NCD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C61 | sing | 1.51Å | 1.55Å | |
C6 | N1 | sing | 1.46Å | 1.46Å | |
C6 | C5 | sing | 1.53Å | 1.51Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C61 | O61 | sing | 1.34Å | 1.26Å | |
C61 | O62 | doub | 1.21Å | 1.25Å | |
O61 | H611 | sing | 0.97Å | 0.95Å | |
N1 | C2 | sing | 1.35Å | 1.35Å | |
N1 | H11 | sing | 0.97Å | 1.02Å | |
C2 | O2 | doub | 1.22Å | 1.25Å | |
C2 | N3 | sing | 1.35Å | 1.32Å | |
N3 | H31 | sing | 0.97Å | 1.02Å | |
N3 | H32 | sing | 0.97Å | 1.02Å | |
C5 | C4 | sing | 1.51Å | 1.52Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C4 | O4 | doub | 1.21Å | 1.27Å | |
C4 | O5 | sing | 1.34Å | 1.27Å | |
O5 | HO51 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C61 | C6 | N1 | 109.0° | 109.5° |
C61 | C6 | C5 | 106.9° | 109.5° |
C61 | C6 | H61 | 112.8° | 109.5° |
C6 | C61 | O61 | 119.7° | 120.0° |
C6 | C61 | O62 | 122.0° | 120.1° |
N1 | C6 | C5 | 113.2° | 109.5° |
N1 | C6 | H61 | 106.5° | 109.4° |
C6 | N1 | C2 | 124.2° | 120.1° |
C6 | N1 | H11 | 106.9° | 120.0° |
C5 | C6 | H61 | 108.6° | 109.4° |
C6 | C5 | C4 | 115.5° | 109.5° |
C6 | C5 | H51 | 110.0° | 109.4° |
C6 | C5 | H52 | 110.0° | 109.5° |
O61 | C61 | O62 | 118.3° | 119.9° |
C61 | O61 | H611 | 119.7° | 120.1° |
C2 | N1 | H11 | 107.0° | 119.9° |
N1 | C2 | O2 | 120.7° | 119.9° |
N1 | C2 | N3 | 121.6° | 120.1° |
O2 | C2 | N3 | 117.7° | 120.0° |
C2 | N3 | H31 | 117.7° | 120.0° |
C2 | N3 | H32 | 121.6° | 120.0° |
H31 | N3 | H32 | 120.7° | 120.0° |
C4 | C5 | H51 | 110.0° | 109.5° |
C4 | C5 | H52 | 110.0° | 109.5° |
C5 | C4 | O4 | 121.3° | 120.0° |
C5 | C4 | O5 | 118.4° | 120.1° |
H51 | C5 | H52 | 100.2° | 109.4° |
O4 | C4 | O5 | 120.2° | 119.9° |
C4 | O5 | HO51 | 118.4° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C61 | C6 | N1 | C5 | 118.8° | 120.1° |
C61 | C6 | N1 | H61 | 121.9° | 120.0° |
C61 | C6 | C5 | H61 | 121.9° | 120.0° |
C6 | C61 | O61 | O62 | 179.0° | 180.0° |
C6 | C61 | O61 | H611 | 180.0° | 180.0° |
C61 | C6 | N1 | C2 | 169.7° | 89.9° |
C61 | C6 | N1 | H11 | 65.0° | 90.0° |
C61 | C6 | C5 | C4 | 156.1° | 180.0° |
C61 | C6 | C5 | H51 | 78.6° | 60.0° |
C61 | C6 | C5 | H52 | 30.8° | 59.9° |
N1 | C6 | C5 | H61 | 118.0° | 120.0° |
N1 | C6 | C61 | O61 | 169.0° | 30.0° |
N1 | C6 | C61 | O62 | 10.1° | 150.0° |
C6 | N1 | C2 | H11 | 125.2° | 180.0° |
C6 | N1 | C2 | O2 | 171.5° | 0.0° |
C6 | N1 | C2 | N3 | 8.0° | 180.0° |
N1 | C6 | C5 | C4 | 83.9° | 60.0° |
N1 | C6 | C5 | H51 | 41.5° | 60.0° |
N1 | C6 | C5 | H52 | 150.9° | 180.0° |
C5 | C6 | C61 | O61 | 46.3° | 90.1° |
C5 | C6 | C61 | O62 | 132.8° | 90.0° |
C5 | C6 | N1 | C2 | 71.4° | 150.0° |
C5 | C6 | N1 | H11 | 53.8° | 30.0° |
C6 | C5 | C4 | H51 | 125.3° | 120.0° |
C6 | C5 | C4 | H52 | 125.2° | 120.1° |
C6 | C5 | H51 | H52 | 115.8° | 120.0° |
C6 | C5 | C4 | O4 | 25.5° | 0.1° |
C6 | C5 | C4 | O5 | 152.9° | 180.0° |
H61 | C6 | C61 | O61 | 73.0° | 150.0° |
H61 | C6 | C61 | O62 | 108.0° | 30.0° |
H61 | C6 | N1 | C2 | 47.8° | 30.0° |
H61 | C6 | N1 | H11 | 173.1° | 150.0° |
H61 | C6 | C5 | C4 | 34.1° | 60.0° |
H61 | C6 | C5 | H51 | 159.5° | 180.0° |
H61 | C6 | C5 | H52 | 91.1° | 60.0° |
O62 | C61 | O61 | H611 | 1.0° | 0.0° |
N1 | C2 | O2 | N3 | 179.5° | 179.9° |
N1 | C2 | N3 | H31 | 0.5° | 180.0° |
N1 | C2 | N3 | H32 | 180.0° | 0.3° |
H11 | N1 | C2 | O2 | 63.3° | 180.0° |
H11 | N1 | C2 | N3 | 117.2° | 0.1° |
O2 | C2 | N3 | H31 | 180.0° | 0.0° |
O2 | C2 | N3 | H32 | 0.5° | 179.7° |
C2 | N3 | H31 | H32 | 179.6° | 179.7° |
C4 | C5 | H51 | H52 | 115.8° | 120.0° |
C5 | C4 | O4 | O5 | 178.4° | 180.0° |
C5 | C4 | O5 | HO51 | 180.0° | 179.9° |
H51 | C5 | C4 | O4 | 150.8° | 120.0° |
H51 | C5 | C4 | O5 | 27.6° | 60.0° |
H52 | C5 | C4 | O4 | 99.8° | 120.0° |
H52 | C5 | C4 | O5 | 81.8° | 59.9° |
O4 | C4 | O5 | HO51 | 1.6° | 0.0° |