0LP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| O8 | C8 | sing | 1.43Å | 1.45Å | |
| C9 | O9 | sing | 1.43Å | 1.41Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| N5 | C10 | sing | 1.35Å | 1.37Å | |
| N5 | C5 | sing | 1.47Å | 1.49Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C8 | C7 | sing | 1.53Å | 1.57Å | |
| C6 | C5 | sing | 1.53Å | 1.57Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.51Å | 1.44Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| O6 | C2 | sing | 1.35Å | 1.38Å | |
| C3 | CAQ | sing | 1.51Å | 1.54Å | |
| C3 | C2 | doub | 1.32Å | 1.46Å | |
| CAQ | CAI | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.47Å | 1.43Å | |
| O1A | C1 | doub | 1.22Å | 1.29Å | |
| C1 | O1B | sing | 1.35Å | 1.27Å | |
| CAJ | CAI | doub | 1.33Å | 1.40Å | |
| CAJ | CAX | sing | 1.48Å | 1.54Å | |
| CAX | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAX | CAN | sing | 1.40Å | 1.41Å | Aromatic |
| CAO | CAM | sing | 1.38Å | 1.41Å | Aromatic |
| CAN | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| CAQ | H17 | sing | 1.09Å | 1.10Å | |
| CAQ | H18 | sing | 1.09Å | 1.10Å | |
| CAI | H19 | sing | 1.08Å | 1.08Å | |
| CAJ | H20 | sing | 1.08Å | 1.08Å | |
| CAN | H21 | sing | 1.08Å | 1.08Å | |
| CAL | H22 | sing | 1.08Å | 1.08Å | |
| CAK | H23 | sing | 1.08Å | 1.08Å | |
| CAM | H24 | sing | 1.08Å | 1.08Å | |
| CAO | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N5 | 114.9° | 120.0° |
| C11 | C10 | O10 | 118.6° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.4° |
| O8 | C8 | C9 | 108.3° | 109.4° |
| O8 | C8 | C7 | 116.8° | 109.5° |
| O8 | C8 | H8 | 107.7° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O9 | C9 | C8 | 104.3° | 109.5° |
| O9 | C9 | H91 | 110.7° | 109.5° |
| O9 | C9 | H92 | 110.7° | 109.4° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| C9 | C8 | C7 | 110.5° | 109.5° |
| C9 | C8 | H8 | 106.9° | 109.4° |
| C8 | C9 | H91 | 110.8° | 109.5° |
| C8 | C9 | H92 | 110.7° | 109.4° |
| C10 | N5 | C5 | 123.8° | 120.0° |
| N5 | C10 | O10 | 126.5° | 120.0° |
| C10 | N5 | HN5 | 118.1° | 120.0° |
| N5 | C5 | C6 | 110.0° | 109.7° |
| N5 | C5 | C4 | 108.4° | 109.7° |
| C5 | N5 | HN5 | 118.1° | 120.0° |
| N5 | C5 | H5 | 109.3° | 109.7° |
| C8 | C7 | C6 | 111.3° | 109.5° |
| C8 | C7 | O7 | 115.8° | 109.5° |
| C8 | C7 | H7 | 104.6° | 109.5° |
| C7 | C8 | H8 | 106.3° | 109.5° |
| C5 | C6 | C7 | 117.4° | 109.7° |
| C5 | C6 | O6 | 114.7° | 108.3° |
