9YM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.36Å | 1.23Å | |
| C2A | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | doub | 1.39Å | 1.48Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.49Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| ND3 | CD3 | sing | 1.47Å | 1.43Å | |
| CD2 | CD3 | sing | 1.53Å | 1.50Å | |
| CD2 | CD1 | sing | 1.53Å | 1.51Å | |
| CD3 | CD4 | sing | 1.53Å | 1.52Å | |
| CD1 | ND1 | sing | 1.47Å | 1.46Å | |
| CD1 | CD6 | sing | 1.53Å | 1.53Å | |
| ND1 | C4A | sing | 1.47Å | 1.23Å | |
| C4A | C4 | sing | 1.51Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.31Å | Aromatic |
| OD6 | CD6 | sing | 1.43Å | 1.40Å | |
| CD6 | CD5 | sing | 1.53Å | 1.51Å | |
| CD5 | CD4 | sing | 1.53Å | 1.52Å | |
| CD5 | OD5 | sing | 1.43Å | 1.37Å | |
| CD4 | OD4 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.53Å | |
| O1P | P | doub | 1.48Å | 1.43Å | |
| O4P | C5A | sing | 1.43Å | 1.40Å | |
| O4P | P | sing | 1.61Å | 1.54Å | |
| P | O3P | sing | 1.61Å | 1.41Å | |
| P | O2P | sing | 1.61Å | 1.41Å | |
| O2P | H1 | sing | 0.97Å | 0.95Å | |
| O3P | H2 | sing | 0.97Å | 0.95Å | |
| C5A | H3 | sing | 1.09Å | 1.10Å | |
| C5A | H4 | sing | 1.09Å | 1.10Å | |
| C4A | H5 | sing | 1.09Å | 1.10Å | |
| C4A | H6 | sing | 1.09Å | 1.10Å | |
| C2A | H8 | sing | 1.09Å | 1.10Å | |
| C2A | H9 | sing | 1.09Å | 1.10Å | |
| C2A | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| OD4 | H12 | sing | 0.97Å | 0.95Å | |
| CD4 | H13 | sing | 1.09Å | 1.10Å | |
| CD5 | H14 | sing | 1.09Å | 1.10Å | |
| OD5 | H15 | sing | 0.97Å | 0.95Å | |
| CD6 | H16 | sing | 1.09Å | 1.10Å | |
| OD6 | H17 | sing | 0.97Å | 0.95Å | |
| CD3 | H18 | sing | 1.09Å | 1.10Å | |
| ND3 | H19 | sing | 1.01Å | 1.00Å | |
| ND3 | H20 | sing | 1.01Å | 1.00Å | |
| CD2 | H22 | sing | 1.09Å | 1.10Å | |
| CD2 | H23 | sing | 1.09Å | 1.10Å | |
| CD1 | H24 | sing | 1.09Å | 1.10Å | |
| ND1 | H25 | sing | 1.01Å | 1.00Å | |
| O3 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 125.3° | 120.4° |
| O3 | C3 | C4 | 121.9° | 120.5° |
| C3 | O3 | H27 | 109.5° | 114.0° |
| C2A | C2 | C3 | 119.6° | 119.7° |
| C2A | C2 | N1 | 120.4° | 119.6° |
| C2 | C2A | H8 | 109.5° | 109.5° |
| C2 | C2A | H9 | 109.4° | 109.5° |
| C2 | C2A | H10 | 109.5° | 109.4° |
| C2 | C3 | C4 | 112.8° | 119.1° |
| C3 | C2 | N1 | 119.9° | 120.6° |
| C3 | C4 | C4A | 114.7° | 120.8° |
| C3 | C4 | C5 | 122.1° | 118.4° |
| C2 | N1 | C6 | 124.9° | 121.8° |
| ND3 | CD3 | CD2 | 106.6° | 109.4° |
| ND3 | CD3 | CD4 | 112.0° | 109.5° |
| ND3 | CD3 | H18 | 109.1° | 109.5° |
| CD3 | ND3 | H19 | 109.5° | 110.9° |
