VTB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O6 | C1 | sing | 1.43Å | 1.43Å | |
O8 | C2 | sing | 1.43Å | 1.43Å | |
C1 | C2 | sing | 1.53Å | 1.55Å | |
C1 | C7 | sing | 1.53Å | 1.52Å | |
O12 | C10 | sing | 1.43Å | 1.45Å | |
O12 | P15 | sing | 1.61Å | 1.62Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
O16 | P15 | doub | 1.48Å | 1.60Å | |
C10 | C7 | sing | 1.53Å | 1.54Å | |
O17 | P15 | sing | 1.61Å | 1.61Å | |
P15 | O18 | sing | 1.61Å | 1.62Å | |
C7 | O4 | sing | 1.43Å | 1.44Å | |
C3 | O15 | sing | 1.43Å | 1.44Å | |
C3 | C20 | sing | 1.53Å | 1.52Å | |
O4 | C20 | sing | 1.43Å | 1.44Å | |
C20 | O20 | sing | 1.43Å | 1.43Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C21 | O22 | sing | 1.43Å | 1.42Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O6 | H4 | sing | 0.97Å | 0.95Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
O8 | H6 | sing | 0.97Å | 0.95Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
O15 | H9 | sing | 0.97Å | 0.95Å | |
O17 | H10 | sing | 0.97Å | 0.95Å | |
O18 | H11 | sing | 0.97Å | 0.95Å | |
O20 | H12 | sing | 0.97Å | 0.95Å | |
C21 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
O22 | H15 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O6 | C1 | C2 | 117.3° | 109.5° |
O6 | C1 | C7 | 106.9° | 109.5° |
O6 | C1 | H1 | 105.6° | 109.6° |
C1 | O6 | H4 | 109.5° | 114.0° |
O8 | C2 | C1 | 112.5° | 109.5° |
O8 | C2 | C3 | 109.0° | 109.5° |
O8 | C2 | H2 | 106.7° | 109.6° |
C2 | O8 | H6 | 109.5° | 114.0° |
C2 | C1 | C7 | 116.7° | 109.1° |
C1 | C2 | C3 | 117.1° | 109.0° |
C2 | C1 | H1 | 104.4° | 109.5° |
C1 | C2 | H2 | 105.3° | 109.5° |
C1 | C7 | C10 | 108.3° | 109.5° |
C1 | C7 | O4 | 110.3° | 109.4° |
C7 | C1 | H1 | 104.7° | 109.5° |
C1 | C7 | H5 | 106.7° | 109.5° |
C10 | O12 | P15 | 118.8° | 123.0° |
O12 | C10 | C7 | 113.4° | 109.4° |
O12 | C10 | H7 | 108.5° | 109.5° |
O12 | C10 | H8 | 108.5° | 109.5° |
O12 | P15 | O16 | 115.3° | 109.4° |
O12 | P15 | O17 | 109.8° | 109.5° |
O12 | P15 | O18 | 107.2° | 109.5° |
C2 | C3 | O15 | 111.0° | 109.5° |
C2 | C3 | C20 | 111.3° | 109.2° |
C3 | C2 | H2 | 105.4° | 109.6° |
C2 | C3 | H3 | 107.5° | 109.6° |
O16 | P15 | O17 | 108.0° | 109.5° |
O16 | P15 | O18 | 108.6° | 109.5° |
C10 | C7 | O4 | 117.1° | 109.5° |
C10 | C7 | H5 | 106.4° | 109.5° |
C7 | C10 | H7 | 108.5° | 109.4° |
C7 | C10 | H8 | 108.5° | 109.5° |
O17 | P15 | O18 | 107.6° | 109.5° |
P15 | O17 | H10 | 109.5° | 114.0° |
P15 | O18 | H11 | 109.5° | 114.0° |
C7 | O4 | C20 | 112.8° | 114.1° |
O4 | C7 | H5 | 107.5° | 109.5° |
O15 | C3 | C20 | 110.3° | 109.5° |
O15 | C3 | H3 | 108.8° | 109.6° |
C3 | O15 | H9 | 109.5° | 114.0° |
