T4P
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O33 | P | sing | 1.61Å | 1.50Å | |
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 | 1.62Å | |
O31 | H31 | sing | 0.97Å | 0.95Å | |
O27 | C17 | sing | 1.43Å | 1.43Å | |
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 | 1.50Å | |
C16 | H161 | sing | 1.09Å | 1.11Å | |
C16 | H162 | sing | 1.09Å | 1.11Å | |
C15 | N5 | sing | 1.46Å | 1.45Å | |
C15 | H151 | sing | 1.09Å | 1.11Å | |
C15 | H152 | sing | 1.09Å | 1.12Å | |
N5 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
N5 | C9 | sing | 1.40Å | 1.32Å | Aromatic |
C6 | O6 | doub | 1.22Å | 1.28Å | |
C6 | N7 | sing | 1.35Å | 1.32Å | Aromatic |
C9 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
C9 | C8 | doub | 1.37Å | 1.47Å | Aromatic |
C4 | O4 | doub | 1.22Å | 1.25Å | |
C4 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
N3 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
N3 | H3 | sing | 0.97Å | 1.02Å | |
C2 | O2 | doub | 1.22Å | 1.25Å | |
C2 | N1 | sing | 1.35Å | 1.33Å | Aromatic |
C8 | N1 | sing | 1.38Å | 1.43Å | Aromatic |
C8 | N7 | sing | 1.37Å | 1.32Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.02Å | |
N7 | C10 | sing | 1.47Å | 1.44Å | |
C10 | C11 | sing | 1.53Å | 1.49Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.11Å | |
C11 | O19 | sing | 1.43Å | 1.44Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C11 | H11 | sing | 1.09Å | 1.12Å | |
O19 | H19 | sing | 0.97Å | 0.95Å | |
C12 | O21 | sing | 1.43Å | 1.39Å | |
C12 | C13 | sing | 1.53Å | 1.57Å | |
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 | 1.54Å | |
C13 | H13 | sing | 1.09Å | 1.12Å | |
O23 | H23 | sing | 0.97Å | 0.95Å | |
C14 | O26 | sing | 1.43Å | 1.43Å | |
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 | 116.7° | 106.8° |
O33 | P | O31 | 116.7° | 109.5° |
O33 | P | O32 | 116.9° | 109.5° |
O33 | P | O27 | 102.5° | 109.5° |
O31 | P | O32 | 113.9° | 109.4° |
O31 | P | O27 | 103.5° | 109.5° |
P | O31 | H31 | 116.7° | 106.8° |
O32 | P | O27 | 99.7° | 109.5° |
P | O27 | C17 | 119.7° | 106.8° |
O27 | C17 | C16 | 109.3° | 109.5° |
O27 | C17 | H171 | 112.3° | 109.4° |
O27 | C17 | H172 | 112.3° | 109.5° |
C16 | C17 | H171 | 112.2° | 109.4° |
C16 | C17 | H172 | 112.3° | 109.5° |
C17 | C16 | C15 | 103.2° | 109.5° |
C17 | C16 | H161 | 114.6° | 109.4° |
C17 | C16 | H162 | 114.6° | 109.5° |
H171 | C17 | H172 | 98.2° | 109.5° |
