UDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C1 | sing | 1.43Å | 1.47Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N2 | sing | 1.47Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | C7 | sing | 1.35Å | 1.32Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | CBN | sing | 1.43Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O7 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| CBR | CBN | sing | 1.53Å | 1.54Å | |
| CBN | CBO | sing | 1.51Å | 1.54Å | |
| CBN | CBS | sing | 1.53Å | 1.55Å | |
| OBQ | CBO | doub | 1.21Å | 1.25Å | |
| CBO | OBP | sing | 1.34Å | 1.25Å | |
| OBP | HOBP | sing | 0.97Å | 0.95Å | |
| CBR | HBR | sing | 1.09Å | 1.10Å | |
| CBR | HBRA | sing | 1.09Å | 1.10Å | |
| CBR | HBRB | sing | 1.09Å | 1.10Å | |
| CBU | CBS | sing | 1.53Å | 1.47Å | |
| CBS | OBT | sing | 1.43Å | 1.34Å | |
| CBS | HBS | sing | 1.09Å | 1.10Å | |
| OBT | HOBT | sing | 0.97Å | 0.95Å | |
| CBU | OBV | sing | 1.43Å | 1.40Å | |
| CBU | HBU | sing | 1.09Å | 1.10Å | |
| CBU | HBUA | sing | 1.09Å | 1.10Å | |
| OBV | HOBV | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C1 | O1 | 107.0° | 109.5° |
| O5 | C1 | C2 | 108.8° | 109.4° |
| O5 | C1 | H1 | 110.9° | 109.5° |
| C1 | O5 | C5 | 112.4° | 114.1° |
| O1 | C1 | C2 | 108.1° | 109.5° |
| O1 | C1 | H1 | 112.0° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | H1 | 110.0° | 109.5° |
| C1 | C2 | C3 | 110.3° | 109.2° |
| C1 | C2 | N2 | 111.0° | 109.5° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| C3 | C2 | N2 | 111.5° | 109.5° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C2 | C3 | C4 | 108.9° | 109.0° |
| C2 | C3 | O3 | 106.9° | 109.6° |
| C2 | C3 | H3 | 108.6° | 109.5° |
| N2 | C2 | H2 | 108.3° | 109.5° |
| C2 | N2 | C7 | 121.6° | 120.0° |
| C2 | N2 | HN2 | 119.2° | 119.9° |
| C7 | N2 | HN2 | 119.2° | 120.0° |
| N2 | C7 | O7 | 124.4° | 120.0° |
| N2 | C7 | C8 | 116.7° | 120.0° |
| C4 | C3 | O3 | 114.1° | 109.6° |
| C4 | C3 | H3 | 108.3° | 109.6° |
| C3 | C4 | C5 | 109.5° | 109.2° |
| C3 | C4 | O4 | 110.9° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| O3 | C3 | H3 | 110.1° | 109.5° |
| C3 | O3 | CBN | 119.6° | 114.0° |
| O3 | CBN | CBR | 111.3° | 109.5° |
| O3 | CBN | CBO | 107.4° | 109.5° |
| O3 | CBN | CBS | 111.6° | 109.5° |
| C5 | C4 | O4 | 108.6° | 109.6° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| C4 | C5 | C6 | 116.1° | 109.5° |
| C4 | C5 | O5 | 107.6° | 109.4° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| O4 | C4 | H4 | 110.5° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 107.6° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C5 | C6 | O6 | 107.6° | 109.5° |
| C5 | C6 | H61 | 109.9° | 109.5° |
| C5 | C6 | H62 | 109.9° | 109.4° |
| O5 | C5 | H5 | 109.2° | 109.5° |
