Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | O1 | sing | 1.43Å | 1.39Å | |
C1 | O5 | sing | 1.43Å | 1.42Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
C2 | N2 | sing | 1.47Å | 1.45Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C3 | O3 | sing | 1.43Å | 1.41Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.56Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.37Å | |
C6 | H6C1 | sing | 1.09Å | 1.10Å | |
C6 | H6C2 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.51Å | 1.50Å | |
C7 | N2 | sing | 1.35Å | 1.21Å | |
C7 | O71 | doub | 1.21Å | 1.39Å | |
C8 | H8C1 | sing | 1.09Å | 1.10Å | |
C8 | H8C2 | sing | 1.09Å | 1.10Å | |
C8 | H8C3 | sing | 1.09Å | 1.10Å | |
N2 | HB | sing | 0.97Å | 1.00Å | |
O1 | HA | sing | 0.97Å | 0.95Å | |
O3 | HC | sing | 0.97Å | 0.95Å | |
O4 | HD | sing | 0.97Å | 0.95Å | |
O6 | P | sing | 1.61Å | 1.57Å | |
P | O2P | sing | 1.61Å | 1.47Å | |
P | O3P | sing | 1.61Å | 1.46Å | |
P | O1P | doub | 1.48Å | 1.45Å | |
O2P | H15 | sing | 0.97Å | 0.95Å | |
O3P | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 110.6° | 109.5° |
C2 | C1 | O5 | 109.0° | 109.4° |
C2 | C1 | H1 | 108.7° | 109.5° |
C1 | C2 | C3 | 108.7° | 109.2° |
C1 | C2 | N2 | 109.3° | 109.5° |
C1 | C2 | H2 | 110.4° | 109.5° |
O1 | C1 | O5 | 108.2° | 109.5° |
O1 | C1 | H1 | 109.4° | 109.4° |
C1 | O1 | HA | 109.5° | 114.1° |
O5 | C1 | H1 | 111.0° | 109.5° |
C1 | O5 | C5 | 115.8° | 114.1° |
C3 | C2 | N2 | 110.2° | 109.5° |
C3 | C2 | H2 | 109.5° | 109.6° |
C2 | C3 | C4 | 109.4° | 109.0° |
C2 | C3 | O3 | 109.4° | 109.5° |
C2 | C3 | H3 | 109.5° | 109.6° |
N2 | C2 | H2 | 108.8° | 109.5° |
C2 | N2 | C7 | 125.8° | 120.0° |
C2 | N2 | HB | 117.1° | 120.0° |
C4 | C3 | O3 | 109.4° | 109.5° |
C4 | C3 | H3 | 109.5° | 109.6° |
C3 | C4 | C5 | 112.2° | 109.2° |
C3 | C4 | O4 | 108.5° | 109.5° |
C3 | C4 | H4 | 108.4° | 109.5° |
O3 | C3 | H3 | 109.6° | 109.6° |
C3 | O3 | HC | 109.5° | 114.0° |
C5 | C4 | O4 | 109.6° | 109.5° |
C5 | C4 | H4 | 107.2° | 109.5° |
C4 | C5 | C6 | 112.5° | 109.5° |
C4 | C5 | O5 | 110.3° | 109.4° |
C4 | C5 | H5 | 105.5° | 109.5° |
O4 | C4 | H4 | 111.0° | 109.5° |
C4 | O4 | HD | 109.5° | 114.0° |
C6 | C5 | O5 | 105.0° | 109.5° |
C6 | C5 | H5 | 110.8° | 109.5° |
C5 | C6 | O6 | 109.5° | 109.5° |
C5 | C6 | H6C1 | 109.5° | 109.5° |
C5 | C6 | H6C2 | 109.5° | 109.4° |
O5 | C5 | H5 | 112.9° | 109.5° |
O6 | C6 | H6C1 | 109.5° | 109.5° |
O6 | C6 | H6C2 | 109.5° | 109.5° |
C6 | O6 | P | 124.2° | 123.0° |
H6C1 | C6 | H6C2 | 109.4° | 109.4° |
C8 | C7 | N2 | 126.2° | 120.0° |
C8 | C7 | O71 | 114.0° | 120.0° |