C15 | C16 | H161 | 114.6° | 109.5° |
C15 | C16 | H162 | 114.6° | 109.5° |
C16 | C15 | N5 | 116.1° | 109.5° |
C16 | C15 | H151 | 109.8° | 109.5° |
C16 | C15 | H152 | 109.8° | 109.5° |
H161 | C16 | H162 | 95.9° | 109.4° |
N5 | C15 | H151 | 109.8° | 109.5° |
N5 | C15 | H152 | 109.8° | 109.4° |
C15 | N5 | C6 | 129.0° | 126.2° |
C15 | N5 | C9 | 127.5° | 126.2° |
H151 | C15 | H152 | 100.4° | 109.4° |
C6 | N5 | C9 | 103.4° | 107.6° |
N5 | C6 | O6 | 124.9° | 125.6° |
N5 | C6 | N7 | 117.9° | 108.9° |
N5 | C9 | C4 | 137.5° | 133.6° |
N5 | C9 | C8 | 106.8° | 107.1° |
O6 | C6 | N7 | 117.2° | 125.5° |
C6 | N7 | C8 | 102.6° | 108.8° |
C6 | N7 | C10 | 120.1° | 125.6° |
C4 | C9 | C8 | 115.6° | 119.3° |
C9 | C4 | O4 | 120.1° | 120.4° |
C9 | C4 | N3 | 118.1° | 119.3° |
C9 | C8 | N1 | 120.9° | 119.3° |
C9 | C8 | N7 | 109.3° | 107.5° |
O4 | C4 | N3 | 121.7° | 120.3° |
C4 | N3 | C2 | 124.4° | 120.6° |
C4 | N3 | H3 | 117.8° | 119.7° |
C2 | N3 | H3 | 117.8° | 119.7° |
N3 | C2 | O2 | 119.8° | 119.4° |
N3 | C2 | N1 | 122.4° | 121.3° |
O2 | C2 | N1 | 117.7° | 119.3° |
C2 | N1 | C8 | 118.4° | 120.2° |
C2 | N1 | H1 | 120.7° | 119.9° |
N1 | C8 | N7 | 129.8° | 133.2° |
C8 | N1 | H1 | 120.8° | 119.9° |
C8 | N7 | C10 | 137.4° | 125.6° |
N7 | C10 | C11 | 114.9° | 109.5° |
N7 | C10 | H101 | 110.3° | 109.4° |
N7 | C10 | H102 | 110.2° | 109.5° |
C11 | C10 | H101 | 110.3° | 109.4° |
C11 | C10 | H102 | 110.2° | 109.5° |
C10 | C11 | O19 | 113.7° | 109.4° |
C10 | C11 | C12 | 104.7° | 109.5° |
C10 | C11 | H11 | 105.4° | 109.5° |
H101 | C10 | H102 | 100.0° | 109.4° |
O19 | C11 | C12 | 121.0° | 109.4° |
O19 | C11 | H11 | 105.4° | 109.5° |
C11 | O19 | H19 | 113.7° | 106.8° |
C12 | C11 | H11 | 105.4° | 109.5° |
C11 | C12 | O21 | 104.0° | 109.4° |
C11 | C12 | C13 | 125.7° | 109.5° |
C11 | C12 | H12 | 102.1° | 109.5° |
O21 | C12 | C13 | 117.1° | 109.5° |
O21 | C12 | H12 | 102.1° | 109.5° |
C12 | O21 | H21 | 104.0° | 106.8° |
C13 | C12 | H12 | 102.1° | 109.5° |
C12 | C13 | O23 | 119.7° | 109.5° |
C12 | C13 | C14 | 111.8° | 109.6° |
C12 | C13 | H13 | 104.5° | 109.4° |
O23 | C13 | C14 | 110.0° | 109.4° |
O23 | C13 | H13 | 104.6° | 109.4° |
C13 | O23 | H23 | 119.7° | 106.8° |
C14 | C13 | H13 | 104.5° | 109.5° |
C13 | C14 | O26 | 113.1° | 109.5° |
C13 | C14 | H141 | 110.9° | 109.5° |
C13 | C14 | H142 | 110.9° | 109.4° |
O26 | C14 | H141 | 110.9° | 109.5° |
