TP6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2P | P | sing | 1.61Å | 1.52Å | |
O2P | H2P | sing | 0.97Å | 0.95Å | |
P | O3P | sing | 1.61Å | 1.51Å | |
P | O1P | doub | 1.48Å | 1.50Å | |
P | O27 | sing | 1.61Å | 1.61Å | |
O3P | H3P | sing | 0.97Å | 0.95Å | |
O27 | C19 | sing | 1.43Å | 1.45Å | |
C19 | C18 | sing | 1.53Å | 1.33Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C18 | C17 | sing | 1.53Å | 1.46Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C17 | C16 | sing | 1.53Å | 1.33Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C16 | C15 | sing | 1.53Å | 1.50Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C15 | N5 | sing | 1.46Å | 1.46Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
N5 | C9 | sing | 1.40Å | 1.34Å | Aromatic |
N5 | C6 | sing | 1.35Å | 1.32Å | Aromatic |
C9 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
C9 | C8 | doub | 1.37Å | 1.47Å | Aromatic |
C4 | O2 | doub | 1.22Å | 1.24Å | |
C4 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
N3 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
N3 | H3 | sing | 0.97Å | 1.00Å | |
C6 | O4 | doub | 1.22Å | 1.28Å | |
C6 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
N7 | C8 | sing | 1.37Å | 1.32Å | Aromatic |
N7 | C10 | sing | 1.46Å | 1.45Å | |
C8 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
N1 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C2 | O1 | doub | 1.22Å | 1.24Å | |
C10 | C11 | sing | 1.53Å | 1.51Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C11 | O19 | sing | 1.43Å | 1.45Å | |
C11 | C12 | sing | 1.53Å | 1.52Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
O19 | HA | sing | 0.97Å | 0.95Å | |
C12 | O21 | sing | 1.43Å | 1.42Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
O21 | H21 | sing | 0.97Å | 0.95Å | |
C13 | O23 | sing | 1.43Å | 1.44Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
O23 | H23 | sing | 0.97Å | 0.95Å | |
C14 | O26 | sing | 1.43Å | 1.44Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
P | O2P | H2P | 109.5° | 106.9° |
O2P | P | O3P | 112.5° | 109.4° |
O2P | P | O1P | 115.5° | 109.5° |
O2P | P | O27 | 101.5° | 109.4° |
O3P | P | O1P | 112.2° | 109.5° |
O3P | P | O27 | 107.7° | 109.5° |
P | O3P | H3P | 109.5° | 106.8° |
O1P | P | O27 | 106.3° | 109.5° |
P | O27 | C19 | 117.8° | 106.8° |
O27 | C19 | C18 | 117.8° | 109.5° |
O27 | C19 | H191 | 104.9° | 109.5° |
O27 | C19 | H192 | 106.8° | 109.5° |
C18 | C19 | H191 | 104.8° | 109.4° |
C18 | C19 | H192 | 106.8° | 109.5° |
C19 | C18 | C17 | 117.5° | 109.5° |
C19 | C18 | H181 | 105.0° | 109.5° |
C19 | C18 | H182 | 106.9° | 109.5° |
H191 | C19 | H192 | 116.3° | 109.5° |
C17 | C18 | H181 | 105.0° | 109.5° |
C17 | C18 | H182 | 106.9° | 109.5° |
C18 | C17 | C16 | 122.7° | 109.5° |
