PUP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O12 | C10 | sing | 1.43Å | 1.39Å | |
C10 | C11 | sing | 1.53Å | 1.50Å | |
C11 | O13 | sing | 1.44Å | 1.39Å | |
C11 | C12 | sing | 1.54Å | 1.46Å | |
O10 | P | doub | 1.48Å | 1.51Å | |
O13 | C | sing | 1.44Å | 1.42Å | |
C12 | O14 | sing | 1.43Å | 1.41Å | |
C12 | C13 | sing | 1.55Å | 1.44Å | |
C01 | C02 | sing | 1.53Å | 1.47Å | |
C01 | O01 | sing | 1.43Å | 1.42Å | |
P | O14 | sing | 1.61Å | 1.60Å | |
P | O01 | sing | 1.61Å | 1.56Å | |
P | O11 | sing | 1.61Å | 1.50Å | |
C | C13 | sing | 1.55Å | 1.46Å | |
C02 | O02 | sing | 1.44Å | 1.39Å | |
C02 | C03 | sing | 1.54Å | 1.49Å | |
O02 | C05 | sing | 1.44Å | 1.42Å | |
C13 | O | sing | 1.43Å | 1.38Å | |
O08 | P01 | doub | 1.48Å | 1.52Å | |
C09 | C08 | doub | 1.35Å | 1.42Å | |
C09 | N01 | sing | 1.37Å | 1.38Å | |
C03 | O03 | sing | 1.43Å | 1.41Å | |
C03 | C04 | sing | 1.55Å | 1.41Å | |
O07 | P01 | sing | 1.61Å | 1.50Å | |
C05 | N01 | sing | 1.46Å | 1.47Å | |
C05 | C04 | sing | 1.55Å | 1.46Å | |
C08 | C07 | sing | 1.42Å | 1.43Å | |
O03 | P01 | sing | 1.61Å | 1.61Å | |
N01 | C06 | sing | 1.35Å | 1.37Å | |
P01 | O09 | sing | 1.61Å | 1.52Å | |
C04 | O04 | sing | 1.43Å | 1.39Å | |
C07 | O06 | doub | 1.22Å | 1.41Å | |
C07 | N | sing | 1.35Å | 1.37Å | |
C06 | N | sing | 1.35Å | 1.37Å | |
C06 | O05 | doub | 1.22Å | 1.23Å | |
N | H1 | sing | 0.97Å | 1.00Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C08 | H8 | sing | 1.08Å | 1.08Å | |
C09 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H14 | sing | 1.09Å | 1.10Å | |
C | H15 | sing | 1.09Å | 1.10Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
O04 | H17 | sing | 0.97Å | 0.95Å | |
O07 | H18 | sing | 0.97Å | 0.95Å | |
O09 | H19 | sing | 0.97Å | 0.95Å | |
O11 | H20 | sing | 0.97Å | 0.95Å | |
O12 | H21 | sing | 0.97Å | 0.95Å | |
O | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O12 | C10 | C11 | 117.9° | 109.5° |
O12 | C10 | H10 | 107.3° | 109.4° |
O12 | C10 | H11 | 107.3° | 109.4° |
C10 | O12 | H21 | 109.5° | 114.0° |
C10 | C11 | O13 | 109.6° | 109.9° |
C10 | C11 | C12 | 112.2° | 109.9° |
C11 | C10 | H10 | 107.3° | 109.5° |
C11 | C10 | H11 | 107.3° | 109.5° |
C10 | C11 | H12 | 109.6° | 109.9° |
O13 | C11 | C12 | 104.1° | 107.3° |
C11 | O13 | C | 107.3° | 107.0° |
