GMB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.43Å | 1.39Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O1 | P1 | sing | 1.61Å | 1.50Å | |
OP3 | P1 | doub | 1.48Å | 1.49Å | |
OP1 | P1 | sing | 1.61Å | 1.49Å | |
P1 | OP2 | sing | 1.61Å | 1.49Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.43Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O7 | P2 | sing | 1.61Å | 1.50Å | |
P2 | OP5 | doub | 1.48Å | 1.49Å | |
P2 | OP6 | sing | 1.61Å | 1.50Å | |
P2 | OP4 | sing | 1.61Å | 1.48Å | |
O3 | C3 | sing | 1.43Å | 1.42Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.41Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O5 | C5 | sing | 1.43Å | 1.43Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C7 | O7 | sing | 1.43Å | 1.43Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
OP1 | HOP1 | sing | 0.97Å | 0.95Å | |
OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
OP4 | HOP4 | sing | 0.97Å | 0.95Å | |
OP6 | HOP6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 114.8° | 109.5° |
O1 | C1 | O5 | 116.0° | 109.5° |
O1 | C1 | H1 | 99.6° | 109.5° |
C1 | O1 | P1 | 124.3° | 123.0° |
C2 | C1 | O5 | 106.1° | 109.4° |
C2 | C1 | H1 | 110.8° | 109.5° |
C1 | C2 | C3 | 111.8° | 109.2° |
C1 | C2 | O2 | 117.8° | 109.5° |
C1 | C2 | H2 | 103.6° | 109.5° |
O5 | C1 | H1 | 109.4° | 109.5° |
C1 | O5 | C5 | 106.2° | 114.1° |
O1 | P1 | OP3 | 108.9° | 109.5° |
O1 | P1 | OP1 | 112.5° | 109.4° |
O1 | P1 | OP2 | 106.9° | 109.5° |
OP3 | P1 | OP1 | 109.0° | 109.5° |
OP3 | P1 | OP2 | 109.5° | 109.5° |
OP1 | P1 | OP2 | 109.9° | 109.5° |
P1 | OP1 | HOP1 | 109.5° | 114.0° |
P1 | OP2 | HOP2 | 109.5° | 114.0° |
C3 | C2 | O2 | 115.1° | 109.5° |
C3 | C2 | H2 | 107.3° | 109.5° |
C2 | C3 | O3 | 116.0° | 109.5° |
C2 | C3 | C4 | 100.2° | 109.0° |
C2 | C3 | H3 | 112.6° | 109.6° |
O2 | C2 | H2 | 99.1° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
O7 | P2 | OP5 | 111.2° | 109.5° |
O7 | P2 | OP6 | 108.6° | 109.5° |
O7 | P2 | OP4 | 107.8° | 109.5° |
P2 | O7 | C7 | 120.2° | 123.0° |
OP5 | P2 | OP6 | 110.8° | 109.5° |
OP5 | P2 | OP4 | 109.6° | 109.4° |
OP6 | P2 | OP4 | 108.8° | 109.5° |
P2 | OP6 | HOP6 | 109.5° | 114.0° |
P2 | OP4 | HOP4 | 109.5° | 114.0° |
O3 | C3 | C4 | 112.5° | 109.5° |
O3 | C3 | H3 | 100.3° | 109.7° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C4 | C3 | H3 | 116.0° | 109.5° |
C3 | C4 | C5 | 105.6° | 109.1° |
C3 | C4 | O4 | 116.1° | 109.5° |
C3 | C4 | H4 | 109.6° | 109.5° |
C5 | C4 | O4 | 114.6° | 109.6° |
C5 | C4 | H4 | 111.4° | 109.5° |
C4 | C5 | O5 | 109.0° | 109.4° |
C4 | C5 | C6 | 106.1° | 109.4° |
C4 | C5 | H5 | 113.7° | 109.5° |
O4 | C4 | H4 | 99.6° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.0° |
O5 | C5 | C6 | 113.9° | 109.5° |
O5 | C5 | H5 | 105.8° | 109.5° |
