TD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | HO01 | sing | 0.97Å | 0.95Å | |
| N02 | C03 | sing | 1.47Å | 1.46Å | |
| N02 | O01 | sing | 1.42Å | 1.40Å | |
| C03 | H103 | sing | 1.09Å | 1.10Å | |
| C03 | H203 | sing | 1.09Å | 1.10Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C04 | H104 | sing | 1.09Å | 1.10Å | |
| C04 | H204 | sing | 1.09Å | 1.10Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | H105 | sing | 1.09Å | 1.10Å | |
| C05 | H205 | sing | 1.09Å | 1.10Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C06 | H106 | sing | 1.09Å | 1.10Å | |
| C06 | H206 | sing | 1.09Å | 1.10Å | |
| O07 | C06 | sing | 1.43Å | 1.40Å | |
| O07 | HO07 | sing | 0.97Å | 0.95Å | |
| C12 | N02 | sing | 1.35Å | 1.46Å | |
| O13 | C12 | doub | 1.21Å | 1.20Å | |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C14 | H114 | sing | 1.09Å | 1.10Å | |
| C14 | H214 | sing | 1.09Å | 1.10Å | |
| O15 | C14 | sing | 1.43Å | 1.39Å | |
| P16 | O15 | sing | 1.61Å | 1.65Å | |
| P16 | O19 | doub | 1.48Å | 1.46Å | |
| O17 | P16 | sing | 1.61Å | 1.63Å | |
| O18 | P16 | sing | 1.61Å | 1.72Å | |
| O17 | H13 | sing | 0.97Å | 0.95Å | |
| O18 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| HO01 | O01 | N02 | 109.5° | 114.0° |
| C03 | N02 | O01 | 117.9° | 120.0° |
| N02 | C03 | H103 | 107.2° | 109.5° |
| N02 | C03 | H203 | 107.2° | 109.5° |
| N02 | C03 | C04 | 116.6° | 109.5° |
| C03 | N02 | C12 | 120.7° | 120.0° |
| O01 | N02 | C12 | 120.9° | 120.0° |
| H103 | C03 | H203 | 111.7° | 109.5° |
| H103 | C03 | C04 | 107.2° | 109.5° |
| H203 | C03 | C04 | 107.2° | 109.5° |
| C03 | C04 | H104 | 106.1° | 109.5° |
| C03 | C04 | H204 | 106.2° | 109.5° |
| C03 | C04 | C05 | 119.8° | 109.4° |
| H104 | C04 | H204 | 112.6° | 109.5° |
| H104 | C04 | C05 | 106.2° | 109.5° |
| H204 | C04 | C05 | 106.1° | 109.4° |
| C04 | C05 | H105 | 107.4° | 109.5° |
| C04 | C05 | H205 | 107.4° | 109.5° |
| C04 | C05 | C06 | 115.7° | 109.5° |
| H105 | C05 | H205 | 111.4° | 109.4° |
| H105 | C05 | C06 | 107.4° | 109.5° |
| H205 | C05 | C06 | 107.4° | 109.4° |
| C05 | C06 | H106 | 106.5° | 109.4° |
| C05 | C06 | H206 | 106.5° | 109.4° |
| C05 | C06 | O07 | 118.8° | 109.5° |
| H106 | C06 | H206 | 112.3° | 109.5° |
| H106 | C06 | O07 | 106.5° | 109.5° |
| H206 | C06 | O07 | 106.5° | 109.5° |
| C06 | O07 | HO07 | 109.5° | 114.0° |
| N02 | C12 | O13 | 119.0° | 120.0° |
| N02 | C12 | C14 | 116.5° | 120.0° |
| O13 | C12 | C14 | 119.5° | 120.0° |
| C12 | C14 | H114 | 108.1° | 109.5° |
| C12 | C14 | H214 | 108.1° | 109.5° |
| C12 | C14 | O15 | 113.8° | 109.5° |
| H114 | C14 | H214 | 110.8° | 109.5° |
| H114 | C14 | O15 | 108.0° | 109.5° |
| H214 | C14 | O15 | 108.0° | 109.4° |
| C14 | O15 | P16 | 122.8° | 123.0° |
| O15 | P16 | O19 | 110.7° | 109.5° |
| O15 | P16 | O17 | 106.8° | 109.5° |
| O15 | P16 | O18 | 107.8° | 109.5° |
| O19 | P16 | O17 | 110.9° | 109.5° |
| O19 | P16 | O18 | 108.4° | 109.5° |
| O17 | P16 | O18 | 112.2° | 109.5° |
| P16 | O17 | H13 | 109.5° | 114.0° |
| P16 | O18 | H14 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| HO01 | O01 | N02 | C03 | 168.5° | 180.0° |
| HO01 | O01 | N02 | C12 | 3.7° | 0.0° |
| C03 | N02 | O01 | C12 | 172.3° | 180.0° |
| N02 | C03 | H103 | H203 | 117.1° | 120.0° |
| N02 | C03 | H103 | C04 | 125.8° | 120.0° |
| N02 | C03 | H203 | C04 | 125.8° | 120.0° |
| N02 | C03 | C04 | H104 | 93.8° | 60.0° |
| N02 | C03 | C04 | H204 | 26.2° | 60.0° |
