T1P
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O33 | P | sing | 1.61Å | 1.52Å | |
O33 | H33 | sing | 0.97Å | 0.95Å | |
P | O31 | sing | 1.61Å | 1.49Å | |
P | O32 | doub | 1.48Å | 1.48Å | |
P | O27 | sing | 1.61Å | 1.63Å | |
O31 | H31 | sing | 0.97Å | 0.95Å | |
O27 | C17 | sing | 1.43Å | 1.44Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C17 | H171 | sing | 1.09Å | 1.11Å | |
C17 | H172 | sing | 1.09Å | 1.11Å | |
C16 | C15 | sing | 1.53Å | 1.51Å | |
C16 | H161 | sing | 1.09Å | 1.12Å | |
C16 | H162 | sing | 1.09Å | 1.12Å | |
C15 | N5 | sing | 1.46Å | 1.44Å | |
C15 | H151 | sing | 1.09Å | 1.12Å | |
C15 | H152 | sing | 1.09Å | 1.11Å | |
N5 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
N5 | C9 | sing | 1.40Å | 1.31Å | Aromatic |
C6 | O6 | doub | 1.22Å | 1.28Å | |
C6 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
C9 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
C9 | C8 | doub | 1.37Å | 1.46Å | Aromatic |
C4 | O4 | doub | 1.22Å | 1.24Å | |
C4 | N3 | sing | 1.35Å | 1.32Å | Aromatic |
N3 | C2 | sing | 1.34Å | 1.34Å | Aromatic |
N3 | H3 | sing | 0.97Å | 1.02Å | |
C2 | O2 | doub | 1.22Å | 1.25Å | |
C2 | N1 | sing | 1.35Å | 1.32Å | Aromatic |
C8 | N1 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | N7 | sing | 1.37Å | 1.32Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.02Å | |
N7 | C10 | sing | 1.46Å | 1.45Å | |
C10 | C11 | sing | 1.53Å | 1.51Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
C11 | O19 | sing | 1.43Å | 1.42Å | |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C11 | H11 | sing | 1.09Å | 1.11Å | |
O19 | H19 | sing | 0.97Å | 0.95Å | |
C12 | O21 | sing | 1.43Å | 1.41Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C12 | H12 | sing | 1.09Å | 1.11Å | |
O21 | H21 | sing | 0.97Å | 0.95Å | |
C13 | O23 | sing | 1.43Å | 1.42Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C13 | H13 | sing | 1.09Å | 1.12Å | |
O23 | H23 | sing | 0.97Å | 0.95Å | |
C14 | O26 | sing | 1.43Å | 1.42Å | |
C14 | H141 | sing | 1.09Å | 1.11Å | |
C14 | H142 | sing | 1.09Å | 1.12Å | |
O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
P | O33 | H33 | 115.5° | 106.9° |
O33 | P | O31 | 115.5° | 109.4° |
O33 | P | O32 | 116.4° | 109.5° |
O33 | P | O27 | 103.2° | 109.4° |
O31 | P | O32 | 115.2° | 109.5° |
O31 | P | O27 | 102.8° | 109.5° |
P | O31 | H31 | 115.5° | 106.8° |
O32 | P | O27 | 100.4° | 109.5° |
P | O27 | C17 | 120.4° | 106.8° |
O27 | C17 | C16 | 110.4° | 109.5° |