O26 | C14 | H142 | 110.9° | 109.5° |
C14 | O26 | H26 | 113.0° | 106.8° |
H141 | C14 | H142 | 99.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O33 | P | O31 | O32 | 141.1° | 120.0° |
O33 | P | O31 | O27 | 111.7° | 120.0° |
O33 | P | O32 | O27 | 109.5° | 120.0° |
O33 | P | O31 | H31 | 180.0° | 60.0° |
O33 | P | O27 | C17 | 73.6° | 60.0° |
H33 | O33 | P | O31 | 180.0° | 60.0° |
H33 | O33 | P | O32 | 40.1° | 180.0° |
H33 | O33 | P | O27 | 67.8° | 60.0° |
O31 | P | O32 | O27 | 109.5° | 120.0° |
O31 | P | O27 | C17 | 164.7° | 179.9° |
O32 | P | O31 | H31 | 38.9° | 60.0° |
O32 | P | O27 | C17 | 47.0° | 60.0° |
O27 | P | O31 | H31 | 68.3° | 180.0° |
P | O27 | C17 | C16 | 176.4° | 180.0° |
P | O27 | C17 | H171 | 51.2° | 60.0° |
P | O27 | C17 | H172 | 58.3° | 60.0° |
O27 | C17 | C16 | H171 | 125.3° | 119.9° |
O27 | C17 | C16 | H172 | 125.3° | 120.1° |
O27 | C17 | H171 | H172 | 118.2° | 120.0° |
O27 | C17 | C16 | C15 | 71.4° | 180.0° |
O27 | C17 | C16 | H161 | 53.9° | 60.0° |
O27 | C17 | C16 | H162 | 163.4° | 59.9° |
C16 | C17 | H171 | H172 | 118.2° | 120.0° |
C17 | C16 | C15 | H161 | 125.3° | 120.0° |
C17 | C16 | C15 | H162 | 125.2° | 120.1° |
C17 | C16 | H161 | H162 | 120.4° | 119.9° |
C17 | C16 | C15 | N5 | 166.9° | 179.9° |
C17 | C16 | C15 | H151 | 67.8° | 60.0° |
C17 | C16 | C15 | H152 | 41.6° | 60.0° |
H171 | C17 | C16 | C15 | 163.4° | 60.1° |
H171 | C17 | C16 | H161 | 71.3° | 179.9° |
H171 | C17 | C16 | H162 | 38.1° | 60.0° |
H172 | C17 | C16 | C15 | 53.9° | 60.0° |
H172 | C17 | C16 | H161 | 179.2° | 60.0° |
H172 | C17 | C16 | H162 | 71.3° | 179.9° |
C15 | C16 | H161 | H162 | 120.5° | 120.0° |
C16 | C15 | N5 | H151 | 125.3° | 120.1° |
C16 | C15 | N5 | H152 | 125.3° | 120.0° |
C16 | C15 | H151 | H152 | 115.6° | 120.0° |
C16 | C15 | N5 | C6 | 94.8° | 90.0° |
C16 | C15 | N5 | C9 | 90.8° | 90.0° |
H161 | C16 | C15 | N5 | 41.6° | 60.0° |
H161 | C16 | C15 | H151 | 166.9° | 180.0° |
H161 | C16 | C15 | H152 | 83.7° | 60.0° |
H162 | C16 | C15 | N5 | 67.9° | 60.0° |
H162 | C16 | C15 | H151 | 57.4° | 60.1° |
H162 | C16 | C15 | H152 | 166.8° | 180.0° |
N5 | C15 | H151 | H152 | 115.6° | 119.9° |
C15 | N5 | C6 | C9 | 175.5° | 179.9° |
C15 | N5 | C6 | O6 | 3.4° | 0.0° |
C15 | N5 | C6 | N7 | 176.7° | 179.9° |
C15 | N5 | C9 | C4 | 5.2° | 0.1° |
C15 | N5 | C9 | C8 | 176.8° | 179.7° |
H151 | C15 | N5 | C6 | 140.0° | 150.0° |
H151 | C15 | N5 | C9 | 34.5° | 30.1° |
