66U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| N1 | C3 | sing | 1.47Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C6 | C1 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C8 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O8 | C8 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O8 | H10 | sing | 0.97Å | 0.95Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| O6 | H12 | sing | 0.97Å | 0.95Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| N1 | H15 | sing | 1.01Å | 1.00Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C5 | C4 | 109.9° | 109.4° |
| O5 | C5 | C6 | 112.3° | 109.5° |
| O5 | C5 | H6 | 107.1° | 109.5° |
| C5 | O5 | H13 | 109.5° | 114.0° |
| C5 | C4 | C3 | 116.1° | 109.5° |
| C4 | C5 | C6 | 115.1° | 109.4° |
| C5 | C4 | H4 | 107.2° | 109.5° |
| C4 | C5 | H6 | 105.7° | 109.5° |
| C5 | C4 | O4 | 109.7° | 109.5° |
| C4 | C3 | N1 | 107.2° | 109.5° |
| C4 | C3 | C2 | 115.0° | 109.5° |
| C4 | C3 | H3 | 108.0° | 109.5° |
| C3 | C4 | H4 | 107.7° | 109.5° |
| C3 | C4 | O4 | 107.3° | 109.5° |
| C5 | C6 | O6 | 107.7° | 109.4° |
| C5 | C6 | C1 | 108.3° | 109.5° |
| C6 | C5 | H6 | 106.1° | 109.5° |
| C5 | C6 | H7 | 109.0° | 109.5° |
| N1 | C3 | C2 | 110.5° | 109.5° |
| N1 | C3 | H3 | 108.2° | 109.5° |
| C3 | N1 | H14 | 109.5° | 111.0° |
| C3 | N1 | H15 | 109.4° | 111.0° |
| C3 | C2 | C1 | 112.8° | 109.5° |
| C3 | C2 | C8 | 111.5° | 109.5° |
| C3 | C2 | H2 | 106.4° | 109.5° |
| C2 | C3 | H3 | 107.7° | 109.5° |
| O6 | C6 | C1 | 112.9° | 109.5° |
| O6 | C6 | H7 | 109.8° | 109.5° |
| C6 | O6 | H12 | 109.5° | 114.0° |
| C6 | C1 | C2 | 109.1° | 109.5° |
| C6 | C1 | O1 | 111.2° | 109.5° |
| C6 | C1 | H1 | 109.4° | 109.5° |
| C1 | C6 | H7 | 109.0° | 109.5° |
| C1 | C2 | C8 | 112.6° | 109.5° |
| C2 | C1 | O1 | 107.7° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.4° |
| C1 | C2 | H2 | 106.4° | 109.4° |
| C2 | C8 | O8 | 111.5° | 109.5° |
| C8 | C2 | H2 | 106.6° | 109.5° |
| C2 | C8 | H8 | 109.0° | 109.5° |
| C2 | C8 | H9 | 109.0° | 109.5° |
| O1 | C1 | H1 | 110.5° | 109.5° |
| C1 | O1 | H11 | 109.5° | 114.0° |
| O8 | C8 | H8 | 109.0° | 109.5° |
| O8 | C8 | H9 | 109.0° | 109.4° |
| C8 | O8 | H10 | 109.5° | 114.0° |
| H4 | C4 | O4 | 108.6° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H14 | N1 | H15 | 109.5° | 111.0° |