| O6 | C6 | H61 | 110.0° | 109.5° |
| O6 | C6 | H62 | 110.0° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| O7 | C7 | C8 | 118.9° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.4° | 109.4° |
| H81 | C8 | H83 | 109.5° | 109.4° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| CBR | CBN | CBO | 108.7° | 109.4° |
| CBR | CBN | CBS | 114.2° | 109.5° |
| CBN | CBR | HBR | 109.5° | 109.5° |
| CBN | CBR | HBRA | 109.5° | 109.5° |
| CBN | CBR | HBRB | 109.5° | 109.5° |
| CBO | CBN | CBS | 103.2° | 109.5° |
| CBN | CBO | OBQ | 118.5° | 120.0° |
| CBN | CBO | OBP | 115.4° | 119.9° |
| CBN | CBS | CBU | 117.1° | 109.5° |
| CBN | CBS | OBT | 106.3° | 109.5° |
| CBN | CBS | HBS | 109.6° | 109.5° |
| OBQ | CBO | OBP | 126.1° | 120.0° |
| CBO | OBP | HOBP | 109.5° | 117.0° |
| HBR | CBR | HBRA | 109.5° | 109.4° |
| HBR | CBR | HBRB | 109.5° | 109.5° |
| HBRA | CBR | HBRB | 109.4° | 109.5° |
| CBU | CBS | OBT | 99.9° | 109.5° |
| CBU | CBS | HBS | 110.8° | 109.5° |
| CBS | CBU | OBV | 107.3° | 109.5° |
| CBS | CBU | HBU | 110.0° | 109.5° |
| CBS | CBU | HBUA | 110.0° | 109.5° |
| OBT | CBS | HBS | 112.8° | 109.5° |
| CBS | OBT | HOBT | 109.5° | 114.0° |
| OBV | CBU | HBU | 110.0° | 109.5° |
| OBV | CBU | HBUA | 110.0° | 109.5° |
| CBU | OBV | HOBV | 109.5° | 114.0° |
| HBU | CBU | HBUA | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | O1 | C2 | 117.0° | 120.0° |
| O5 | C1 | O1 | H1 | 121.7° | 120.0° |
| O5 | C1 | C2 | H1 | 121.6° | 120.0° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.1° |
| O5 | C1 | C2 | C3 | 58.4° | 57.6° |
| O5 | C1 | C2 | N2 | 177.6° | 177.6° |
| O5 | C1 | C2 | H2 | 59.2° | 62.3° |
| C1 | O5 | C5 | C4 | 63.6° | 61.2° |
| C1 | O5 | C5 | C6 | 170.6° | 178.8° |
| C1 | O5 | C5 | H5 | 53.2° | 58.8° |
| O1 | C1 | C2 | H1 | 122.5° | 120.0° |
| O1 | C1 | C2 | C3 | 57.5° | 62.4° |
| O1 | C1 | C2 | N2 | 66.5° | 57.6° |
| O1 | C1 | C2 | H2 | 175.1° | 177.7° |
| O1 | C1 | O5 | C5 | 53.3° | 58.8° |
| C2 | C1 | O1 | HO1 | 63.0° | 180.0° |
| C1 | C2 | C3 | N2 | 123.7° | 120.0° |
| C1 | C2 | C3 | H2 | 117.5° | 119.9° |
| C1 | C2 | N2 | H2 | 118.2° | 120.2° |
| C1 | C2 | N2 | C7 | 76.0° | 85.0° |
| C1 | C2 | N2 | HN2 | 104.0° | 95.0° |
| C1 | C2 | C3 | C4 | 56.5° | 56.9° |
| C1 | C2 | C3 | O3 | 179.8° | 176.8° |
| C1 | C2 | C3 | H3 | 61.1° | 63.0° |
| C2 | C1 | O5 | C5 | 63.3° | 61.1° |
| H1 | C1 | O1 | HO1 | 58.3° | 60.0° |
| H1 | C1 | C2 | C3 | 179.9° | 177.6° |
| H1 | C1 | C2 | N2 | 56.0° | 62.5° |
| H1 | C1 | C2 | H2 | 62.4° | 57.7° |
| H1 | C1 | O5 | C5 | 175.6° | 178.9° |
| C3 | C2 | N2 | H2 | 118.5° | 120.1° |
| C3 | C2 | N2 | C7 | 160.7° | 155.3° |
| C3 | C2 | N2 | HN2 | 19.3° | 24.8° |
| C2 | C3 | C4 | O3 | 119.2° | 119.9° |
| C2 | C3 | C4 | H3 | 117.9° | 119.9° |
