I4D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O5 | C5 | sing | 1.43Å | 1.38Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | C4 | sing | 1.53Å | 1.51Å | |
C6 | O6 | sing | 1.43Å | 1.44Å | |
C6 | C1 | sing | 1.53Å | 1.55Å | |
C4 | O4 | sing | 1.43Å | 1.45Å | |
C4 | C3 | sing | 1.53Å | 1.55Å | |
O4 | P4 | sing | 1.61Å | 1.66Å | |
P4 | O43 | sing | 1.61Å | 1.54Å | |
P4 | O42 | doub | 1.48Å | 1.50Å | |
P4 | O41 | sing | 1.61Å | 1.54Å | |
C3 | O3 | sing | 1.43Å | 1.46Å | |
C3 | C2 | sing | 1.53Å | 1.56Å | |
C2 | O2 | sing | 1.43Å | 1.45Å | |
C2 | C1 | sing | 1.53Å | 1.55Å | |
C1 | O1 | sing | 1.43Å | 1.45Å | |
O5 | H5 | sing | 0.97Å | 0.95Å | |
C5 | HA | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O6 | HB | sing | 0.97Å | 0.95Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O43 | H43 | sing | 0.97Å | 0.95Å | |
O41 | H41 | sing | 0.97Å | 0.95Å | |
O3 | HC | sing | 0.97Å | 0.95Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HD | sing | 0.97Å | 0.95Å | |
O1 | HE | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O5 | C5 | C6 | 108.1° | 109.4° |
O5 | C5 | C4 | 94.9° | 109.5° |
C5 | O5 | H5 | 109.5° | 114.0° |
O5 | C5 | HA | 115.0° | 109.5° |
C6 | C5 | C4 | 112.5° | 109.5° |
C5 | C6 | O6 | 109.4° | 109.5° |
C5 | C6 | C1 | 114.8° | 109.4° |
C6 | C5 | HA | 112.4° | 109.5° |
C5 | C6 | H6 | 107.8° | 109.5° |
C5 | C4 | O4 | 106.1° | 109.5° |
C5 | C4 | C3 | 114.0° | 109.5° |
C4 | C5 | HA | 112.8° | 109.5° |
C5 | C4 | H4 | 107.3° | 109.5° |
O6 | C6 | C1 | 107.9° | 109.5° |
O6 | C6 | H6 | 109.1° | 109.5° |
C6 | O6 | HB | 109.5° | 114.1° |
C6 | C1 | C2 | 115.4° | 109.5° |
C6 | C1 | O1 | 108.7° | 109.5° |
C1 | C6 | H6 | 107.7° | 109.4° |
C6 | C1 | H1 | 107.7° | 109.5° |
O4 | C4 | C3 | 114.3° | 109.5° |
C4 | O4 | P4 | 131.6° | 123.0° |
O4 | C4 | H4 | 108.0° | 109.5° |
C4 | C3 | O3 | 109.3° | 109.5° |
C4 | C3 | C2 | 116.4° | 109.5° |
C3 | C4 | H4 | 106.8° | 109.5° |
C4 | C3 | H3 | 106.0° | 109.5° |
O4 | P4 | O43 | 107.0° | 109.5° |
O4 | P4 | O42 | 101.6° | 109.5° |
O4 | P4 | O41 | 111.2° | 109.5° |
O43 | P4 | O42 | 112.2° | 109.4° |
O43 | P4 | O41 | 111.5° | 109.5° |
P4 | O43 | H43 | 109.5° | 114.0° |
O42 | P4 | O41 | 112.8° | 109.4° |
P4 | O41 | H41 | 109.5° | 114.0° |
O3 | C3 | C2 | 111.6° | 109.5° |
