3IA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O41 | P04 | doub | 1.48Å | 1.52Å | |
O43 | P04 | sing | 1.61Å | 1.51Å | |
P04 | O42 | sing | 1.61Å | 1.51Å | |
P04 | O04 | sing | 1.61Å | 1.62Å | |
O05 | C05 | sing | 1.43Å | 1.42Å | |
O04 | C04 | sing | 1.43Å | 1.43Å | |
C05 | C04 | sing | 1.53Å | 1.53Å | |
C05 | C06 | sing | 1.53Å | 1.51Å | |
O06 | C06 | sing | 1.43Å | 1.42Å | |
C04 | C03 | sing | 1.53Å | 1.52Å | |
C06 | C01 | sing | 1.53Å | 1.52Å | |
C03 | O03 | sing | 1.43Å | 1.42Å | |
C03 | C02 | sing | 1.53Å | 1.52Å | |
O12 | P01 | doub | 1.48Å | 1.52Å | |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C01 | O01 | sing | 1.43Å | 1.44Å | |
C02 | O02 | sing | 1.43Å | 1.44Å | |
O01 | P01 | sing | 1.61Å | 1.63Å | |
P01 | O13 | sing | 1.61Å | 1.51Å | |
P01 | O11 | sing | 1.61Å | 1.52Å | |
O02 | P02 | sing | 1.61Å | 1.62Å | |
O22 | P02 | doub | 1.48Å | 1.51Å | |
O23 | P02 | sing | 1.61Å | 1.51Å | |
P02 | O21 | sing | 1.61Å | 1.51Å | |
C03 | H1 | sing | 1.09Å | 1.10Å | |
C02 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H4 | sing | 1.09Å | 1.10Å | |
C05 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
O03 | H7 | sing | 0.97Å | 0.95Å | |
O05 | H8 | sing | 0.97Å | 0.95Å | |
O06 | H9 | sing | 0.97Å | 0.95Å | |
O11 | H10 | sing | 0.97Å | 0.95Å | |
O13 | H11 | sing | 0.97Å | 0.95Å | |
O42 | H12 | sing | 0.97Å | 0.95Å | |
O43 | H13 | sing | 0.97Å | 0.95Å | |
O23 | H14 | sing | 0.97Å | 0.95Å | |
O21 | H15 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O41 | P04 | O43 | 111.7° | 109.4° |
O41 | P04 | O42 | 112.5° | 109.5° |
O41 | P04 | O04 | 103.7° | 109.5° |
O43 | P04 | O42 | 114.5° | 109.5° |
O43 | P04 | O04 | 110.1° | 109.5° |
P04 | O43 | H13 | 109.5° | 114.0° |
O42 | P04 | O04 | 103.5° | 109.5° |
P04 | O42 | H12 | 109.5° | 114.0° |
P04 | O04 | C04 | 131.4° | 123.0° |
O05 | C05 | C04 | 110.4° | 109.5° |
O05 | C05 | C06 | 110.6° | 109.5° |
O05 | C05 | H5 | 109.2° | 109.5° |
C05 | O05 | H8 | 109.5° | 114.0° |
O04 | C04 | C05 | 106.8° | 109.5° |
O04 | C04 | C03 | 108.2° | 109.5° |
O04 | C04 | H6 | 111.0° | 109.5° |
C04 | C05 | C06 | 110.9° | 109.5° |
C05 | C04 | C03 | 111.3° | 109.5° |
C04 | C05 | H5 | 107.8° | 109.5° |
C05 | C04 | H6 | 109.7° | 109.4° |
C05 | C06 | O06 | 109.0° | 109.4° |
C05 | C06 | C01 | 109.5° | 109.5° |
C05 | C06 | H4 | 109.2° | 109.5° |
C06 | C05 | H5 | 108.0° | 109.5° |
