SYC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
N2 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | C11 | sing | 1.51Å | 1.49Å | |
C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C11 | P12 | sing | 1.82Å | 1.84Å | |
P12 | O15 | doub | 1.48Å | 1.54Å | |
P12 | O16 | sing | 1.61Å | 1.61Å | |
P12 | O17 | sing | 1.61Å | 1.57Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
O16 | HO16 | sing | 0.97Å | 0.95Å | |
O17 | HO17 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | C6 | 119.6° | 120.8° |
C1 | N2 | C3 | 121.3° | 121.7° |
N2 | C1 | H1 | 120.2° | 119.6° |
C1 | C6 | C5 | 120.7° | 119.1° |
C6 | C1 | H1 | 120.2° | 119.6° |
C1 | C6 | H6 | 119.7° | 120.4° |
N2 | C3 | C4 | 121.8° | 120.8° |
N2 | C3 | C11 | 118.3° | 119.6° |
C4 | C3 | C11 | 119.9° | 119.6° |
C3 | C4 | C5 | 117.0° | 119.1° |
C3 | C4 | H4 | 121.5° | 120.4° |
C3 | C11 | P12 | 112.5° | 109.4° |
C3 | C11 | H11 | 108.5° | 109.5° |
C3 | C11 | H11A | 108.5° | 109.5° |
C4 | C5 | C6 | 119.5° | 118.4° |
C5 | C4 | H4 | 121.5° | 120.5° |
C4 | C5 | H5 | 120.2° | 120.8° |
C6 | C5 | H5 | 120.3° | 120.8° |
C5 | C6 | H6 | 119.6° | 120.4° |
C11 | P12 | O15 | 109.9° | 109.5° |
C11 | P12 | O16 | 107.8° | 109.5° |
C11 | P12 | O17 | 115.7° | 109.4° |
P12 | C11 | H11 | 108.5° | 109.5° |
P12 | C11 | H11A | 108.5° | 109.5° |
O15 | P12 | O16 | 109.8° | 109.5° |
O15 | P12 | O17 | 114.6° | 109.4° |
O16 | P12 | O17 | 98.2° | 109.5° |
P12 | O16 | HO16 | 109.5° | 114.0° |
P12 | O17 | HO17 | 109.5° | 114.0° |
H11 | C11 | H11A | 110.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | C6 | H1 | 180.0° | 179.7° |
C1 | N2 | C3 | C4 | 2.5° | 0.0° |
C1 | N2 | C3 | C11 | 178.6° | 180.0° |
N2 | C1 | C6 | C5 | 0.4° | 0.0° |
N2 | C1 | C6 | H6 | 179.6° | 180.0° |
C6 | C1 | N2 | C3 | 1.4° | 0.0° |
C1 | C6 | C5 | C4 | 0.9° | 0.1° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | H5 | 179.1° | 180.0° |
N2 | C3 | C4 | C11 | 178.9° | 179.9° |
N2 | C3 | C4 | C5 | 1.9° | 0.0° |
N2 | C3 | C11 | P12 | 102.6° | 90.0° |
C3 | N2 | C1 | H1 | 178.6° | 179.7° |
N2 | C3 | C4 | H4 | 178.1° | 179.9° |
N2 | C3 | C11 | H11 | 137.3° | 150.0° |
N2 | C3 | C11 | H11A | 17.4° | 30.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.2° | 0.0° |
C4 | C3 | C11 | P12 | 78.4° | 90.0° |
C3 | C4 | C5 | H5 | 179.8° | 180.0° |
C4 | C3 | C11 | H11 | 41.6° | 30.0° |
C4 | C3 | C11 | H11A | 161.6° | 150.0° |
C11 | C3 | C4 | C5 | 179.2° | 180.0° |
C3 | C11 | P12 | H11 | 120.0° | 120.0° |
C3 | C11 | P12 | H11A | 120.0° | 120.0° |
C3 | C11 | P12 | O15 | 175.9° | 55.0° |
C3 | C11 | P12 | O16 | 56.2° | 65.0° |
C3 | C11 | P12 | O17 | 52.5° | 175.0° |
C11 | C3 | C4 | H4 | 0.7° | 0.0° |
C3 | C11 | H11 | H11A | 118.8° | 120.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 179.1° | 180.0° |
C5 | C6 | C1 | H1 | 179.6° | 179.8° |
C6 | C5 | C4 | H4 | 179.8° | 180.0° |
C11 | P12 | O15 | O16 | 118.5° | 120.0° |
C11 | P12 | O15 | O17 | 132.2° | 119.9° |
C11 | P12 | O16 | O17 | 120.4° | 120.0° |
P12 | C11 | H11 | H11A | 118.7° | 120.0° |
C11 | P12 | O16 | HO16 | 119.8° | 60.0° |
C11 | P12 | O17 | HO17 | 129.4° | 179.9° |
O15 | P12 | O16 | O17 | 119.9° | 120.0° |
O15 | P12 | C11 | H11 | 55.8° | 175.0° |
O15 | P12 | C11 | H11A | 64.1° | 65.0° |
O15 | P12 | O16 | HO16 | 0.0° | 180.0° |
O15 | P12 | O17 | HO17 | 0.0° | 60.1° |
O16 | P12 | C11 | H11 | 63.8° | 55.0° |
O16 | P12 | C11 | H11A | 176.2° | 175.0° |
O16 | P12 | O17 | HO17 | 116.2° | 59.9° |
O17 | P12 | C11 | H11 | 172.5° | 65.0° |
O17 | P12 | C11 | H11A | 67.5° | 54.9° |
O17 | P12 | O16 | HO16 | 119.8° | 60.0° |
H1 | C1 | C6 | H6 | 0.4° | 0.3° |
H4 | C4 | C5 | H5 | 0.2° | 0.0° |
H5 | C5 | C6 | H6 | 0.9° | 0.0° |