| C2 | C3 | O3 | H3 | 117.7° | 120.2° |
| C2 | C3 | O3 | CBN | 129.3° | 120.2° |
| C2 | C3 | C4 | C5 | 57.0° | 56.9° |
| C2 | C3 | C4 | O4 | 176.8° | 176.9° |
| C2 | C3 | C4 | H4 | 61.5° | 63.0° |
| C2 | N2 | C7 | HN2 | 180.0° | 180.0° |
| N2 | C2 | C3 | C4 | 179.8° | 176.9° |
| N2 | C2 | C3 | O3 | 56.1° | 63.2° |
| N2 | C2 | C3 | H3 | 62.6° | 57.0° |
| C2 | N2 | C7 | O7 | 0.6° | 0.0° |
| C2 | N2 | C7 | C8 | 178.1° | 180.0° |
| H2 | C2 | N2 | C7 | 42.2° | 35.2° |
| H2 | C2 | N2 | HN2 | 137.8° | 144.8° |
| H2 | C2 | C3 | C4 | 61.0° | 63.0° |
| H2 | C2 | C3 | O3 | 62.6° | 56.9° |
| H2 | C2 | C3 | H3 | 178.7° | 177.1° |
| N2 | C7 | O7 | C8 | 178.8° | 180.0° |
| N2 | C7 | C8 | H81 | 178.8° | 90.0° |
| N2 | C7 | C8 | H82 | 58.9° | 150.1° |
| N2 | C7 | C8 | H83 | 61.1° | 30.0° |
| HN2 | N2 | C7 | O7 | 179.3° | 180.0° |
| HN2 | N2 | C7 | C8 | 1.9° | 0.0° |
| C4 | C3 | O3 | H3 | 121.9° | 120.2° |
| C4 | C3 | O3 | CBN | 110.3° | 120.3° |
| C3 | C4 | C5 | O4 | 121.2° | 119.9° |
| C3 | C4 | C5 | H4 | 118.6° | 119.9° |
| C3 | C4 | O4 | H4 | 120.7° | 120.1° |
| C3 | C4 | O4 | HO4 | 180.0° | 178.2° |
| C3 | C4 | C5 | C6 | 179.8° | 177.6° |
| C3 | C4 | C5 | O5 | 59.6° | 57.6° |
| C3 | C4 | C5 | H5 | 58.1° | 62.4° |
| O3 | C3 | C4 | C5 | 176.3° | 176.9° |
| O3 | C3 | C4 | O4 | 64.0° | 63.2° |
| O3 | C3 | C4 | H4 | 57.7° | 56.9° |
| C3 | O3 | CBN | CBR | 38.5° | 53.5° |
| C3 | O3 | CBN | CBO | 157.4° | 66.5° |
| C3 | O3 | CBN | CBS | 90.2° | 173.5° |
| H3 | C3 | O3 | CBN | 11.6° | 0.0° |
| H3 | C3 | C4 | C5 | 60.8° | 62.9° |
| H3 | C3 | C4 | O4 | 59.0° | 57.0° |
| H3 | C3 | C4 | H4 | 179.4° | 177.1° |
| O3 | CBN | CBR | CBO | 118.1° | 120.0° |
| O3 | CBN | CBR | CBS | 127.3° | 120.0° |
| O3 | CBN | CBO | CBS | 118.0° | 120.0° |
| O3 | CBN | CBO | OBQ | 121.1° | 106.2° |
| O3 | CBN | CBO | OBP | 57.6° | 73.9° |
| O3 | CBN | CBR | HBR | 180.0° | 60.0° |
| O3 | CBN | CBR | HBRA | 60.0° | 180.0° |
| O3 | CBN | CBR | HBRB | 60.0° | 60.0° |
| O3 | CBN | CBS | CBU | 57.2° | 60.0° |
| O3 | CBN | CBS | OBT | 167.7° | 180.0° |
| O3 | CBN | CBS | HBS | 70.1° | 60.0° |
| C5 | C4 | O4 | H4 | 119.0° | 120.2° |
| C5 | C4 | O4 | HO4 | 59.7° | 58.5° |
| C4 | C5 | C6 | O5 | 120.6° | 120.0° |
| C4 | C5 | C6 | H5 | 121.5° | 120.0° |
| C4 | C5 | O5 | H5 | 116.8° | 120.0° |
| C4 | C5 | C6 | O6 | 38.0° | 175.0° |
| C4 | C5 | C6 | H61 | 157.7° | 54.9° |
| C4 | C5 | C6 | H62 | 81.7° | 65.0° |
| O4 | C4 | C5 | C6 | 58.7° | 62.4° |
| O4 | C4 | C5 | O5 | 179.3° | 177.6° |
| O4 | C4 | C5 | H5 | 63.1° | 57.6° |
| H4 | C4 | O4 | HO4 | 59.3° | 61.7° |
| H4 | C4 | C5 | C6 | 61.5° | 57.7° |
| H4 | C4 | C5 | O5 | 59.1° | 62.3° |
| H4 | C4 | C5 | H5 | 176.7° | 177.7° |
| C6 | C5 | O5 | H5 | 117.4° | 120.0° |
| C5 | C6 | O6 | H61 | 119.7° | 120.1° |