| C6 | C5 | C4 | 112.5° | 108.3° |
| C6 | C5 | H5 | 108.3° | 109.7° |
| C5 | C6 | H6 | 107.8° | 109.7° |
| C7 | C6 | O6 | 98.6° | 109.7° |
| C6 | C7 | O7 | 112.9° | 109.4° |
| C7 | C6 | H6 | 108.2° | 109.7° |
| C6 | C7 | H7 | 105.0° | 109.5° |
| C6 | O6 | C2 | 124.7° | 117.5° |
| O6 | C6 | H6 | 109.7° | 109.7° |
| C5 | C4 | O4 | 108.6° | 109.5° |
| C5 | C4 | C3 | 115.4° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.7° |
| C5 | C4 | H4 | 105.6° | 109.5° |
| O4 | C4 | C3 | 113.1° | 109.5° |
| O4 | C4 | H4 | 106.8° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | CAQ | 114.6° | 118.9° |
| C4 | C3 | C2 | 121.5° | 122.2° |
| C3 | C4 | H4 | 106.9° | 109.5° |
| O7 | C7 | H7 | 106.1° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| O6 | C2 | C3 | 119.5° | 123.1° |
| O6 | C2 | C1 | 107.6° | 118.4° |
| CAQ | C3 | C2 | 123.2° | 118.9° |
| C3 | CAQ | CAI | 117.1° | 109.5° |
| C3 | CAQ | H17 | 107.5° | 109.4° |
| C3 | CAQ | H18 | 107.5° | 109.5° |
| C3 | C2 | C1 | 132.8° | 118.4° |
| CAQ | CAI | CAJ | 117.3° | 120.0° |
| CAI | CAQ | H17 | 107.5° | 109.5° |
| CAI | CAQ | H18 | 107.6° | 109.5° |
| CAQ | CAI | H19 | 121.4° | 120.0° |
| C2 | C1 | O1A | 117.2° | 120.0° |
| C2 | C1 | O1B | 121.6° | 120.0° |
| O1A | C1 | O1B | 121.2° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| CAI | CAJ | CAX | 115.6° | 120.0° |
| CAJ | CAI | H19 | 121.3° | 120.0° |
| CAI | CAJ | H20 | 122.2° | 120.0° |
| CAJ | CAX | CAO | 122.4° | 120.2° |
| CAJ | CAX | CAN | 120.3° | 120.1° |
| CAX | CAJ | H20 | 122.2° | 120.0° |
| CAO | CAX | CAN | 117.3° | 119.7° |
| CAX | CAO | CAM | 120.4° | 119.9° |
| CAX | CAO | H25 | 119.8° | 120.1° |
| CAX | CAN | CAL | 122.9° | 119.8° |
| CAX | CAN | H21 | 118.6° | 120.0° |
| CAO | CAM | CAK | 120.8° | 120.1° |
| CAO | CAM | H24 | 119.6° | 120.0° |
| CAM | CAO | H25 | 119.8° | 120.0° |
| CAN | CAL | CAK | 119.1° | 120.2° |
| CAL | CAN | H21 | 118.6° | 120.1° |
| CAN | CAL | H22 | 120.5° | 119.9° |
| CAM | CAK | CAL | 119.5° | 120.3° |
| CAM | CAK | H23 | 120.2° | 119.9° |
| CAK | CAM | H24 | 119.6° | 119.9° |
| CAK | CAL | H22 | 120.5° | 120.0° |
| CAL | CAK | H23 | 120.2° | 119.8° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H17 | CAQ | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N5 | O10 | 179.5° | 179.9° |
| C11 | C10 | N5 | C5 | 179.3° | 180.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.1° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | N5 | HN5 | 0.8° | 0.1° |