O27 | C17 | H171 | 111.9° | 109.4° |
O27 | C17 | H172 | 111.9° | 109.5° |
C16 | C17 | H171 | 111.8° | 109.5° |
C16 | C17 | H172 | 111.9° | 109.5° |
C17 | C16 | C15 | 103.7° | 109.5° |
C17 | C16 | H161 | 114.4° | 109.5° |
C17 | C16 | H162 | 114.4° | 109.5° |
H171 | C17 | H172 | 98.5° | 109.5° |
C15 | C16 | H161 | 114.4° | 109.5° |
C15 | C16 | H162 | 114.4° | 109.5° |
C16 | C15 | N5 | 112.8° | 109.5° |
C16 | C15 | H151 | 111.0° | 109.5° |
C16 | C15 | H152 | 111.0° | 109.5° |
H161 | C16 | H162 | 96.1° | 109.4° |
N5 | C15 | H151 | 111.0° | 109.6° |
N5 | C15 | H152 | 111.0° | 109.4° |
C15 | N5 | C6 | 128.9° | 126.2° |
C15 | N5 | C9 | 127.1° | 126.2° |
H151 | C15 | H152 | 99.4° | 109.4° |
C6 | N5 | C9 | 103.9° | 107.6° |
N5 | C6 | O6 | 122.3° | 125.5° |
N5 | C6 | N7 | 117.9° | 109.0° |
N5 | C9 | C4 | 138.7° | 133.5° |
N5 | C9 | C8 | 106.3° | 107.2° |
O6 | C6 | N7 | 119.9° | 125.5° |
C6 | N7 | C8 | 100.8° | 108.7° |
C6 | N7 | C10 | 124.2° | 125.7° |
C4 | C9 | C8 | 115.0° | 119.3° |
C9 | C4 | O4 | 120.7° | 120.4° |
C9 | C4 | N3 | 118.9° | 119.2° |
C9 | C8 | N1 | 120.1° | 119.3° |
C9 | C8 | N7 | 111.2° | 107.5° |
O4 | C4 | N3 | 120.4° | 120.3° |
C4 | N3 | C2 | 124.1° | 120.6° |
C4 | N3 | H3 | 118.0° | 119.7° |
C2 | N3 | H3 | 118.0° | 119.7° |
N3 | C2 | O2 | 120.8° | 119.3° |
N3 | C2 | N1 | 122.5° | 121.3° |
O2 | C2 | N1 | 116.8° | 119.4° |
C2 | N1 | C8 | 119.5° | 120.3° |
C2 | N1 | H1 | 120.3° | 119.9° |
N1 | C8 | N7 | 128.7° | 133.2° |
C8 | N1 | H1 | 120.2° | 119.8° |
C8 | N7 | C10 | 135.0° | 125.6° |
N7 | C10 | C11 | 118.5° | 109.4° |
N7 | C10 | H101 | 109.0° | 109.4° |
N7 | C10 | H102 | 108.9° | 109.6° |
C11 | C10 | H101 | 108.9° | 109.5° |
C11 | C10 | H102 | 109.0° | 109.5° |
C10 | C11 | O19 | 116.3° | 109.5° |
C10 | C11 | C12 | 113.2° | 109.4° |
C10 | C11 | H11 | 106.4° | 109.5° |
H101 | C10 | H102 | 101.1° | 109.4° |
O19 | C11 | C12 | 107.7° | 109.5° |
O19 | C11 | H11 | 106.4° | 109.6° |
C11 | O19 | H19 | 116.3° | 106.8° |
C12 | C11 | H11 | 106.3° | 109.4° |
C11 | C12 | O21 | 100.1° | 109.5° |
C11 | C12 | C13 | 120.5° | 109.5° |
C11 | C12 | H12 | 108.5° | 109.5° |
O21 | C12 | C13 | 109.9° | 109.4° |
O21 | C12 | H12 | 108.5° | 109.5° |
C12 | O21 | H21 | 100.1° | 106.8° |
C13 | C12 | H12 | 108.6° | 109.5° |
C12 | C13 | O23 | 113.7° | 109.4° |
C12 | C13 | C14 | 108.6° | 109.5° |
C12 | C13 | H13 | 109.1° | 109.5° |
O23 | C13 | C14 | 107.0° | 109.4° |
O23 | C13 | H13 | 109.2° | 109.5° |
