PBY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | N14 | doub | 1.32Å | 1.35Å | Aromatic |
C11 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
N14 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
N7 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
C10 | N15 | sing | 1.39Å | 1.35Å | |
C10 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | N1 | sing | 1.39Å | 1.36Å | |
C5 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
N1 | C2 | sing | 1.40Å | 1.36Å | |
C9 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | CL13 | sing | 1.74Å | 1.75Å | |
C11 | H1 | sing | 1.08Å | 1.08Å | |
C12 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H5 | sing | 1.08Å | 1.08Å | |
C9 | H6 | sing | 1.08Å | 1.08Å | |
N1 | H7 | sing | 0.97Å | 1.00Å | |
N15 | H8 | sing | 0.97Å | 1.00Å | |
N15 | H9 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N14 | C11 | N7 | 120.6° | 121.9° |
C11 | N14 | C10 | 120.8° | 120.8° |
N14 | C11 | H1 | 119.7° | 119.0° |
C11 | N7 | C3 | 121.6° | 120.9° |
N7 | C11 | H1 | 119.7° | 119.0° |
N14 | C10 | N15 | 119.3° | 120.5° |
N14 | C10 | C6 | 119.3° | 119.1° |
N7 | C3 | C6 | 118.4° | 119.0° |
N7 | C3 | N1 | 121.7° | 120.5° |
N15 | C10 | C6 | 121.4° | 120.4° |
C10 | N15 | H8 | 109.5° | 120.0° |
C10 | N15 | H9 | 109.5° | 120.0° |
C10 | C6 | C3 | 119.2° | 118.2° |
C10 | C6 | H5 | 120.4° | 120.9° |
C6 | C3 | N1 | 119.9° | 120.4° |
C3 | C6 | H5 | 120.4° | 120.8° |
C3 | N1 | C2 | 124.9° | 120.0° |
C3 | N1 | H7 | 117.6° | 120.1° |
C9 | C5 | C2 | 120.8° | 120.0° |
C5 | C9 | C12 | 120.0° | 120.1° |
C9 | C5 | H4 | 119.6° | 120.0° |
C5 | C9 | H6 | 120.0° | 120.0° |
C5 | C2 | N1 | 122.4° | 120.1° |
C5 | C2 | C4 | 118.8° | 119.8° |
C2 | C5 | H4 | 119.6° | 120.0° |
N1 | C2 | C4 | 118.8° | 120.1° |
C2 | N1 | H7 | 117.5° | 120.0° |
C9 | C12 | C8 | 119.7° | 120.1° |
C9 | C12 | H2 | 120.1° | 119.9° |
C12 | C9 | H6 | 120.0° | 120.0° |
C2 | C4 | C8 | 120.6° | 119.9° |
C2 | C4 | H3 | 119.7° | 120.1° |
C12 | C8 | C4 | 120.2° | 120.0° |
C12 | C8 | CL13 | 119.8° | 120.0° |
C8 | C12 | H2 | 120.2° | 119.9° |
C4 | C8 | CL13 | 120.0° | 120.0° |
C8 | C4 | H3 | 119.7° | 120.0° |
H8 | N15 | H9 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N14 | C11 | N7 | H1 | 180.0° | 179.6° |
N14 | C11 | N7 | C3 | 0.1° | 0.1° |
C11 | N14 | C10 | N15 | 180.0° | 179.9° |