| O8 | C8 | C9 | O9 | 112.2° | 65.0° |
| O8 | C8 | C9 | C7 | 129.1° | 120.0° |
| O8 | C8 | C9 | H8 | 115.7° | 120.0° |
| O8 | C8 | C7 | H8 | 120.1° | 120.0° |
| O8 | C8 | C7 | C6 | 15.7° | 55.0° |
| O8 | C8 | C7 | O7 | 146.5° | 65.0° |
| O8 | C8 | C7 | H7 | 97.2° | 175.0° |
| O8 | C8 | C9 | H91 | 7.0° | 175.0° |
| O8 | C8 | C9 | H92 | 128.6° | 55.0° |
| O9 | C9 | C8 | H91 | 119.2° | 120.1° |
| O9 | C9 | C8 | H92 | 119.2° | 119.9° |
| O9 | C9 | C8 | C7 | 118.7° | 175.0° |
| O9 | C9 | C8 | H8 | 3.5° | 55.0° |
| O9 | C9 | H91 | H92 | 122.4° | 120.0° |
| C9 | C8 | C7 | H8 | 115.6° | 120.0° |
| C9 | C8 | C7 | C6 | 108.6° | 175.0° |
| C9 | C8 | C7 | O7 | 22.1° | 55.0° |
| C9 | C8 | C7 | H7 | 138.5° | 65.0° |
| C9 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C8 | C9 | H91 | H92 | 122.4° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| C10 | N5 | C5 | HN5 | 180.0° | 180.0° |
| C10 | N5 | C5 | C6 | 148.5° | 156.2° |
| C10 | N5 | C5 | C4 | 88.1° | 85.0° |
| N5 | C10 | C11 | H111 | 179.5° | 180.0° |
| N5 | C10 | C11 | H112 | 59.5° | 59.9° |
| N5 | C10 | C11 | H113 | 60.5° | 60.0° |
| C10 | N5 | C5 | H5 | 29.8° | 35.5° |
| C5 | N5 | C10 | O10 | 1.3° | 0.0° |
| N5 | C5 | C6 | C4 | 121.0° | 119.7° |
| N5 | C5 | C6 | H5 | 119.3° | 120.6° |
| N5 | C5 | C6 | C7 | 87.6° | 57.6° |
| N5 | C5 | C6 | O6 | 157.3° | 177.3° |
| N5 | C5 | C4 | H5 | 118.5° | 120.6° |
| N5 | C5 | C4 | O4 | 73.4° | 73.1° |
| N5 | C5 | C4 | C3 | 158.5° | 166.9° |
| N5 | C5 | C4 | H4 | 40.7° | 46.9° |
| N5 | C5 | C6 | H6 | 34.8° | 62.9° |
| O10 | C10 | C11 | H111 | 0.0° | 0.1° |
| O10 | C10 | C11 | H112 | 120.0° | 120.0° |
| O10 | C10 | C11 | H113 | 120.0° | 120.0° |
| O10 | C10 | N5 | HN5 | 178.7° | 180.0° |
| C8 | C7 | C6 | C5 | 135.7° | 180.0° |
| C8 | C7 | C6 | O7 | 132.2° | 120.0° |
| C8 | C7 | C6 | H7 | 112.6° | 120.0° |
| C8 | C7 | C6 | O6 | 100.6° | 61.1° |
| C8 | C7 | O7 | H7 | 115.5° | 120.0° |
| C8 | C7 | C6 | H6 | 13.5° | 59.4° |
| C8 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C7 | C8 | O8 | HO8 | 54.6° | 60.0° |
| C7 | C8 | C9 | H91 | 122.1° | 55.0° |
| C7 | C8 | C9 | H92 | 0.4° | 65.0° |
| C5 | C6 | C7 | O6 | 123.7° | 118.9° |
| C5 | C6 | C7 | H6 | 122.2° | 120.5° |
| C5 | C6 | O6 | H6 | 121.4° | 119.7° |
| C6 | C5 | C4 | H5 | 119.7° | 119.7° |
| C6 | C5 | C4 | O4 | 164.7° | 167.2° |
| C6 | C5 | C4 | C3 | 36.6° | 47.2° |
| C5 | C6 | C7 | O7 | 3.5° | 60.0° |