H152 | C15 | N5 | C6 | 30.5° | 30.1° |
H152 | C15 | N5 | C9 | 143.9° | 150.0° |
N5 | C6 | O6 | N7 | 180.0° | 180.0° |
C6 | N5 | C9 | C4 | 179.3° | 180.0° |
C6 | N5 | C9 | C8 | 1.3° | 0.2° |
N5 | C6 | N7 | C8 | 0.5° | 0.3° |
N5 | C6 | N7 | C10 | 178.8° | 180.0° |
C9 | N5 | C6 | O6 | 178.8° | 180.0° |
C9 | N5 | C6 | N7 | 1.2° | 0.0° |
N5 | C9 | C4 | C8 | 177.9° | 179.7° |
N5 | C9 | C4 | O4 | 1.5° | 0.3° |
N5 | C9 | C4 | N3 | 179.5° | 179.9° |
N5 | C9 | C8 | N1 | 179.9° | 180.0° |
N5 | C9 | C8 | N7 | 1.1° | 0.4° |
O6 | C6 | N7 | C8 | 179.5° | 179.7° |
O6 | C6 | N7 | C10 | 1.2° | 0.0° |
C6 | N7 | C8 | C9 | 0.4° | 0.4° |
C6 | N7 | C8 | N1 | 179.2° | 180.0° |
C6 | N7 | C8 | C10 | 179.1° | 179.8° |
C6 | N7 | C10 | C11 | 176.8° | 90.0° |
C6 | N7 | C10 | H101 | 51.5° | 30.0° |
C6 | N7 | C10 | H102 | 57.9° | 149.9° |
C9 | C4 | O4 | N3 | 179.0° | 179.6° |
C9 | C4 | N3 | C2 | 2.0° | 0.4° |
C9 | C4 | N3 | H3 | 178.0° | 179.9° |
C4 | C9 | C8 | N1 | 1.4° | 0.2° |
C4 | C9 | C8 | N7 | 179.6° | 179.8° |
C8 | C9 | C4 | O4 | 179.4° | 180.0° |
C8 | C9 | C4 | N3 | 1.6° | 0.4° |
C9 | C8 | N1 | C2 | 1.6° | 0.0° |
C9 | C8 | N1 | N7 | 178.7° | 179.5° |
C9 | C8 | N1 | H1 | 178.4° | 180.0° |
C9 | C8 | N7 | C10 | 179.5° | 179.8° |
O4 | C4 | N3 | C2 | 179.0° | 180.0° |
O4 | C4 | N3 | H3 | 1.0° | 0.3° |
C4 | N3 | C2 | H3 | 180.0° | 179.8° |
C4 | N3 | C2 | O2 | 179.7° | 179.8° |
C4 | N3 | C2 | N1 | 2.2° | 0.2° |
N3 | C2 | O2 | N1 | 178.2° | 180.0° |
N3 | C2 | N1 | C8 | 1.9° | 0.0° |
N3 | C2 | N1 | H1 | 178.1° | 180.0° |
H3 | N3 | C2 | O2 | 0.3° | 0.1° |
H3 | N3 | C2 | N1 | 177.8° | 179.9° |
O2 | C2 | N1 | C8 | 179.9° | 180.0° |
O2 | C2 | N1 | H1 | 0.1° | 0.0° |
C2 | N1 | C8 | H1 | 180.0° | 180.0° |
C2 | N1 | C8 | N7 | 179.7° | 179.5° |
N1 | C8 | N7 | C10 | 1.7° | 0.3° |
N7 | C8 | N1 | H1 | 0.3° | 0.5° |
C8 | N7 | C10 | C11 | 4.2° | 90.3° |
C8 | N7 | C10 | H101 | 129.5° | 149.7° |
C8 | N7 | C10 | H102 | 121.1° | 29.8° |
N7 | C10 | C11 | H101 | 125.3° | 120.0° |
N7 | C10 | C11 | H102 | 125.3° | 120.1° |
N7 | C10 | H101 | H102 | 116.1° | 120.0° |
N7 | C10 | C11 | O19 | 68.0° | 60.1° |
N7 | C10 | C11 | C12 | 157.8° | 180.0° |
N7 | C10 | C11 | H11 | 46.9° | 60.0° |
C11 | C10 | H101 | H102 | 116.1° | 120.0° |
C10 | C11 | O19 | C12 | 125.9° | 120.0° |
C10 | C11 | O19 | H11 | 114.9° | 120.0° |
C10 | C11 | C12 | H11 | 110.9° | 120.0° |
C10 | C11 | O19 | H19 | 180.0° | 60.0° |