| CD3 | ND3 | H20 | 109.4° | 111.0° |
| CD3 | CD2 | CD1 | 113.8° | 109.4° |
| CD2 | CD3 | CD4 | 113.1° | 109.4° |
| CD2 | CD3 | H18 | 108.1° | 109.5° |
| CD3 | CD2 | H22 | 108.4° | 109.4° |
| CD3 | CD2 | H23 | 108.4° | 109.5° |
| CD2 | CD1 | ND1 | 110.8° | 109.4° |
| CD2 | CD1 | CD6 | 114.9° | 109.5° |
| CD1 | CD2 | H22 | 108.4° | 109.5° |
| CD1 | CD2 | H23 | 108.4° | 109.5° |
| CD2 | CD1 | H24 | 104.6° | 109.5° |
| CD3 | CD4 | CD5 | 105.8° | 109.5° |
| CD3 | CD4 | OD4 | 111.2° | 109.4° |
| CD3 | CD4 | H13 | 109.0° | 109.5° |
| CD4 | CD3 | H18 | 107.9° | 109.5° |
| ND1 | CD1 | CD6 | 115.6° | 109.5° |
| CD1 | ND1 | C4A | 124.3° | 111.0° |
| ND1 | CD1 | H24 | 105.2° | 109.5° |
| CD1 | ND1 | H25 | 105.7° | 111.0° |
| CD1 | CD6 | OD6 | 107.0° | 109.5° |
| CD1 | CD6 | CD5 | 114.1° | 109.5° |
| CD1 | CD6 | H16 | 109.6° | 109.5° |
| CD6 | CD1 | H24 | 104.4° | 109.5° |
| ND1 | C4A | C4 | 114.4° | 109.4° |
| ND1 | C4A | H5 | 108.2° | 109.4° |
| ND1 | C4A | H6 | 108.2° | 109.4° |
| C4A | ND1 | H25 | 105.6° | 111.0° |
| C4A | C4 | C5 | 123.2° | 120.8° |
| C4 | C4A | H5 | 108.2° | 109.5° |
| C4 | C4A | H6 | 108.2° | 109.5° |
| C4 | C5 | C6 | 118.9° | 119.2° |
| C4 | C5 | C5A | 123.5° | 120.4° |
| N1 | C6 | C5 | 121.5° | 120.9° |
| N1 | C6 | H11 | 119.3° | 119.5° |
| OD6 | CD6 | CD5 | 104.4° | 109.5° |
| OD6 | CD6 | H16 | 111.7° | 109.5° |
| CD6 | OD6 | H17 | 109.5° | 114.0° |
| CD6 | CD5 | CD4 | 113.2° | 109.5° |
| CD6 | CD5 | OD5 | 107.8° | 109.5° |
| CD6 | CD5 | H14 | 108.4° | 109.5° |
| CD5 | CD6 | H16 | 109.9° | 109.4° |
| CD4 | CD5 | OD5 | 108.9° | 109.5° |
| CD5 | CD4 | OD4 | 111.1° | 109.5° |
| CD5 | CD4 | H13 | 109.0° | 109.5° |
| CD4 | CD5 | H14 | 108.2° | 109.4° |
| OD5 | CD5 | H14 | 110.3° | 109.5° |
| CD5 | OD5 | H15 | 109.5° | 114.0° |
| CD4 | OD4 | H12 | 109.5° | 114.0° |
| OD4 | CD4 | H13 | 110.5° | 109.4° |
| C6 | C5 | C5A | 117.6° | 120.4° |
| C5 | C6 | H11 | 119.3° | 119.6° |
| C5 | C5A | O4P | 116.9° | 109.5° |
| C5 | C5A | H3 | 107.6° | 109.4° |
| C5 | C5A | H4 | 107.6° | 109.5° |
| O1P | P | O4P | 101.7° | 109.5° |
| O1P | P | O3P | 115.2° | 109.5° |
| O1P | P | O2P | 115.1° | 109.5° |
| C5A | O4P | P | 123.1° | 123.0° |
| O4P | C5A | H3 | 107.6° | 109.5° |
| O4P | C5A | H4 | 107.6° | 109.5° |
| O4P | P | O3P | 111.7° | 109.5° |
| O4P | P | O2P | 106.3° | 109.5° |
| O3P | P | O2P | 106.6° | 109.4° |
| P | O3P | H2 | 109.5° | 114.0° |
| P | O2P | H1 | 109.5° | 114.0° |
| H3 | C5A | H4 | 109.5° | 109.5° |
| H5 | C4A | H6 | 109.5° | 109.5° |
| H8 | C2A | H9 | 109.5° | 109.5° |
