TS1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.30Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.30Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| N1 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.37Å | 1.46Å | Aromatic |
| C8 | N7 | sing | 1.37Å | 1.30Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.45Å | Aromatic |
| C9 | N5 | sing | 1.40Å | 1.32Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| N7 | C10 | sing | 1.46Å | 1.46Å | |
| N7 | C6 | sing | 1.35Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.48Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | O19 | sing | 1.43Å | 1.42Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | O21 | sing | 1.43Å | 1.39Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | O23 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| C14 | O26 | sing | 1.43Å | 1.44Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C6 | O6 | doub | 1.22Å | 1.27Å | |
| C6 | N5 | sing | 1.35Å | 1.35Å | Aromatic |
| N5 | C15 | sing | 1.46Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.64Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | O27 | sing | 1.43Å | 1.50Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| O27 | P | sing | 1.61Å | 1.64Å | |
| P | O33 | sing | 1.61Å | 1.54Å | |
| P | O31 | sing | 1.61Å | 1.49Å | |
| P | O32 | doub | 1.48Å | 1.47Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 119.5° | 119.3° |
| O2 | C2 | N1 | 117.2° | 119.4° |
| N3 | C2 | N1 | 123.3° | 121.3° |
| C2 | N3 | C4 | 125.7° | 120.5° |
| C2 | N3 | H3 | 117.2° | 119.7° |
| C2 | N1 | C8 | 116.5° | 120.3° |
| C2 | N1 | H1 | 121.7° | 119.9° |
| C4 | N3 | H3 | 117.1° | 119.7° |
| N3 | C4 | C9 | 117.6° | 119.4° |
| N3 | C4 | O4 | 119.3° | 120.3° |
| C8 | N1 | H1 | 121.8° | 119.8° |
| N1 | C8 | C9 | 122.2° | 119.3° |
| N1 | C8 | N7 | 127.6° | 133.2° |
| C9 | C8 | N7 | 110.2° | 107.5° |
| C8 | C9 | C4 | 114.7° | 119.2° |
| C8 | C9 | N5 | 106.8° | 107.1° |
| C8 | N7 | C10 | 137.4° | 125.6° |
| C8 | N7 | C6 | 101.8° | 108.8° |
| C4 | C9 | N5 | 138.5° | 133.7° |
| C9 | C4 | O4 | 123.1° | 120.3° |
| C9 | N5 | C6 | 102.9° | 107.6° |
| C9 | N5 | C15 | 127.2° | 126.1° |
| C10 | N7 | C6 | 120.8° | 125.7° |
| N7 | C10 | C11 | 122.5° | 109.5° |
| N7 | C10 | H101 | 107.6° | 109.4° |
| N7 | C10 | H102 | 107.6° | 109.6° |
| N7 | C6 | O6 | 117.1° | 125.5° |
| N7 | C6 | N5 | 118.3° | 109.0° |
| C11 | C10 | H101 | 107.5° | 109.5° |
| C11 | C10 | H102 | 107.6° | 109.4° |
| C10 | C11 | C12 | 110.6° | 109.5° |
| C10 | C11 | O19 | 116.8° | 109.4° |
| C10 | C11 | H11 | 107.1° | 109.4° |