O06 | C06 | C01 | 109.4° | 109.5° |
O06 | C06 | H4 | 110.5° | 109.4° |
C06 | O06 | H9 | 109.5° | 114.0° |
C04 | C03 | O03 | 110.2° | 109.5° |
C04 | C03 | C02 | 107.5° | 109.5° |
C04 | C03 | H1 | 109.2° | 109.5° |
C03 | C04 | H6 | 109.8° | 109.5° |
C06 | C01 | C02 | 110.7° | 109.5° |
C06 | C01 | O01 | 109.7° | 109.5° |
C06 | C01 | H3 | 108.9° | 109.5° |
C01 | C06 | H4 | 109.2° | 109.5° |
O03 | C03 | C02 | 110.1° | 109.5° |
O03 | C03 | H1 | 110.5° | 109.5° |
C03 | O03 | H7 | 109.5° | 114.0° |
C03 | C02 | C01 | 111.8° | 109.5° |
C03 | C02 | O02 | 109.2° | 109.5° |
C02 | C03 | H1 | 109.2° | 109.5° |
C03 | C02 | H2 | 108.7° | 109.5° |
O12 | P01 | O01 | 104.0° | 109.5° |
O12 | P01 | O13 | 113.4° | 109.5° |
O12 | P01 | O11 | 112.5° | 109.5° |
C02 | C01 | O01 | 108.7° | 109.5° |
C01 | C02 | O02 | 108.6° | 109.4° |
C01 | C02 | H2 | 108.7° | 109.4° |
C02 | C01 | H3 | 108.8° | 109.5° |
C01 | O01 | P01 | 128.3° | 123.0° |
O01 | C01 | H3 | 109.9° | 109.4° |
C02 | O02 | P02 | 127.1° | 123.0° |
O02 | C02 | H2 | 109.8° | 109.5° |
O01 | P01 | O13 | 110.9° | 109.4° |
O01 | P01 | O11 | 102.7° | 109.4° |
O13 | P01 | O11 | 112.5° | 109.5° |
P01 | O13 | H11 | 109.5° | 114.0° |
P01 | O11 | H10 | 109.5° | 113.9° |
O02 | P02 | O22 | 102.7° | 109.4° |
O02 | P02 | O23 | 105.2° | 109.5° |
O02 | P02 | O21 | 106.5° | 109.5° |
O22 | P02 | O23 | 113.1° | 109.5° |
O22 | P02 | O21 | 114.8° | 109.4° |
O23 | P02 | O21 | 113.3° | 109.5° |
P02 | O23 | H14 | 109.5° | 114.1° |
P02 | O21 | H15 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O41 | P04 | O43 | O42 | 129.3° | 120.0° |
O41 | P04 | O43 | O04 | 114.7° | 120.0° |
O41 | P04 | O42 | O04 | 111.3° | 120.0° |
O41 | P04 | O04 | C04 | 49.2° | 55.0° |
O41 | P04 | O42 | H12 | 0.0° | 60.0° |
O41 | P04 | O43 | H13 | 0.0° | 180.0° |
O43 | P04 | O42 | O04 | 119.8° | 120.0° |
O43 | P04 | O04 | C04 | 168.9° | 65.0° |
O43 | P04 | O42 | H12 | 128.9° | 60.0° |
O42 | P04 | O04 | C04 | 68.4° | 175.0° |
O42 | P04 | O43 | H13 | 129.3° | 60.0° |
P04 | O04 | C04 | C05 | 94.5° | 120.0° |
P04 | O04 | C04 | C03 | 145.5° | 120.0° |
P04 | O04 | C04 | H6 | 25.0° | 0.0° |
O04 | P04 | O42 | H12 | 111.3° | 180.0° |
O04 | P04 | O43 | H13 | 114.7° | 60.0° |
O05 | C05 | C04 | O04 | 60.2° | 60.0° |
O05 | C05 | C04 | C06 | 122.8° | 120.0° |
O05 | C05 | C04 | H5 | 119.2° | 120.0° |