O13 | C11 | H12 | 111.1° | 109.8° |
C11 | C12 | O14 | 110.9° | 110.5° |
C11 | C12 | C13 | 103.1° | 104.2° |
C12 | C11 | H12 | 110.2° | 110.0° |
C11 | C12 | H13 | 110.4° | 110.4° |
O10 | P | O14 | 109.1° | 109.5° |
O10 | P | O01 | 109.4° | 109.5° |
O10 | P | O11 | 108.8° | 109.5° |
O13 | C | C13 | 106.5° | 103.5° |
O13 | C | H15 | 110.2° | 110.6° |
O13 | C | H16 | 110.2° | 110.7° |
O14 | C12 | C13 | 110.2° | 110.5° |
C12 | O14 | P | 120.4° | 123.0° |
O14 | C12 | H13 | 111.2° | 110.5° |
C12 | C13 | C | 104.7° | 102.1° |
C12 | C13 | O | 110.2° | 110.9° |
C13 | C12 | H13 | 110.7° | 110.6° |
C12 | C13 | H14 | 110.4° | 111.0° |
C02 | C01 | O01 | 118.9° | 109.4° |
C01 | C02 | O02 | 108.8° | 109.9° |
C01 | C02 | C03 | 110.9° | 109.8° |
C02 | C01 | H2 | 107.1° | 109.5° |
C02 | C01 | H3 | 107.1° | 109.5° |
C01 | C02 | H4 | 110.3° | 109.9° |
C01 | O01 | P | 120.0° | 123.0° |
O01 | C01 | H2 | 107.1° | 109.5° |
O01 | C01 | H3 | 107.1° | 109.4° |
O14 | P | O01 | 109.1° | 109.4° |
O14 | P | O11 | 109.9° | 109.5° |
O01 | P | O11 | 110.4° | 109.5° |
P | O11 | H20 | 109.5° | 114.0° |
C | C13 | O | 109.7° | 110.9° |
C | C13 | H14 | 110.2° | 110.9° |
C13 | C | H15 | 110.2° | 110.6° |
C13 | C | H16 | 110.2° | 110.6° |
O02 | C02 | C03 | 105.4° | 107.3° |
C02 | O02 | C05 | 107.3° | 107.0° |
O02 | C02 | H4 | 111.5° | 109.9° |
C02 | C03 | O03 | 109.2° | 110.5° |
C02 | C03 | C04 | 102.4° | 104.2° |
C03 | C02 | H4 | 109.9° | 110.0° |
C02 | C03 | H5 | 111.4° | 110.5° |
O02 | C05 | N01 | 115.0° | 110.6° |
O02 | C05 | C04 | 106.3° | 103.5° |
O02 | C05 | H7 | 107.4° | 110.7° |
O | C13 | H14 | 111.3° | 110.8° |
C13 | O | H22 | 109.5° | 114.0° |
O08 | P01 | O07 | 109.7° | 109.5° |
O08 | P01 | O03 | 109.2° | 109.5° |
O08 | P01 | O09 | 109.4° | 109.5° |
C08 | C09 | N01 | 120.7° | 119.8° |
C09 | C08 | C07 | 118.0° | 119.1° |
C09 | C08 | H8 | 121.0° | 120.5° |
C08 | C09 | H9 | 119.7° | 120.1° |
C09 | N01 | C05 | 119.3° | 119.8° |
C09 | N01 | C06 | 119.1° | 120.6° |
N01 | C09 | H9 | 119.7° | 120.1° |
O03 | C03 | C04 | 108.0° | 110.4° |
C03 | O03 | P01 | 121.6° | 122.9° |
O03 | C03 | H5 | 112.7° | 110.5° |
C03 | C04 | C05 | 102.1° | 102.1° |
C03 | C04 | O04 | 110.2° | 111.0° |
C04 | C03 | H5 | 112.7° | 110.6° |
C03 | C04 | H6 | 111.4° | 110.9° |
O07 | P01 | O03 | 109.4° | 109.5° |