| H101 | C10 | H102 | 102.2° | 109.4° |
| C12 | C11 | O19 | 107.9° | 109.5° |
| C12 | C11 | H11 | 107.0° | 109.5° |
| C11 | C12 | C13 | 123.8° | 109.5° |
| C11 | C12 | O21 | 96.9° | 109.5° |
| C11 | C12 | H12 | 110.2° | 109.5° |
| O19 | C11 | H11 | 107.1° | 109.5° |
| C11 | O19 | H19 | 116.8° | 106.9° |
| C13 | C12 | O21 | 104.1° | 109.4° |
| C13 | C12 | H12 | 110.1° | 109.5° |
| C12 | C13 | C14 | 110.1° | 109.5° |
| C12 | C13 | O23 | 110.7° | 109.4° |
| C12 | C13 | H13 | 108.0° | 109.5° |
| O21 | C12 | H12 | 110.2° | 109.5° |
| C12 | O21 | H21 | 96.9° | 106.8° |
| C14 | C13 | O23 | 112.0° | 109.4° |
| C14 | C13 | H13 | 108.0° | 109.5° |
| C13 | C14 | O26 | 112.8° | 109.5° |
| C13 | C14 | H141 | 111.0° | 109.4° |
| C13 | C14 | H142 | 111.0° | 109.4° |
| O23 | C13 | H13 | 108.0° | 109.4° |
| C13 | O23 | H23 | 110.7° | 106.8° |
| O26 | C14 | H141 | 111.0° | 109.5° |
| O26 | C14 | H142 | 111.0° | 109.5° |
| C14 | O26 | H26 | 112.8° | 106.8° |
| H141 | C14 | H142 | 99.3° | 109.5° |
| O6 | C6 | N5 | 124.6° | 125.5° |
| C6 | N5 | C15 | 130.0° | 126.3° |
| N5 | C15 | C16 | 113.4° | 109.5° |
| N5 | C15 | H151 | 110.8° | 109.6° |
| N5 | C15 | H152 | 110.8° | 109.4° |
| C16 | C15 | H151 | 110.8° | 109.4° |
| C16 | C15 | H152 | 110.8° | 109.4° |
| C15 | C16 | C17 | 102.6° | 109.5° |
| C15 | C16 | H161 | 114.8° | 109.4° |
| C15 | C16 | H162 | 114.8° | 109.5° |
| H151 | C15 | H152 | 99.5° | 109.4° |
| C17 | C16 | H161 | 114.8° | 109.5° |
| C17 | C16 | H162 | 114.8° | 109.5° |
| C16 | C17 | C18 | 139.0° | 109.5° |
| C16 | C17 | H171 | 102.2° | 109.5° |
| C16 | C17 | H172 | 102.2° | 109.5° |
| H161 | C16 | H162 | 95.7° | 109.5° |
| C18 | C17 | H171 | 102.2° | 109.5° |
| C18 | C17 | H172 | 102.2° | 109.4° |
| C17 | C18 | O27 | 138.7° | 109.4° |
| C17 | C18 | H181 | 102.2° | 109.4° |
| C17 | C18 | H182 | 102.3° | 109.4° |
| H171 | C17 | H172 | 105.9° | 109.4° |
| O27 | C18 | H181 | 102.3° | 109.5° |
| O27 | C18 | H182 | 102.3° | 109.5° |
| C18 | O27 | P | 155.8° | 106.8° |
| H181 | C18 | H182 | 105.9° | 109.5° |
| O27 | P | O33 | 97.6° | 109.5° |
| O27 | P | O31 | 98.7° | 109.5° |
| O27 | P | O32 | 104.0° | 109.5° |
| O33 | P | O31 | 121.4° | 109.5° |
| O33 | P | O32 | 114.2° | 109.5° |
| P | O33 | H33 | 97.6° | 106.8° |
| O31 | P | O32 | 115.6° | 109.5° |
| P | O31 | H31 | 98.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 178.9° | 180.0° |
| O2 | C2 | N3 | C4 | 178.9° | 179.8° |
| O2 | C2 | N3 | H3 | 1.1° | 0.0° |
| O2 | C2 | N1 | C8 | 178.1° | 180.0° |
| O2 | C2 | N1 | H1 | 1.9° | 0.0° |
| C2 | N3 | C4 | H3 | 180.0° | 179.8° |