C7 | C8 | H8C1 | 109.5° | 109.5° |
C7 | C8 | H8C2 | 109.5° | 109.4° |
C7 | C8 | H8C3 | 109.4° | 109.5° |
N2 | C7 | O71 | 119.7° | 119.9° |
C7 | N2 | HB | 117.1° | 119.9° |
H8C1 | C8 | H8C2 | 109.5° | 109.5° |
H8C1 | C8 | H8C3 | 109.5° | 109.5° |
H8C2 | C8 | H8C3 | 109.5° | 109.5° |
O6 | P | O2P | 101.4° | 109.5° |
O6 | P | O3P | 108.9° | 109.5° |
O6 | P | O1P | 103.4° | 109.5° |
O2P | P | O3P | 111.1° | 109.4° |
O2P | P | O1P | 113.4° | 109.5° |
P | O2P | H15 | 109.5° | 114.0° |
O3P | P | O1P | 117.1° | 109.5° |
P | O3P | H16 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 119.3° | 120.0° |
C2 | C1 | O1 | H1 | 119.6° | 120.0° |
C2 | C1 | O5 | H1 | 119.6° | 120.0° |
C1 | C2 | C3 | N2 | 119.8° | 119.9° |
C1 | C2 | C3 | H2 | 120.6° | 119.9° |
C1 | C2 | N2 | H2 | 120.6° | 120.1° |
C1 | C2 | C3 | C4 | 59.1° | 57.0° |
C1 | C2 | C3 | O3 | 178.9° | 176.8° |
C1 | C2 | C3 | H3 | 61.0° | 62.9° |
C2 | C1 | O5 | C5 | 61.1° | 61.1° |
C1 | C2 | N2 | C7 | 80.7° | 85.0° |
C1 | C2 | N2 | HB | 99.4° | 95.1° |
C2 | C1 | O1 | HA | 9.0° | 180.0° |
O1 | C1 | O5 | H1 | 120.1° | 120.0° |
O1 | C1 | C2 | C3 | 56.5° | 62.4° |
O1 | C1 | C2 | N2 | 63.8° | 57.5° |
O1 | C1 | C2 | H2 | 176.6° | 177.6° |
O1 | C1 | O5 | C5 | 59.2° | 58.9° |
O5 | C1 | C2 | C3 | 62.3° | 57.6° |
O5 | C1 | C2 | N2 | 177.4° | 177.5° |
O5 | C1 | C2 | H2 | 57.8° | 62.4° |
C1 | O5 | C5 | C4 | 53.1° | 61.1° |
C1 | O5 | C5 | C6 | 174.5° | 178.8° |
C1 | O5 | C5 | H5 | 64.7° | 58.8° |
O5 | C1 | O1 | HA | 110.4° | 60.1° |
H1 | C1 | C2 | C3 | 176.6° | 177.7° |
H1 | C1 | C2 | N2 | 56.3° | 62.5° |
H1 | C1 | C2 | H2 | 63.3° | 57.7° |
H1 | C1 | O5 | C5 | 179.3° | 178.8° |
H1 | C1 | O1 | HA | 128.6° | 60.0° |
C3 | C2 | N2 | H2 | 120.0° | 120.2° |
C2 | C3 | C4 | O3 | 119.8° | 119.9° |
C2 | C3 | C4 | H3 | 120.1° | 119.9° |
C2 | C3 | O3 | H3 | 120.1° | 120.3° |
C2 | C3 | C4 | C5 | 52.4° | 57.0° |
C2 | C3 | C4 | O4 | 173.6° | 176.9° |
C2 | C3 | C4 | H4 | 65.8° | 62.9° |
C3 | C2 | N2 | C7 | 160.0° | 155.3° |
C3 | C2 | N2 | HB | 20.0° | 24.6° |
C2 | C3 | O3 | HC | 42.2° | 180.0° |
N2 | C2 | C3 | C4 | 178.8° | 176.8° |
N2 | C2 | C3 | O3 | 61.3° | 63.3° |
N2 | C2 | C3 | H3 | 58.8° | 57.0° |
C2 | N2 | C7 | C8 | 178.6° | 179.9° |
C2 | N2 | C7 | HB | 180.0° | 179.9° |
C2 | N2 | C7 | O71 | 5.1° | 0.0° |
H2 | C2 | C3 | C4 | 61.5° | 63.0° |
H2 | C2 | C3 | O3 | 58.3° | 56.9° |
H2 | C2 | C3 | H3 | 178.4° | 177.2° |
H2 | C2 | N2 | C7 | 39.9° | 35.1° |
H2 | C2 | N2 | HB | 140.0° | 144.8° |
C4 | C3 | O3 | H3 | 120.0° | 120.2° |
C3 | C4 | C5 | O4 | 120.5° | 119.9° |
C3 | C4 | C5 | H4 | 118.9° | 119.9° |
C3 | C4 | O4 | H4 | 119.0° | 120.2° |