C18 | C17 | H171 | 102.2° | 109.5° |
C18 | C17 | H172 | 105.3° | 109.5° |
H181 | C18 | H182 | 116.0° | 109.5° |
C16 | C17 | H171 | 102.1° | 109.4° |
C16 | C17 | H172 | 105.3° | 109.4° |
C17 | C16 | C15 | 123.2° | 109.5° |
C17 | C16 | H161 | 101.9° | 109.5° |
C17 | C16 | H162 | 105.2° | 109.5° |
H171 | C17 | H172 | 120.6° | 109.5° |
C15 | C16 | H161 | 101.9° | 109.5° |
C15 | C16 | H162 | 105.1° | 109.4° |
C16 | C15 | N5 | 102.8° | 109.5° |
C16 | C15 | H151 | 113.1° | 109.5° |
C16 | C15 | H152 | 111.8° | 109.4° |
H161 | C16 | H162 | 121.0° | 109.5° |
N5 | C15 | H151 | 113.2° | 109.5° |
N5 | C15 | H152 | 111.7° | 109.5° |
C15 | N5 | C9 | 129.6° | 126.2° |
C15 | N5 | C6 | 127.6° | 126.2° |
H151 | C15 | H152 | 104.5° | 109.4° |
C9 | N5 | C6 | 102.7° | 107.6° |
N5 | C9 | C4 | 132.8° | 133.6° |
N5 | C9 | C8 | 109.2° | 107.1° |
N5 | C6 | O4 | 123.5° | 125.5° |
N5 | C6 | N7 | 116.8° | 108.9° |
C4 | C9 | C8 | 118.0° | 119.3° |
C9 | C4 | O2 | 121.7° | 120.3° |
C9 | C4 | N3 | 117.2° | 119.3° |
C9 | C8 | N7 | 105.3° | 107.5° |
C9 | C8 | N1 | 118.7° | 119.3° |
O2 | C4 | N3 | 121.0° | 120.4° |
C4 | N3 | C2 | 122.1° | 120.6° |
C4 | N3 | H3 | 118.9° | 119.6° |
C2 | N3 | H3 | 118.9° | 119.7° |
N3 | C2 | N1 | 122.9° | 121.3° |
N3 | C2 | O1 | 118.6° | 119.4° |
O4 | C6 | N7 | 119.7° | 125.6° |
C6 | N7 | C8 | 105.9° | 108.8° |
C6 | N7 | C10 | 122.6° | 125.5° |
C8 | N7 | C10 | 131.4° | 125.6° |
N7 | C8 | N1 | 135.9° | 133.2° |
N7 | C10 | C11 | 116.6° | 109.5° |
N7 | C10 | H101 | 105.5° | 109.5° |
N7 | C10 | H102 | 107.2° | 109.4° |
C8 | N1 | C2 | 121.0° | 120.2° |
C8 | N1 | H1 | 119.5° | 119.9° |
C2 | N1 | H1 | 119.5° | 119.9° |
N1 | C2 | O1 | 118.5° | 119.3° |
C11 | C10 | H101 | 105.5° | 109.5° |
C11 | C10 | H102 | 107.2° | 109.5° |
C10 | C11 | O19 | 119.1° | 109.5° |
C10 | C11 | C12 | 114.7° | 109.5° |
C10 | C11 | H11 | 99.6° | 109.5° |
H101 | C10 | H102 | 115.2° | 109.4° |
O19 | C11 | C12 | 115.4° | 109.5° |
O19 | C11 | H11 | 98.4° | 109.4° |
C11 | O19 | HA | 109.5° | 106.8° |
C12 | C11 | H11 | 105.4° | 109.5° |
C11 | C12 | O21 | 94.0° | 109.5° |
C11 | C12 | C13 | 119.6° | 109.5° |
C11 | C12 | H12 | 113.4° | 109.5° |
O21 | C12 | C13 | 109.5° | 109.4° |
O21 | C12 | H12 | 122.9° | 109.4° |
C12 | O21 | H21 | 109.5° | 106.8° |
C13 | C12 | H12 | 99.0° | 109.4° |
C12 | C13 | O23 | 110.4° | 109.4° |
C12 | C13 | C14 | 109.6° | 109.5° |
C12 | C13 | H13 | 108.0° | 109.4° |
O23 | C13 | C14 | 107.1° | 109.5° |
O23 | C13 | H13 | 110.5° | 109.4° |
C13 | O23 | H23 | 109.5° | 106.8° |
C14 | C13 | H13 | 111.2° | 109.5° |
C13 | C14 | O26 | 109.2° | 109.5° |
C13 | C14 | H141 | 109.6° | 109.5° |
C13 | C14 | H142 | 109.6° | 109.5° |
O26 | C14 | H141 | 109.6° | 109.5° |
O26 | C14 | H142 | 109.6° | 109.5° |