| C4 | O4 | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C5 | C4 | C6 | 128.0° | 120.0° |
| O5 | C5 | C4 | H6 | 115.3° | 120.1° |
| O5 | C5 | C4 | C3 | 110.8° | 180.0° |
| O5 | C5 | C6 | H6 | 116.7° | 120.1° |
| O5 | C5 | C6 | O6 | 74.0° | 60.0° |
| O5 | C5 | C6 | C1 | 163.5° | 180.0° |
| O5 | C5 | C4 | H4 | 9.6° | 60.0° |
| O5 | C5 | C6 | H7 | 45.0° | 59.9° |
| O5 | C5 | C4 | O4 | 127.4° | 60.0° |
| C5 | C4 | C3 | H4 | 120.2° | 120.0° |
| C5 | C4 | C3 | O4 | 123.0° | 120.0° |
| C4 | C5 | C6 | H6 | 116.5° | 120.0° |
| C5 | C4 | C3 | N1 | 84.2° | 180.0° |
| C5 | C4 | C3 | C2 | 39.2° | 60.0° |
| C4 | C5 | C6 | O6 | 159.2° | 180.0° |
| C4 | C5 | C6 | C1 | 36.8° | 60.0° |
| C5 | C4 | C3 | H3 | 159.4° | 60.0° |
| C5 | C4 | H4 | O4 | 118.5° | 120.0° |
| C4 | C5 | C6 | H7 | 81.7° | 60.0° |
| C4 | C5 | O5 | H13 | 180.0° | 180.0° |
| C5 | C4 | O4 | H5 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 17.2° | 60.0° |
| C4 | C3 | N1 | C2 | 126.1° | 120.0° |
| C4 | C3 | N1 | H3 | 116.3° | 120.0° |
| C4 | C3 | C2 | H3 | 120.5° | 120.0° |
| C4 | C3 | C2 | C1 | 6.0° | 59.9° |
| C4 | C3 | C2 | C8 | 121.9° | 180.0° |
| C4 | C3 | C2 | H2 | 122.2° | 60.0° |
| C3 | C4 | H4 | O4 | 115.9° | 120.0° |
| C3 | C4 | C5 | H6 | 133.9° | 60.0° |
| C4 | C3 | N1 | H14 | 180.0° | 60.0° |
| C4 | C3 | N1 | H15 | 60.0° | 64.0° |
| C3 | C4 | O4 | H5 | 53.1° | 180.0° |
| C5 | C6 | O6 | C1 | 119.6° | 120.0° |
| C5 | C6 | O6 | H7 | 118.5° | 119.9° |
| C5 | C6 | C1 | H7 | 118.5° | 120.0° |
| C5 | C6 | C1 | C2 | 70.7° | 60.0° |
| C5 | C6 | C1 | O1 | 170.7° | 180.0° |
| C5 | C6 | C1 | H1 | 48.3° | 60.0° |
| C6 | C5 | C4 | H4 | 137.6° | 60.0° |
| C5 | C6 | O6 | H12 | 180.0° | 60.0° |
| C6 | C5 | O5 | H13 | 50.5° | 60.1° |
| C6 | C5 | C4 | O4 | 104.6° | 180.0° |
| N1 | C3 | C2 | H3 | 118.0° | 120.0° |
| N1 | C3 | C2 | C1 | 115.6° | 179.9° |
| N1 | C3 | C2 | C8 | 116.5° | 60.0° |
| N1 | C3 | C2 | H2 | 0.7° | 60.0° |
| N1 | C3 | C4 | H4 | 36.0° | 60.0° |
| C3 | N1 | H14 | H15 | 120.0° | 124.0° |
| N1 | C3 | C4 | O4 | 152.8° | 60.0° |
| C3 | C2 | C1 | C6 | 48.5° | 60.0° |
| C3 | C2 | C1 | C8 | 127.3° | 120.0° |
| C3 | C2 | C1 | H2 | 116.2° | 120.0° |
| C3 | C2 | C8 | H2 | 115.7° | 120.0° |
| C3 | C2 | C1 | O1 | 169.3° | 180.0° |