| C5 | C6 | O6 | C2 | 15.5° | 47.8° |
| C6 | C5 | N5 | HN5 | 31.5° | 23.8° |
| C6 | C5 | C4 | H4 | 81.1° | 72.8° |
| C5 | C6 | C7 | H7 | 111.6° | 60.0° |
| C7 | C6 | O6 | H6 | 112.9° | 120.6° |
| C7 | C6 | C5 | C4 | 151.4° | 177.3° |
| C6 | C7 | O7 | H7 | 114.5° | 120.0° |
| C7 | C6 | O6 | C2 | 141.1° | 167.6° |
| C7 | C6 | C5 | H5 | 31.7° | 63.0° |
| C6 | C7 | O7 | HO7 | 50.0° | 60.0° |
| C6 | C7 | C8 | H8 | 135.8° | 65.0° |
| O6 | C6 | C5 | C4 | 36.3° | 63.0° |
| O6 | C6 | C7 | O7 | 127.2° | 178.9° |
| C6 | O6 | C2 | C3 | 7.1° | 16.6° |
| C6 | O6 | C2 | C1 | 175.7° | 163.3° |
| O6 | C6 | C5 | H5 | 83.4° | 56.7° |
| O6 | C6 | C7 | H7 | 12.1° | 58.9° |
| C5 | C4 | O4 | C3 | 129.4° | 120.0° |
| C5 | C4 | O4 | H4 | 113.4° | 120.0° |
| C5 | C4 | C3 | H4 | 117.0° | 120.0° |
| C5 | C4 | C3 | CAQ | 172.9° | 162.5° |
| C5 | C4 | C3 | C2 | 16.1° | 17.5° |
| C4 | C5 | N5 | HN5 | 91.9° | 95.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 86.1° | 56.8° |
| O4 | C4 | C3 | H4 | 117.2° | 120.0° |
| O4 | C4 | C3 | CAQ | 47.1° | 42.4° |
| O4 | C4 | C3 | C2 | 141.9° | 137.6° |
| O4 | C4 | C5 | H5 | 45.0° | 47.4° |
| C4 | C3 | C2 | O6 | 6.8° | 0.4° |
| C4 | C3 | CAQ | C2 | 170.7° | 180.0° |
| C4 | C3 | CAQ | CAI | 88.8° | 85.2° |
| C4 | C3 | C2 | C1 | 176.8° | 179.6° |
| C3 | C4 | C5 | H5 | 83.1° | 72.6° |
| C3 | C4 | O4 | HO4 | 50.6° | 60.0° |
| C4 | C3 | CAQ | H17 | 150.1° | 34.8° |
| C4 | C3 | CAQ | H18 | 32.4° | 154.7° |
| O7 | C7 | C6 | H6 | 118.7° | 60.6° |
| O7 | C7 | C8 | H8 | 93.5° | 175.0° |
| O6 | C2 | C3 | CAQ | 163.3° | 179.6° |
| O6 | C2 | C3 | C1 | 176.5° | 180.0° |
| O6 | C2 | C1 | O1A | 17.1° | 86.6° |
| O6 | C2 | C1 | O1B | 162.8° | 93.4° |
| C2 | O6 | C6 | H6 | 105.9° | 71.9° |
| C3 | CAQ | CAI | H17 | 121.1° | 120.0° |
| C3 | CAQ | CAI | H18 | 121.1° | 120.0° |
| CAQ | C3 | C2 | C1 | 13.1° | 0.4° |
| C3 | CAQ | CAI | CAJ | 123.9° | 125.0° |
| CAQ | C3 | C4 | H4 | 70.1° | 77.5° |
| C3 | CAQ | H17 | H18 | 116.5° | 120.0° |
| C3 | CAQ | CAI | H19 | 56.0° | 55.1° |
| C2 | C3 | CAQ | CAI | 100.5° | 94.8° |
| C3 | C2 | C1 | O1A | 159.7° | 93.4° |
| C3 | C2 | C1 | O1B | 20.4° | 86.6° |
| C2 | C3 | C4 | H4 | 100.9° | 102.4° |
| C2 | C3 | CAQ | H17 | 20.6° | 145.2° |
| C2 | C3 | CAQ | H18 | 138.4° | 25.3° |
| CAQ | CAI | CAJ | H19 | 180.0° | 179.9° |
| CAQ | CAI | CAJ | CAX | 179.6° | 180.0° |
| CAI | CAQ | H17 | H18 | 116.6° | 120.0° |
| CAQ | CAI | CAJ | H20 | 0.4° | 0.1° |
