DII
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
P1 | O1 | doub | 1.48Å | 1.50Å | |
P1 | O2 | sing | 1.61Å | 1.54Å | |
P1 | O3 | sing | 1.61Å | 1.57Å | |
P1 | C7 | sing | 1.82Å | 1.64Å | |
O2 | C1 | sing | 1.43Å | 1.44Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | C3 | sing | 1.53Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C2 | H23 | sing | 1.09Å | 1.12Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C3 | H33 | sing | 1.09Å | 1.12Å | |
O3 | C4 | sing | 1.43Å | 1.46Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | C6 | sing | 1.53Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C5 | H53 | sing | 1.09Å | 1.11Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C6 | H63 | sing | 1.09Å | 1.11Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C7 | H73 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | P1 | O2 | 109.1° | 109.4° |
O1 | P1 | O3 | 109.8° | 109.5° |
O1 | P1 | C7 | 111.4° | 109.4° |
O2 | P1 | O3 | 105.6° | 109.5° |
O2 | P1 | C7 | 109.2° | 109.4° |
P1 | O2 | C1 | 120.3° | 106.9° |
O3 | P1 | C7 | 111.5° | 109.5° |
P1 | O3 | C4 | 116.6° | 106.8° |
P1 | C7 | H71 | 111.4° | 109.5° |
P1 | C7 | H72 | 111.5° | 109.5° |
P1 | C7 | H73 | 111.5° | 109.5° |
O2 | C1 | C2 | 111.9° | 109.5° |
O2 | C1 | C3 | 113.1° | 109.5° |
O2 | C1 | H1 | 106.1° | 109.4° |
C2 | C1 | C3 | 112.0° | 109.5° |
C2 | C1 | H1 | 107.3° | 109.5° |
C1 | C2 | H21 | 111.9° | 109.5° |
C1 | C2 | H22 | 111.3° | 109.5° |
C1 | C2 | H23 | 111.3° | 109.4° |
C3 | C1 | H1 | 105.9° | 109.5° |
C1 | C3 | H31 | 113.1° | 109.5° |
C1 | C3 | H32 | 110.9° | 109.5° |
C1 | C3 | H33 | 110.9° | 109.5° |
H21 | C2 | H22 | 111.4° | 109.5° |
H21 | C2 | H23 | 111.3° | 109.4° |
H22 | C2 | H23 | 99.1° | 109.4° |
H31 | C3 | H32 | 110.8° | 109.5° |
H31 | C3 | H33 | 110.9° | 109.5° |
H32 | C3 | H33 | 99.4° | 109.5° |
O3 | C4 | C5 | 114.0° | 109.4° |
O3 | C4 | C6 | 113.4° | 109.5° |
O3 | C4 | H4 | 103.6° | 109.4° |
C5 | C4 | C6 | 110.3° | 109.5° |
C5 | C4 | H4 | 107.1° | 109.4° |
C4 | C5 | H51 | 114.0° | 109.5° |
C4 | C5 | H52 | 110.5° | 109.5° |
C4 | C5 | H53 | 110.5° | 109.5° |
C6 | C4 | H4 | 107.9° | 109.5° |
C4 | C6 | H61 | 113.3° | 109.5° |
C4 | C6 | H62 | 110.8° | 109.4° |
C4 | C6 | H63 | 110.8° | 109.5° |
H51 | C5 | H52 | 110.5° | 109.4° |
H51 | C5 | H53 | 110.6° | 109.5° |
H52 | C5 | H53 | 99.8° | 109.5° |
H61 | C6 | H62 | 110.8° | 109.6° |
H61 | C6 | H63 | 110.7° | 109.4° |
H62 | C6 | H63 | 99.6° | 109.5° |
H71 | C7 | H72 | 111.5° | 109.5° |
H71 | C7 | H73 | 111.4° | 109.5° |
H72 | C7 | H73 | 98.9° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | P1 | O2 | O3 | 118.0° | 120.0° |
O1 | P1 | O2 | C7 | 122.0° | 119.9° |
O1 | P1 | O3 | C7 | 124.0° | 120.0° |
O1 | P1 | O2 | C1 | 51.1° | 50.3° |
O1 | P1 | O3 | C4 | 165.2° | 57.0° |
O1 | P1 | C7 | H71 | 180.0° | 179.9° |
O1 | P1 | C7 | H72 | 54.7° | 59.9° |
O1 | P1 | C7 | H73 | 54.8° | 60.0° |
O2 | P1 | O3 | C7 | 118.5° | 120.0° |
P1 | O2 | C1 | C2 | 115.7° | 125.2° |
P1 | O2 | C1 | C3 | 116.6° | 114.8° |
