PJY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | S2 | sing | 1.81Å | 1.82Å | |
S2 | C3 | sing | 1.76Å | 1.77Å | |
C12 | N11 | sing | 1.47Å | 1.46Å | |
N4 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
N4 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
C3 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
N11 | C13 | sing | 1.47Å | 1.46Å | |
N11 | C9 | sing | 1.35Å | 1.36Å | |
C8 | C9 | sing | 1.47Å | 1.51Å | |
C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
C9 | O10 | doub | 1.22Å | 1.22Å | |
C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H10 | sing | 1.08Å | 1.08Å | |
C6 | H11 | sing | 1.08Å | 1.08Å | |
C7 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | S2 | C3 | 97.7° | 100.0° |
S2 | C1 | H1 | 109.5° | 109.5° |
S2 | C1 | H2 | 109.5° | 109.5° |
S2 | C1 | H3 | 109.5° | 109.5° |
S2 | C3 | N4 | 118.4° | 119.9° |
S2 | C3 | C8 | 121.2° | 119.8° |
C12 | N11 | C13 | 121.8° | 120.0° |
C12 | N11 | C9 | 117.9° | 120.0° |
N11 | C12 | H4 | 109.5° | 109.5° |
N11 | C12 | H5 | 109.5° | 109.5° |
N11 | C12 | H6 | 109.5° | 109.5° |
C3 | N4 | C5 | 121.6° | 121.8° |
N4 | C3 | C8 | 120.4° | 120.3° |
N4 | C5 | C6 | 120.6° | 121.3° |
N4 | C5 | H10 | 119.7° | 119.3° |
C3 | C8 | C9 | 121.8° | 120.6° |
C3 | C8 | C7 | 118.7° | 118.8° |
C5 | C6 | C7 | 118.7° | 119.5° |
C6 | C5 | H10 | 119.7° | 119.4° |
C5 | C6 | H11 | 120.6° | 120.3° |
C13 | N11 | C9 | 120.2° | 120.0° |
N11 | C13 | H7 | 109.5° | 109.5° |
N11 | C13 | H8 | 109.5° | 109.4° |
N11 | C13 | H9 | 109.4° | 109.5° |
N11 | C9 | C8 | 121.8° | 120.0° |
N11 | C9 | O10 | 121.9° | 119.9° |
C9 | C8 | C7 | 119.5° | 120.6° |
C8 | C9 | O10 | 116.3° | 120.0° |
C8 | C7 | C6 | 120.0° | 118.3° |
C8 | C7 | H12 | 120.0° | 120.8° |
C7 | C6 | H11 | 120.6° | 120.2° |
C6 | C7 | H12 | 120.0° | 120.8° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
H4 | C12 | H5 | 109.4° | 109.5° |
H4 | C12 | H6 | 109.5° | 109.5° |
H5 | C12 | H6 | 109.4° | 109.4° |
H7 | C13 | H8 | 109.5° | 109.4° |
H7 | C13 | H9 | 109.5° | 109.5° |
H8 | C13 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | S2 | C3 | N4 | 21.4° | 0.3° |
C1 | S2 | C3 | C8 | 158.4° | 180.0° |
S2 | C1 | H1 | H2 | 120.0° | 120.0° |
S2 | C1 | H1 | H3 | 120.0° | 120.1° |
S2 | C1 | H2 | H3 | 120.0° | 120.0° |
S2 | C3 | N4 | C8 | 179.8° | 179.7° |
S2 | C3 | N4 | C5 | 179.9° | 179.7° |
S2 | C3 | C8 | C9 | 0.1° | 0.3° |
S2 | C3 | C8 | C7 | 180.0° | 179.7° |
C3 | S2 | C1 | H1 | 180.0° | 60.0° |
C3 | S2 | C1 | H2 | 60.0° | 180.0° |
C3 | S2 | C1 | H3 | 60.0° | 60.0° |
C12 | N11 | C13 | C9 | 178.0° | 179.9° |
C12 | N11 | C9 | C8 | 2.6° | 175.8° |
C12 | N11 | C9 | O10 | 179.9° | 4.2° |
N11 | C12 | H4 | H5 | 120.0° | 120.0° |
N11 | C12 | H4 | H6 | 120.0° | 120.1° |
N11 | C12 | H5 | H6 | 120.0° | 120.0° |
C12 | N11 | C13 | H7 | 180.0° | 3.8° |
C12 | N11 | C13 | H8 | 60.0° | 116.1° |
C12 | N11 | C13 | H9 | 60.0° | 123.9° |
C3 | N4 | C5 | C6 | 0.1° | 0.0° |
N4 | C3 | C8 | C9 | 180.0° | 180.0° |
N4 | C3 | C8 | C7 | 0.2° | 0.0° |
C3 | N4 | C5 | H10 | 179.9° | 179.9° |
C5 | N4 | C3 | C8 | 0.1° | 0.0° |
N4 | C5 | C6 | H10 | 180.0° | 179.9° |
N4 | C5 | C6 | C7 | 0.2° | 0.0° |
N4 | C5 | C6 | H11 | 179.9° | 179.9° |
C3 | C8 | C9 | N11 | 96.9° | 125.1° |
C3 | C8 | C9 | C7 | 179.8° | 180.0° |
C3 | C8 | C9 | O10 | 85.7° | 54.9° |
C3 | C8 | C7 | C6 | 0.3° | 0.0° |
C3 | C8 | C7 | H12 | 179.8° | 179.9° |
C5 | C6 | C7 | C8 | 0.2° | 0.0° |
C5 | C6 | C7 | H11 | 180.0° | 180.0° |
C5 | C6 | C7 | H12 | 179.8° | 179.9° |
C13 | N11 | C9 | C8 | 179.4° | 4.3° |
C13 | N11 | C9 | O10 | 2.1° | 175.7° |
C13 | N11 | C12 | H4 | 180.0° | 90.0° |
C13 | N11 | C12 | H5 | 60.0° | 150.0° |
C13 | N11 | C12 | H6 | 60.0° | 30.1° |
N11 | C13 | H7 | H8 | 120.0° | 119.9° |
N11 | C13 | H7 | H9 | 120.0° | 120.1° |
N11 | C13 | H8 | H9 | 119.9° | 120.0° |
N11 | C9 | C8 | O10 | 177.4° | 180.0° |
N11 | C9 | C8 | C7 | 83.3° | 54.9° |
C9 | N11 | C12 | H4 | 2.0° | 89.9° |
C9 | N11 | C12 | H5 | 118.0° | 30.0° |
C9 | N11 | C12 | H6 | 122.0° | 150.0° |
C9 | N11 | C13 | H7 | 2.0° | 176.1° |
C9 | N11 | C13 | H8 | 122.1° | 64.0° |
C9 | N11 | C13 | H9 | 118.0° | 56.0° |
C9 | C8 | C7 | C6 | 179.9° | 180.0° |
C9 | C8 | C7 | H12 | 0.1° | 0.1° |
C7 | C8 | C9 | O10 | 94.1° | 125.1° |
C8 | C7 | C6 | H12 | 180.0° | 179.9° |
C8 | C7 | C6 | H11 | 179.8° | 179.9° |
C7 | C6 | C5 | H10 | 179.8° | 179.9° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H4 | C12 | H5 | H6 | 120.0° | 120.0° |
H7 | C13 | H8 | H9 | 120.0° | 120.0° |
H10 | C5 | C6 | H11 | 0.2° | 0.1° |
H11 | C6 | C7 | H12 | 0.2° | 0.0° |