119.1° |
| C4 | C3 | H2 | 120.6° | 120.5° |
| C3 | C4 | H3 | 119.5° | 120.1° |
| N2 | C2 | C3 | 118.9° | 119.3° |
| N2 | C2 | O2 | 118.7° | 120.3° |
| C2 | N2 | H1 | 119.3° | 119.8° |
| N5 | N1 | C11 | 123.9° | 120.0° |
| N1 | N5 | NAX | 179.7° | 180.0° |
| C3 | C2 | O2 | 122.4° | 120.3° |
| C2 | C3 | H2 | 120.6° | 120.4° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| N1 | C11 | H14 | 90.9° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.4° | 109.5° |
| N5 | NAX | H13 | 112.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C6 | C7 | O5 | 42.1° | 0.0° |
| O4 | C6 | C7 | C8 | 75.4° | 118.7° |
| O4 | C6 | C7 | C5 | 116.8° | 118.7° |
| O4 | C6 | C7 | H5 | 125.5° | 122.7° |
| O4 | C6 | C5 | H5 | 124.9° | 122.6° |
| O4 | C6 | C5 | O3 | 91.4° | 142.6° |
| O4 | C6 | C5 | N3 | 147.5° | 98.5° |
| O4 | C6 | C5 | H4 | 27.0° | 23.8° |
| O4 | C6 | C7 | H7 | 167.6° | 122.7° |
| O5 | C7 | C8 | C6 | 117.8° | 118.6° |
| O5 | C7 | C8 | H7 | 124.8° | 122.8° |
| O5 | C7 | C8 | C9 | 76.6° | 98.5° |
| O5 | C7 | C8 | O3 | 162.8° | 142.6° |
| O5 | C7 | C6 | H7 | 125.5° | 122.7° |
| O5 | C7 | C6 | C5 | 158.8° | 118.7° |
| O5 | C7 | C6 | H5 | 83.4° | 122.6° |
| O5 | C7 | C8 | H9 | 45.5° | 23.7° |
| C7 | C8 | C9 | O3 | 116.8° | 115.4° |
| C7 | C8 | C9 | H9 | 122.1° | 122.2° |
| C7 | C8 | O3 | H9 | 116.5° | 118.9° |
| C8 | C7 | C6 | H7 | 117.1° | 118.6° |
| C8 | C7 | C6 | C5 | 41.4° | 0.1° |
| C7 | C8 | C9 | N4 | 52.8° | 175.0° |
| C7 | C8 | O3 | C5 | 29.2° | 40.4° |
| C8 | C7 | C6 | H5 | 159.1° | 118.7° |
| C8 | C7 | O5 | H8 | 180.0° | 176.1° |
| C7 | C8 | C9 | H10 | 172.9° | 55.0° |
| C7 | C8 | C9 | H11 | 67.4° | 65.0° |
| C9 | C8 | O3 | H9 | 120.3° | 122.3° |
| C9 | C8 | C7 | C6 | 165.7° | 142.8° |
| C8 | C9 | N4 | H10 | 120.1° | 120.0° |
| C8 | C9 | N4 | H11 | 120.1° | 120.1° |
| C9 | C8 | O3 | C5 | 152.4° | 159.3° |
| C8 | C9 | N4 | C10 | 94.5° | 180.0° |
| C9 | C8 | C7 | H7 | 48.2° | 24.2° |
| C8 | C9 | H10 | H11 | 119.6° | 120.0° |
| C8 | C9 | N4 | H12 | 85.5° | 0.1° |
| O3 | C8 | C7 | C6 | 45.1° | 24.0° |
| C8 | O3 | C5 | C6 | 2.6° | 40.4° |
| O3 | C8 | C9 | N4 | 64.0° | 69.6° |
| C8 | O3 | C5 | N3 | 124.8° | 159.4° |
| C8 | O3 | C5 | H4 | 114.9° | 78.4° |
| O3 | C8 | C7 | H7 | 72.4° | 94.6° |
| O3 | C8 | C9 | H10 | 56.2° | 170.4° |
| O3 | C8 | C9 | H11 | 175.9° | 50.4° |
| C7 | C6 | C5 | H5 | 118.3° | 118.7° |
| C7 | C6 | C5 | O3 | 25.4° | 23.9° |
| C7 | C6 | C5 | N3 | 95.7° | 142.8° |
| C7 | C6 | C5 | H4 | 143.8° | 95.0° |
| C7 | C6 | O4 | H6 | 180.0° | 61.3° |
| C6 | C7 | O5 | H8 | 69.1° | 61.5° |
| C6 | C7 | C8 | H9 | 72.3° | 95.0° |
| C6 | C5 | O3 | N3 | 122.2° | 118.9° |
| C6 | C5 | O3 | H4 | 117.6° | 118.8° |
| C6 | C5 | N3 | H4 | 120.2° | 122.3° |
| C6 | C5 | N3 | C1 | 72.8° | 116.5° |
| C6 | C5 | N3 | C4 | 107.7° | 63.2° |
| C5 | C6 | O4 | H6 | 69.3° | 176.1° |
| C5 | C6 | C7 | H7 | 75.7° | 118.6° |
| C9 | N4 | C10 | O6 | 1.3° | 0.0° |
| C9 | N4 | C10 | H12 | 180.0° | 179.9° |
| C9 | N4 | C10 | C11 | 178.5° | 180.0° |
| N4 | C9 | C8 | H9 | 174.9° | 52.7° |
| N4 | C9 | H10 | H11 | 119.6° | 119.9° |
| O6 | C10 | N4 | C11 | 177.2° | 179.9° |