C3 | C20 | O4 | 104.0° | 109.4° |
C3 | C20 | O20 | 108.7° | 109.4° |
C3 | C20 | C21 | 113.8° | 109.5° |
C20 | C3 | H3 | 107.8° | 109.5° |
O4 | C20 | O20 | 113.9° | 109.5° |
O4 | C20 | C21 | 114.5° | 109.6° |
O20 | C20 | C21 | 102.1° | 109.5° |
C20 | O20 | H12 | 109.5° | 114.0° |
C20 | C21 | O22 | 114.3° | 109.5° |
C20 | C21 | H13 | 108.3° | 109.5° |
C20 | C21 | H14 | 108.3° | 109.5° |
O22 | C21 | H13 | 108.2° | 109.4° |
O22 | C21 | H14 | 108.2° | 109.4° |
C21 | O22 | H15 | 109.5° | 114.1° |
H7 | C10 | H8 | 109.5° | 109.5° |
H13 | C21 | H14 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O6 | C1 | C2 | O8 | 25.5° | 56.9° |
O6 | C1 | C2 | C7 | 128.7° | 119.9° |
O6 | C1 | C2 | H1 | 116.4° | 120.2° |
O6 | C1 | C7 | H1 | 111.7° | 120.2° |
O6 | C1 | C2 | C3 | 152.9° | 62.9° |
O6 | C1 | C7 | C10 | 5.8° | 57.7° |
O6 | C1 | C7 | O4 | 135.2° | 62.3° |
O6 | C1 | C2 | H2 | 90.4° | 177.2° |
O6 | C1 | C7 | H5 | 108.3° | 177.7° |
O8 | C2 | C1 | C3 | 127.5° | 119.9° |
O8 | C2 | C1 | H2 | 115.9° | 120.2° |
O8 | C2 | C1 | C7 | 103.3° | 176.9° |
O8 | C2 | C3 | H2 | 114.2° | 120.3° |
O8 | C2 | C3 | O15 | 103.9° | 63.3° |
O8 | C2 | C3 | C20 | 132.8° | 176.8° |
O8 | C2 | C1 | H1 | 141.8° | 63.3° |
O8 | C2 | C3 | H3 | 14.9° | 56.9° |
C2 | C1 | C7 | H1 | 114.7° | 119.9° |
C1 | C2 | C3 | H2 | 116.6° | 119.9° |
C2 | C1 | C7 | C10 | 127.7° | 177.6° |
C2 | C1 | C7 | O4 | 1.6° | 57.6° |
C1 | C2 | C3 | O15 | 126.9° | 176.9° |
C1 | C2 | C3 | C20 | 3.6° | 57.0° |
C1 | C2 | C3 | H3 | 114.3° | 62.9° |
C2 | C1 | O6 | H4 | 180.0° | 59.9° |
C2 | C1 | C7 | H5 | 118.1° | 62.4° |
C1 | C2 | O8 | H6 | 180.0° | 60.0° |
C1 | C7 | C10 | O12 | 84.0° | 175.0° |
C7 | C1 | C2 | C3 | 24.2° | 57.0° |
C1 | C7 | C10 | O4 | 125.4° | 119.9° |
C1 | C7 | C10 | H5 | 114.4° | 120.0° |
C1 | C7 | O4 | H5 | 115.9° | 120.0° |
C1 | C7 | O4 | C20 | 52.2° | 61.2° |
C7 | C1 | C2 | H2 | 140.9° | 62.9° |
C7 | C1 | O6 | H4 | 46.8° | 179.6° |
C1 | C7 | C10 | H7 | 36.6° | 65.0° |
C1 | C7 | C10 | H8 | 155.4° | 55.0° |
C10 | O12 | P15 | O16 | 178.4° | 55.0° |
O12 | C10 | C7 | H7 | 120.6° | 120.0° |
O12 | C10 | C7 | H8 | 120.6° | 120.1° |
C10 | O12 | P15 | O17 | 59.3° | 174.9° |
C10 | O12 | P15 | O18 | 57.3° | 65.0° |
O12 | C10 | C7 | O4 | 150.6° | 65.0° |
O12 | C10 | C7 | H5 | 30.4° | 55.0° |
O12 | C10 | H7 | H8 | 118.2° | 120.1° |
O12 | P15 | O16 | O17 | 123.3° | 120.0° |
O12 | P15 | O16 | O18 | 120.3° | 120.0° |
P15 | O12 | C10 | C7 | 107.9° | 180.0° |
O12 | P15 | O17 | O18 | 116.4° | 120.0° |
P15 | O12 | C10 | H7 | 131.6° | 60.0° |
P15 | O12 | C10 | H8 | 12.7° | 60.0° |
O12 | P15 | O17 | H10 | 126.5° | 180.0° |