O07 | P01 | O09 | 109.7° | 109.5° |
P01 | O07 | H18 | 109.5° | 114.0° |
N01 | C05 | C04 | 114.0° | 110.6° |
C05 | N01 | C06 | 121.5° | 119.7° |
N01 | C05 | H7 | 106.8° | 110.6° |
C05 | C04 | O04 | 110.3° | 110.9° |
C05 | C04 | H6 | 110.7° | 110.9° |
C04 | C05 | H7 | 107.0° | 110.6° |
C08 | C07 | O06 | 120.1° | 120.3° |
C08 | C07 | N | 119.4° | 119.4° |
C07 | C08 | H8 | 121.0° | 120.5° |
O03 | P01 | O09 | 109.3° | 109.4° |
N01 | C06 | N | 122.2° | 121.0° |
N01 | C06 | O05 | 119.9° | 119.5° |
P01 | O09 | H19 | 109.5° | 114.0° |
O04 | C04 | H6 | 111.7° | 110.8° |
C04 | O04 | H17 | 109.5° | 114.1° |
O06 | C07 | N | 120.5° | 120.3° |
C07 | N | C06 | 120.6° | 120.2° |
C07 | N | H1 | 119.7° | 119.9° |
N | C06 | O05 | 117.9° | 119.5° |
C06 | N | H1 | 119.7° | 119.8° |
H2 | C01 | H3 | 109.5° | 109.5° |
H10 | C10 | H11 | 109.5° | 109.5° |
H15 | C | H16 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O12 | C10 | C11 | H10 | 121.2° | 120.0° |
O12 | C10 | C11 | H11 | 121.2° | 120.0° |
O12 | C10 | C11 | O13 | 56.2° | 66.4° |
O12 | C10 | C11 | C12 | 171.3° | 175.7° |
O12 | C10 | H10 | H11 | 116.2° | 120.0° |
O12 | C10 | C11 | H12 | 66.0° | 54.5° |
C10 | C11 | O13 | C12 | 120.2° | 119.4° |
C10 | C11 | O13 | H12 | 121.2° | 121.0° |
C10 | C11 | C12 | H12 | 122.3° | 121.1° |
C10 | C11 | O13 | C | 89.5° | 145.9° |
C10 | C11 | C12 | O14 | 162.0° | 119.9° |
C10 | C11 | C12 | C13 | 80.1° | 121.5° |
C11 | C10 | H10 | H11 | 116.2° | 120.0° |
C10 | C11 | C12 | H13 | 38.3° | 2.7° |
C11 | C10 | O12 | H21 | 180.0° | 180.0° |
O13 | C11 | C12 | H12 | 119.3° | 119.5° |
O13 | C11 | C12 | O14 | 79.6° | 120.7° |
O13 | C11 | C12 | C13 | 38.3° | 2.0° |
C11 | O13 | C | C13 | 11.1° | 40.0° |
O13 | C11 | C10 | H10 | 65.0° | 173.6° |
O13 | C11 | C10 | H11 | 177.4° | 53.5° |
O13 | C11 | C12 | H13 | 156.7° | 116.8° |
C11 | O13 | C | H15 | 130.6° | 158.5° |
C11 | O13 | C | H16 | 108.4° | 78.5° |
C12 | C11 | O13 | C | 30.6° | 26.5° |
C11 | C12 | O14 | C13 | 113.5° | 114.8° |
C11 | C12 | O14 | H13 | 123.3° | 122.5° |
C11 | C12 | C13 | H13 | 118.1° | 118.7° |
C11 | C12 | O14 | P | 104.3° | 120.0° |
C11 | C12 | C13 | C | 31.0° | 20.9° |
C11 | C12 | C13 | O | 149.0° | 139.1° |
C12 | C11 | C10 | H10 | 50.1° | 55.7° |
C12 | C11 | C10 | H11 | 67.5° | 64.3° |