O05 | C05 | C06 | H5 | 119.4° | 120.0° |
O05 | C05 | C06 | O06 | 61.2° | 60.0° |
O05 | C05 | C04 | C03 | 178.1° | 180.0° |
O05 | C05 | C06 | C01 | 179.1° | 180.0° |
O05 | C05 | C06 | H4 | 59.6° | 60.0° |
O05 | C05 | C04 | H6 | 60.2° | 60.0° |
O04 | C04 | C05 | C03 | 117.9° | 120.0° |
O04 | C04 | C05 | H6 | 120.3° | 120.0° |
O04 | C04 | C05 | C06 | 177.0° | 180.0° |
O04 | C04 | C03 | H6 | 121.3° | 120.0° |
O04 | C04 | C03 | O03 | 64.5° | 60.0° |
O04 | C04 | C03 | C02 | 175.5° | 180.0° |
O04 | C04 | C03 | H1 | 57.1° | 60.0° |
O04 | C04 | C05 | H5 | 59.0° | 60.0° |
C04 | C05 | C06 | H5 | 117.9° | 120.0° |
C04 | C05 | C06 | O06 | 176.1° | 180.0° |
C05 | C04 | C03 | H6 | 121.6° | 120.0° |
C04 | C05 | C06 | C01 | 56.4° | 60.0° |
C05 | C04 | C03 | O03 | 178.4° | 180.0° |
C05 | C04 | C03 | C02 | 58.4° | 60.0° |
C05 | C04 | C03 | H1 | 60.0° | 60.0° |
C04 | C05 | C06 | H4 | 63.1° | 60.0° |
C04 | C05 | O05 | H8 | 20.6° | 180.0° |
C05 | C06 | O06 | C01 | 119.7° | 120.0° |
C05 | C06 | O06 | H4 | 120.0° | 120.0° |
C06 | C05 | C04 | C03 | 59.0° | 60.0° |
C05 | C06 | C01 | H4 | 119.5° | 120.0° |
C05 | C06 | C01 | C02 | 56.2° | 60.0° |
C05 | C06 | C01 | O01 | 176.2° | 180.0° |
C05 | C06 | C01 | H3 | 63.4° | 60.0° |
C06 | C05 | C04 | H6 | 62.7° | 60.0° |
C06 | C05 | O05 | H8 | 143.6° | 60.0° |
C05 | C06 | O06 | H9 | 149.2° | 60.0° |
O06 | C06 | C01 | H4 | 121.0° | 120.0° |
O06 | C06 | C01 | C02 | 175.6° | 180.0° |
O06 | C06 | C01 | O01 | 64.4° | 60.0° |
O06 | C06 | C01 | H3 | 56.0° | 60.0° |
O06 | C06 | C05 | H5 | 58.2° | 60.0° |
C04 | C03 | O03 | C02 | 118.5° | 120.0° |
C04 | C03 | O03 | H1 | 120.8° | 120.0° |
C04 | C03 | C02 | H1 | 118.4° | 120.0° |
C04 | C03 | C02 | C01 | 58.6° | 60.0° |
C04 | C03 | C02 | O02 | 178.8° | 180.0° |
C04 | C03 | C02 | H2 | 61.5° | 59.9° |
C03 | C04 | C05 | H5 | 59.0° | 60.0° |
C04 | C03 | O03 | H7 | 138.9° | 60.0° |
C06 | C01 | C02 | C03 | 58.9° | 60.0° |
C06 | C01 | C02 | O01 | 120.6° | 120.0° |
C06 | C01 | C02 | H3 | 119.7° | 120.0° |
C06 | C01 | O01 | H3 | 119.7° | 120.0° |
C06 | C01 | C02 | O02 | 179.5° | 180.0° |
C06 | C01 | O01 | P01 | 95.0° | 120.0° |
C06 | C01 | C02 | H2 | 61.2° | 60.0° |
C01 | C06 | C05 | H5 | 61.5° | 60.0° |
C01 | C06 | O06 | H9 | 29.4° | 180.0° |
O03 | C03 | C02 | H1 | 121.5° | 120.0° |
O03 | C03 | C02 | C01 | 178.7° | 180.0° |
O03 | C03 | C02 | O02 | 61.1° | 60.0° |
