J64
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | doub | 1.21Å | 1.23Å | |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C2 | N1 | sing | 1.35Å | 1.35Å | |
N1 | C3 | sing | 1.46Å | 1.46Å | |
C3 | C4 | sing | 1.51Å | 1.49Å | |
C4 | C5 | doub | 1.33Å | 1.41Å | Aromatic |
C4 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
S1 | C7 | sing | 1.76Å | 1.72Å | Aromatic |
C6 | C7 | doub | 1.34Å | 1.39Å | Aromatic |
C7 | CL1 | sing | 1.74Å | 1.72Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | C1 | 121.0° | 120.0° |
O1 | C2 | N1 | 122.4° | 120.0° |
C1 | C2 | N1 | 116.6° | 120.0° |
C2 | C1 | H4 | 109.5° | 109.5° |
C2 | C1 | H5 | 109.5° | 109.4° |
C2 | C1 | H6 | 109.5° | 109.5° |
C2 | N1 | C3 | 121.7° | 120.0° |
C2 | N1 | H1 | 119.2° | 120.0° |
N1 | C3 | C4 | 114.1° | 109.5° |
C3 | N1 | H1 | 119.1° | 120.0° |
N1 | C3 | H7 | 108.3° | 109.5° |
N1 | C3 | H8 | 108.3° | 109.5° |
C3 | C4 | C5 | 127.9° | 125.2° |
C3 | C4 | S1 | 120.3° | 125.2° |
C4 | C3 | H7 | 108.3° | 109.4° |
C4 | C3 | H8 | 108.3° | 109.4° |
C5 | C4 | S1 | 111.7° | 109.6° |
C4 | C5 | C6 | 112.5° | 115.0° |
C4 | C5 | H2 | 123.8° | 122.5° |
C4 | S1 | C7 | 91.0° | 91.0° |
C5 | C6 | C7 | 111.3° | 114.9° |
C6 | C5 | H2 | 123.8° | 122.5° |
C5 | C6 | H3 | 124.4° | 122.6° |
S1 | C7 | C6 | 113.3° | 109.6° |
S1 | C7 | CL1 | 119.2° | 125.2° |
C6 | C7 | CL1 | 127.5° | 125.3° |
C7 | C6 | H3 | 124.3° | 122.5° |
H4 | C1 | H5 | 109.5° | 109.4° |
H4 | C1 | H6 | 109.4° | 109.5° |
H5 | C1 | H6 | 109.5° | 109.5° |
H7 | C3 | H8 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | C1 | N1 | 176.4° | 179.9° |
O1 | C2 | N1 | C3 | 15.9° | 0.1° |
O1 | C2 | N1 | H1 | 164.1° | 179.7° |
O1 | C2 | C1 | H4 | 0.0° | 179.9° |
O1 | C2 | C1 | H5 | 120.0° | 60.0° |
O1 | C2 | C1 | H6 | 120.0° | 60.0° |
C1 | C2 | N1 | C3 | 160.5° | 180.0° |
C1 | C2 | N1 | H1 | 19.5° | 0.2° |
C2 | C1 | H4 | H5 | 120.0° | 119.9° |
C2 | C1 | H4 | H6 | 120.0° | 120.0° |
C2 | C1 | H5 | H6 | 120.0° | 120.0° |
C2 | N1 | C3 | H1 | 180.0° | 179.8° |
C2 | N1 | C3 | C4 | 162.2° | 179.8° |
N1 | C2 | C1 | H4 | 176.4° | 0.0° |
N1 | C2 | C1 | H5 | 63.5° | 119.9° |
N1 | C2 | C1 | H6 | 56.5° | 120.0° |
C2 | N1 | C3 | H7 | 41.5° | 60.3° |
C2 | N1 | C3 | H8 | 77.1° | 59.7° |
N1 | C3 | C4 | H7 | 120.7° | 120.0° |
N1 | C3 | C4 | H8 | 120.7° | 120.1° |
N1 | C3 | C4 | C5 | 125.0° | 90.0° |
N1 | C3 | C4 | S1 | 58.7° | 89.6° |
N1 | C3 | H7 | H8 | 117.9° | 120.0° |
C3 | C4 | C5 | S1 | 176.6° | 179.7° |
C3 | C4 | C5 | C6 | 179.0° | 179.7° |
C3 | C4 | S1 | C7 | 179.2° | 179.7° |
C4 | C3 | N1 | H1 | 17.8° | 0.0° |
C3 | C4 | C5 | H2 | 1.0° | 0.3° |
C4 | C3 | H7 | H8 | 117.9° | 119.9° |
C4 | C5 | C6 | H2 | 180.0° | 180.0° |
C5 | C4 | S1 | C7 | 2.4° | 0.0° |
C4 | C5 | C6 | C7 | 4.7° | 0.0° |
C4 | C5 | C6 | H3 | 175.3° | 180.0° |
C5 | C4 | C3 | H7 | 114.3° | 30.1° |
C5 | C4 | C3 | H8 | 4.3° | 150.0° |
S1 | C4 | C5 | C6 | 4.5° | 0.0° |
C4 | S1 | C7 | C6 | 0.3° | 0.1° |
C4 | S1 | C7 | CL1 | 178.6° | 180.0° |
S1 | C4 | C5 | H2 | 175.6° | 180.0° |
S1 | C4 | C3 | H7 | 62.0° | 150.3° |
S1 | C4 | C3 | H8 | 179.4° | 30.4° |
C5 | C6 | C7 | S1 | 2.9° | 0.1° |
C5 | C6 | C7 | H3 | 180.0° | 180.0° |
C5 | C6 | C7 | CL1 | 175.9° | 180.0° |
S1 | C7 | C6 | CL1 | 178.8° | 179.9° |
S1 | C7 | C6 | H3 | 177.1° | 180.0° |
C7 | C6 | C5 | H2 | 175.3° | 180.0° |
CL1 | C7 | C6 | H3 | 4.1° | 0.0° |
H1 | N1 | C3 | H7 | 138.5° | 120.0° |
H1 | N1 | C3 | H8 | 102.9° | 120.0° |
H2 | C5 | C6 | H3 | 4.6° | 0.0° |
H4 | C1 | H5 | H6 | 120.0° | 120.0° |