CRB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O11 | sing | 1.34Å | 1.29Å | |
C1 | O12 | doub | 1.21Å | 1.25Å | |
C1 | C2 | sing | 1.51Å | 1.54Å | |
O11 | HOB | sing | 0.97Å | 0.95Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | C8 | sing | 1.53Å | 1.55Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C4 | O4 | sing | 1.43Å | 1.45Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | O5 | sing | 1.43Å | 1.39Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | C8 | sing | 1.53Å | 1.55Å | |
C6 | H6 | sing | 1.09Å | 1.12Å | |
C7 | P1 | sing | 1.82Å | 1.82Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
P1 | O91 | doub | 1.48Å | 1.48Å | |
P1 | O92 | sing | 1.61Å | 1.52Å | |
P1 | O93 | sing | 1.61Å | 1.58Å | |
O92 | HOP2 | sing | 0.97Å | 0.95Å | |
O93 | HOP3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O11 | C1 | O12 | 125.0° | 120.0° |
O11 | C1 | C2 | 115.1° | 120.0° |
C1 | O11 | HOB | 125.0° | 120.0° |
O12 | C1 | C2 | 119.7° | 120.0° |
C1 | C2 | O2 | 108.7° | 109.4° |
C1 | C2 | C3 | 115.2° | 109.5° |
C1 | C2 | C8 | 103.5° | 109.5° |
O2 | C2 | C3 | 108.3° | 109.4° |
O2 | C2 | C8 | 109.0° | 109.4° |
C2 | O2 | HO2 | 108.7° | 106.8° |
C3 | C2 | C8 | 112.0° | 109.5° |
C2 | C3 | C4 | 112.7° | 109.5° |
C2 | C3 | H31 | 111.0° | 109.4° |
C2 | C3 | H32 | 111.0° | 109.5° |
C2 | C8 | C6 | 109.6° | 109.4° |
C2 | C8 | H81 | 112.1° | 109.4° |
C2 | C8 | H82 | 112.1° | 109.4° |
C4 | C3 | H31 | 111.0° | 109.5° |
C4 | C3 | H32 | 111.0° | 109.5° |
C3 | C4 | O4 | 112.0° | 109.5° |
C3 | C4 | C5 | 108.9° | 109.5° |
C3 | C4 | H4 | 108.2° | 109.5° |
H31 | C3 | H32 | 99.3° | 109.4° |
O4 | C4 | C5 | 109.6° | 109.5° |
O4 | C4 | H4 | 107.4° | 109.4° |
C4 | O4 | HO4 | 112.0° | 106.8° |
C5 | C4 | H4 | 110.6° | 109.4° |
C4 | C5 | O5 | 109.4° | 109.5° |
C4 | C5 | C6 | 106.9° | 109.5° |
C4 | C5 | H5 | 112.8° | 109.4° |
O5 | C5 | C6 | 114.0° | 109.5° |
O5 | C5 | H5 | 105.6° | 109.4° |
C5 | O5 | HO5 | 109.5° | 106.9° |
C6 | C5 | H5 | 108.2° | 109.5° |
C5 | C6 | C7 | 116.2° | 109.4° |
C5 | C6 | C8 | 108.7° | 109.5° |
C5 | C6 | H6 | 104.8° | 109.5° |
C7 | C6 | C8 | 107.6° | 109.4° |
C7 | C6 | H6 | 105.9° | 109.5° |
C6 | C7 | P1 | 116.8° | 109.5° |
C6 | C7 | H71 | 109.5° | 109.5° |
C6 | C7 | H72 | 109.5° | 109.4° |
C8 | C6 | H6 | 113.8° | 109.6° |
C6 | C8 | H81 | 112.1° | 109.5° |
C6 | C8 | H82 | 112.1° | 109.5° |
P1 | C7 | H71 | 109.6° | 109.5° |
P1 | C7 | H72 | 109.6° | 109.4° |
C7 | P1 | O91 | 112.2° | 109.4° |
C7 | P1 | O92 | 105.1° | 109.5° |
C7 | P1 | O93 | 107.3° | 109.5° |
H71 | C7 | H72 | 100.6° | 109.5° |
