Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
P1 | O3 | sing | 1.61Å | 1.51Å | |
P1 | O4 | doub | 1.48Å | 1.50Å | |
P1 | O5 | sing | 1.61Å | 1.63Å | |
P1 | O6 | sing | 1.61Å | 1.63Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å | |
O6 | C4 | sing | 1.43Å | 1.41Å | |
C4 | C5 | sing | 1.53Å | 1.57Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | N1 | sing | 1.47Å | 1.50Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
N1 | C6 | sing | 1.47Å | 1.48Å | |
N1 | C7 | sing | 1.47Å | 1.48Å | |
N1 | C8 | sing | 1.47Å | 1.48Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C6 | H63 | sing | 1.09Å | 1.11Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C7 | H73 | sing | 1.09Å | 1.11Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C8 | H83 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | P1 | O4 | 109.1° | 109.5° |
O3 | P1 | O5 | 109.8° | 109.4° |
O3 | P1 | O6 | 111.0° | 109.5° |
P1 | O3 | HO3 | 109.1° | 106.8° |
O4 | P1 | O5 | 110.9° | 109.5° |
O4 | P1 | O6 | 110.3° | 109.5° |
O5 | P1 | O6 | 105.7° | 109.4° |
P1 | O5 | HO5 | 109.8° | 106.8° |
P1 | O6 | C4 | 113.1° | 106.7° |
O6 | C4 | C5 | 109.5° | 109.4° |
O6 | C4 | H41 | 112.2° | 109.5° |
O6 | C4 | H42 | 112.2° | 109.5° |
C5 | C4 | H41 | 112.2° | 109.4° |
C5 | C4 | H42 | 112.2° | 109.5° |
C4 | C5 | N1 | 114.2° | 109.5° |
C4 | C5 | H51 | 110.5° | 109.5° |
C4 | C5 | H52 | 110.5° | 109.5° |
H41 | C4 | H42 | 98.2° | 109.5° |
N1 | C5 | H51 | 110.4° | 109.4° |
N1 | C5 | H52 | 110.4° | 109.4° |
C5 | N1 | C6 | 111.2° | 109.4° |
C5 | N1 | C7 | 108.3° | 109.4° |
C5 | N1 | C8 | 109.6° | 109.5° |
H51 | C5 | H52 | 99.8° | 109.5° |
C6 | N1 | C7 | 110.1° | 109.5° |
C6 | N1 | C8 | 108.7° | 109.5° |
N1 | C6 | H61 | 111.2° | 109.5° |
N1 | C6 | H62 | 111.6° | 109.5° |
N1 | C6 | H63 | 111.6° | 109.4° |
C7 | N1 | C8 | 108.9° | 109.5° |
N1 | C7 | H71 | 108.3° | 109.5° |
N1 | C7 | H72 | 112.6° | 109.4° |
N1 | C7 | H73 | 112.6° | 109.5° |
N1 | C8 | H81 | 109.7° | 109.4° |
N1 | C8 | H82 | 112.2° | 109.5° |
N1 | C8 | H83 | 112.2° | 109.4° |
H61 | C6 | H62 | 111.5° | 109.5° |
H61 | C6 | H63 | 111.6° | 109.5° |
H62 | C6 | H63 | 98.8° | 109.5° |
H71 | C7 | H72 | 112.7° | 109.4° |
H71 | C7 | H73 | 112.6° | 109.5° |
H72 | C7 | H73 | 97.9° | 109.5° |
H81 | C8 | H82 | 112.1° | 109.5° |
H81 | C8 | H83 | 112.1° | 109.5° |
H82 | C8 | H83 | 98.2° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | P1 | O4 | O5 | 121.0° | 120.0° |
O3 | P1 | O4 | O6 | 122.2° | 120.1° |
O3 | P1 | O5 | O6 | 119.8° | 120.0° |
O3 | P1 | O5 | HO5 | 180.0° | 60.0° |
O3 | P1 | O6 | C4 | 60.3° | 65.0° |
O4 | P1 | O5 | O6 | 119.6° | 120.0° |
O4 | P1 | O3 | HO3 | 180.0° | 180.0° |
O4 | P1 | O5 | HO5 | 59.4° | 60.0° |
O4 | P1 | O6 | C4 | 60.7° | 55.0° |
O5 | P1 | O3 | HO3 | 58.3° | 60.0° |
O5 | P1 | O6 | C4 | 179.3° | 175.0° |
O6 | P1 | O3 | HO3 | 58.2° | 59.9° |