C13 | O23 | H23 | 113.6° | 106.8° |
C14 | C13 | H13 | 109.1° | 109.5° |
C13 | C14 | O26 | 109.8° | 109.5° |
C13 | C14 | H141 | 112.1° | 109.5° |
C13 | C14 | H142 | 112.1° | 109.5° |
O26 | C14 | H141 | 112.1° | 109.4° |
O26 | C14 | H142 | 112.1° | 109.5° |
C14 | O26 | H26 | 109.8° | 106.8° |
H141 | C14 | H142 | 98.3° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O33 | P | O31 | O32 | 140.4° | 120.0° |
O33 | P | O31 | O27 | 111.5° | 119.9° |
O33 | P | O32 | O27 | 110.5° | 120.0° |
O33 | P | O31 | H31 | 180.0° | 60.0° |
O33 | P | O27 | C17 | 79.0° | 60.0° |
H33 | O33 | P | O31 | 180.0° | 60.0° |
H33 | O33 | P | O32 | 40.1° | 180.0° |
H33 | O33 | P | O27 | 68.8° | 60.0° |
O31 | P | O32 | O27 | 109.6° | 120.0° |
O31 | P | O27 | C17 | 160.6° | 180.0° |
O32 | P | O31 | H31 | 39.7° | 60.0° |
O32 | P | O27 | C17 | 41.5° | 60.0° |
O27 | P | O31 | H31 | 68.5° | 179.9° |
P | O27 | C17 | C16 | 173.3° | 180.0° |
P | O27 | C17 | H171 | 61.4° | 60.0° |
P | O27 | C17 | H172 | 48.1° | 60.0° |
O27 | C17 | C16 | H171 | 125.3° | 120.0° |
O27 | C17 | C16 | H172 | 125.3° | 120.0° |
O27 | C17 | H171 | H172 | 117.8° | 120.0° |
O27 | C17 | C16 | C15 | 67.0° | 180.0° |
O27 | C17 | C16 | H161 | 58.2° | 60.0° |
O27 | C17 | C16 | H162 | 167.7° | 60.0° |
C16 | C17 | H171 | H172 | 117.8° | 120.0° |
C17 | C16 | C15 | H161 | 125.3° | 120.0° |
C17 | C16 | C15 | H162 | 125.2° | 120.0° |
C17 | C16 | H161 | H162 | 120.3° | 120.0° |
C17 | C16 | C15 | N5 | 170.2° | 179.9° |
C17 | C16 | C15 | H151 | 64.5° | 59.9° |
C17 | C16 | C15 | H152 | 45.0° | 60.0° |
H171 | C17 | C16 | C15 | 167.7° | 60.0° |
H171 | C17 | C16 | H161 | 67.1° | 180.0° |
H171 | C17 | C16 | H162 | 42.4° | 60.0° |
H172 | C17 | C16 | C15 | 58.2° | 60.0° |
H172 | C17 | C16 | H161 | 176.5° | 60.0° |
H172 | C17 | C16 | H162 | 67.0° | 180.0° |
C15 | C16 | H161 | H162 | 120.3° | 120.0° |
C16 | C15 | N5 | H151 | 125.3° | 120.1° |
C16 | C15 | N5 | H152 | 125.2° | 120.0° |
C16 | C15 | H151 | H152 | 116.9° | 119.9° |
C16 | C15 | N5 | C6 | 100.9° | 90.0° |
C16 | C15 | N5 | C9 | 82.5° | 90.0° |
H161 | C16 | C15 | N5 | 45.0° | 59.9° |
H161 | C16 | C15 | H151 | 170.2° | 180.0° |
H161 | C16 | C15 | H152 | 80.3° | 60.0° |
H162 | C16 | C15 | N5 | 64.5° | 60.1° |
H162 | C16 | C15 | H151 | 60.7° | 60.1° |
H162 | C16 | C15 | H152 | 170.2° | 180.0° |
N5 | C15 | H151 | H152 | 116.9° | 120.0° |
C15 | N5 | C6 | C9 | 177.2° | 180.0° |
C15 | N5 | C6 | O6 | 1.5° | 0.0° |
C15 | N5 | C6 | N7 | 176.9° | 180.0° |