C6 | C5 | H5 | 108.7° | 109.4° |
C5 | C6 | C7 | 116.9° | 109.4° |
C5 | C6 | O6 | 112.4° | 109.5° |
C5 | C6 | H6 | 104.1° | 109.5° |
C7 | C6 | O6 | 115.6° | 109.5° |
C7 | C6 | H6 | 99.7° | 109.5° |
C6 | C7 | O7 | 117.0° | 109.5° |
C6 | C7 | H71 | 107.0° | 109.5° |
C6 | C7 | H72 | 107.0° | 109.5° |
O6 | C6 | H6 | 105.8° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
O7 | C7 | H71 | 107.0° | 109.5° |
O7 | C7 | H72 | 107.0° | 109.4° |
H71 | C7 | H72 | 111.8° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O5 | 129.5° | 120.0° |
O1 | C1 | C2 | H1 | 111.8° | 120.1° |
O1 | C1 | O5 | H1 | 111.6° | 120.1° |
C1 | O1 | P1 | OP3 | 161.8° | 54.9° |
C1 | O1 | P1 | OP1 | 40.8° | 65.1° |
C1 | O1 | P1 | OP2 | 80.0° | 175.0° |
O1 | C1 | C2 | C3 | 165.6° | 177.6° |
O1 | C1 | C2 | O2 | 57.7° | 57.7° |
O1 | C1 | C2 | H2 | 50.4° | 62.5° |
O1 | C1 | O5 | C5 | 167.9° | 178.9° |
C2 | C1 | O5 | H1 | 119.6° | 119.9° |
C2 | C1 | O1 | P1 | 167.0° | 150.0° |
C1 | C2 | C3 | O2 | 138.0° | 119.9° |
C1 | C2 | C3 | H2 | 112.9° | 119.9° |
C1 | C2 | O2 | H2 | 110.7° | 120.1° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
C1 | C2 | C3 | O3 | 174.6° | 176.8° |
C1 | C2 | C3 | C4 | 64.0° | 57.0° |
C1 | C2 | C3 | H3 | 59.9° | 62.9° |
C2 | C1 | O5 | C5 | 63.3° | 61.2° |
O5 | C1 | O1 | P1 | 42.6° | 90.0° |
O5 | C1 | C2 | C3 | 64.9° | 57.6° |
O5 | C1 | C2 | O2 | 71.8° | 62.3° |
O5 | C1 | C2 | H2 | 180.0° | 177.6° |
C1 | O5 | C5 | C4 | 70.4° | 61.2° |
C1 | O5 | C5 | C6 | 171.4° | 178.9° |
C1 | O5 | C5 | H5 | 52.2° | 58.8° |
H1 | C1 | O1 | P1 | 74.6° | 30.0° |
H1 | C1 | C2 | C3 | 53.8° | 62.3° |
H1 | C1 | C2 | O2 | 169.5° | 177.8° |
H1 | C1 | C2 | H2 | 61.4° | 57.6° |
H1 | C1 | O5 | C5 | 56.3° | 58.8° |
O1 | P1 | OP3 | OP1 | 123.1° | 120.0° |
O1 | P1 | OP3 | OP2 | 116.6° | 120.0° |
O1 | P1 | OP1 | OP2 | 119.0° | 120.0° |
O1 | P1 | OP1 | HOP1 | 121.0° | 60.0° |
O1 | P1 | OP2 | HOP2 | 117.9° | 180.0° |
OP3 | P1 | OP1 | OP2 | 120.0° | 120.0° |
OP3 | P1 | OP1 | HOP1 | 0.0° | 180.0° |
OP3 | P1 | OP2 | HOP2 | 0.0° | 60.0° |
OP1 | P1 | OP2 | HOP2 | 119.7° | 60.0° |
OP2 | P1 | OP1 | HOP1 | 120.0° | 60.0° |
C3 | C2 | O2 | H2 | 114.0° | 120.1° |
C3 | C2 | O2 | HO2 | 44.7° | 179.7° |
C2 | C3 | O3 | C4 | 114.6° | 119.5° |
C2 | C3 | O3 | H3 | 121.5° | 120.3° |
C2 | C3 | C4 | H3 | 121.5° | 119.9° |
C2 | C3 | O3 | HO3 | 180.0° | 60.1° |
C2 | C3 | C4 | C5 | 64.5° | 57.0° |
C2 | C3 | C4 | O4 | 167.3° | 176.9° |
C2 | C3 | C4 | H4 | 55.5° | 62.9° |
O2 | C2 | C3 | O3 | 47.4° | 56.9° |
O2 | C2 | C3 | C4 | 73.9° | 62.9° |
O2 | C2 | C3 | H3 | 162.2° | 177.2° |
H2 | C2 | O2 | HO2 | 69.3° | 60.1° |
H2 | C2 | C3 | O3 | 61.7° | 63.2° |
H2 | C2 | C3 | C4 | 176.9° | 176.9° |
H2 | C2 | C3 | H3 | 53.0° | 57.1° |
O7 | P2 | OP5 | OP6 | 120.9° | 120.0° |