C14 | O26 | H26 | 109.5° | 106.8° |
H141 | C14 | H142 | 109.3° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2P | P | O3P | O1P | 132.3° | 120.0° |
O2P | P | O3P | O27 | 111.0° | 119.9° |
O2P | P | O1P | O27 | 111.7° | 120.0° |
O2P | P | O3P | H3P | 1.6° | 60.0° |
O2P | P | O27 | C19 | 168.4° | 65.0° |
H2P | O2P | P | O3P | 178.2° | 60.0° |
H2P | O2P | P | O1P | 51.1° | 180.0° |
H2P | O2P | P | O27 | 63.4° | 60.0° |
O3P | P | O1P | O27 | 117.6° | 120.0° |
O3P | P | O27 | C19 | 50.1° | 175.0° |
O1P | P | O3P | H3P | 130.7° | 60.0° |
O1P | P | O27 | C19 | 70.4° | 55.0° |
O27 | P | O3P | H3P | 112.6° | 180.0° |
P | O27 | C19 | C18 | 148.1° | 180.0° |
P | O27 | C19 | H191 | 95.8° | 60.1° |
P | O27 | C19 | H192 | 28.1° | 59.9° |
O27 | C19 | C18 | H191 | 116.1° | 120.0° |
O27 | C19 | C18 | H192 | 120.0° | 120.0° |
O27 | C19 | H191 | H192 | 117.7° | 120.0° |
O27 | C19 | C18 | C17 | 178.0° | 180.0° |
O27 | C19 | C18 | H181 | 61.8° | 60.0° |
O27 | C19 | C18 | H182 | 62.0° | 60.0° |
C18 | C19 | H191 | H192 | 117.6° | 120.0° |
C19 | C18 | C17 | H181 | 116.3° | 120.0° |
C19 | C18 | C17 | H182 | 120.0° | 120.0° |
C19 | C18 | H181 | H182 | 117.7° | 120.0° |
C19 | C18 | C17 | C16 | 80.3° | 180.0° |
C19 | C18 | C17 | H171 | 32.9° | 60.0° |
C19 | C18 | C17 | H172 | 159.7° | 60.0° |
H191 | C19 | C18 | C17 | 65.9° | 60.0° |
H191 | C19 | C18 | H181 | 177.9° | 180.0° |
H191 | C19 | C18 | H182 | 54.1° | 60.0° |
H192 | C19 | C18 | C17 | 58.0° | 60.0° |
H192 | C19 | C18 | H181 | 58.2° | 60.0° |
H192 | C19 | C18 | H182 | 178.0° | 180.0° |
C17 | C18 | H181 | H182 | 117.7° | 120.0° |
C18 | C17 | C16 | H171 | 113.3° | 120.0° |
C18 | C17 | C16 | H172 | 120.0° | 120.0° |
C18 | C17 | H171 | H172 | 116.2° | 120.1° |
C18 | C17 | C16 | C15 | 3.4° | 180.0° |
C18 | C17 | C16 | H161 | 109.5° | 60.0° |
C18 | C17 | C16 | H162 | 123.5° | 60.0° |
H181 | C18 | C17 | C16 | 163.4° | 60.0° |
H181 | C18 | C17 | H171 | 83.4° | 180.0° |
H181 | C18 | C17 | H172 | 43.4° | 60.0° |
H182 | C18 | C17 | C16 | 39.7° | 60.0° |
H182 | C18 | C17 | H171 | 152.9° | 60.0° |
H182 | C18 | C17 | H172 | 80.3° | 180.0° |
C16 | C17 | H171 | H172 | 116.1° | 119.9° |
C17 | C16 | C15 | H161 | 113.0° | 120.0° |
C17 | C16 | C15 | H162 | 120.0° | 120.0° |
C17 | C16 | H161 | H162 | 116.0° | 120.0° |
C17 | C16 | C15 | N5 | 177.4° | 180.0° |
C17 | C16 | C15 | H151 | 55.0° | 59.9° |
C17 | C16 | C15 | H152 | 62.6° | 60.0° |
H171 | C17 | C16 | C15 | 116.7° | 59.9° |
H171 | C17 | C16 | H161 | 3.7° | 180.0° |
H171 | C17 | C16 | H162 | 123.3° | 60.0° |
H172 | C17 | C16 | C15 | 116.6° | 60.0° |
H172 | C17 | C16 | H161 | 130.4° | 60.0° |
H172 | C17 | C16 | H162 | 3.4° | 179.9° |
C15 | C16 | H161 | H162 | 116.0° | 120.0° |
C16 | C15 | N5 | H151 | 122.4° | 120.1° |