| H8 | C2A | H10 | 109.5° | 109.4° |
| H9 | C2A | H10 | 109.5° | 109.5° |
| H19 | ND3 | H20 | 109.5° | 111.0° |
| H22 | CD2 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | C2A | 0.9° | 0.0° |
| O3 | C3 | C2 | C4 | 179.7° | 179.9° |
| O3 | C3 | C2 | N1 | 179.7° | 179.9° |
| O3 | C3 | C4 | C4A | 0.8° | 0.1° |
| O3 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2A | C2 | C3 | N1 | 179.4° | 180.0° |
| C2A | C2 | C3 | C4 | 178.8° | 179.9° |
| C2A | C2 | N1 | C6 | 178.7° | 180.0° |
| C2 | C2A | H8 | H9 | 120.0° | 120.0° |
| C2 | C2A | H8 | H10 | 120.0° | 119.9° |
| C2 | C2A | H9 | H10 | 120.0° | 120.0° |
| C2 | C3 | C4 | C4A | 178.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | N1 | C6 | 0.8° | 0.0° |
| C3 | C2 | C2A | H8 | 179.4° | 90.0° |
| C3 | C2 | C2A | H9 | 60.6° | 150.0° |
| C3 | C2 | C2A | H10 | 59.4° | 30.0° |
| C2 | C3 | O3 | H27 | 180.0° | 90.0° |
| C4 | C3 | C2 | N1 | 0.7° | 0.0° |
| C3 | C4 | C4A | ND1 | 52.9° | 90.1° |
| C3 | C4 | C4A | C5 | 178.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | C5A | 178.3° | 179.7° |
| C3 | C4 | C4A | H5 | 173.6° | 29.9° |
| C3 | C4 | C4A | H6 | 67.9° | 150.0° |
| C4 | C3 | O3 | H27 | 0.4° | 90.1° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| N1 | C2 | C2A | H8 | 0.0° | 90.0° |
| N1 | C2 | C2A | H9 | 120.0° | 30.0° |
| N1 | C2 | C2A | H10 | 120.0° | 150.0° |
| C2 | N1 | C6 | H11 | 179.8° | 179.8° |
| ND3 | CD3 | CD2 | CD4 | 123.5° | 120.0° |
| ND3 | CD3 | CD2 | H18 | 117.1° | 120.0° |
| ND3 | CD3 | CD2 | CD1 | 176.5° | 180.0° |
| ND3 | CD3 | CD4 | H18 | 120.0° | 120.1° |
| ND3 | CD3 | CD4 | CD5 | 177.4° | 180.0° |
| ND3 | CD3 | CD4 | OD4 | 56.7° | 60.0° |
| ND3 | CD3 | CD4 | H13 | 65.4° | 59.9° |
| CD3 | ND3 | H19 | H20 | 120.0° | 123.9° |
| ND3 | CD3 | CD2 | H22 | 62.9° | 60.0° |
| ND3 | CD3 | CD2 | H23 | 55.8° | 60.0° |
| CD3 | CD2 | CD1 | H22 | 120.6° | 120.0° |
| CD3 | CD2 | CD1 | H23 | 120.6° | 120.0° |
| CD2 | CD3 | CD4 | H18 | 119.5° | 120.0° |
| CD3 | CD2 | CD1 | ND1 | 171.8° | 180.0° |
| CD3 | CD2 | CD1 | CD6 | 38.6° | 60.0° |
| CD2 | CD3 | CD4 | CD5 | 62.0° | 60.0° |
| CD2 | CD3 | CD4 | OD4 | 177.2° | 180.0° |
| CD2 | CD3 | CD4 | H13 | 55.1° | 60.0° |
| CD2 | CD3 | ND3 | H19 | 180.0° | 180.0° |
| CD2 | CD3 | ND3 | H20 | 60.0° | 56.0° |
| CD3 | CD2 | H22 | H23 | 118.0° | 120.1° |
| CD3 | CD2 | CD1 | H24 | 75.3° | 60.0° |
| CD1 | CD2 | CD3 | CD4 | 52.9° | 60.0° |
| CD2 | CD1 | ND1 | CD6 | 132.9° | 120.0° |
| CD2 | CD1 | ND1 | H24 | 112.5° | 120.0° |
| CD2 | CD1 | CD6 | H24 | 114.0° | 120.0° |
| CD2 | CD1 | ND1 | C4A | 169.2° | 85.0° |