P1 | O2 | C1 | H1 | 1.0° | 5.2° |
O2 | P1 | O3 | C4 | 47.7° | 63.0° |
O2 | P1 | C7 | H71 | 59.3° | 60.0° |
O2 | P1 | C7 | H72 | 175.4° | 60.0° |
O2 | P1 | C7 | H73 | 65.9° | 179.9° |
O3 | P1 | O2 | C1 | 169.1° | 170.4° |
P1 | O3 | C4 | C5 | 96.7° | 125.4° |
P1 | O3 | C4 | C6 | 136.0° | 114.6° |
P1 | O3 | C4 | H4 | 19.4° | 5.5° |
O3 | P1 | C7 | H71 | 57.0° | 60.0° |
O3 | P1 | C7 | H72 | 68.3° | 179.9° |
O3 | P1 | C7 | H73 | 177.8° | 60.0° |
C7 | P1 | O2 | C1 | 70.9° | 69.6° |
C7 | P1 | O3 | C4 | 70.9° | 177.0° |
P1 | C7 | H71 | H72 | 125.3° | 120.0° |
P1 | C7 | H71 | H73 | 125.2° | 120.0° |
P1 | C7 | H72 | H73 | 117.4° | 120.0° |
O2 | C1 | C2 | C3 | 128.2° | 120.0° |
O2 | C1 | C2 | H1 | 116.0° | 119.9° |
O2 | C1 | C3 | H1 | 115.7° | 119.9° |
O2 | C1 | C2 | H21 | 180.0° | 180.0° |
O2 | C1 | C2 | H22 | 54.7° | 59.9° |
O2 | C1 | C2 | H23 | 54.8° | 60.1° |
O2 | C1 | C3 | H31 | 180.0° | 64.8° |
O2 | C1 | C3 | H32 | 54.8° | 55.2° |
O2 | C1 | C3 | H33 | 54.7° | 175.1° |
C2 | C1 | C3 | H1 | 116.7° | 120.0° |
C1 | C2 | H21 | H22 | 125.3° | 120.1° |
C1 | C2 | H21 | H23 | 125.2° | 119.9° |
C1 | C2 | H22 | H23 | 117.2° | 119.9° |
C2 | C1 | C3 | H31 | 52.4° | 55.2° |
C2 | C1 | C3 | H32 | 72.8° | 175.2° |
C2 | C1 | C3 | H33 | 177.7° | 64.8° |
C3 | C1 | C2 | H21 | 51.7° | 60.0° |
C3 | C1 | C2 | H22 | 177.0° | 179.9° |
C3 | C1 | C2 | H23 | 73.5° | 60.0° |
C1 | C3 | H31 | H32 | 125.3° | 120.0° |
C1 | C3 | H31 | H33 | 125.3° | 120.0° |
C1 | C3 | H32 | H33 | 116.8° | 120.0° |
H1 | C1 | C2 | H21 | 64.1° | 60.1° |
H1 | C1 | C2 | H22 | 61.2° | 60.1° |
H1 | C1 | C2 | H23 | 170.7° | 180.0° |
H1 | C1 | C3 | H31 | 64.3° | 175.2° |
H1 | C1 | C3 | H32 | 170.5° | 64.7° |
H1 | C1 | C3 | H33 | 61.0° | 55.2° |
H21 | C2 | H22 | H23 | 117.2° | 120.0° |
H31 | C3 | H32 | H33 | 116.7° | 120.0° |
O3 | C4 | C5 | C6 | 128.9° | 120.0° |
O3 | C4 | C5 | H4 | 114.0° | 119.9° |
O3 | C4 | C6 | H4 | 114.1° | 120.0° |
O3 | C4 | C5 | H51 | 180.0° | 175.1° |
O3 | C4 | C5 | H52 | 54.8° | 55.2° |
O3 | C4 | C5 | H53 | 54.7° | 64.8° |
O3 | C4 | C6 | H61 | 180.0° | 60.1° |
O3 | C4 | C6 | H62 | 54.8° | 60.0° |
O3 | C4 | C6 | H63 | 54.8° | 180.0° |
C5 | C4 | C6 | H4 | 116.6° | 120.0° |
C4 | C5 | H51 | H52 | 125.2° | 120.0° |
C4 | C5 | H51 | H53 | 125.3° | 120.0° |
C4 | C5 | H52 | H53 | 116.4° | 120.0° |
C5 | C4 | C6 | H61 | 50.8° | 59.9° |
C5 | C4 | C6 | H62 | 74.5° | 180.0° |
C5 | C4 | C6 | H63 | 176.0° | 60.0° |
C6 | C4 | C5 | H51 | 51.1° | 64.8° |
C6 | C4 | C5 | H52 | 176.3° | 175.3° |
C6 | C4 | C5 | H53 | 74.2° | 55.2° |
C4 | C6 | H61 | H62 | 125.3° | 120.0° |
C4 | C6 | H61 | H63 | 125.2° | 120.0° |
C4 | C6 | H62 | H63 | 116.7° | 120.0° |
H4 | C4 | C5 | H51 | 66.0° | 55.2° |
H4 | C4 | C5 | H52 | 59.2° | 64.7° |
H4 | C4 | C5 | H53 | 168.7° | 175.2° |
H4 | C4 | C6 | H61 | 65.9° | 179.9° |
H4 | C4 | C6 | H62 | 168.8° | 60.0° |
H4 | C4 | C6 | H63 | 59.3° | 60.0° |
H51 | C5 | H52 | H53 | 116.4° | 120.0° |
H61 | C6 | H62 | H63 | 116.6° | 120.0° |
H71 | C7 | H72 | H73 | 117.3° | 120.0° |