H81 | C8 | H82 | 98.3° | 109.5° |
O91 | P1 | O92 | 111.3° | 109.4° |
O91 | P1 | O93 | 110.8° | 109.4° |
O92 | P1 | O93 | 109.9° | 109.5° |
P1 | O92 | HOP2 | 105.1° | 106.8° |
P1 | O93 | HOP3 | 107.3° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | C1 | O12 | C2 | 176.2° | 179.9° |
O11 | C1 | C2 | O2 | 21.2° | 180.0° |
O11 | C1 | C2 | C3 | 142.9° | 60.1° |
O11 | C1 | C2 | C8 | 94.5° | 60.0° |
O12 | C1 | O11 | HOB | 180.0° | 0.1° |
O12 | C1 | C2 | O2 | 162.2° | 0.1° |
O12 | C1 | C2 | C3 | 40.5° | 120.0° |
O12 | C1 | C2 | C8 | 82.1° | 119.9° |
C2 | C1 | O11 | HOB | 3.6° | 180.0° |
C1 | C2 | O2 | C3 | 125.8° | 119.9° |
C1 | C2 | O2 | C8 | 112.1° | 120.0° |
C1 | C2 | C3 | C8 | 117.9° | 120.1° |
C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
C1 | C2 | C3 | C4 | 168.2° | 180.0° |
C1 | C2 | C3 | H31 | 66.5° | 60.0° |
C1 | C2 | C3 | H32 | 43.0° | 59.9° |
C1 | C2 | C8 | C6 | 176.0° | 180.0° |
C1 | C2 | C8 | H81 | 50.8° | 60.0° |
C1 | C2 | C8 | H82 | 58.8° | 60.0° |
O2 | C2 | C3 | C8 | 120.2° | 120.0° |
O2 | C2 | C3 | C4 | 69.9° | 60.0° |
O2 | C2 | C3 | H31 | 55.4° | 180.0° |
O2 | C2 | C3 | H32 | 164.9° | 60.0° |
O2 | C2 | C8 | C6 | 68.5° | 60.0° |
O2 | C2 | C8 | H81 | 166.3° | 180.0° |
O2 | C2 | C8 | H82 | 56.7° | 60.0° |
C3 | C2 | O2 | HO2 | 54.1° | 60.0° |
C2 | C3 | C4 | H31 | 125.3° | 119.9° |
C2 | C3 | C4 | H32 | 125.3° | 120.1° |
C2 | C3 | H31 | H32 | 116.9° | 120.0° |
C2 | C3 | C4 | O4 | 178.0° | 180.0° |
C2 | C3 | C4 | C5 | 56.6° | 59.9° |
C2 | C3 | C4 | H4 | 63.7° | 60.1° |
C3 | C2 | C8 | C6 | 51.3° | 60.0° |
C3 | C2 | C8 | H81 | 73.9° | 60.0° |
C3 | C2 | C8 | H82 | 176.5° | 180.0° |
C8 | C2 | O2 | HO2 | 67.9° | 179.9° |
C8 | C2 | C3 | C4 | 50.3° | 59.9° |
C8 | C2 | C3 | H31 | 175.6° | 60.0° |
C8 | C2 | C3 | H32 | 74.9° | 180.0° |
C2 | C8 | C6 | C5 | 60.7° | 60.0° |
C2 | C8 | C6 | C7 | 172.7° | 180.0° |
C2 | C8 | C6 | H81 | 125.2° | 120.0° |
C2 | C8 | C6 | H82 | 125.2° | 120.0° |
C2 | C8 | C6 | H6 | 55.7° | 60.0° |
C2 | C8 | H81 | H82 | 118.1° | 119.9° |
C4 | C3 | H31 | H32 | 116.8° | 120.0° |
C3 | C4 | O4 | C5 | 121.0° | 120.1° |
C3 | C4 | O4 | H4 | 118.7° | 120.0° |
C3 | C4 | C5 | H4 | 118.8° | 120.0° |
C3 | C4 | O4 | HO4 | 180.0° | 59.9° |
C3 | C4 | C5 | O5 | 171.5° | 180.0° |
C3 | C4 | C5 | C6 | 64.6° | 59.9° |
C3 | C4 | C5 | H5 | 54.3° | 60.1° |
H31 | C3 | C4 | O4 | 56.7° | 60.1° |
H31 | C3 | C4 | C5 | 178.1° | 60.1° |
H31 | C3 | C4 | H4 | 61.6° | 180.0° |
H32 | C3 | C4 | O4 | 52.8° | 59.9° |
H32 | C3 | C4 | C5 | 68.7° | 180.0° |
H32 | C3 | C4 | H4 | 171.0° | 60.0° |
O4 | C4 | C5 | H4 | 118.3° | 119.9° |