| N02 | C03 | C04 | C05 | 146.2° | 180.0° |
| C03 | N02 | C12 | O13 | 163.9° | 0.0° |
| C03 | N02 | C12 | C14 | 8.9° | 180.0° |
| O01 | N02 | C03 | H103 | 179.5° | 15.0° |
| O01 | N02 | C03 | H203 | 59.5° | 135.0° |
| O01 | N02 | C03 | C04 | 60.5° | 105.0° |
| O01 | N02 | C12 | O13 | 8.2° | 180.0° |
| O01 | N02 | C12 | C14 | 163.2° | 0.0° |
| H103 | C03 | H203 | C04 | 117.1° | 120.1° |
| H103 | C03 | C04 | H104 | 146.2° | 180.0° |
| H103 | C03 | C04 | H204 | 93.8° | 60.0° |
| H103 | C03 | C04 | C05 | 26.2° | 59.9° |
| H103 | C03 | N02 | C12 | 8.2° | 165.0° |
| H203 | C03 | C04 | H104 | 26.1° | 60.0° |
| H203 | C03 | C04 | H204 | 146.2° | 180.0° |
| H203 | C03 | C04 | C05 | 93.9° | 60.1° |
| H203 | C03 | N02 | C12 | 128.2° | 45.0° |
| C03 | C04 | H104 | H204 | 115.8° | 120.0° |
| C03 | C04 | H104 | C05 | 128.5° | 120.0° |
| C03 | C04 | H204 | C05 | 128.5° | 119.9° |
| C03 | C04 | C05 | H105 | 40.3° | 60.0° |
| C03 | C04 | C05 | H205 | 79.7° | 60.0° |
| C03 | C04 | C05 | C06 | 160.3° | 180.0° |
| C04 | C03 | N02 | C12 | 111.8° | 75.0° |
| H104 | C04 | H204 | C05 | 115.8° | 120.0° |
| H104 | C04 | C05 | H105 | 160.3° | 180.0° |
| H104 | C04 | C05 | H205 | 40.3° | 60.0° |
| H104 | C04 | C05 | C06 | 79.7° | 59.9° |
| H204 | C04 | C05 | H105 | 79.7° | 60.0° |
| H204 | C04 | C05 | H205 | 160.3° | 180.0° |
| H204 | C04 | C05 | C06 | 40.3° | 60.0° |
| C04 | C05 | H105 | H205 | 117.4° | 120.0° |
| C04 | C05 | H105 | C06 | 125.2° | 120.0° |
| C04 | C05 | H205 | C06 | 125.2° | 120.0° |
| C04 | C05 | C06 | H106 | 1.4° | 60.0° |
| C04 | C05 | C06 | H206 | 121.4° | 60.0° |
| C04 | C05 | C06 | O07 | 118.6° | 180.0° |
| H105 | C05 | H205 | C06 | 117.4° | 119.9° |
| H105 | C05 | C06 | H106 | 118.6° | 179.9° |
| H105 | C05 | C06 | H206 | 1.4° | 60.1° |
| H105 | C05 | C06 | O07 | 121.4° | 60.0° |
| H205 | C05 | C06 | H106 | 121.5° | 60.0° |
| H205 | C05 | C06 | H206 | 118.6° | 180.0° |
| H205 | C05 | C06 | O07 | 1.5° | 60.0° |
| C05 | C06 | H106 | H206 | 116.1° | 120.0° |
| C05 | C06 | H106 | O07 | 127.7° | 120.0° |
| C05 | C06 | H206 | O07 | 127.7° | 120.0° |
| C05 | C06 | O07 | HO07 | 180.0° | 180.0° |
| H106 | C06 | H206 | O07 | 116.2° | 120.0° |
| H106 | C06 | O07 | HO07 | 60.0° | 60.0° |
| H206 | C06 | O07 | HO07 | 60.0° | 60.1° |
| N02 | C12 | O13 | C14 | 154.2° | 180.0° |
| N02 | C12 | C14 | H114 | 166.5° | 60.0° |
| N02 | C12 | C14 | H214 | 46.5° | 60.0° |
| N02 | C12 | C14 | O15 | 73.5° | 180.0° |
| O13 | C12 | C14 | H114 | 38.7° | 120.0° |
| O13 | C12 | C14 | H214 | 158.7° | 120.0° |
| O13 | C12 | C14 | O15 | 81.3° | 0.0° |
| C12 | C14 | H114 | H214 | 118.2° | 120.0° |
| C12 | C14 | H114 | O15 | 123.6° | 120.0° |
| C12 | C14 | H214 | O15 | 123.6° | 120.0° |
| C12 | C14 | O15 | P16 | 168.7° | 180.0° |
| H114 | C14 | H214 | O15 | 118.2° | 120.0° |
| H114 | C14 | O15 | P16 | 71.3° | 59.9° |
| H214 | C14 | O15 | P16 | 48.7° | 60.1° |
| C14 | O15 | P16 | O19 | 20.0° | 55.0° |
| C14 | O15 | P16 | O17 | 100.8° | 175.0° |
| C14 | O15 | P16 | O18 | 138.4° | 65.0° |
| O15 | P16 | O19 | O17 | 118.4° | 120.0° |
| O15 | P16 | O19 | O18 | 118.0° | 120.0° |
| O15 | P16 | O17 | O18 | 117.9° | 120.0° |
| O15 | P16 | O17 | H13 | 120.7° | 180.0° |
| O15 | P16 | O18 | H14 | 119.9° | 60.0° |
| O19 | P16 | O17 | O18 | 121.4° | 120.0° |
| O19 | P16 | O17 | H13 | 0.0° | 60.1° |
| O19 | P16 | O18 | H14 | 0.0° | 179.9° |
| O17 | P16 | O18 | H14 | 122.8° | 60.1° |
| O18 | P16 | O17 | H13 | 121.4° | 59.9° |