C10 | C11 | C12 | O21 | 173.9° | 60.0° |
C10 | C11 | C12 | C13 | 46.9° | 180.0° |
C10 | C11 | C12 | H12 | 67.9° | 60.0° |
H101 | C10 | C11 | O19 | 166.7° | 180.0° |
H101 | C10 | C11 | C12 | 32.5° | 60.0° |
H101 | C10 | C11 | H11 | 78.4° | 60.0° |
H102 | C10 | C11 | O19 | 57.2° | 60.0° |
H102 | C10 | C11 | C12 | 76.9° | 59.9° |
H102 | C10 | C11 | H11 | 172.2° | 179.9° |
O19 | C11 | C12 | H11 | 119.1° | 120.0° |
O19 | C11 | C12 | O21 | 56.1° | 180.0° |
O19 | C11 | C12 | C13 | 83.1° | 60.0° |
O19 | C11 | C12 | H12 | 162.1° | 60.0° |
C12 | C11 | O19 | H19 | 54.0° | 60.0° |
C11 | C12 | O21 | C13 | 143.4° | 120.0° |
C11 | C12 | O21 | H12 | 106.0° | 120.0° |
C11 | C12 | C13 | H12 | 114.8° | 120.0° |
C11 | C12 | O21 | H21 | 180.0° | 60.0° |
C11 | C12 | C13 | O23 | 22.0° | 59.9° |
C11 | C12 | C13 | C14 | 152.9° | 180.0° |
C11 | C12 | C13 | H13 | 94.6° | 60.0° |
H11 | C11 | O19 | H19 | 65.1° | 180.0° |
H11 | C11 | C12 | O21 | 63.1° | 60.0° |
H11 | C11 | C12 | C13 | 157.7° | 60.0° |
H11 | C11 | C12 | H12 | 42.9° | 180.0° |
O21 | C12 | C13 | H12 | 110.6° | 120.0° |
O21 | C12 | C13 | O23 | 112.6° | 60.1° |
O21 | C12 | C13 | C14 | 18.3° | 60.0° |
O21 | C12 | C13 | H13 | 130.8° | 180.0° |
C13 | C12 | O21 | H21 | 36.5° | 60.0° |
C12 | C13 | O23 | C14 | 131.7° | 120.1° |
C12 | C13 | O23 | H13 | 116.6° | 120.0° |
C12 | C13 | C14 | H13 | 112.5° | 120.0° |
C12 | C13 | O23 | H23 | 180.0° | 60.0° |
C12 | C13 | C14 | O26 | 83.5° | 180.0° |
C12 | C13 | C14 | H141 | 41.8° | 60.0° |
C12 | C13 | C14 | H142 | 151.3° | 60.0° |
H12 | C12 | O21 | H21 | 74.0° | 180.0° |
H12 | C12 | C13 | O23 | 136.8° | 179.9° |
H12 | C12 | C13 | C14 | 92.3° | 60.0° |
H12 | C12 | C13 | H13 | 20.2° | 60.0° |
O23 | C13 | C14 | H13 | 111.8° | 119.9° |
O23 | C13 | C14 | O26 | 52.2° | 60.0° |
O23 | C13 | C14 | H141 | 177.5° | 60.1° |
O23 | C13 | C14 | H142 | 73.1° | 180.0° |
C14 | C13 | O23 | H23 | 48.4° | 60.1° |
C13 | C14 | O26 | H141 | 125.3° | 120.0° |
C13 | C14 | O26 | H142 | 125.2° | 120.0° |
C13 | C14 | H141 | H142 | 116.8° | 119.9° |
C13 | C14 | O26 | H26 | 180.0° | 180.0° |
H13 | C13 | O23 | H23 | 63.4° | 180.0° |
H13 | C13 | C14 | O26 | 164.0° | 60.0° |
H13 | C13 | C14 | H141 | 70.7° | 180.0° |
H13 | C13 | C14 | H142 | 38.7° | 60.0° |
O26 | C14 | H141 | H142 | 116.8° | 120.0° |
H141 | C14 | O26 | H26 | 54.7° | 60.0° |
H142 | C14 | O26 | H26 | 54.8° | 60.0° |