O4 | C4 | C5 | O5 | 48.6° | 59.9° |
O4 | C4 | C5 | C6 | 172.5° | 180.0° |
O4 | C4 | C5 | H5 | 68.6° | 60.1° |
C5 | C4 | O4 | HO4 | 59.0° | 180.0° |
C4 | C5 | O5 | C6 | 119.7° | 120.1° |
C4 | C5 | O5 | H5 | 121.7° | 119.9° |
C4 | C5 | C6 | H5 | 121.8° | 119.9° |
C4 | C5 | O5 | HO5 | 180.0° | 60.0° |
C4 | C5 | C6 | C7 | 171.3° | 180.0° |
C4 | C5 | C6 | C8 | 67.3° | 60.0° |
C4 | C5 | C6 | H6 | 54.8° | 60.1° |
H4 | C4 | O4 | HO4 | 61.3° | 60.1° |
H4 | C4 | C5 | O5 | 69.7° | 60.0° |
H4 | C4 | C5 | C6 | 54.2° | 60.1° |
H4 | C4 | C5 | H5 | 173.1° | 179.9° |
O5 | C5 | C6 | H5 | 117.1° | 120.0° |
O5 | C5 | C6 | C7 | 50.2° | 60.0° |
O5 | C5 | C6 | C8 | 171.7° | 179.9° |
O5 | C5 | C6 | H6 | 66.3° | 60.0° |
C6 | C5 | O5 | HO5 | 60.3° | 180.0° |
C5 | C6 | C7 | C8 | 122.1° | 120.0° |
C5 | C6 | C7 | H6 | 115.8° | 119.9° |
C5 | C6 | C8 | H6 | 116.4° | 120.0° |
C5 | C6 | C7 | P1 | 165.4° | 164.0° |
C5 | C6 | C7 | H71 | 40.1° | 43.9° |
C5 | C6 | C7 | H72 | 69.3° | 76.1° |
C5 | C6 | C8 | H81 | 64.6° | 59.9° |
C5 | C6 | C8 | H82 | 174.1° | 180.0° |
H5 | C5 | O5 | HO5 | 58.3° | 60.0° |
H5 | C5 | C6 | C7 | 67.0° | 60.0° |
H5 | C5 | C6 | C8 | 54.5° | 59.9° |
H5 | C5 | C6 | H6 | 176.6° | 180.0° |
C7 | C6 | C8 | H6 | 117.0° | 120.0° |
C6 | C7 | P1 | H71 | 125.3° | 120.0° |
C6 | C7 | P1 | H72 | 125.3° | 119.9° |
C6 | C7 | H71 | H72 | 115.3° | 120.0° |
C7 | C6 | C8 | H81 | 62.0° | 60.0° |
C7 | C6 | C8 | H82 | 47.5° | 60.1° |
C6 | C7 | P1 | O91 | 62.5° | 54.5° |
C6 | C7 | P1 | O92 | 176.4° | 174.4° |
C6 | C7 | P1 | O93 | 59.4° | 65.5° |
C8 | C6 | C7 | P1 | 72.5° | 76.0° |
C8 | C6 | C7 | H71 | 162.2° | 163.9° |
C8 | C6 | C7 | H72 | 52.8° | 43.9° |
C6 | C8 | H81 | H82 | 118.1° | 120.1° |
H6 | C6 | C7 | P1 | 49.6° | 44.0° |
H6 | C6 | C7 | H71 | 75.7° | 76.0° |
H6 | C6 | C7 | H72 | 174.9° | 164.0° |
H6 | C6 | C8 | H81 | 179.1° | 180.0° |
H6 | C6 | C8 | H82 | 69.5° | 59.9° |
P1 | C7 | H71 | H72 | 115.3° | 120.0° |
C7 | P1 | O91 | O92 | 117.5° | 120.0° |
C7 | P1 | O91 | O93 | 119.9° | 120.0° |
C7 | P1 | O92 | O93 | 115.2° | 120.1° |
C7 | P1 | O92 | HOP2 | 180.0° | 180.0° |
C7 | P1 | O93 | HOP3 | 180.0° | 60.1° |
H71 | C7 | P1 | O91 | 172.3° | 65.6° |
H71 | C7 | P1 | O92 | 51.1° | 54.4° |
H71 | C7 | P1 | O93 | 65.9° | 174.5° |
H72 | C7 | P1 | O91 | 62.8° | 174.4° |
H72 | C7 | P1 | O92 | 58.3° | 65.6° |
H72 | C7 | P1 | O93 | 175.3° | 54.5° |
O91 | P1 | O92 | O93 | 123.1° | 119.9° |
O91 | P1 | O92 | HOP2 | 58.3° | 60.1° |
O91 | P1 | O93 | HOP3 | 57.2° | 180.0° |
O92 | P1 | O93 | HOP3 | 66.2° | 60.1° |
O93 | P1 | O92 | HOP2 | 64.8° | 59.9° |