| N3 | C2 | N1 | C8 | 0.8° | 0.0° |
| N3 | C2 | N1 | H1 | 179.2° | 180.0° |
| C2 | N3 | C4 | C9 | 0.7° | 0.3° |
| C2 | N3 | C4 | O4 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.2° |
| N1 | C2 | N3 | H3 | 180.0° | 180.0° |
| C2 | N1 | C8 | H1 | 180.0° | 180.0° |
| C2 | N1 | C8 | C9 | 0.9° | 0.0° |
| C2 | N1 | C8 | N7 | 180.0° | 179.5° |
| N3 | C4 | C9 | C8 | 0.6° | 0.3° |
| N3 | C4 | C9 | O4 | 179.2° | 179.6° |
| N3 | C4 | C9 | N5 | 179.4° | 179.9° |
| H3 | N3 | C4 | C9 | 179.2° | 179.9° |
| H3 | N3 | C4 | O4 | 0.0° | 0.3° |
| N1 | C8 | C9 | N7 | 179.2° | 179.7° |
| N1 | C8 | C9 | C4 | 0.2° | 0.1° |
| N1 | C8 | C9 | N5 | 179.0° | 180.0° |
| N1 | C8 | N7 | C10 | 1.0° | 0.2° |
| N1 | C8 | N7 | C6 | 178.6° | 180.0° |
| H1 | N1 | C8 | C9 | 179.1° | 180.0° |
| H1 | N1 | C8 | N7 | 0.0° | 0.5° |
| C8 | C9 | C4 | N5 | 178.8° | 179.8° |
| C8 | C9 | C4 | O4 | 179.8° | 179.9° |
| C9 | C8 | N7 | C10 | 179.8° | 179.9° |
| C9 | C8 | N7 | C6 | 0.6° | 0.4° |
| C8 | C9 | N5 | C6 | 0.2° | 0.2° |
| C8 | C9 | N5 | C15 | 179.1° | 179.8° |
| N7 | C8 | C9 | C4 | 179.4° | 179.8° |
| N7 | C8 | C9 | N5 | 0.2° | 0.4° |
| C8 | N7 | C10 | C6 | 179.5° | 179.7° |
| C8 | N7 | C10 | C11 | 12.6° | 90.3° |
| C8 | N7 | C10 | H101 | 112.7° | 149.7° |
| C8 | N7 | C10 | H102 | 137.9° | 29.8° |
| C8 | N7 | C6 | O6 | 179.6° | 179.8° |
| C8 | N7 | C6 | N5 | 0.9° | 0.3° |
| C4 | C9 | N5 | C6 | 178.6° | 180.0° |
| C4 | C9 | N5 | C15 | 0.3° | 0.0° |
| N5 | C9 | C4 | O4 | 1.4° | 0.3° |
| C9 | N5 | C6 | N7 | 0.7° | 0.0° |
| C9 | N5 | C6 | O6 | 179.4° | 180.0° |
| C9 | N5 | C6 | C15 | 178.8° | 180.0° |
| C9 | N5 | C15 | C16 | 79.3° | 90.0° |
| C9 | N5 | C15 | H151 | 155.4° | 30.0° |
| C9 | N5 | C15 | H152 | 46.0° | 150.0° |
| N7 | C10 | C11 | H101 | 125.3° | 120.0° |
| N7 | C10 | C11 | H102 | 125.3° | 120.1° |
| N7 | C10 | H101 | H102 | 113.1° | 120.0° |
| N7 | C10 | C11 | C12 | 166.2° | 180.0° |
| N7 | C10 | C11 | O19 | 42.4° | 60.0° |
| N7 | C10 | C11 | H11 | 77.5° | 60.0° |
| C10 | N7 | C6 | O6 | 0.7° | 0.0° |
| C10 | N7 | C6 | N5 | 179.5° | 180.0° |
| C6 | N7 | C10 | C11 | 166.9° | 90.0° |
| C6 | N7 | C10 | H101 | 67.8° | 30.0° |
| C6 | N7 | C10 | H102 | 41.6° | 149.9° |
| N7 | C6 | O6 | N5 | 178.7° | 180.0° |
| N7 | C6 | N5 | C15 | 179.6° | 180.0° |
| C11 | C10 | H101 | H102 | 113.1° | 119.9° |
| C10 | C11 | C12 | O19 | 128.8° | 120.0° |
| C10 | C11 | C12 | H11 | 116.3° | 120.0° |
| C10 | C11 | O19 | H11 | 119.9° | 119.9° |
| C10 | C11 | C12 | C13 | 9.1° | 180.0° |
| C10 | C11 | C12 | O21 | 121.2° | 60.0° |
