Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.53Å | |
C1 | O1 | doub | 1.21Å | 1.22Å | |
C1 | O2 | sing | 1.34Å | 1.22Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C6 | N | sing | 1.47Å | 1.49Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
N | HN1 | sing | 1.01Å | 1.00Å | |
N | HN2 | sing | 1.01Å | 1.00Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 116.2° | 120.0° |
C2 | C1 | O2 | 116.3° | 120.1° |
C1 | C2 | C3 | 109.9° | 109.5° |
C1 | C2 | H21 | 109.2° | 109.5° |
C1 | C2 | H22 | 109.3° | 109.5° |
O1 | C1 | O2 | 127.4° | 119.9° |
C1 | O2 | HO2 | 109.5° | 120.1° |
C3 | C2 | H21 | 109.2° | 109.4° |
C3 | C2 | H22 | 109.3° | 109.5° |
C2 | C3 | C4 | 109.3° | 109.5° |
C2 | C3 | H31 | 109.6° | 109.4° |
C2 | C3 | H32 | 109.5° | 109.5° |
H21 | C2 | H22 | 109.8° | 109.5° |
C4 | C3 | H31 | 109.5° | 109.4° |
C4 | C3 | H32 | 109.5° | 109.5° |
C3 | C4 | C5 | 109.5° | 109.5° |
C3 | C4 | H41 | 109.5° | 109.5° |
C3 | C4 | H42 | 109.5° | 109.5° |
H31 | C3 | H32 | 109.3° | 109.5° |
C5 | C4 | H41 | 109.5° | 109.5° |
C5 | C4 | H42 | 109.5° | 109.4° |
C4 | C5 | C6 | 108.7° | 109.6° |
C4 | C5 | H51 | 109.9° | 109.4° |
C4 | C5 | H52 | 109.7° | 109.4° |
H41 | C4 | H42 | 109.5° | 109.4° |
C6 | C5 | H51 | 109.9° | 109.5° |
C6 | C5 | H52 | 109.8° | 109.4° |
C5 | C6 | N | 111.2° | 109.5° |
C5 | C6 | H61 | 108.5° | 109.5° |
C5 | C6 | H62 | 108.9° | 109.4° |
H51 | C5 | H52 | 108.8° | 109.4° |
N | C6 | H61 | 108.5° | 109.5° |
N | C6 | H62 | 108.9° | 109.4° |
C6 | N | HN1 | 109.5° | 106.8° |
C6 | N | HN2 | 109.5° | 106.7° |
H61 | C6 | H62 | 110.8° | 109.4° |
HN1 | N | HN2 | 109.5° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O2 | 179.3° | 180.0° |
C1 | C2 | C3 | H21 | 119.8° | 119.9° |
C1 | C2 | C3 | H22 | 120.0° | 120.1° |
C1 | C2 | H21 | H22 | 119.9° | 120.0° |
C1 | C2 | C3 | C4 | 159.8° | 180.0° |
C1 | C2 | C3 | H31 | 39.7° | 60.1° |
C1 | C2 | C3 | H32 | 80.2° | 59.9° |
C2 | C1 | O2 | HO2 | 179.3° | 180.0° |
O1 | C1 | C2 | C3 | 136.5° | 0.1° |
O1 | C1 | C2 | H21 | 103.6° | 120.0° |
O1 | C1 | C2 | H22 | 16.5° | 120.0° |
O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
O2 | C1 | C2 | C3 | 44.1° | 179.9° |
O2 | C1 | C2 | H21 | 75.8° | 60.0° |
O2 | C1 | C2 | H22 | 164.1° | 60.0° |
C3 | C2 | H21 | H22 | 119.9° | 120.0° |
C2 | C3 | C4 | H31 | 120.1° | 119.9° |
C2 | C3 | C4 | H32 | 120.0° | 120.1° |
C2 | C3 | H31 | H32 | 120.0° | 120.1° |
C2 | C3 | C4 | C5 | 136.0° | 179.9° |
C2 | C3 | C4 | H41 | 104.0° | 60.1° |
C2 | C3 | C4 | H42 | 15.9° | 59.9° |
H21 | C2 | C3 | C4 | 80.4° | 60.1° |
H21 | C2 | C3 | H31 | 159.6° | 180.0° |
H21 | C2 | C3 | H32 | 39.7° | 60.0° |
H22 | C2 | C3 | C4 | 39.8° | 59.9° |
H22 | C2 | C3 | H31 | 80.3° | 60.0° |
H22 | C2 | C3 | H32 | 159.8° | 180.0° |
C4 | C3 | H31 | H32 | 120.0° | 120.0° |
C3 | C4 | C5 | H41 | 120.0° | 120.0° |
C3 | C4 | C5 | H42 | 120.0° | 120.1° |
C3 | C4 | H41 | H42 | 120.0° | 120.0° |
C3 | C4 | C5 | C6 | 180.0° | 180.0° |
C3 | C4 | C5 | H51 | 59.7° | 60.0° |
C3 | C4 | C5 | H52 | 60.0° | 59.9° |
H31 | C3 | C4 | C5 | 15.9° | 60.0° |
H31 | C3 | C4 | H41 | 135.9° | 180.0° |
H31 | C3 | C4 | H42 | 104.1° | 60.0° |
H32 | C3 | C4 | C5 | 104.0° | 60.0° |
H32 | C3 | C4 | H41 | 16.0° | 60.0° |
H32 | C3 | C4 | H42 | 136.0° | 180.0° |
C5 | C4 | H41 | H42 | 120.0° | 119.9° |
C4 | C5 | C6 | H51 | 120.3° | 120.0° |
C4 | C5 | C6 | H52 | 120.0° | 120.0° |
C4 | C5 | H51 | H52 | 120.2° | 119.9° |
C4 | C5 | C6 | N | 173.1° | 180.0° |
C4 | C5 | C6 | H61 | 67.6° | 59.9° |
C4 | C5 | C6 | H62 | 53.1° | 60.0° |
H41 | C4 | C5 | C6 | 60.0° | 59.9° |
H41 | C4 | C5 | H51 | 179.7° | 180.0° |
H41 | C4 | C5 | H52 | 60.0° | 60.1° |
H42 | C4 | C5 | C6 | 60.0° | 60.0° |
H42 | C4 | C5 | H51 | 60.3° | 60.1° |
H42 | C4 | C5 | H52 | 180.0° | 180.0° |
C6 | C5 | H51 | H52 | 120.2° | 120.0° |
C5 | C6 | N | H61 | 119.3° | 120.0° |
C5 | C6 | N | H62 | 120.0° | 120.0° |
C5 | C6 | H61 | H62 | 119.5° | 119.9° |
C5 | C6 | N | HN1 | 82.5° | 180.0° |
C5 | C6 | N | HN2 | 157.5° | 66.2° |
H51 | C5 | C6 | N | 52.8° | 60.0° |
H51 | C5 | C6 | H61 | 172.1° | 179.9° |
H51 | C5 | C6 | H62 | 67.2° | 60.0° |
H52 | C5 | C6 | N | 66.9° | 60.0° |
H52 | C5 | C6 | H61 | 52.4° | 60.1° |
H52 | C5 | C6 | H62 | 173.1° | 180.0° |
N | C6 | H61 | H62 | 119.5° | 120.0° |
C6 | N | HN1 | HN2 | 120.0° | 113.8° |
H61 | C6 | N | HN1 | 36.8° | 60.0° |
H61 | C6 | N | HN2 | 83.2° | 53.9° |
H62 | C6 | N | HN1 | 157.5° | 60.0° |
H62 | C6 | N | HN2 | 37.5° | 173.8° |