C16 | C15 | N5 | H152 | 120.0° | 120.0° |
C16 | C15 | H151 | H152 | 121.8° | 120.0° |
C16 | C15 | N5 | C9 | 74.6° | 90.0° |
C16 | C15 | N5 | C6 | 102.9° | 90.0° |
H161 | C16 | C15 | N5 | 69.6° | 60.0° |
H161 | C16 | C15 | H151 | 167.9° | 180.0° |
H161 | C16 | C15 | H152 | 50.4° | 60.0° |
H162 | C16 | C15 | N5 | 57.4° | 60.0° |
H162 | C16 | C15 | H151 | 65.1° | 60.0° |
H162 | C16 | C15 | H152 | 177.4° | 180.0° |
N5 | C15 | H151 | H152 | 121.8° | 120.0° |
C15 | N5 | C9 | C6 | 178.0° | 180.0° |
C15 | N5 | C9 | C4 | 1.4° | 0.1° |
C15 | N5 | C9 | C8 | 178.4° | 179.7° |
C15 | N5 | C6 | O4 | 2.1° | 0.1° |
C15 | N5 | C6 | N7 | 177.5° | 180.0° |
H151 | C15 | N5 | C9 | 47.8° | 30.0° |
H151 | C15 | N5 | C6 | 134.7° | 149.9° |
H152 | C15 | N5 | C9 | 165.4° | 150.0° |
H152 | C15 | N5 | C6 | 17.1° | 30.0° |
N5 | C9 | C4 | C8 | 179.8° | 179.6° |
N5 | C9 | C4 | O2 | 0.5° | 0.4° |
N5 | C9 | C4 | N3 | 179.6° | 179.9° |
C9 | N5 | C6 | O4 | 179.9° | 180.0° |
C9 | N5 | C6 | N7 | 0.6° | 0.1° |
N5 | C9 | C8 | N7 | 1.3° | 0.5° |
N5 | C9 | C8 | N1 | 179.4° | 180.0° |
C6 | N5 | C9 | C4 | 179.4° | 180.0° |
C6 | N5 | C9 | C8 | 0.4° | 0.3° |
N5 | C6 | O4 | N7 | 179.6° | 179.9° |
N5 | C6 | N7 | C8 | 1.4° | 0.2° |
N5 | C6 | N7 | C10 | 178.2° | 180.0° |
C9 | C4 | O2 | N3 | 179.2° | 179.5° |
C9 | C4 | N3 | C2 | 0.9° | 0.5° |
C9 | C4 | N3 | H3 | 179.1° | 179.8° |
C4 | C9 | C8 | N7 | 178.6° | 179.8° |
C4 | C9 | C8 | N1 | 0.8° | 0.3° |
C8 | C9 | C4 | O2 | 179.7° | 180.0° |
C8 | C9 | C4 | N3 | 0.6° | 0.5° |
C9 | C8 | N7 | C6 | 1.5° | 0.4° |
C9 | C8 | N7 | N1 | 179.2° | 179.5° |
C9 | C8 | N7 | C10 | 177.9° | 179.8° |
C9 | C8 | N1 | C2 | 1.3° | 0.0° |
C9 | C8 | N1 | H1 | 178.7° | 180.0° |
O2 | C4 | N3 | C2 | 179.9° | 180.0° |
O2 | C4 | N3 | H3 | 0.1° | 0.3° |
C4 | N3 | C2 | H3 | 180.0° | 179.7° |
C4 | N3 | C2 | N1 | 1.4° | 0.3° |
C4 | N3 | C2 | O1 | 179.8° | 179.7° |
N3 | C2 | N1 | C8 | 1.6° | 0.0° |
N3 | C2 | N1 | O1 | 178.4° | 180.0° |
N3 | C2 | N1 | H1 | 178.4° | 180.0° |
H3 | N3 | C2 | N1 | 178.6° | 179.9° |
H3 | N3 | C2 | O1 | 0.1° | 0.1° |
O4 | C6 | N7 | C8 | 179.0° | 179.7° |
O4 | C6 | N7 | C10 | 2.2° | 0.1° |
C6 | N7 | C8 | C10 | 176.4° | 179.8° |
C6 | N7 | C8 | N1 | 179.3° | 179.9° |
C6 | N7 | C10 | C11 | 157.7° | 90.0° |
C6 | N7 | C10 | H101 | 85.6° | 30.1° |
C6 | N7 | C10 | H102 | 37.7° | 150.0° |
N7 | C8 | N1 | C2 | 177.8° | 179.5° |
N7 | C8 | N1 | H1 | 2.2° | 0.6° |
C8 | N7 | C10 | C11 | 26.4° | 90.3° |
C8 | N7 | C10 | H101 | 90.3° | 149.7° |
C8 | N7 | C10 | H102 | 146.4° | 29.7° |
C10 | N7 | C8 | N1 | 2.9° | 0.3° |
N7 | C10 | C11 | H101 | 116.7° | 120.1° |
N7 | C10 | C11 | H102 | 120.0° | 120.0° |
N7 | C10 | H101 | H102 | 118.0° | 119.9° |
N7 | C10 | C11 | O19 | 28.3° | 64.9° |
N7 | C10 | C11 | C12 | 171.1° | 175.0° |