| CD2 | CD1 | CD6 | OD6 | 152.0° | 180.0° |
| CD2 | CD1 | CD6 | CD5 | 37.1° | 60.0° |
| CD2 | CD1 | CD6 | H16 | 86.7° | 60.0° |
| CD1 | CD2 | CD3 | H18 | 66.4° | 60.0° |
| CD1 | CD2 | H22 | H23 | 118.1° | 120.0° |
| CD2 | CD1 | ND1 | H25 | 47.2° | 39.0° |
| CD3 | CD4 | CD5 | CD6 | 60.2° | 60.0° |
| CD3 | CD4 | CD5 | OD4 | 120.9° | 120.0° |
| CD3 | CD4 | CD5 | H13 | 117.1° | 120.0° |
| CD3 | CD4 | CD5 | OD5 | 179.9° | 180.0° |
| CD3 | CD4 | OD4 | H13 | 121.3° | 120.0° |
| CD3 | CD4 | OD4 | H12 | 180.0° | 180.0° |
| CD3 | CD4 | CD5 | H14 | 60.0° | 60.0° |
| CD4 | CD3 | ND3 | H19 | 55.8° | 60.0° |
| CD4 | CD3 | ND3 | H20 | 64.2° | 63.9° |
| CD4 | CD3 | CD2 | H22 | 173.5° | 180.0° |
| CD4 | CD3 | CD2 | H23 | 67.7° | 60.0° |
| ND1 | CD1 | CD6 | H24 | 115.0° | 120.0° |
| CD1 | ND1 | C4A | H25 | 122.0° | 124.0° |
| CD1 | ND1 | C4A | C4 | 177.3° | 180.0° |
| ND1 | CD1 | CD6 | OD6 | 77.0° | 60.0° |
| ND1 | CD1 | CD6 | CD5 | 168.1° | 180.0° |
| CD1 | ND1 | C4A | H5 | 62.0° | 60.0° |
| CD1 | ND1 | C4A | H6 | 56.6° | 60.0° |
| ND1 | CD1 | CD6 | H16 | 44.3° | 60.0° |
| ND1 | CD1 | CD2 | H22 | 67.5° | 60.0° |
| ND1 | CD1 | CD2 | H23 | 51.2° | 60.0° |
| CD6 | CD1 | ND1 | C4A | 57.9° | 155.0° |
| CD1 | CD6 | OD6 | CD5 | 121.3° | 120.0° |
| CD1 | CD6 | OD6 | H16 | 120.0° | 120.0° |
| CD1 | CD6 | CD5 | H16 | 123.7° | 120.0° |
| CD1 | CD6 | CD5 | CD4 | 49.4° | 60.0° |
| CD1 | CD6 | CD5 | OD5 | 169.9° | 180.0° |
| CD1 | CD6 | CD5 | H14 | 70.7° | 60.0° |
| CD1 | CD6 | OD6 | H17 | 180.0° | 180.0° |
| CD6 | CD1 | CD2 | H22 | 159.2° | 180.0° |
| CD6 | CD1 | CD2 | H23 | 82.0° | 60.0° |
| CD6 | CD1 | ND1 | H25 | 179.9° | 81.0° |
| ND1 | C4A | C4 | H5 | 120.7° | 120.0° |
| ND1 | C4A | C4 | H6 | 120.7° | 119.9° |
| ND1 | C4A | C4 | C5 | 126.1° | 90.1° |
| ND1 | C4A | H5 | H6 | 117.8° | 120.0° |
| C4A | ND1 | CD1 | H24 | 56.7° | 35.0° |
| C4A | C4 | C5 | C6 | 179.3° | 180.0° |
| C4A | C4 | C5 | C5A | 0.6° | 0.4° |
| C4 | C4A | H5 | H6 | 117.7° | 120.1° |
| C4 | C4A | ND1 | H25 | 55.3° | 56.0° |
| C4 | C5 | C6 | N1 | 0.4° | 0.1° |
| C4 | C5 | C6 | C5A | 178.8° | 179.6° |
| C4 | C5 | C5A | O4P | 66.6° | 179.7° |
| C4 | C5 | C5A | H3 | 172.3° | 60.3° |
| C4 | C5 | C5A | H4 | 54.5° | 59.7° |
| C5 | C4 | C4A | H5 | 5.3° | 150.0° |
| C5 | C4 | C4A | H6 | 113.2° | 29.9° |
| C4 | C5 | C6 | H11 | 179.6° | 179.7° |
| N1 | C6 | C5 | H11 | 180.0° | 179.8° |
| N1 | C6 | C5 | C5A | 178.4° | 179.7° |
| OD6 | CD6 | CD5 | H16 | 119.9° | 120.0° |
| OD6 | CD6 | CD5 | CD4 | 165.9° | 180.0° |
| OD6 | CD6 | CD5 | OD5 | 73.6° | 59.9° |
| OD6 | CD6 | CD5 | H14 | 45.8° | 60.1° |
