IR9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3P | P1 | doub | 1.48Å | 1.51Å | |
O2P | P1 | sing | 1.61Å | 1.51Å | |
P1 | O1P | sing | 1.61Å | 1.51Å | |
P1 | O1 | sing | 1.61Å | 1.60Å | |
O1 | C1 | sing | 1.43Å | 1.42Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
N1 | C2 | sing | 1.49Å | 1.49Å | |
N1 | C5 | sing | 1.48Å | 1.48Å | |
O6P | P2 | doub | 1.48Å | 1.51Å | |
C2 | C3 | sing | 1.55Å | 1.52Å | |
O6 | P2 | sing | 1.61Å | 1.60Å | |
O6 | C6 | sing | 1.43Å | 1.42Å | |
O4P | P2 | sing | 1.61Å | 1.51Å | |
O3 | C3 | sing | 1.43Å | 1.43Å | |
P2 | O5P | sing | 1.61Å | 1.52Å | |
C3 | C4 | sing | 1.55Å | 1.51Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | C4 | sing | 1.54Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
O1P | H1 | sing | 0.97Å | 0.95Å | |
O2P | H2 | sing | 0.97Å | 0.95Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
O3 | H7 | sing | 0.97Å | 0.95Å | |
N1 | H8 | sing | 1.01Å | 1.00Å | |
C5 | H10 | sing | 1.09Å | 1.10Å | |
C4 | H11 | sing | 1.09Å | 1.10Å | |
O4 | H12 | sing | 0.97Å | 0.95Å | |
C6 | H13 | sing | 1.09Å | 1.10Å | |
C6 | H14 | sing | 1.09Å | 1.10Å | |
O4P | H15 | sing | 0.97Å | 0.95Å | |
O5P | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3P | P1 | O2P | 109.8° | 109.5° |
O3P | P1 | O1P | 111.7° | 109.5° |
O3P | P1 | O1 | 109.5° | 109.5° |
O2P | P1 | O1P | 109.5° | 109.5° |
O2P | P1 | O1 | 107.7° | 109.5° |
P1 | O2P | H2 | 109.5° | 114.0° |
O1P | P1 | O1 | 108.4° | 109.5° |
P1 | O1P | H1 | 109.5° | 114.0° |
P1 | O1 | C1 | 120.8° | 123.0° |
O1 | C1 | C2 | 107.4° | 109.5° |
O1 | C1 | H3 | 110.0° | 109.5° |
O1 | C1 | H4 | 110.0° | 109.5° |
C1 | C2 | N1 | 111.5° | 110.7° |
C1 | C2 | C3 | 114.8° | 110.7° |
C2 | C1 | H3 | 110.0° | 109.4° |
C2 | C1 | H4 | 110.0° | 109.5° |
C1 | C2 | H5 | 108.5° | 110.6° |
C2 | N1 | C5 | 106.3° | 105.8° |
N1 | C2 | C3 | 104.4° | 103.2° |
N1 | C2 | H5 | 108.9° | 110.8° |
C2 | N1 | H8 | 110.3° | 111.0° |
N1 | C5 | C6 | 111.3° | 109.9° |
N1 | C5 | C4 | 105.9° | 107.1° |
C5 | N1 | H8 | 110.3° | 111.0° |
N1 | C5 | H10 | 109.5° | 109.9° |
O6P | P2 | O6 | 106.9° | 109.5° |
O6P | P2 | O4P | 111.4° | 109.5° |
O6P | P2 | O5P | 110.8° | 109.5° |
C2 | C3 | O3 | 110.4° | 110.7° |
C2 | C3 | C4 | 100.3° | 102.9° |
C3 | C2 | H5 | 108.5° | 110.7° |
C2 | C3 | H6 | 111.0° | 110.7° |
P2 | O6 | C6 | 120.9° | 123.0° |
O6 | P2 | O4P | 107.6° | 109.4° |
O6 | P2 | O5P | 109.6° | 109.5° |
O6 | C6 | C5 | 108.2° | 109.4° |
O6 | C6 | H13 | 109.8° | 109.5° |
O6 | C6 | H14 | 109.8° | 109.5° |
O4P | P2 | O5P | 110.3° | 109.5° |
P2 | O4P | H15 | 109.5° | 114.0° |
O3 | C3 | C4 | 111.3° | 110.7° |