C11 | C12 | C13 | H14 | 87.6° | 97.3° |
O10 | P | O14 | C12 | 69.2° | 55.0° |
O10 | P | O01 | C01 | 30.6° | 55.0° |
O10 | P | O14 | O01 | 119.5° | 120.0° |
O10 | P | O14 | O11 | 119.2° | 120.0° |
O10 | P | O01 | O11 | 119.7° | 120.1° |
O10 | P | O11 | H20 | 0.0° | 179.9° |
O13 | C | C13 | C12 | 13.0° | 37.0° |
O13 | C | C13 | H15 | 119.5° | 118.5° |
O13 | C | C13 | H16 | 119.5° | 118.6° |
O13 | C | C13 | O | 131.3° | 155.2° |
C | O13 | C11 | H12 | 149.2° | 93.1° |
O13 | C | C13 | H14 | 105.8° | 81.2° |
O13 | C | H15 | H16 | 121.4° | 123.0° |
O14 | C12 | C13 | H13 | 123.4° | 122.7° |
C12 | O14 | P | O01 | 50.3° | 175.0° |
C12 | O14 | P | O11 | 171.6° | 65.0° |
O14 | C12 | C13 | C | 87.4° | 97.8° |
O14 | C12 | C13 | O | 30.5° | 20.4° |
O14 | C12 | C11 | H12 | 39.7° | 1.2° |
O14 | C12 | C13 | H14 | 153.9° | 144.0° |
C13 | C12 | O14 | P | 142.2° | 125.2° |
C12 | C13 | C | O | 118.3° | 118.2° |
C12 | C13 | C | H14 | 118.8° | 118.3° |
C12 | C13 | O | H14 | 122.9° | 123.7° |
C13 | C12 | C11 | H12 | 157.6° | 117.5° |
C12 | C13 | C | H15 | 106.5° | 155.5° |
C12 | C13 | C | H16 | 132.6° | 81.6° |
C12 | C13 | O | H22 | 180.0° | 180.0° |
C02 | C01 | O01 | H2 | 121.3° | 120.0° |
C02 | C01 | O01 | H3 | 121.3° | 120.0° |
C02 | C01 | O01 | P | 163.2° | 180.0° |
C01 | C02 | O02 | C03 | 119.0° | 119.4° |
C01 | C02 | O02 | H4 | 121.8° | 121.0° |
C01 | C02 | C03 | H4 | 122.2° | 121.0° |
C01 | C02 | O02 | C05 | 105.5° | 145.9° |
C01 | C02 | C03 | O03 | 162.4° | 119.9° |
C01 | C02 | C03 | C04 | 83.4° | 121.5° |
C02 | C01 | H2 | H3 | 115.7° | 120.1° |
C01 | C02 | C03 | H5 | 37.2° | 2.7° |
C01 | O01 | P | O14 | 150.0° | 175.0° |
C01 | O01 | P | O11 | 89.1° | 65.0° |
O01 | C01 | C02 | O02 | 132.7° | 66.5° |
O01 | C01 | C02 | C03 | 17.2° | 175.7° |
O01 | C01 | H2 | H3 | 115.7° | 120.0° |
O01 | C01 | C02 | H4 | 104.8° | 54.6° |
O14 | P | O01 | O11 | 120.9° | 120.0° |
P | O14 | C12 | H13 | 19.0° | 2.5° |
O14 | P | O11 | H20 | 119.5° | 60.0° |
P | O01 | C01 | H2 | 41.8° | 60.0° |
P | O01 | C01 | H3 | 75.5° | 60.0° |
O01 | P | O11 | H20 | 120.1° | 60.0° |
C | C13 | O | H14 | 122.3° | 123.6° |
C | C13 | C12 | H13 | 149.2° | 139.6° |
C13 | C | H15 | H16 | 121.4° | 122.9° |
C | C13 | O | H22 | 65.2° | 67.3° |
O02 | C02 | C03 | H4 | 120.2° | 119.5° |