O12 | P15 | O18 | H11 | 125.2° | 60.0° |
C2 | C3 | O15 | C20 | 123.8° | 119.7° |
C2 | C3 | O15 | H3 | 118.1° | 120.2° |
C2 | C3 | C20 | H3 | 117.7° | 119.9° |
C2 | C3 | C20 | O4 | 51.0° | 57.6° |
C2 | C3 | C20 | O20 | 70.6° | 62.4° |
C2 | C3 | C20 | C21 | 176.3° | 177.6° |
C3 | C2 | C1 | H1 | 90.7° | 176.9° |
C3 | C2 | O8 | H6 | 48.3° | 179.5° |
C2 | C3 | O15 | H9 | 180.0° | 60.0° |
O16 | P15 | O17 | O18 | 117.1° | 120.0° |
O16 | P15 | O17 | H10 | 0.0° | 60.0° |
O16 | P15 | O18 | H11 | 0.0° | 180.0° |
C10 | C7 | O4 | H5 | 119.6° | 120.0° |
C10 | C7 | O4 | C20 | 176.6° | 178.8° |
C10 | C7 | C1 | H1 | 117.5° | 62.5° |
C7 | C10 | H7 | H8 | 118.2° | 120.0° |
O17 | P15 | O18 | H11 | 116.7° | 60.0° |
O18 | P15 | O17 | H10 | 117.1° | 60.0° |
C7 | O4 | C20 | C3 | 81.6° | 61.1° |
C7 | O4 | C20 | O20 | 36.7° | 58.7° |
C7 | O4 | C20 | C21 | 153.7° | 178.8° |
O4 | C7 | C1 | H1 | 113.1° | 177.5° |
O4 | C7 | C10 | H7 | 88.8° | 54.9° |
O4 | C7 | C10 | H8 | 30.0° | 174.9° |
O15 | C3 | C20 | H3 | 118.7° | 120.1° |
O15 | C3 | C20 | O4 | 174.7° | 177.5° |
O15 | C3 | C20 | O20 | 53.0° | 57.6° |
O15 | C3 | C20 | C21 | 60.0° | 62.4° |
O15 | C3 | C2 | H2 | 10.3° | 57.0° |
C3 | C20 | O4 | O20 | 118.2° | 119.9° |
C3 | C20 | O4 | C21 | 124.8° | 120.0° |
C3 | C20 | O20 | C21 | 120.6° | 120.0° |
C3 | C20 | C21 | O22 | 74.8° | 180.0° |
C20 | C3 | C2 | H2 | 113.0° | 62.9° |
C20 | C3 | O15 | H9 | 56.2° | 179.7° |
C3 | C20 | O20 | H12 | 180.0° | 180.0° |
C3 | C20 | C21 | H13 | 164.5° | 60.0° |
C3 | C20 | C21 | H14 | 45.9° | 60.1° |
O4 | C20 | O20 | C21 | 124.0° | 120.1° |
O4 | C20 | C21 | O22 | 44.6° | 60.0° |
O4 | C20 | C3 | H3 | 66.7° | 62.4° |
C20 | O4 | C7 | H5 | 63.8° | 58.8° |
O4 | C20 | O20 | H12 | 64.5° | 60.1° |
O4 | C20 | C21 | H13 | 76.1° | 180.0° |
O4 | C20 | C21 | H14 | 165.4° | 59.9° |
O20 | C20 | C21 | O22 | 168.2° | 60.0° |
O20 | C20 | C3 | H3 | 171.7° | 177.7° |
O20 | C20 | C21 | H13 | 47.5° | 60.0° |
O20 | C20 | C21 | H14 | 71.1° | 179.9° |
C20 | C21 | O22 | H13 | 120.7° | 120.0° |
C20 | C21 | O22 | H14 | 120.7° | 120.0° |
C21 | C20 | C3 | H3 | 58.6° | 57.7° |
C21 | C20 | O20 | H12 | 59.5° | 60.0° |
C20 | C21 | H13 | H14 | 117.8° | 120.1° |
C20 | C21 | O22 | H15 | 180.0° | 180.0° |
O22 | C21 | H13 | H14 | 117.8° | 119.9° |
H1 | C1 | C2 | H2 | 25.9° | 57.0° |
H1 | C1 | O6 | H4 | 64.3° | 60.2° |
H1 | C1 | C7 | H5 | 3.3° | 57.5° |
H2 | C2 | C3 | H3 | 129.1° | 177.2° |
H2 | C2 | O8 | H6 | 65.0° | 60.2° |
H3 | C3 | O15 | H9 | 61.9° | 60.2° |
H5 | C7 | C10 | H7 | 151.0° | 175.0° |
H5 | C7 | C10 | H8 | 90.2° | 65.0° |
H13 | C21 | O22 | H15 | 59.2° | 60.0° |
H14 | C21 | O22 | H15 | 59.3° | 60.0° |