O3 | C3 | H6 | 112.3° | 110.8° |
C3 | O3 | H7 | 109.5° | 114.0° |
P2 | O5P | H16 | 109.5° | 114.0° |
C3 | C4 | C5 | 100.9° | 105.2° |
C3 | C4 | O4 | 114.8° | 110.3° |
C4 | C3 | H6 | 111.0° | 110.7° |
C3 | C4 | H11 | 109.1° | 110.3° |
C6 | C5 | C4 | 112.1° | 109.9° |
C6 | C5 | H10 | 109.1° | 109.9° |
C5 | C6 | H13 | 109.8° | 109.5° |
C5 | C6 | H14 | 109.8° | 109.5° |
C5 | C4 | O4 | 112.5° | 110.3° |
C4 | C5 | H10 | 109.0° | 110.1° |
C5 | C4 | H11 | 108.9° | 110.3° |
O4 | C4 | H11 | 110.2° | 110.3° |
C4 | O4 | H12 | 109.5° | 114.0° |
H3 | C1 | H4 | 109.5° | 109.4° |
H13 | C6 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3P | P1 | O2P | O1P | 123.0° | 120.0° |
O3P | P1 | O2P | O1 | 119.2° | 120.0° |
O3P | P1 | O1P | O1 | 120.8° | 120.0° |
O3P | P1 | O1 | C1 | 73.3° | 55.0° |
O3P | P1 | O1P | H1 | 0.0° | 179.9° |
O3P | P1 | O2P | H2 | 0.0° | 60.0° |
O2P | P1 | O1P | O1 | 117.3° | 120.0° |
O2P | P1 | O1 | C1 | 167.2° | 175.0° |
O2P | P1 | O1P | H1 | 121.9° | 60.1° |
O1P | P1 | O1 | C1 | 48.8° | 65.0° |
O1P | P1 | O2P | H2 | 123.0° | 60.0° |
P1 | O1 | C1 | C2 | 164.1° | 180.0° |
O1 | P1 | O1P | H1 | 120.7° | 59.9° |
O1 | P1 | O2P | H2 | 119.2° | 180.0° |
P1 | O1 | C1 | H3 | 44.4° | 60.0° |
P1 | O1 | C1 | H4 | 76.3° | 60.0° |
O1 | C1 | C2 | H3 | 119.7° | 120.0° |
O1 | C1 | C2 | H4 | 119.7° | 120.1° |
O1 | C1 | C2 | N1 | 59.9° | 71.2° |
O1 | C1 | C2 | C3 | 178.4° | 175.0° |
O1 | C1 | H3 | H4 | 120.9° | 120.0° |
O1 | C1 | C2 | H5 | 60.0° | 52.0° |
C1 | C2 | N1 | C3 | 124.6° | 118.4° |
C1 | C2 | N1 | H5 | 119.7° | 123.1° |
C1 | C2 | N1 | C5 | 144.6° | 157.6° |
C1 | C2 | C3 | H5 | 121.5° | 123.0° |
C1 | C2 | C3 | O3 | 46.3° | 37.5° |
C1 | C2 | C3 | C4 | 163.8° | 155.8° |
C2 | C1 | H3 | H4 | 121.0° | 120.0° |
C1 | C2 | C3 | H6 | 78.8° | 85.9° |
C1 | C2 | N1 | H8 | 25.1° | 37.1° |
C2 | N1 | C5 | H8 | 119.5° | 120.5° |
N1 | C2 | C3 | H5 | 116.1° | 118.6° |
N1 | C2 | C3 | O3 | 76.0° | 80.9° |
N1 | C2 | C3 | C4 | 41.4° | 37.4° |
C2 | N1 | C5 | C6 | 131.2° | 94.0° |
C2 | N1 | C5 | C4 | 9.2° | 25.3° |
N1 | C2 | C1 | H3 | 179.6° | 168.8° |
N1 | C2 | C1 | H4 | 59.7° | 48.9° |
N1 | C2 | C3 | H6 | 158.8° | 155.7° |
C2 | N1 | C5 | H10 | 108.1° | 144.9° |
C5 | N1 | C2 | C3 | 20.1° | 39.2° |
N1 | C5 | C6 | O6 | 48.3° | 66.4° |
N1 | C5 | C4 | C3 | 34.8° | 1.2° |
N1 | C5 | C6 | C4 | 118.4° | 117.6° |
N1 | C5 | C6 | H10 | 120.9° | 121.1° |
N1 | C5 | C4 | H10 | 117.6° | 119.5° |
N1 | C5 | C4 | O4 | 157.6° | 117.7° |
C5 | N1 | C2 | H5 | 95.7° | 79.3° |
N1 | C5 | C4 | H11 | 79.9° | 120.1° |
N1 | C5 | C6 | H13 | 168.1° | 53.6° |
N1 | C5 | C6 | H14 | 71.5° | 173.6° |