O02 | C02 | C03 | O03 | 80.0° | 120.6° |
O02 | C02 | C03 | C04 | 34.2° | 2.0° |
C02 | O02 | C05 | N01 | 138.6° | 158.5° |
C02 | O02 | C05 | C04 | 11.5° | 40.0° |
O02 | C02 | C01 | H2 | 11.4° | 173.6° |
O02 | C02 | C01 | H3 | 105.9° | 53.5° |
O02 | C02 | C03 | H5 | 154.8° | 116.8° |
C02 | O02 | C05 | H7 | 102.7° | 78.5° |
C03 | C02 | O02 | C05 | 13.5° | 26.5° |
C02 | C03 | O03 | C04 | 110.5° | 114.7° |
C02 | C03 | O03 | H5 | 124.4° | 122.6° |
C02 | C03 | C04 | H5 | 119.7° | 118.8° |
C02 | C03 | C04 | C05 | 40.0° | 20.9° |
C02 | C03 | O03 | P01 | 106.4° | 120.0° |
C02 | C03 | C04 | O04 | 157.2° | 139.1° |
C03 | C02 | C01 | H2 | 104.2° | 55.7° |
C03 | C02 | C01 | H3 | 138.5° | 64.4° |
C02 | C03 | C04 | H6 | 78.2° | 97.4° |
O02 | C05 | N01 | C09 | 59.3° | 48.8° |
O02 | C05 | C04 | C03 | 33.0° | 37.0° |
O02 | C05 | N01 | C04 | 123.1° | 114.1° |
O02 | C05 | N01 | H7 | 119.1° | 123.0° |
O02 | C05 | C04 | H7 | 114.5° | 118.6° |
O02 | C05 | N01 | C06 | 120.9° | 130.9° |
O02 | C05 | C04 | O04 | 150.2° | 155.3° |
C05 | O02 | C02 | H4 | 132.7° | 93.1° |
O02 | C05 | C04 | H6 | 85.7° | 81.2° |
O | C13 | C12 | H13 | 92.9° | 102.3° |
O | C13 | C | H15 | 11.8° | 86.3° |
O | C13 | C | H16 | 109.2° | 36.6° |
O08 | P01 | O03 | C03 | 125.0° | 55.0° |
O08 | P01 | O07 | O03 | 119.8° | 120.0° |
O08 | P01 | O07 | O09 | 120.3° | 120.0° |
O08 | P01 | O03 | O09 | 119.7° | 120.0° |
O08 | P01 | O07 | H18 | 0.0° | 180.0° |
O08 | P01 | O09 | H19 | 0.0° | 60.0° |
C08 | C09 | N01 | H9 | 180.0° | 179.9° |
C08 | C09 | N01 | C05 | 180.0° | 179.7° |
C09 | C08 | C07 | H8 | 180.0° | 179.7° |
C08 | C09 | N01 | C06 | 0.1° | 0.0° |
C09 | C08 | C07 | O06 | 180.0° | 179.7° |
C09 | C08 | C07 | N | 0.1° | 0.8° |
C09 | N01 | C05 | C06 | 179.9° | 179.7° |
C09 | N01 | C05 | C04 | 63.8° | 65.3° |
N01 | C09 | C08 | C07 | 0.1° | 0.5° |
C09 | N01 | C06 | N | 0.1° | 0.3° |
C09 | N01 | C06 | O05 | 179.9° | 179.7° |
C09 | N01 | C05 | H7 | 178.3° | 171.8° |
N01 | C09 | C08 | H8 | 179.9° | 179.8° |
O03 | C03 | C04 | H5 | 125.1° | 122.6° |
C03 | O03 | P01 | O07 | 4.9° | 65.0° |
O03 | C03 | C04 | C05 | 75.1° | 97.8° |
C03 | O03 | P01 | O09 | 115.2° | 175.0° |
O03 | C03 | C04 | O04 | 42.1° | 20.4° |
O03 | C03 | C02 | H4 | 40.2° | 1.1° |
O03 | C03 | C04 | H6 | 166.7° | 144.0° |
C03 | C04 | C05 | N01 | 160.7° | 155.5° |