| C10 | C11 | C12 | H12 | 124.3° | 60.0° |
| C10 | C11 | O19 | H19 | 180.0° | 60.0° |
| H101 | C10 | C11 | C12 | 68.5° | 60.0° |
| H101 | C10 | C11 | O19 | 167.7° | 180.0° |
| H101 | C10 | C11 | H11 | 47.8° | 60.0° |
| H102 | C10 | C11 | C12 | 41.0° | 59.9° |
| H102 | C10 | C11 | O19 | 82.8° | 60.1° |
| H102 | C10 | C11 | H11 | 157.2° | 179.9° |
| C12 | C11 | O19 | H11 | 114.9° | 120.1° |
| C11 | C12 | C13 | O21 | 108.5° | 120.0° |
| C11 | C12 | C13 | H12 | 133.4° | 120.0° |
| C11 | C12 | O21 | H12 | 114.5° | 120.0° |
| C11 | C12 | C13 | C14 | 155.8° | 180.0° |
| C11 | C12 | C13 | O23 | 79.9° | 60.0° |
| C11 | C12 | C13 | H13 | 38.1° | 59.9° |
| C11 | C12 | O21 | H21 | 180.0° | 60.0° |
| C12 | C11 | O19 | H19 | 54.8° | 60.0° |
| O19 | C11 | C12 | C13 | 137.9° | 60.0° |
| O19 | C11 | C12 | O21 | 110.0° | 59.9° |
| O19 | C11 | C12 | H12 | 4.5° | 180.0° |
| H11 | C11 | C12 | C13 | 107.2° | 60.1° |
| H11 | C11 | C12 | O21 | 4.9° | 180.0° |
| H11 | C11 | C12 | H12 | 119.4° | 59.9° |
| H11 | C11 | O19 | H19 | 60.1° | 179.9° |
| C13 | C12 | O21 | H12 | 118.0° | 120.0° |
| C12 | C13 | C14 | O23 | 123.6° | 120.0° |
| C12 | C13 | C14 | H13 | 117.7° | 120.1° |
| C12 | C13 | O23 | H13 | 118.0° | 120.0° |
| C12 | C13 | C14 | O26 | 37.7° | 180.0° |
| C12 | C13 | C14 | H141 | 87.6° | 59.9° |
| C12 | C13 | C14 | H142 | 163.0° | 60.1° |
| C12 | C13 | O23 | H23 | 180.0° | 60.0° |
| C13 | C12 | O21 | H21 | 52.5° | 59.9° |
| O21 | C12 | C13 | C14 | 47.3° | 60.1° |
| O21 | C12 | C13 | O23 | 171.6° | 180.0° |
| O21 | C12 | C13 | H13 | 70.4° | 60.0° |
| H12 | C12 | C13 | C14 | 70.8° | 60.0° |
| H12 | C12 | C13 | O23 | 53.6° | 60.0° |
| H12 | C12 | C13 | H13 | 171.5° | 180.0° |
| H12 | C12 | O21 | H21 | 65.5° | 179.9° |
| C14 | C13 | O23 | H13 | 118.7° | 120.0° |
| C13 | C14 | O26 | H141 | 125.3° | 120.0° |
| C13 | C14 | O26 | H142 | 125.3° | 119.9° |
| C13 | C14 | H141 | H142 | 116.9° | 119.9° |
| C13 | C14 | O26 | H26 | 180.0° | 180.0° |
| C14 | C13 | O23 | H23 | 56.7° | 60.0° |
| O23 | C13 | C14 | O26 | 85.9° | 60.0° |
| O23 | C13 | C14 | H141 | 148.8° | 60.0° |
| O23 | C13 | C14 | H142 | 39.3° | 180.0° |
| H13 | C13 | C14 | O26 | 155.4° | 59.9° |
| H13 | C13 | C14 | H141 | 30.1° | 180.0° |
| H13 | C13 | C14 | H142 | 79.4° | 60.0° |
| H13 | C13 | O23 | H23 | 62.0° | 180.0° |
| O26 | C14 | H141 | H142 | 116.8° | 120.0° |
| H141 | C14 | O26 | H26 | 54.8° | 60.0° |
| H142 | C14 | O26 | H26 | 54.7° | 60.0° |
| O6 | C6 | N5 | C15 | 1.7° | 0.0° |
| C6 | N5 | C15 | C16 | 99.3° | 89.9° |
| C6 | N5 | C15 | H151 | 26.0° | 150.0° |
| C6 | N5 | C15 | H152 | 135.4° | 30.0° |