C15 | N5 | C9 | C4 | 2.3° | 0.0° |
C15 | N5 | C9 | C8 | 177.3° | 179.7° |
H151 | C15 | N5 | C6 | 133.8° | 149.9° |
H151 | C15 | N5 | C9 | 42.7° | 30.1° |
H152 | C15 | N5 | C6 | 24.3° | 30.0° |
H152 | C15 | N5 | C9 | 152.2° | 150.0° |
N5 | C6 | O6 | N7 | 178.4° | 180.0° |
C6 | N5 | C9 | C4 | 179.5° | 180.0° |
C6 | N5 | C9 | C8 | 0.1° | 0.2° |
N5 | C6 | N7 | C8 | 0.4° | 0.2° |
N5 | C6 | N7 | C10 | 178.7° | 180.0° |
C9 | N5 | C6 | O6 | 178.7° | 180.0° |
C9 | N5 | C6 | N7 | 0.2° | 0.0° |
N5 | C9 | C4 | C8 | 179.5° | 179.7° |
N5 | C9 | C4 | O4 | 0.0° | 0.3° |
N5 | C9 | C4 | N3 | 179.7° | 179.9° |
N5 | C9 | C8 | N1 | 179.7° | 179.9° |
N5 | C9 | C8 | N7 | 0.3° | 0.4° |
O6 | C6 | N7 | C8 | 178.9° | 179.7° |
O6 | C6 | N7 | C10 | 2.8° | 0.0° |
C6 | N7 | C8 | C9 | 0.4° | 0.4° |
C6 | N7 | C8 | N1 | 179.6° | 180.0° |
C6 | N7 | C8 | C10 | 178.0° | 179.7° |
C6 | N7 | C10 | C11 | 173.8° | 90.0° |
C6 | N7 | C10 | H101 | 61.0° | 29.9° |
C6 | N7 | C10 | H102 | 48.5° | 149.9° |
C9 | C4 | O4 | N3 | 179.7° | 179.6° |
C9 | C4 | N3 | C2 | 0.2° | 0.4° |
C9 | C4 | N3 | H3 | 179.8° | 179.9° |
C4 | C9 | C8 | N1 | 0.7° | 0.1° |
C4 | C9 | C8 | N7 | 179.3° | 179.8° |
C8 | C9 | C4 | O4 | 179.6° | 180.0° |
C8 | C9 | C4 | N3 | 0.1° | 0.3° |
C9 | C8 | N1 | C2 | 0.9° | 0.0° |
C9 | C8 | N1 | N7 | 180.0° | 179.6° |
C9 | C8 | N1 | H1 | 179.1° | 180.0° |
C9 | C8 | N7 | C10 | 178.5° | 179.9° |
O4 | C4 | N3 | C2 | 179.9° | 180.0° |
O4 | C4 | N3 | H3 | 0.1° | 0.2° |
C4 | N3 | C2 | H3 | 180.0° | 179.8° |
C4 | N3 | C2 | O2 | 179.9° | 179.8° |
C4 | N3 | C2 | N1 | 0.0° | 0.2° |
N3 | C2 | O2 | N1 | 179.9° | 180.0° |
N3 | C2 | N1 | C8 | 0.6° | 0.0° |
N3 | C2 | N1 | H1 | 179.4° | 180.0° |
H3 | N3 | C2 | O2 | 0.1° | 0.0° |
H3 | N3 | C2 | N1 | 180.0° | 180.0° |
O2 | C2 | N1 | C8 | 179.6° | 180.0° |
O2 | C2 | N1 | H1 | 0.4° | 0.0° |
C2 | N1 | C8 | H1 | 180.0° | 180.0° |
C2 | N1 | C8 | N7 | 179.1° | 179.5° |
N1 | C8 | N7 | C10 | 1.5° | 0.3° |
N7 | C8 | N1 | H1 | 0.9° | 0.5° |
C8 | N7 | C10 | C11 | 3.8° | 90.3° |
C8 | N7 | C10 | H101 | 121.4° | 149.8° |
C8 | N7 | C10 | H102 | 129.1° | 29.8° |
N7 | C10 | C11 | H101 | 125.2° | 119.9° |
N7 | C10 | C11 | H102 | 125.3° | 120.1° |
N7 | C10 | H101 | H102 | 114.7° | 120.1° |
N7 | C10 | C11 | O19 | 54.6° | 60.1° |
N7 | C10 | C11 | C12 | 179.9° | 179.9° |
N7 | C10 | C11 | H11 | 63.5° | 60.0° |
C11 | C10 | H101 | H102 | 114.7° | 120.0° |
C10 | C11 | O19 | C12 | 128.2° | 120.0° |
C10 | C11 | O19 | H11 | 118.2° | 120.0° |