C03 | C04 | C05 | O04 | 117.2° | 118.3° |
C03 | C04 | C05 | H6 | 118.7° | 118.2° |
C04 | C03 | O03 | P01 | 143.0° | 125.2° |
C03 | C04 | O04 | H6 | 124.4° | 123.6° |
C04 | C03 | C02 | H4 | 154.4° | 117.5° |
C03 | C04 | C05 | H7 | 81.5° | 81.6° |
C03 | C04 | O04 | H17 | 180.0° | 180.0° |
O07 | P01 | O03 | O09 | 120.2° | 120.0° |
O07 | P01 | O09 | H19 | 120.4° | 60.1° |
N01 | C05 | C04 | H7 | 117.7° | 122.9° |
N01 | C05 | C04 | O04 | 82.1° | 86.3° |
C05 | N01 | C06 | N | 179.9° | 180.0° |
C05 | N01 | C06 | O05 | 0.1° | 0.0° |
N01 | C05 | C04 | H6 | 42.1° | 37.2° |
C05 | N01 | C09 | H9 | 0.0° | 0.2° |
C04 | C05 | N01 | C06 | 116.0° | 115.0° |
C05 | C04 | O04 | H6 | 123.6° | 123.6° |
C05 | C04 | C03 | H5 | 159.7° | 139.6° |
C05 | C04 | O04 | H17 | 68.0° | 67.3° |
C08 | C07 | O06 | N | 179.9° | 179.4° |
C08 | C07 | N | C06 | 0.1° | 0.5° |
C08 | C07 | N | H1 | 179.9° | 179.5° |
C07 | C08 | C09 | H9 | 179.9° | 179.5° |
P01 | O03 | C03 | H5 | 17.9° | 2.6° |
O03 | P01 | O07 | H18 | 119.8° | 60.0° |
O03 | P01 | O09 | H19 | 119.6° | 179.9° |
N01 | C06 | N | C07 | 0.1° | 0.0° |
N01 | C06 | N | O05 | 180.0° | 180.0° |
N01 | C06 | N | H1 | 179.9° | 180.0° |
C06 | N01 | C05 | H7 | 1.8° | 7.9° |
C06 | N01 | C09 | H9 | 179.9° | 180.0° |
O09 | P01 | O07 | H18 | 120.3° | 60.0° |
O04 | C04 | C03 | H5 | 83.0° | 102.2° |
O04 | C04 | C05 | H7 | 35.7° | 36.7° |
O06 | C07 | N | C06 | 180.0° | 180.0° |
O06 | C07 | N | H1 | 0.0° | 0.1° |
O06 | C07 | C08 | H8 | 0.0° | 0.1° |
C07 | N | C06 | H1 | 180.0° | 179.9° |
C07 | N | C06 | O05 | 179.9° | 180.0° |
N | C07 | C08 | H8 | 179.9° | 179.5° |
O05 | C06 | N | H1 | 0.1° | 0.1° |
H2 | C01 | C02 | H4 | 133.9° | 65.4° |
H3 | C01 | C02 | H4 | 16.6° | 174.5° |
H4 | C02 | C03 | H5 | 84.9° | 123.7° |
H5 | C03 | C04 | H6 | 41.6° | 21.4° |
H6 | C04 | C05 | H7 | 159.8° | 160.2° |
H6 | C04 | O04 | H17 | 55.6° | 56.3° |
H8 | C08 | C09 | H9 | 0.1° | 0.1° |
H10 | C10 | C11 | H12 | 172.8° | 65.4° |
H10 | C10 | O12 | H21 | 58.9° | 60.0° |
H11 | C10 | C11 | H12 | 55.2° | 174.5° |
H11 | C10 | O12 | H21 | 58.8° | 60.0° |
H12 | C11 | C12 | H13 | 84.1° | 123.7° |
H13 | C12 | C13 | H14 | 30.5° | 21.3° |
H14 | C13 | C | H15 | 134.7° | 37.3° |
H14 | C13 | C | H16 | 13.8° | 160.1° |
H14 | C13 | O | H22 | 57.1° | 56.3° |