| O6 | C10 | C11 | C12 | 3.8° | 119.9° |
| O6 | C10 | N4 | H12 | 178.7° | 179.9° |
| O6 | C10 | C11 | N1 | 179.2° | 0.1° |
| O6 | C10 | C11 | H14 | 87.5° | 120.0° |
| O3 | C5 | N3 | H4 | 120.6° | 122.2° |
| O3 | C5 | N3 | C1 | 168.0° | 128.0° |
| O3 | C5 | N3 | C4 | 11.4° | 52.3° |
| O3 | C5 | C6 | H5 | 143.7° | 94.8° |
| C5 | O3 | C8 | H9 | 87.3° | 78.5° |
| C5 | N3 | C1 | O1 | 0.5° | 0.0° |
| C5 | N3 | C1 | C4 | 179.5° | 179.7° |
| C5 | N3 | C1 | N2 | 179.7° | 179.8° |
| C5 | N3 | C4 | C3 | 179.6° | 179.8° |
| C5 | N3 | C4 | H3 | 0.4° | 0.0° |
| N3 | C5 | C6 | H5 | 22.6° | 24.1° |
| O1 | C1 | N3 | N2 | 179.9° | 179.7° |
| O1 | C1 | N3 | C4 | 180.0° | 179.8° |
| O1 | C1 | N2 | C2 | 180.0° | 180.0° |
| O1 | C1 | N2 | H1 | 0.0° | 0.0° |
| N4 | C10 | C11 | C12 | 179.0° | 60.0° |
| C10 | N4 | C9 | H10 | 145.4° | 60.0° |
| C10 | N4 | C9 | H11 | 25.7° | 59.9° |
| N4 | C10 | C11 | N1 | 1.9° | 180.0° |
| N4 | C10 | C11 | H14 | 89.7° | 60.0° |
| C10 | C11 | C12 | N1 | 177.4° | 120.0° |
| C10 | C11 | C12 | H14 | 91.3° | 120.0° |
| C10 | C11 | N1 | N5 | 2.1° | 175.0° |
| C11 | C10 | N4 | H12 | 1.5° | 0.0° |
| C10 | C11 | N1 | H14 | 91.5° | 120.0° |
| C10 | C11 | C12 | H15 | 180.0° | 60.0° |
| C10 | C11 | C12 | H16 | 60.0° | 180.0° |
| C10 | C11 | C12 | H17 | 60.0° | 60.0° |
| C1 | N3 | C4 | C3 | 0.2° | 0.5° |
| N3 | C1 | N2 | C2 | 0.2° | 0.3° |
| N3 | C1 | N2 | H1 | 179.9° | 179.7° |
| C1 | N3 | C4 | H3 | 179.8° | 179.7° |
| C1 | N3 | C5 | H4 | 47.4° | 5.7° |
| C4 | N3 | C1 | N2 | 0.2° | 0.5° |
| N3 | C4 | C3 | H3 | 180.0° | 179.8° |
| N3 | C4 | C3 | C2 | 0.2° | 0.2° |
| N3 | C4 | C3 | H2 | 179.9° | 179.8° |
| C4 | N3 | C5 | H4 | 132.1° | 174.6° |
| C1 | N2 | C2 | H1 | 180.0° | 180.0° |
| C1 | N2 | C2 | C3 | 0.1° | 0.0° |
| C1 | N2 | C2 | O2 | 179.9° | 180.0° |
| C12 | C11 | N1 | N5 | 179.3° | 65.0° |
| C12 | C11 | N1 | H14 | 91.3° | 120.0° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H17 | 120.0° | 120.0° |
| C11 | C12 | H16 | H17 | 120.0° | 120.0° |
| C4 | C3 | C2 | N2 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | O2 | 179.9° | 180.0° |
| N2 | C2 | C3 | O2 | 179.7° | 180.0° |
| N2 | C2 | C3 | H2 | 179.9° | 180.0° |
| N5 | N1 | C11 | H14 | 89.4° | 55.0° |
| N1 | N5 | NAX | H13 | 0.0° | 9.9° |
| C3 | C2 | N2 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| O2 | C2 | N2 | H1 | 0.1° | 0.0° |
| O2 | C2 | C3 | H2 | 0.1° | 0.1° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H4 | C5 | C6 | H5 | 98.0° | 146.4° |
| H5 | C6 | O4 | H6 | 54.8° | 61.3° |
| H5 | C6 | C7 | H7 | 42.1° | 0.0° |
| H7 | C7 | O5 | H8 | 56.0° | 61.1° |
| H7 | C7 | C8 | H9 | 170.2° | 146.4° |
| H9 | C8 | C9 | H10 | 65.0° | 67.3° |
| H9 | C8 | C9 | H11 | 54.7° | 172.8° |
| H10 | C9 | N4 | H12 | 34.6° | 120.1° |
| H11 | C9 | N4 | H12 | 154.3° | 120.0° |
| N1 | C11 | C12 | H15 | 2.6° | 180.0° |
| N1 | C11 | C12 | H16 | 117.4° | 60.0° |
| N1 | C11 | C12 | H17 | 122.6° | 60.0° |
| C11 | N1 | N5 | NAX | 3.7° | 80.1° |
| H14 | C11 | C12 | H15 | 88.7° | 60.0° |
| H14 | C11 | C12 | H16 | 151.2° | 60.0° |
| H14 | C11 | C12 | H17 | 31.3° | 180.0° |
| H15 | C12 | H16 | H17 | 120.0° | 120.0° |