O7 | P2 | OP5 | OP4 | 119.0° | 120.0° |
O7 | P2 | OP6 | OP4 | 117.0° | 120.0° |
P2 | O7 | C7 | C6 | 93.3° | 180.0° |
P2 | O7 | C7 | H71 | 26.7° | 60.0° |
P2 | O7 | C7 | H72 | 146.7° | 60.0° |
O7 | P2 | OP4 | HOP4 | 121.1° | 60.0° |
O7 | P2 | OP6 | HOP6 | 122.4° | 180.0° |
OP5 | P2 | OP6 | OP4 | 120.5° | 120.0° |
OP5 | P2 | O7 | C7 | 71.7° | 55.0° |
OP5 | P2 | OP4 | HOP4 | 0.0° | 180.0° |
OP5 | P2 | OP6 | HOP6 | 0.0° | 60.0° |
OP6 | P2 | O7 | C7 | 166.1° | 175.0° |
OP6 | P2 | OP4 | HOP4 | 121.3° | 60.0° |
OP4 | P2 | O7 | C7 | 48.5° | 65.0° |
OP4 | P2 | OP6 | HOP6 | 120.6° | 60.0° |
O3 | C3 | C4 | H3 | 114.7° | 120.3° |
O3 | C3 | C4 | C5 | 171.7° | 176.8° |
O3 | C3 | C4 | O4 | 43.5° | 63.2° |
O3 | C3 | C4 | H4 | 68.3° | 56.9° |
C4 | C3 | O3 | HO3 | 65.4° | 179.6° |
C3 | C4 | C5 | O4 | 129.1° | 119.9° |
C3 | C4 | C5 | H4 | 118.9° | 119.9° |
C3 | C4 | O4 | H4 | 117.5° | 120.1° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | O5 | 72.9° | 57.6° |
C3 | C4 | C5 | C6 | 164.2° | 177.6° |
C3 | C4 | C5 | H5 | 44.8° | 62.4° |
H3 | C3 | O3 | HO3 | 58.5° | 60.2° |
H3 | C3 | C4 | C5 | 57.0° | 62.9° |
H3 | C3 | C4 | O4 | 71.2° | 57.0° |
H3 | C3 | C4 | H4 | 177.0° | 177.2° |
C5 | C4 | O4 | H4 | 118.9° | 120.2° |
C5 | C4 | O4 | HO4 | 56.4° | 179.6° |
C4 | C5 | O5 | C6 | 118.1° | 119.9° |
C4 | C5 | O5 | H5 | 122.6° | 120.0° |
C4 | C5 | C6 | H5 | 122.6° | 120.0° |
C4 | C5 | C6 | C7 | 164.1° | 175.0° |
C4 | C5 | C6 | O6 | 58.8° | 55.0° |
C4 | C5 | C6 | H6 | 55.3° | 65.0° |
O4 | C4 | C5 | O5 | 158.1° | 177.5° |
O4 | C4 | C5 | C6 | 35.1° | 62.5° |
O4 | C4 | C5 | H5 | 84.2° | 57.5° |
H4 | C4 | O4 | HO4 | 62.5° | 60.2° |
H4 | C4 | C5 | O5 | 46.1° | 62.3° |
H4 | C4 | C5 | C6 | 76.9° | 57.7° |
H4 | C4 | C5 | H5 | 163.8° | 177.7° |
O5 | C5 | C6 | H5 | 117.6° | 120.1° |
O5 | C5 | C6 | C7 | 76.1° | 55.1° |
O5 | C5 | C6 | O6 | 61.0° | 64.9° |
O5 | C5 | C6 | H6 | 175.1° | 175.1° |
C5 | C6 | C7 | O6 | 135.7° | 120.0° |
C5 | C6 | C7 | H6 | 111.4° | 120.0° |
C5 | C6 | O6 | H6 | 113.0° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 60.0° |
C5 | C6 | C7 | O7 | 147.3° | 175.0° |
C5 | C6 | C7 | H71 | 92.7° | 65.0° |
C5 | C6 | C7 | H72 | 27.3° | 55.0° |
H5 | C5 | C6 | C7 | 41.6° | 65.0° |
H5 | C5 | C6 | O6 | 178.7° | 175.0° |
H5 | C5 | C6 | H6 | 67.3° | 55.0° |
C7 | C6 | O6 | H6 | 109.3° | 120.1° |
C7 | C6 | O6 | HO6 | 42.3° | 60.0° |
C6 | C7 | O7 | H71 | 120.0° | 120.0° |
C6 | C7 | O7 | H72 | 120.0° | 120.0° |
C6 | C7 | H71 | H72 | 116.9° | 120.0° |
O6 | C6 | C7 | O7 | 77.0° | 65.1° |
O6 | C6 | C7 | H71 | 43.0° | 55.0° |
O6 | C6 | C7 | H72 | 163.0° | 175.0° |
H6 | C6 | O6 | HO6 | 67.0° | 180.0° |
H6 | C6 | C7 | O7 | 35.9° | 55.0° |
H6 | C6 | C7 | H71 | 155.9° | 175.0° |
H6 | C6 | C7 | H72 | 84.1° | 65.0° |
O7 | C7 | H71 | H72 | 116.9° | 119.9° |