O3 | C3 | H3 | 107.0° | 109.5° |
C3 | O3 | HC | 109.5° | 114.0° |
C3 | C2 | O2 | 111.6° | 109.5° |
C3 | C2 | C1 | 116.9° | 109.5° |
C2 | C3 | H3 | 105.9° | 109.5° |
C3 | C2 | H2 | 106.7° | 109.5° |
O2 | C2 | C1 | 106.1° | 109.5° |
O2 | C2 | H2 | 108.2° | 109.5° |
C2 | O2 | HD | 109.5° | 114.0° |
C2 | C1 | O1 | 108.5° | 109.5° |
C2 | C1 | H1 | 107.6° | 109.5° |
C1 | C2 | H2 | 107.0° | 109.5° |
O1 | C1 | H1 | 108.9° | 109.4° |
C1 | O1 | HE | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O5 | C5 | C6 | C4 | 103.5° | 120.0° |
O5 | C5 | C6 | HA | 127.9° | 120.0° |
O5 | C5 | C4 | HA | 119.7° | 120.0° |
O5 | C5 | C6 | O6 | 81.7° | 60.0° |
O5 | C5 | C6 | C1 | 156.8° | 180.0° |
O5 | C5 | C4 | O4 | 68.8° | 60.0° |
O5 | C5 | C4 | C3 | 164.6° | 180.0° |
O5 | C5 | C6 | H6 | 36.8° | 60.0° |
O5 | C5 | C4 | H4 | 46.6° | 60.0° |
C6 | C5 | C4 | HA | 128.4° | 120.0° |
C5 | C6 | O6 | C1 | 125.5° | 120.0° |
C5 | C6 | O6 | H6 | 117.7° | 120.1° |
C5 | C6 | C1 | H6 | 120.1° | 120.0° |
C6 | C5 | C4 | O4 | 179.4° | 180.0° |
C6 | C5 | C4 | C3 | 52.7° | 60.0° |
C5 | C6 | C1 | C2 | 41.2° | 60.0° |
C5 | C6 | C1 | O1 | 163.2° | 180.0° |
C6 | C5 | O5 | H5 | 180.0° | 60.0° |
C6 | C5 | C4 | H4 | 65.3° | 60.0° |
C5 | C6 | O6 | HB | 180.0° | 180.0° |
C5 | C6 | C1 | H1 | 79.0° | 60.1° |
C4 | C5 | C6 | O6 | 174.8° | 180.0° |
C4 | C5 | C6 | C1 | 53.4° | 60.0° |
C5 | C4 | O4 | C3 | 126.5° | 120.0° |
C5 | C4 | O4 | H4 | 114.8° | 120.0° |
C5 | C4 | C3 | H4 | 118.3° | 120.0° |
C5 | C4 | O4 | P4 | 124.0° | 120.0° |
C5 | C4 | C3 | O3 | 168.7° | 180.0° |
C5 | C4 | C3 | C2 | 41.1° | 60.0° |
C4 | C5 | O5 | H5 | 64.4° | 180.0° |
C4 | C5 | C6 | H6 | 66.7° | 60.0° |
C5 | C4 | C3 | H3 | 76.3° | 60.0° |
O6 | C6 | C1 | H6 | 117.6° | 120.0° |
O6 | C6 | C1 | C2 | 163.5° | 180.0° |
O6 | C6 | C1 | O1 | 74.5° | 60.0° |
O6 | C6 | C5 | HA | 46.2° | 60.0° |
O6 | C6 | C1 | H1 | 43.3° | 60.0° |
C6 | C1 | C2 | C3 | 29.1° | 60.0° |
C6 | C1 | C2 | O2 | 96.1° | 60.0° |
C6 | C1 | C2 | O1 | 122.1° | 120.0° |
C6 | C1 | C2 | H1 | 120.2° | 120.0° |
C6 | C1 | O1 | H1 | 117.0° | 120.0° |
C1 | C6 | C5 | HA | 75.3° | 60.0° |
C1 | C6 | O6 | HB | 54.5° | 60.0° |
C6 | C1 | C2 | H2 | 148.6° | 180.0° |
C6 | C1 | O1 | HE | 180.0° | 180.0° |
O4 | C4 | C3 | H4 | 119.4° | 120.0° |
C4 | O4 | P4 | O43 | 130.4° | 175.0° |