| OD6 | CD6 | CD1 | H24 | 38.0° | 60.0° |
| CD6 | CD5 | CD4 | OD5 | 119.9° | 120.0° |
| CD6 | CD5 | CD4 | H14 | 120.2° | 120.0° |
| CD6 | CD5 | OD5 | H14 | 118.2° | 120.0° |
| CD6 | CD5 | CD4 | OD4 | 179.0° | 180.0° |
| CD6 | CD5 | CD4 | H13 | 57.0° | 60.0° |
| CD6 | CD5 | OD5 | H15 | 180.0° | 180.0° |
| CD5 | CD6 | OD6 | H17 | 58.7° | 60.0° |
| CD5 | CD6 | CD1 | H24 | 77.0° | 60.0° |
| CD4 | CD5 | OD5 | H14 | 118.6° | 120.0° |
| CD5 | CD4 | OD4 | H13 | 121.1° | 120.0° |
| CD5 | CD4 | OD4 | H12 | 62.4° | 60.0° |
| CD4 | CD5 | OD5 | H15 | 56.8° | 60.0° |
| CD4 | CD5 | CD6 | H16 | 74.2° | 60.0° |
| CD5 | CD4 | CD3 | H18 | 57.4° | 60.0° |
| OD5 | CD5 | CD4 | OD4 | 59.1° | 60.0° |
| OD5 | CD5 | CD4 | H13 | 62.9° | 60.0° |
| OD5 | CD5 | CD6 | H16 | 46.3° | 60.0° |
| OD4 | CD4 | CD5 | H14 | 60.8° | 60.0° |
| OD4 | CD4 | CD3 | H18 | 63.3° | 60.0° |
| C6 | C5 | C5A | O4P | 114.7° | 0.1° |
| C6 | C5 | C5A | H3 | 6.4° | 120.1° |
| C6 | C5 | C5A | H4 | 124.3° | 120.0° |
| C5 | C5A | O4P | H3 | 121.1° | 119.9° |
| C5 | C5A | O4P | H4 | 121.1° | 120.0° |
| C5 | C5A | O4P | P | 144.7° | 180.0° |
| C5 | C5A | H3 | H4 | 116.6° | 120.0° |
| C5A | C5 | C6 | H11 | 1.6° | 0.1° |
| O1P | P | O4P | C5A | 179.1° | 55.0° |
| O1P | P | O4P | O3P | 123.4° | 120.0° |
| O1P | P | O4P | O2P | 120.8° | 120.0° |
| O1P | P | O3P | O2P | 129.0° | 120.0° |
| O1P | P | O2P | H1 | 0.0° | 60.0° |
| O1P | P | O3P | H2 | 0.0° | 180.0° |
| C5A | O4P | P | O3P | 55.8° | 65.1° |
| C5A | O4P | P | O2P | 60.0° | 175.0° |
| O4P | C5A | H3 | H4 | 116.6° | 120.1° |
| O4P | P | O3P | O2P | 115.6° | 120.0° |
| O4P | P | O2P | H1 | 111.8° | 180.0° |
| O4P | P | O3P | H2 | 115.3° | 60.0° |
| P | O4P | C5A | H3 | 94.3° | 60.1° |
| P | O4P | C5A | H4 | 23.6° | 60.0° |
| O3P | P | O2P | H1 | 129.0° | 60.0° |
| O2P | P | O3P | H2 | 129.0° | 60.0° |
| H5 | C4A | ND1 | H25 | 176.0° | 64.0° |
| H6 | C4A | ND1 | H25 | 65.4° | 176.0° |
| H8 | C2A | H9 | H10 | 120.0° | 120.0° |
| H12 | OD4 | CD4 | H13 | 58.8° | 60.0° |
| H13 | CD4 | CD5 | H14 | 177.1° | 180.0° |
| H13 | CD4 | CD3 | H18 | 174.5° | 180.0° |
| H14 | CD5 | OD5 | H15 | 61.9° | 60.0° |
| H14 | CD5 | CD6 | H16 | 165.7° | 180.0° |
| H16 | CD6 | OD6 | H17 | 60.0° | 60.0° |
| H16 | CD6 | CD1 | H24 | 159.2° | 179.9° |
| H18 | CD3 | ND3 | H19 | 63.6° | 60.0° |
| H18 | CD3 | ND3 | H20 | 176.4° | 176.0° |
| H18 | CD3 | CD2 | H22 | 54.2° | 60.0° |
| H18 | CD3 | CD2 | H23 | 172.9° | 180.0° |
| H22 | CD2 | CD1 | H24 | 45.3° | 60.0° |
| H23 | CD2 | CD1 | H24 | 164.1° | NaN° |
| H24 | CD1 | ND1 | H25 | 65.3° | 159.0° |