| C3 | C2 | C8 | O8 | 69.8° | 175.0° |
| C3 | C2 | C1 | H1 | 70.8° | 60.0° |
| C2 | C3 | C4 | H4 | 159.3° | 60.0° |
| C3 | C2 | C8 | H8 | 50.5° | 65.0° |
| C3 | C2 | C8 | H9 | 169.8° | 55.0° |
| C2 | C3 | N1 | H14 | 53.9° | 180.0° |
| C2 | C3 | N1 | H15 | 173.9° | 56.0° |
| C2 | C3 | C4 | O4 | 83.9° | 180.0° |
| O6 | C6 | C1 | H7 | 122.3° | 120.0° |
| O6 | C6 | C1 | C2 | 170.1° | 180.0° |
| O6 | C6 | C1 | O1 | 51.4° | 60.0° |
| O6 | C6 | C1 | H1 | 70.9° | 60.0° |
| O6 | C6 | C5 | H6 | 42.7° | 60.0° |
| C6 | C1 | C2 | O1 | 120.8° | 120.0° |
| C6 | C1 | C2 | H1 | 119.3° | 120.0° |
| C6 | C1 | C2 | C8 | 175.8° | 180.0° |
| C6 | C1 | O1 | H1 | 121.7° | 120.0° |
| C6 | C1 | C2 | H2 | 67.7° | 60.0° |
| C1 | C6 | C5 | H6 | 79.8° | 60.0° |
| C6 | C1 | O1 | H11 | 180.0° | 60.0° |
| C1 | C6 | O6 | H12 | 60.4° | 180.0° |
| C1 | C2 | C8 | H2 | 116.3° | 120.0° |
| C2 | C1 | O1 | H1 | 118.8° | 120.0° |
| C1 | C2 | C8 | O8 | 58.2° | 65.0° |
| C1 | C2 | C3 | H3 | 126.4° | 60.0° |
| C2 | C1 | C6 | H7 | 47.8° | 60.0° |
| C1 | C2 | C8 | H8 | 178.5° | 55.0° |
| C1 | C2 | C8 | H9 | 62.2° | 175.0° |
| C2 | C1 | O1 | H11 | 60.5° | 179.9° |
| C8 | C2 | C1 | O1 | 63.4° | 60.0° |
| C2 | C8 | O8 | H8 | 120.3° | 120.1° |
| C2 | C8 | O8 | H9 | 120.3° | 120.0° |
| C8 | C2 | C1 | H1 | 56.5° | 60.0° |
| C8 | C2 | C3 | H3 | 1.5° | 60.0° |
| C2 | C8 | H8 | H9 | 119.1° | 120.0° |
| C2 | C8 | O8 | H10 | 180.0° | 180.0° |
| O1 | C1 | C2 | H2 | 53.1° | 60.0° |
| O1 | C1 | C6 | H7 | 70.9° | 60.0° |
| O8 | C8 | C2 | H2 | 174.5° | 55.0° |
| O8 | C8 | H8 | H9 | 119.1° | 119.9° |
| H1 | C1 | C2 | H2 | 172.9° | 180.0° |
| H1 | C1 | C6 | H7 | 166.8° | 180.0° |
| H1 | C1 | O1 | H11 | 58.3° | 60.0° |
| H2 | C2 | C3 | H3 | 117.3° | 180.0° |
| H2 | C2 | C8 | H8 | 65.2° | 175.0° |
| H2 | C2 | C8 | H9 | 54.1° | 65.0° |
| H3 | C3 | C4 | H4 | 80.4° | 180.0° |
| H3 | C3 | N1 | H14 | 63.8° | 60.0° |
| H3 | C3 | N1 | H15 | 56.3° | 176.0° |
| H3 | C3 | C4 | O4 | 36.4° | 60.0° |
| H4 | C4 | C5 | H6 | 105.7° | 179.9° |
| H4 | C4 | O4 | H5 | 63.1° | 60.0° |
| H6 | C5 | C6 | H7 | 161.7° | 180.0° |
| H6 | C5 | O5 | H13 | 65.6° | 60.0° |
| H6 | C5 | C4 | O4 | 12.1° | 60.1° |
| H7 | C6 | O6 | H12 | 61.5° | 60.0° |
| H8 | C8 | O8 | H10 | 59.7° | 59.9° |
| H9 | C8 | O8 | H10 | 59.6° | 60.0° |