C10 | C11 | C12 | H11 | 116.4° | 119.9° |
C10 | C11 | O19 | H19 | 180.0° | 60.0° |
C10 | C11 | C12 | O21 | 118.7° | 60.0° |
C10 | C11 | C12 | C13 | 1.7° | 180.0° |
C10 | C11 | C12 | H12 | 127.7° | 60.0° |
H101 | C10 | C11 | O19 | 179.9° | 180.0° |
H101 | C10 | C11 | C12 | 54.7° | 60.0° |
H101 | C10 | C11 | H11 | 61.7° | 59.9° |
H102 | C10 | C11 | O19 | 70.6° | 60.0° |
H102 | C10 | C11 | C12 | 54.8° | 60.0° |
H102 | C10 | C11 | H11 | 171.2° | 179.9° |
O19 | C11 | C12 | H11 | 113.7° | 120.1° |
O19 | C11 | C12 | O21 | 111.3° | 60.0° |
O19 | C11 | C12 | C13 | 128.2° | 60.0° |
O19 | C11 | C12 | H12 | 2.2° | 180.0° |
C12 | C11 | O19 | H19 | 51.8° | 60.0° |
C11 | C12 | O21 | C13 | 127.8° | 120.0° |
C11 | C12 | O21 | H12 | 113.6° | 120.0° |
C11 | C12 | C13 | H12 | 126.0° | 120.0° |
C11 | C12 | O21 | H21 | 180.0° | 60.0° |
C11 | C12 | C13 | O23 | 73.1° | 60.0° |
C11 | C12 | C13 | C14 | 167.9° | 180.0° |
C11 | C12 | C13 | H13 | 49.0° | 60.0° |
H11 | C11 | O19 | H19 | 61.8° | 180.0° |
H11 | C11 | C12 | O21 | 2.3° | 179.9° |
H11 | C11 | C12 | C13 | 118.1° | 60.1° |
H11 | C11 | C12 | H12 | 115.9° | 59.9° |
O21 | C12 | C13 | H12 | 118.6° | 120.0° |
O21 | C12 | C13 | O23 | 171.4° | 180.0° |
O21 | C12 | C13 | C14 | 52.4° | 60.0° |
O21 | C12 | C13 | H13 | 66.5° | 60.0° |
C13 | C12 | O21 | H21 | 52.1° | 60.0° |
C12 | C13 | O23 | C14 | 119.9° | 120.0° |
C12 | C13 | O23 | H13 | 122.1° | 120.0° |
C12 | C13 | C14 | H13 | 118.9° | 120.0° |
C12 | C13 | O23 | H23 | 180.0° | 60.0° |
C12 | C13 | C14 | O26 | 58.4° | 180.0° |
C12 | C13 | C14 | H141 | 66.9° | 60.0° |
C12 | C13 | C14 | H142 | 176.3° | 60.0° |
H12 | C12 | O21 | H21 | 66.5° | 180.0° |
H12 | C12 | C13 | O23 | 52.9° | 60.0° |
H12 | C12 | C13 | C14 | 66.2° | 60.0° |
H12 | C12 | C13 | H13 | 174.9° | 180.0° |
O23 | C13 | C14 | H13 | 118.0° | 120.0° |
O23 | C13 | C14 | O26 | 64.7° | 60.0° |
O23 | C13 | C14 | H141 | 170.0° | 60.0° |
O23 | C13 | C14 | H142 | 60.5° | 180.0° |
C14 | C13 | O23 | H23 | 60.1° | 60.0° |
C13 | C14 | O26 | H141 | 125.3° | 120.0° |
C13 | C14 | O26 | H142 | 125.3° | 120.0° |
C13 | C14 | H141 | H142 | 118.0° | 120.0° |
C13 | C14 | O26 | H26 | 180.0° | 180.0° |
H13 | C13 | O23 | H23 | 57.9° | 180.0° |
H13 | C13 | C14 | O26 | 177.3° | 60.0° |
H13 | C13 | C14 | H141 | 52.0° | 180.0° |
H13 | C13 | C14 | H142 | 57.5° | 60.0° |
O26 | C14 | H141 | H142 | 118.0° | 120.0° |
H141 | C14 | O26 | H26 | 54.7° | 60.0° |
H142 | C14 | O26 | H26 | 54.7° | 60.0° |