C3 | C4 | C5 | C6 | 164.5° | 177.6° |
C3 | C4 | C5 | O5 | 47.7° | 57.6° |
C3 | C4 | C5 | H5 | 74.6° | 62.4° |
C4 | C3 | O3 | HC | 77.6° | 60.5° |
C3 | C4 | O4 | HD | 178.1° | 180.0° |
O3 | C3 | C4 | C5 | 172.2° | 176.8° |
O3 | C3 | C4 | O4 | 66.6° | 63.2° |
O3 | C3 | C4 | H4 | 54.0° | 56.9° |
H3 | C3 | C4 | C5 | 67.7° | 62.9° |
H3 | C3 | C4 | O4 | 53.5° | 57.0° |
H3 | C3 | C4 | H4 | 174.1° | 177.2° |
H3 | C3 | O3 | HC | 162.3° | 59.7° |
C5 | C4 | O4 | H4 | 118.3° | 120.1° |
C4 | C5 | C6 | O5 | 120.0° | 120.0° |
C4 | C5 | C6 | H5 | 117.8° | 120.0° |
C4 | C5 | O5 | H5 | 117.8° | 119.9° |
C4 | C5 | C6 | O6 | 57.1° | 175.0° |
C4 | C5 | C6 | H6C1 | 62.9° | 54.9° |
C4 | C5 | C6 | H6C2 | 177.1° | 65.0° |
C5 | C4 | O4 | HD | 55.3° | 60.3° |
O4 | C4 | C5 | C6 | 75.0° | 62.5° |
O4 | C4 | C5 | O5 | 168.2° | 177.5° |
O4 | C4 | C5 | H5 | 46.0° | 57.6° |
H4 | C4 | C5 | C6 | 45.6° | 57.7° |
H4 | C4 | C5 | O5 | 71.2° | 62.3° |
H4 | C4 | C5 | H5 | 166.5° | 177.7° |
H4 | C4 | O4 | HD | 63.0° | 59.8° |
C6 | C5 | O5 | H5 | 120.8° | 120.0° |
C5 | C6 | O6 | H6C1 | 120.0° | 120.1° |
C5 | C6 | O6 | H6C2 | 120.0° | 120.0° |
C5 | C6 | H6C1 | H6C2 | 120.0° | 119.9° |
C5 | C6 | O6 | P | 123.3° | 180.0° |
O5 | C5 | C6 | O6 | 177.1° | 65.0° |
O5 | C5 | C6 | H6C1 | 57.1° | 174.9° |
O5 | C5 | C6 | H6C2 | 62.9° | 55.0° |
H5 | C5 | C6 | O6 | 60.7° | 55.0° |
H5 | C5 | C6 | H6C1 | 179.3° | 65.1° |
H5 | C5 | C6 | H6C2 | 59.3° | 175.0° |
O6 | C6 | H6C1 | H6C2 | 120.0° | 120.0° |
C6 | O6 | P | O2P | 128.5° | 65.1° |
C6 | O6 | P | O3P | 11.3° | 175.0° |
C6 | O6 | P | O1P | 113.8° | 54.9° |
H6C1 | C6 | O6 | P | 3.3° | 59.9° |
H6C2 | C6 | O6 | P | 116.7° | 60.1° |
C8 | C7 | N2 | O71 | 176.3° | 180.0° |
C7 | C8 | H8C1 | H8C2 | 120.0° | 120.0° |
C7 | C8 | H8C1 | H8C3 | 120.0° | 120.0° |
C7 | C8 | H8C2 | H8C3 | 120.0° | 120.0° |
C8 | C7 | N2 | HB | 1.4° | 0.1° |
N2 | C7 | C8 | H8C1 | 32.8° | 0.0° |
N2 | C7 | C8 | H8C2 | 87.2° | 120.0° |
N2 | C7 | C8 | H8C3 | 152.8° | 120.0° |
O71 | C7 | C8 | H8C1 | 143.7° | 180.0° |
O71 | C7 | C8 | H8C2 | 96.3° | 60.0° |
O71 | C7 | C8 | H8C3 | 23.7° | 60.0° |
O71 | C7 | N2 | HB | 174.9° | 179.9° |
H8C1 | C8 | H8C2 | H8C3 | 120.0° | 120.0° |
O6 | P | O2P | O3P | 115.5° | 120.0° |
O6 | P | O2P | O1P | 110.2° | 120.0° |
O6 | P | O3P | O1P | 116.7° | 120.1° |
O6 | P | O2P | H15 | 73.7° | 60.0° |
O6 | P | O3P | H16 | 52.1° | 179.9° |
O2P | P | O3P | O1P | 132.5° | 120.0° |
O2P | P | O3P | H16 | 58.7° | 60.0° |
O3P | P | O2P | H15 | 41.8° | 60.0° |
O1P | P | O2P | H15 | 176.1° | 180.0° |
O1P | P | O3P | H16 | 168.8° | 60.0° |