N7 | C10 | C11 | H11 | 77.0° | 55.0° |
C8 | N1 | C2 | H1 | 180.0° | 180.0° |
C8 | N1 | C2 | O1 | 180.0° | 180.0° |
H1 | N1 | C2 | O1 | 0.1° | 0.0° |
C11 | C10 | H101 | H102 | 118.0° | 120.0° |
C10 | C11 | O19 | C12 | 142.5° | 120.1° |
C10 | C11 | O19 | H11 | 106.0° | 120.0° |
C10 | C11 | C12 | H11 | 108.5° | 120.0° |
C10 | C11 | O19 | HA | 51.9° | 60.0° |
C10 | C11 | C12 | O21 | 100.6° | 55.0° |
C10 | C11 | C12 | C13 | 14.6° | 175.0° |
C10 | C11 | C12 | H12 | 130.8° | 65.0° |
H101 | C10 | C11 | O19 | 145.0° | 175.0° |
H101 | C10 | C11 | C12 | 72.2° | 55.0° |
H101 | C10 | C11 | H11 | 39.7° | 65.1° |
H102 | C10 | C11 | O19 | 91.7° | 55.0° |
H102 | C10 | C11 | C12 | 51.1° | 65.0° |
H102 | C10 | C11 | H11 | 163.0° | 175.0° |
O19 | C11 | C12 | H11 | 107.4° | 120.0° |
O19 | C11 | C12 | O21 | 115.2° | 65.0° |
O19 | C11 | C12 | C13 | 129.6° | 55.0° |
O19 | C11 | C12 | H12 | 13.4° | 175.0° |
C12 | C11 | O19 | HA | 165.6° | 60.0° |
C11 | C12 | O21 | C13 | 123.4° | 120.1° |
C11 | C12 | O21 | H12 | 121.3° | 120.0° |
C11 | C12 | C13 | H12 | 123.5° | 120.1° |
C11 | C12 | O21 | H21 | 135.9° | 60.0° |
C11 | C12 | C13 | O23 | 71.9° | 60.0° |
C11 | C12 | C13 | C14 | 170.3° | 180.0° |
C11 | C12 | C13 | H13 | 48.9° | 59.9° |
H11 | C11 | O19 | HA | 54.1° | 180.0° |
H11 | C11 | C12 | O21 | 7.9° | 175.0° |
H11 | C11 | C12 | C13 | 123.1° | 65.0° |
H11 | C11 | C12 | H12 | 120.7° | 55.0° |
O21 | C12 | C13 | H12 | 129.8° | 119.9° |
O21 | C12 | C13 | O23 | 178.7° | NaN° |
O21 | C12 | C13 | C14 | 63.6° | 60.0° |
O21 | C12 | C13 | H13 | 57.8° | 60.1° |
C13 | C12 | O21 | H21 | 100.7° | 60.0° |
C12 | C13 | O23 | C14 | 119.3° | 120.1° |
C12 | C13 | O23 | H13 | 119.4° | 119.9° |
C12 | C13 | C14 | H13 | 119.4° | 120.0° |
C12 | C13 | O23 | H23 | 100.6° | 60.0° |
C12 | C13 | C14 | O26 | 55.4° | 175.0° |
C12 | C13 | C14 | H141 | 64.7° | 65.0° |
C12 | C13 | C14 | H142 | 175.5° | 55.0° |
H12 | C12 | O21 | H21 | 14.6° | 180.0° |
H12 | C12 | C13 | O23 | 51.6° | 60.1° |
H12 | C12 | C13 | C14 | 66.2° | 59.9° |
H12 | C12 | C13 | H13 | 172.5° | 180.0° |
O23 | C13 | C14 | H13 | 120.8° | 120.0° |
O23 | C13 | C14 | O26 | 64.3° | 65.0° |
O23 | C13 | C14 | H141 | 175.6° | 55.0° |
O23 | C13 | C14 | H142 | 55.7° | 175.0° |
C14 | C13 | O23 | H23 | 140.1° | 60.0° |
C13 | C14 | O26 | H141 | 120.1° | 120.0° |
C13 | C14 | O26 | H142 | 120.0° | 120.0° |
C13 | C14 | H141 | H142 | 120.1° | 120.0° |
C13 | C14 | O26 | H26 | 46.3° | 180.0° |
H13 | C13 | O23 | H23 | 18.8° | 180.0° |
H13 | C13 | C14 | O26 | 174.8° | 55.0° |
H13 | C13 | C14 | H141 | 54.7° | 175.0° |
H13 | C13 | C14 | H142 | 65.2° | 65.0° |
O26 | C14 | H141 | H142 | 120.1° | 120.0° |
H141 | C14 | O26 | H26 | 73.8° | 60.0° |
H142 | C14 | O26 | H26 | 166.3° | 60.0° |