C11 | N14 | C10 | C6 | 0.0° | 0.6° |
N7 | C11 | N14 | C10 | 0.1° | 0.4° |
C11 | N7 | C3 | C6 | 0.1° | 0.0° |
C11 | N7 | C3 | N1 | 179.9° | 179.7° |
N14 | C10 | N15 | C6 | 180.0° | 179.4° |
N14 | C10 | C6 | C3 | 0.0° | 0.5° |
C10 | N14 | C11 | H1 | 179.9° | 180.0° |
N14 | C10 | C6 | H5 | 180.0° | 179.4° |
N14 | C10 | N15 | H8 | 0.0° | 179.4° |
N14 | C10 | N15 | H9 | 120.0° | 0.6° |
N7 | C3 | C6 | C10 | 0.1° | 0.2° |
N7 | C3 | C6 | N1 | 180.0° | 179.7° |
N7 | C3 | N1 | C2 | 5.6° | 5.7° |
C3 | N7 | C11 | H1 | 179.9° | 179.7° |
N7 | C3 | C6 | H5 | 180.0° | 179.7° |
N7 | C3 | N1 | H7 | 174.4° | 174.2° |
N15 | C10 | C6 | C3 | 180.0° | 180.0° |
N15 | C10 | C6 | H5 | 0.1° | 0.0° |
C10 | N15 | H8 | H9 | 120.0° | 180.0° |
C10 | C6 | C3 | H5 | 180.0° | 180.0° |
C10 | C6 | C3 | N1 | 180.0° | 180.0° |
C6 | C10 | N15 | H8 | 179.9° | 0.0° |
C6 | C10 | N15 | H9 | 60.0° | 180.0° |
C6 | C3 | N1 | C2 | 174.5° | 174.0° |
C6 | C3 | N1 | H7 | 5.5° | 6.0° |
C3 | N1 | C2 | C5 | 44.3° | 35.9° |
C3 | N1 | C2 | H7 | 180.0° | 180.0° |
C3 | N1 | C2 | C4 | 136.5° | 144.4° |
N1 | C3 | C6 | H5 | 0.0° | 0.0° |
C9 | C5 | C2 | H4 | 180.0° | 180.0° |
C9 | C5 | C2 | N1 | 179.7° | 179.7° |
C5 | C9 | C12 | H6 | 180.0° | 180.0° |
C9 | C5 | C2 | C4 | 0.6° | 0.0° |
C5 | C9 | C12 | C8 | 0.1° | 0.0° |
C5 | C9 | C12 | H2 | 179.9° | 180.0° |
C5 | C2 | N1 | C4 | 179.2° | 179.7° |
C2 | C5 | C9 | C12 | 0.3° | 0.0° |
C5 | C2 | C4 | C8 | 0.5° | 0.0° |
C5 | C2 | C4 | H3 | 179.5° | 180.0° |
C2 | C5 | C9 | H6 | 179.7° | 180.0° |
C5 | C2 | N1 | H7 | 135.7° | 144.1° |
N1 | C2 | C4 | C8 | 179.7° | 179.7° |
N1 | C2 | C4 | H3 | 0.3° | 0.3° |
N1 | C2 | C5 | H4 | 0.3° | 0.2° |
C9 | C12 | C8 | H2 | 180.0° | 180.0° |
C9 | C12 | C8 | C4 | 0.0° | 0.0° |
C9 | C12 | C8 | CL13 | 180.0° | 180.0° |
C12 | C9 | C5 | H4 | 179.6° | 180.0° |
C2 | C4 | C8 | C12 | 0.2° | 0.0° |
C2 | C4 | C8 | H3 | 180.0° | 179.9° |
C2 | C4 | C8 | CL13 | 179.8° | 180.0° |
C4 | C2 | C5 | H4 | 179.4° | 180.0° |
C4 | C2 | N1 | H7 | 43.5° | 35.6° |
C12 | C8 | C4 | CL13 | 180.0° | 179.9° |
C12 | C8 | C4 | H3 | 179.8° | 180.0° |
C8 | C12 | C9 | H6 | 180.0° | 180.0° |
C4 | C8 | C12 | H2 | 180.0° | 180.0° |
CL13 | C8 | C12 | H2 | 0.0° | 0.0° |
CL13 | C8 | C4 | H3 | 0.2° | 0.1° |
H2 | C12 | C9 | H6 | 0.1° | 0.0° |
H4 | C5 | C9 | H6 | 0.3° | 0.0° |