| C5 | C6 | O6 | H62 | 119.7° | 120.0° |
| C5 | C6 | H61 | H62 | 120.9° | 119.9° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 82.6° | 65.0° |
| O5 | C5 | C6 | H61 | 37.1° | 174.9° |
| O5 | C5 | C6 | H62 | 157.7° | 55.0° |
| H5 | C5 | C6 | O6 | 159.5° | 55.0° |
| H5 | C5 | C6 | H61 | 80.8° | 65.1° |
| H5 | C5 | C6 | H62 | 39.8° | 175.0° |
| O6 | C6 | H61 | H62 | 120.9° | 120.0° |
| H61 | C6 | O6 | HO6 | 60.3° | 59.9° |
| H62 | C6 | O6 | HO6 | 60.3° | 60.0° |
| O7 | C7 | C8 | H81 | 0.0° | 90.0° |
| O7 | C7 | C8 | H82 | 120.0° | 30.0° |
| O7 | C7 | C8 | H83 | 120.0° | 150.0° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.1° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| CBR | CBN | CBO | CBS | 121.5° | 120.0° |
| CBR | CBN | CBO | OBQ | 0.6° | 13.8° |
| CBR | CBN | CBO | OBP | 178.1° | 166.2° |
| CBN | CBR | HBR | HBRA | 120.0° | 120.0° |
| CBN | CBR | HBR | HBRB | 120.0° | 120.0° |
| CBN | CBR | HBRA | HBRB | 120.0° | 120.0° |
| CBR | CBN | CBS | CBU | 70.0° | 60.0° |
| CBR | CBN | CBS | OBT | 40.5° | 60.0° |
| CBR | CBN | CBS | HBS | 162.7° | 180.0° |
| CBN | CBO | OBQ | OBP | 178.4° | 180.0° |
| CBN | CBO | OBP | HOBP | 178.5° | 175.2° |
| CBO | CBN | CBR | HBR | 61.9° | 180.0° |
| CBO | CBN | CBR | HBRA | 58.1° | 60.0° |
| CBO | CBN | CBR | HBRB | 178.1° | 60.0° |
| CBO | CBN | CBS | CBU | 172.2° | 180.0° |
| CBO | CBN | CBS | OBT | 77.3° | 60.0° |
| CBO | CBN | CBS | HBS | 44.9° | 60.0° |
| CBS | CBN | CBO | OBQ | 121.0° | 133.8° |
| CBS | CBN | CBO | OBP | 60.4° | 46.2° |
| CBS | CBN | CBR | HBR | 52.6° | 60.0° |
| CBS | CBN | CBR | HBRA | 172.7° | 60.0° |
| CBS | CBN | CBR | HBRB | 67.3° | 180.0° |
| CBN | CBS | CBU | OBT | 114.1° | 120.0° |
| CBN | CBS | CBU | HBS | 126.7° | 120.0° |
| CBN | CBS | OBT | HBS | 120.1° | 120.0° |
| CBN | CBS | OBT | HOBT | 180.0° | 60.0° |
| CBN | CBS | CBU | OBV | 103.1° | 175.0° |
| CBN | CBS | CBU | HBU | 16.6° | 65.0° |
| CBN | CBS | CBU | HBUA | 137.2° | 54.9° |
| OBQ | CBO | OBP | HOBP | 0.0° | 4.7° |
| HBR | CBR | HBRA | HBRB | 120.0° | 120.0° |
| CBU | CBS | OBT | HBS | 117.7° | 120.0° |
| CBU | CBS | OBT | HOBT | 57.9° | 60.0° |
| CBS | CBU | OBV | HBU | 119.7° | 120.0° |
| CBS | CBU | OBV | HBUA | 119.6° | 120.0° |
| CBS | CBU | HBU | HBUA | 121.0° | 120.0° |
| CBS | CBU | OBV | HOBV | 180.0° | 180.0° |
| OBT | CBS | CBU | OBV | 11.0° | 65.0° |
| OBT | CBS | CBU | HBU | 130.7° | 55.0° |
| OBT | CBS | CBU | HBUA | 108.7° | 175.0° |
| HBS | CBS | OBT | HOBT | 59.8° | 180.0° |
| HBS | CBS | CBU | OBV | 130.2° | 55.0° |
| HBS | CBS | CBU | HBU | 110.1° | 175.0° |
| HBS | CBS | CBU | HBUA | 10.5° | 65.1° |
| OBV | CBU | HBU | HBUA | 121.0° | 120.0° |
| HBU | CBU | OBV | HOBV | 60.3° | 60.0° |
| HBUA | CBU | OBV | HOBV | 60.3° | 60.0° |