| C2 | C1 | O1A | O1B | 179.9° | 180.0° |
| C2 | C1 | O1B | HO1B | 179.9° | 180.0° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| CAI | CAJ | CAX | H20 | 180.0° | 179.9° |
| CAI | CAJ | CAX | CAO | 133.3° | 180.0° |
| CAI | CAJ | CAX | CAN | 47.3° | 0.2° |
| CAJ | CAI | CAQ | H17 | 115.0° | 5.1° |
| CAJ | CAI | CAQ | H18 | 2.9° | 114.9° |
| CAJ | CAX | CAO | CAN | 179.5° | 179.7° |
| CAJ | CAX | CAO | CAM | 179.7° | 179.7° |
| CAJ | CAX | CAN | CAL | 179.6° | 180.0° |
| CAX | CAJ | CAI | H19 | 0.4° | 0.1° |
| CAJ | CAX | CAN | H21 | 0.4° | 0.0° |
| CAJ | CAX | CAO | H25 | 0.3° | 0.0° |
| CAX | CAO | CAM | H25 | 180.0° | 179.7° |
| CAO | CAX | CAN | CAL | 0.1° | 0.3° |
| CAX | CAO | CAM | CAK | 0.0° | 0.6° |
| CAO | CAX | CAJ | H20 | 46.8° | 0.0° |
| CAO | CAX | CAN | H21 | 179.9° | 179.8° |
| CAX | CAO | CAM | H24 | 180.0° | 179.7° |
| CAN | CAX | CAO | CAM | 0.2° | 0.6° |
| CAX | CAN | CAL | H21 | 180.0° | 180.0° |
| CAX | CAN | CAL | CAK | 0.2° | 0.0° |
| CAN | CAX | CAJ | H20 | 132.7° | 179.7° |
| CAX | CAN | CAL | H22 | 179.8° | 180.0° |
| CAN | CAX | CAO | H25 | 179.8° | 179.7° |
| CAO | CAM | CAK | H24 | 180.0° | 179.7° |
| CAO | CAM | CAK | CAL | 0.4° | 0.3° |
| CAO | CAM | CAK | H23 | 179.6° | 179.7° |
| CAN | CAL | CAK | CAM | 0.4° | 0.0° |
| CAN | CAL | CAK | H22 | 180.0° | 180.0° |
| CAN | CAL | CAK | H23 | 179.6° | 180.0° |
| CAM | CAK | CAL | H23 | 180.0° | 180.0° |
| CAM | CAK | CAL | H22 | 179.6° | 180.0° |
| CAK | CAM | CAO | H25 | 180.0° | 179.7° |
| CAK | CAL | CAN | H21 | 179.8° | 179.9° |
| CAL | CAK | CAM | H24 | 179.6° | 179.9° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| HN5 | N5 | C5 | H5 | 150.2° | 144.4° |
| H5 | C5 | C4 | H4 | 159.2° | 167.5° |
| H5 | C5 | C6 | H6 | 154.1° | 176.5° |
| H4 | C4 | O4 | HO4 | 66.6° | 60.0° |
| H6 | C6 | C7 | H7 | 126.2° | 179.5° |
| H7 | C7 | O7 | HO7 | 64.5° | 179.9° |
| H7 | C7 | C8 | H8 | 22.9° | 55.0° |
| H8 | C8 | O8 | HO8 | 64.8° | 180.0° |
| H8 | C8 | C9 | H91 | 122.7° | 65.0° |
| H8 | C8 | C9 | H92 | 115.6° | 175.0° |
| H91 | C9 | O9 | HO9 | 60.8° | 60.0° |
| H92 | C9 | O9 | HO9 | 60.8° | 60.0° |
| H17 | CAQ | CAI | H19 | 65.1° | 175.0° |
| H18 | CAQ | CAI | H19 | 177.1° | 65.0° |
| H19 | CAI | CAJ | H20 | 179.6° | 180.0° |
| H21 | CAN | CAL | H22 | 0.2° | 0.0° |
| H22 | CAL | CAK | H23 | 0.4° | 0.0° |
| H23 | CAK | CAM | H24 | 0.3° | 0.0° |
| H24 | CAM | CAO | H25 | 0.0° | 0.1° |