| N5 | C15 | C16 | H151 | 125.3° | 120.1° |
| N5 | C15 | C16 | H152 | 125.3° | 120.0° |
| N5 | C15 | H151 | H152 | 116.6° | 120.0° |
| N5 | C15 | C16 | C17 | 161.5° | 179.9° |
| N5 | C15 | C16 | H161 | 73.2° | 60.0° |
| N5 | C15 | C16 | H162 | 36.3° | 60.0° |
| C16 | C15 | H151 | H152 | 116.6° | 119.9° |
| C15 | C16 | C17 | H161 | 125.2° | 119.9° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 120.7° | 120.0° |
| C15 | C16 | C17 | C18 | 36.7° | 180.0° |
| C15 | C16 | C17 | H171 | 162.0° | 60.0° |
| C15 | C16 | C17 | H172 | 88.5° | 60.0° |
| H151 | C15 | C16 | C17 | 36.2° | 59.9° |
| H151 | C15 | C16 | H161 | 161.5° | 179.9° |
| H151 | C15 | C16 | H162 | 89.0° | 60.1° |
| H152 | C15 | C16 | C17 | 73.2° | 60.0° |
| H152 | C15 | C16 | H161 | 52.0° | 60.0° |
| H152 | C15 | C16 | H162 | 161.6° | 180.0° |
| C17 | C16 | H161 | H162 | 120.7° | 120.1° |
| C16 | C17 | C18 | H171 | 125.3° | 120.1° |
| C16 | C17 | C18 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 106.6° | 120.0° |
| C16 | C17 | C18 | O27 | 141.9° | 180.0° |
| C16 | C17 | C18 | H181 | 16.6° | 60.0° |
| C16 | C17 | C18 | H182 | 92.9° | 60.0° |
| H161 | C16 | C17 | C18 | 88.5° | 60.1° |
| H161 | C16 | C17 | H171 | 36.8° | 179.9° |
| H161 | C16 | C17 | H172 | 146.2° | 59.9° |
| H162 | C16 | C17 | C18 | 162.0° | 60.0° |
| H162 | C16 | C17 | H171 | 72.7° | 60.0° |
| H162 | C16 | C17 | H172 | 36.7° | 180.0° |
| C18 | C17 | H171 | H172 | 106.6° | 119.9° |
| C17 | C18 | O27 | H181 | 125.3° | 119.9° |
| C17 | C18 | O27 | H182 | 125.2° | 120.0° |
| C17 | C18 | H181 | H182 | 106.7° | 120.0° |
| C17 | C18 | O27 | P | 16.6° | 180.0° |
| H171 | C17 | C18 | O27 | 92.8° | 60.0° |
| H171 | C17 | C18 | H181 | 141.9° | 179.9° |
| H171 | C17 | C18 | H182 | 32.4° | 60.1° |
| H172 | C17 | C18 | O27 | 16.7° | 60.0° |
| H172 | C17 | C18 | H181 | 108.6° | 60.0° |
| H172 | C17 | C18 | H182 | 141.9° | 180.0° |
| O27 | C18 | H181 | H182 | 106.7° | 120.1° |
| C18 | O27 | P | O33 | 33.2° | 180.0° |
| C18 | O27 | P | O31 | 90.2° | 60.0° |
| C18 | O27 | P | O32 | 150.6° | 60.0° |
| H181 | C18 | O27 | P | 141.9° | 60.1° |
| H182 | C18 | O27 | P | 108.6° | 60.0° |
| O27 | P | O33 | O31 | 105.0° | 120.0° |
| O27 | P | O33 | O32 | 109.1° | 120.0° |
| O27 | P | O31 | O32 | 110.1° | 120.0° |
| O27 | P | O33 | H33 | 180.0° | 180.0° |
| O27 | P | O31 | H31 | 180.0° | 60.1° |
| O33 | P | O31 | O32 | 145.5° | 120.0° |
| O33 | P | O31 | H31 | 75.6° | 60.0° |
| O31 | P | O33 | H33 | 75.0° | 60.0° |
| O32 | P | O33 | H33 | 70.9° | 60.0° |
| O32 | P | O31 | H31 | 69.9° | 180.0° |
