3OP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C9 | doub | 1.38Å | 1.33Å | Aromatic |
C7 | C5 | sing | 1.38Å | 1.32Å | Aromatic |
C9 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
C5 | C3 | doub | 1.39Å | 1.34Å | Aromatic |
N11 | C1 | doub | 1.32Å | 1.31Å | Aromatic |
C3 | C1 | sing | 1.39Å | 1.30Å | Aromatic |
C3 | O13 | sing | 1.36Å | 1.36Å | |
C2 | N12 | doub | 1.32Å | 1.30Å | Aromatic |
C2 | C4 | sing | 1.39Å | 1.32Å | Aromatic |
N12 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
O13 | C4 | sing | 1.36Å | 1.33Å | |
C4 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
C10 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
C6 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C9 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C2 | H7 | sing | 1.08Å | 1.08Å | |
C1 | H8 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C7 | C5 | 117.5° | 119.3° |
C7 | C9 | N11 | 120.0° | 120.9° |
C9 | C7 | H3 | 121.3° | 120.3° |
C7 | C9 | H5 | 120.0° | 119.5° |
C7 | C5 | C3 | 122.7° | 118.4° |
C7 | C5 | H1 | 118.7° | 120.9° |
C5 | C7 | H3 | 121.3° | 120.4° |
C9 | N11 | C1 | 120.4° | 121.8° |
N11 | C9 | H5 | 120.0° | 119.6° |
C5 | C3 | C1 | 118.5° | 119.0° |
C5 | C3 | O13 | 120.2° | 120.5° |
C3 | C5 | H1 | 118.6° | 120.8° |
N11 | C1 | C3 | 120.9° | 120.7° |
N11 | C1 | H8 | 119.6° | 119.6° |
C1 | C3 | O13 | 121.3° | 120.5° |
C3 | C1 | H8 | 119.6° | 119.7° |
C3 | O13 | C4 | 121.0° | 118.0° |
N12 | C2 | C4 | 121.5° | 120.7° |
C2 | N12 | C10 | 119.7° | 121.8° |
N12 | C2 | H7 | 119.2° | 119.7° |
C2 | C4 | O13 | 119.4° | 120.5° |
C2 | C4 | C6 | 121.5° | 119.0° |
C4 | C2 | H7 | 119.3° | 119.7° |
N12 | C10 | C8 | 120.8° | 120.8° |
N12 | C10 | H6 | 119.6° | 119.6° |
O13 | C4 | C6 | 119.1° | 120.5° |
C4 | C6 | C8 | 118.2° | 118.4° |
C4 | C6 | H2 | 120.9° | 120.8° |
C10 | C8 | C6 | 118.3° | 119.2° |
C10 | C8 | H4 | 120.9° | 120.3° |
C8 | C10 | H6 | 119.6° | 119.6° |
C8 | C6 | H2 | 120.9° | 120.8° |
C6 | C8 | H4 | 120.8° | 120.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C7 | C5 | H3 | 180.0° | 179.9° |
C7 | C9 | N11 | H5 | 180.0° | 180.0° |
C9 | C7 | C5 | C3 | 1.4° | 0.0° |
C7 | C9 | N11 | C1 | 1.9° | 0.4° |
C9 | C7 | C5 | H1 | 178.6° | 179.7° |
C5 | C7 | C9 | N11 | 1.8° | 0.1° |
C7 | C5 | C3 | H1 | 180.0° | 179.7° |
C7 | C5 | C3 | C1 | 0.9° | 0.3° |
C7 | C5 | C3 | O13 | 178.7° | 179.7° |
C5 | C7 | C9 | H5 | 178.2° | 180.0° |
C9 | N11 | C1 | C3 | 1.4° | 0.7° |
N11 | C9 | C7 | H3 | 178.1° | 180.0° |
C9 | N11 | C1 | H8 | 178.6° | 180.0° |
C5 | C3 | C1 | N11 | 0.9° | 0.6° |
C5 | C3 | C1 | O13 | 177.8° | 180.0° |
C5 | C3 | O13 | C4 | 113.6° | 89.9° |
C3 | C5 | C7 | H3 | 178.6° | 180.0° |
C5 | C3 | C1 | H8 | 179.1° | 179.9° |
N11 | C1 | C3 | H8 | 180.0° | 179.3° |
N11 | C1 | C3 | O13 | 178.7° | 179.4° |
C1 | N11 | C9 | H5 | 178.2° | 179.6° |
C1 | C3 | O13 | C4 | 68.6° | 90.0° |
C1 | C3 | C5 | H1 | 179.1° | 180.0° |
C3 | O13 | C4 | C2 | 74.9° | 180.0° |
C3 | O13 | C4 | C6 | 104.8° | 0.2° |
O13 | C3 | C5 | H1 | 1.3° | 0.0° |
O13 | C3 | C1 | H8 | 1.3° | 0.1° |
N12 | C2 | C4 | H7 | 180.0° | 180.0° |
N12 | C2 | C4 | O13 | 179.8° | 179.7° |
N12 | C2 | C4 | C6 | 0.5° | 0.0° |
C2 | N12 | C10 | C8 | 0.1° | 0.1° |
C2 | N12 | C10 | H6 | 179.9° | 180.0° |
C4 | C2 | N12 | C10 | 0.3° | 0.0° |
C2 | C4 | O13 | C6 | 179.7° | 179.8° |
C2 | C4 | C6 | C8 | 0.5° | 0.0° |
C2 | C4 | C6 | H2 | 179.5° | 179.9° |
N12 | C10 | C8 | H6 | 180.0° | 179.9° |
N12 | C10 | C8 | C6 | 0.0° | 0.1° |
N12 | C10 | C8 | H4 | 180.0° | 180.0° |
C10 | N12 | C2 | H7 | 179.7° | 179.9° |
O13 | C4 | C6 | C8 | 179.9° | 179.8° |
O13 | C4 | C6 | H2 | 0.1° | 0.3° |
O13 | C4 | C2 | H7 | 0.2° | 0.2° |
C4 | C6 | C8 | C10 | 0.2° | 0.1° |
C4 | C6 | C8 | H2 | 180.0° | 179.9° |
C4 | C6 | C8 | H4 | 179.8° | 180.0° |
C6 | C4 | C2 | H7 | 179.5° | 180.0° |
C10 | C8 | C6 | H4 | 180.0° | 179.9° |
C10 | C8 | C6 | H2 | 179.8° | 179.9° |
C6 | C8 | C10 | H6 | 180.0° | 180.0° |
H1 | C5 | C7 | H3 | 1.4° | 0.4° |
H2 | C6 | C8 | H4 | 0.2° | 0.1° |
H3 | C7 | C9 | H5 | 1.8° | 0.1° |
H4 | C8 | C10 | H6 | 0.0° | 0.1° |