O6 | P1 | O5 | HO5 | 60.2° | 180.0° |
P1 | O6 | C4 | C5 | 179.8° | 180.0° |
P1 | O6 | C4 | H41 | 55.0° | 60.0° |
P1 | O6 | C4 | H42 | 54.5° | 60.0° |
O6 | C4 | C5 | H41 | 125.3° | 120.0° |
O6 | C4 | C5 | H42 | 125.3° | 120.0° |
O6 | C4 | H41 | H42 | 118.2° | 120.1° |
O6 | C4 | C5 | N1 | 60.6° | 67.6° |
O6 | C4 | C5 | H51 | 64.7° | 52.3° |
O6 | C4 | C5 | H52 | 174.2° | 172.4° |
C5 | C4 | H41 | H42 | 118.1° | 120.0° |
C4 | C5 | N1 | H51 | 125.3° | 120.0° |
C4 | C5 | N1 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 116.3° | 120.1° |
C4 | C5 | N1 | C6 | 40.6° | 55.3° |
C4 | C5 | N1 | C7 | 80.5° | 64.7° |
C4 | C5 | N1 | C8 | 160.7° | 175.3° |
H41 | C4 | C5 | N1 | 174.1° | 172.3° |
H41 | C4 | C5 | H51 | 60.6° | 67.7° |
H41 | C4 | C5 | H52 | 48.9° | 52.3° |
H42 | C4 | C5 | N1 | 64.7° | 52.4° |
H42 | C4 | C5 | H51 | 170.0° | 172.3° |
H42 | C4 | C5 | H52 | 60.5° | 67.6° |
N1 | C5 | H51 | H52 | 116.3° | 119.9° |
C5 | N1 | C6 | C7 | 120.1° | 119.9° |
C5 | N1 | C6 | C8 | 120.7° | 120.0° |
C5 | N1 | C7 | C8 | 119.2° | 120.0° |
C5 | N1 | C6 | H61 | 179.9° | 60.0° |
C5 | N1 | C6 | H62 | 54.8° | 60.0° |
C5 | N1 | C6 | H63 | 54.7° | 179.9° |
C5 | N1 | C7 | H71 | 180.0° | 170.0° |
C5 | N1 | C7 | H72 | 54.8° | 50.1° |
C5 | N1 | C7 | H73 | 54.8° | 70.0° |
C5 | N1 | C8 | H81 | 180.0° | 60.0° |
C5 | N1 | C8 | H82 | 54.7° | 60.0° |
C5 | N1 | C8 | H83 | 54.8° | 180.0° |
H51 | C5 | N1 | C6 | 165.9° | 175.3° |
H51 | C5 | N1 | C7 | 44.8° | 55.3° |
H51 | C5 | N1 | C8 | 73.9° | 64.7° |
H52 | C5 | N1 | C6 | 84.7° | 64.8° |
H52 | C5 | N1 | C7 | 154.2° | 175.3° |
H52 | C5 | N1 | C8 | 35.5° | 55.2° |
C6 | N1 | C7 | C8 | 119.1° | 120.0° |
N1 | C6 | H61 | H62 | 125.2° | 120.0° |
N1 | C6 | H61 | H63 | 125.3° | 119.9° |
N1 | C6 | H62 | H63 | 117.5° | 120.0° |
C6 | N1 | C7 | H71 | 58.3° | 70.1° |
C6 | N1 | C7 | H72 | 67.0° | 170.0° |
C6 | N1 | C7 | H73 | 176.5° | 50.0° |
C6 | N1 | C8 | H81 | 58.3° | 60.0° |
C6 | N1 | C8 | H82 | 176.4° | 180.0° |
C6 | N1 | C8 | H83 | 66.9° | 60.0° |
C7 | N1 | C6 | H61 | 60.0° | 59.9° |
C7 | N1 | C6 | H62 | 174.8° | 180.0° |
C7 | N1 | C6 | H63 | 65.3° | 60.0° |
N1 | C7 | H71 | H72 | 125.2° | 119.9° |
N1 | C7 | H71 | H73 | 125.2° | 120.1° |
N1 | C7 | H72 | H73 | 118.6° | 120.0° |
C7 | N1 | C8 | H81 | 61.7° | 180.0° |
C7 | N1 | C8 | H82 | 63.6° | 60.0° |
C7 | N1 | C8 | H83 | 173.1° | 60.0° |
C8 | N1 | C6 | H61 | 59.2° | 180.0° |
C8 | N1 | C6 | H62 | 65.9° | 60.0° |
C8 | N1 | C6 | H63 | 175.4° | 60.0° |
C8 | N1 | C7 | H71 | 60.8° | 50.0° |
C8 | N1 | C7 | H72 | 173.9° | 70.0° |
C8 | N1 | C7 | H73 | 64.4° | 170.0° |
N1 | C8 | H81 | H82 | 125.3° | 120.0° |
N1 | C8 | H81 | H83 | 125.3° | 119.9° |
N1 | C8 | H82 | H83 | 118.1° | 120.0° |
H61 | C6 | H62 | H63 | 117.5° | 120.0° |
H71 | C7 | H72 | H73 | 118.6° | 120.0° |
H81 | C8 | H82 | H83 | 117.9° | 120.0° |