O6P | P2 | O6 | O4P | 119.8° | 120.0° |
O6P | P2 | O6 | O5P | 120.2° | 120.0° |
O6P | P2 | O6 | C6 | 151.6° | 55.0° |
O6P | P2 | O4P | O5P | 123.6° | 120.0° |
O6P | P2 | O4P | H15 | 0.0° | 180.0° |
O6P | P2 | O5P | H16 | 0.0° | 60.0° |
C2 | C3 | O3 | C4 | 110.5° | 113.5° |
C2 | C3 | O3 | H6 | 124.4° | 123.3° |
C2 | C3 | C4 | H6 | 117.4° | 118.3° |
C2 | C3 | C4 | C5 | 46.0° | 22.0° |
C2 | C3 | C4 | O4 | 167.2° | 140.9° |
C3 | C2 | C1 | H3 | 61.9° | 55.0° |
C3 | C2 | C1 | H4 | 58.8° | 64.9° |
C2 | C3 | O3 | H7 | 180.0° | 180.0° |
C3 | C2 | N1 | H8 | 99.4° | 81.3° |
C2 | C3 | C4 | H11 | 68.6° | 97.0° |
O6 | P2 | O4P | O5P | 119.6° | 120.0° |
P2 | O6 | C6 | C5 | 127.9° | 180.0° |
P2 | O6 | C6 | H13 | 8.1° | 60.0° |
P2 | O6 | C6 | H14 | 112.3° | 60.0° |
O6 | P2 | O4P | H15 | 116.9° | 60.0° |
O6 | P2 | O5P | H16 | 117.8° | 179.9° |
C6 | O6 | P2 | O4P | 88.6° | 65.0° |
C6 | O6 | P2 | O5P | 31.4° | 175.0° |
O6 | C6 | C5 | H13 | 119.8° | 120.0° |
O6 | C6 | C5 | H14 | 119.8° | 120.0° |
O6 | C6 | C5 | C4 | 166.7° | 176.0° |
O6 | C6 | C5 | H10 | 72.5° | 54.6° |
O6 | C6 | H13 | H14 | 120.6° | 120.0° |
O4P | P2 | O5P | H16 | 123.9° | 60.0° |
O3 | C3 | C4 | H6 | 125.9° | 123.3° |
O3 | C3 | C4 | C5 | 70.8° | 96.4° |
O3 | C3 | C4 | O4 | 50.4° | 22.6° |
O3 | C3 | C2 | H5 | 167.9° | 160.5° |
O3 | C3 | C4 | H11 | 174.6° | 144.7° |
O5P | P2 | O4P | H15 | 123.5° | 60.0° |
C3 | C4 | C5 | C6 | 156.3° | 118.1° |
C3 | C4 | C5 | O4 | 122.9° | 118.9° |
C3 | C4 | C5 | H11 | 114.7° | 118.9° |
C3 | C4 | O4 | H11 | 123.6° | 122.1° |
C4 | C3 | C2 | H5 | 74.7° | 81.2° |
C4 | C3 | O3 | H7 | 69.5° | 66.6° |
C3 | C4 | C5 | H10 | 82.9° | 120.7° |
C3 | C4 | O4 | H12 | 180.0° | 61.4° |
C6 | C5 | C4 | H10 | 120.9° | 121.2° |
C6 | C5 | C4 | O4 | 80.9° | 122.9° |
C6 | C5 | N1 | H8 | 109.3° | 145.5° |
C6 | C5 | C4 | H11 | 41.6° | 0.8° |
C5 | C6 | H13 | H14 | 120.6° | 120.0° |
C5 | C4 | O4 | H11 | 121.7° | 122.1° |
C5 | C4 | C3 | H6 | 163.3° | 140.3° |
C4 | C5 | N1 | H8 | 128.7° | 95.2° |
C5 | C4 | O4 | H12 | 65.3° | 177.1° |
C4 | C5 | C6 | H13 | 73.5° | 64.0° |
C4 | C5 | C6 | H14 | 46.9° | 56.0° |
O4 | C4 | C3 | H6 | 75.4° | 100.7° |
O4 | C4 | C5 | H10 | 40.0° | 1.7° |
H3 | C1 | C2 | H5 | 59.7° | 68.0° |
H4 | C1 | C2 | H5 | 179.7° | 172.1° |
H5 | C2 | C3 | H6 | 42.7° | 37.1° |
H5 | C2 | N1 | H8 | 144.8° | 160.2° |
H6 | C3 | O3 | H7 | 55.6° | 56.7° |
H6 | C3 | C4 | H11 | 48.7° | 21.4° |
H8 | N1 | C5 | H10 | 11.4° | 24.4° |
H10 | C5 | C4 | H11 | 162.4° | 120.4° |
H10 | C5 | C6 | H13 | 47.3° | 174.6° |
H10 | C5 | C6 | H14 | 167.7° | 65.4° |
H11 | C4 | O4 | H12 | 56.4° | 60.7° |