C4 | O4 | P4 | O42 | 111.8° | 55.0° |
C4 | O4 | P4 | O41 | 8.5° | 65.0° |
O4 | C4 | C3 | O3 | 69.0° | 60.0° |
O4 | C4 | C3 | C2 | 163.4° | 180.0° |
O4 | C4 | C5 | HA | 51.0° | 60.0° |
O4 | C4 | C3 | H3 | 46.0° | 60.0° |
C3 | C4 | O4 | P4 | 109.6° | 120.0° |
C4 | C3 | O3 | C2 | 130.2° | 120.0° |
C4 | C3 | O3 | H3 | 114.4° | 120.0° |
C4 | C3 | C2 | H3 | 117.5° | 120.0° |
C4 | C3 | C2 | O2 | 93.2° | 60.0° |
C4 | C3 | C2 | C1 | 29.2° | 60.0° |
C3 | C4 | C5 | HA | 75.7° | 60.0° |
C4 | C3 | O3 | HC | 180.0° | 180.0° |
C4 | C3 | C2 | H2 | 148.8° | 180.0° |
O4 | P4 | O43 | O42 | 110.6° | 120.0° |
O4 | P4 | O43 | O41 | 121.8° | 120.1° |
O4 | P4 | O42 | O41 | 119.1° | 120.0° |
P4 | O4 | C4 | H4 | 9.1° | 0.0° |
O4 | P4 | O43 | H43 | 110.6° | 180.0° |
O4 | P4 | O41 | H41 | 113.4° | 60.0° |
O43 | P4 | O42 | O41 | 126.9° | 119.9° |
O43 | P4 | O41 | H41 | 127.2° | 60.0° |
O42 | P4 | O43 | H43 | 0.0° | 60.0° |
O42 | P4 | O41 | H41 | 0.0° | 179.9° |
O41 | P4 | O43 | H43 | 127.6° | 59.9° |
O3 | C3 | C2 | H3 | 116.1° | 120.0° |
O3 | C3 | C2 | O2 | 33.2° | 60.0° |
O3 | C3 | C2 | C1 | 155.6° | 180.0° |
O3 | C3 | C4 | H4 | 50.4° | 60.0° |
O3 | C3 | C2 | H2 | 84.8° | 60.0° |
C3 | C2 | O2 | C1 | 128.4° | 120.0° |
C3 | C2 | O2 | H2 | 117.1° | 120.0° |
C3 | C2 | C1 | H2 | 119.5° | 120.0° |
C3 | C2 | C1 | O1 | 151.3° | 180.0° |
C2 | C3 | C4 | H4 | 77.2° | 60.0° |
C3 | C2 | C1 | H1 | 91.1° | 60.0° |
C2 | C3 | O3 | HC | 49.8° | 60.0° |
C3 | C2 | O2 | HD | 180.0° | 180.0° |
O2 | C2 | C1 | H2 | 115.3° | 120.0° |
O2 | C2 | C1 | O1 | 26.1° | 60.0° |
O2 | C2 | C1 | H1 | 143.7° | 180.0° |
O2 | C2 | C3 | H3 | 149.3° | 180.0° |
C2 | C1 | O1 | H1 | 116.8° | 120.0° |
C2 | C1 | C6 | H6 | 78.9° | 60.0° |
C1 | C2 | C3 | H3 | 88.3° | 60.0° |
C1 | C2 | O2 | HD | 51.6° | 60.0° |
C2 | C1 | O1 | HE | 53.9° | 60.0° |
O1 | C1 | C6 | H6 | 43.1° | 60.0° |
O1 | C1 | C2 | H2 | 89.2° | 60.0° |
H5 | O5 | C5 | HA | 53.7° | 60.0° |
HA | C5 | C6 | H6 | 164.7° | 180.0° |
HA | C5 | C4 | H4 | 166.3° | 180.0° |
H6 | C6 | O6 | HB | 62.3° | 60.0° |
H6 | C6 | C1 | H1 | 160.9° | 180.0° |
H4 | C4 | C3 | H3 | 165.4° | 180.0° |
H1 | C1 | C2 | H2 | 28.4° | 60.0° |
H1 | C1 | O1 | HE | 63.0° | 60.0° |
H3 | C3 | O3 | HC | 65.6° | 60.0° |
H3 | C3 | C2 | H2 | 31.3° | 60.0° |
H2 | C2 | O2 | HD | 62.8° | 60.0° |