O03 | C03 | C02 | H2 | 58.7° | 60.0° |
O03 | C03 | C04 | H6 | 56.8° | 60.0° |
C03 | C02 | C01 | O02 | 120.6° | 120.0° |
C03 | C02 | C01 | H2 | 120.1° | 120.0° |
C03 | C02 | C01 | O01 | 179.5° | 180.0° |
C03 | C02 | O02 | H2 | 119.1° | 120.1° |
C03 | C02 | O02 | P02 | 102.3° | 120.0° |
C03 | C02 | C01 | H3 | 60.8° | 60.0° |
C02 | C03 | C04 | H6 | 63.2° | 60.0° |
C02 | C03 | O03 | H7 | 20.4° | 180.0° |
O12 | P01 | O01 | C01 | 59.7° | 55.0° |
O12 | P01 | O01 | O13 | 122.2° | 120.0° |
O12 | P01 | O01 | O11 | 117.4° | 120.0° |
O12 | P01 | O13 | O11 | 129.0° | 120.1° |
O12 | P01 | O11 | H10 | 0.0° | 60.1° |
O12 | P01 | O13 | H11 | 0.0° | 180.0° |
C02 | C01 | O01 | H3 | 119.0° | 120.0° |
C01 | C02 | O02 | H2 | 118.7° | 120.0° |
C02 | C01 | O01 | P01 | 143.8° | 120.0° |
C01 | C02 | O02 | P02 | 135.5° | 120.0° |
C01 | C02 | C03 | H1 | 59.8° | 60.0° |
C02 | C01 | C06 | H4 | 63.3° | 60.0° |
O01 | C01 | C02 | O02 | 59.9° | 60.0° |
C01 | O01 | P01 | O13 | 178.1° | 65.0° |
C01 | O01 | P01 | O11 | 57.7° | 175.0° |
O01 | C01 | C02 | H2 | 59.4° | 60.0° |
O01 | C01 | C06 | H4 | 56.7° | 60.0° |
C02 | O02 | P02 | O22 | 61.5° | 55.0° |
C02 | O02 | P02 | O23 | 57.0° | 65.0° |
C02 | O02 | P02 | O21 | 177.5° | 175.0° |
O02 | C02 | C03 | H1 | 60.4° | 60.0° |
O02 | C02 | C01 | H3 | 59.8° | 60.0° |
O01 | P01 | O13 | O11 | 114.4° | 120.0° |
P01 | O01 | C01 | H3 | 24.7° | 0.0° |
O01 | P01 | O11 | H10 | 111.2° | 180.0° |
O01 | P01 | O13 | H11 | 116.6° | 60.0° |
O13 | P01 | O11 | H10 | 129.5° | 60.0° |
O11 | P01 | O13 | H11 | 129.0° | 60.0° |
O02 | P02 | O22 | O23 | 112.8° | 120.0° |
O02 | P02 | O22 | O21 | 115.1° | 120.0° |
O02 | P02 | O23 | O21 | 115.9° | 120.0° |
P02 | O02 | C02 | H2 | 16.8° | 0.0° |
O02 | P02 | O23 | H14 | 111.3° | 60.0° |
O02 | P02 | O21 | H15 | 112.8° | 180.0° |
O22 | P02 | O23 | O21 | 132.8° | 120.0° |
O22 | P02 | O23 | H14 | 0.0° | 180.0° |
O22 | P02 | O21 | H15 | 0.0° | 60.1° |
O23 | P02 | O21 | H15 | 132.1° | 60.0° |
O21 | P02 | O23 | H14 | 132.8° | 60.0° |
H1 | C03 | C02 | H2 | 179.9° | 179.9° |
H1 | C03 | C04 | H6 | 178.4° | 180.0° |
H1 | C03 | O03 | H7 | 100.3° | 60.0° |
H2 | C02 | C01 | H3 | 179.2° | 180.0° |
H3 | C01 | C06 | H4 | 177.0° | 180.0° |
H4 | C06 | C05 | H5 | 179.0° | 179.9° |
H4 | C06 | O06 | H9 | 90.8° | 59.9° |
H5 | C05 | C04 | H6 | 179.3° | 180.0° |
H5 | C05 | O05 | H8 | 97.7° | 60.0° |