BPW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N6 | C9 | sing | 1.47Å | 1.46Å | |
C9 | C11 | sing | 1.53Å | 1.54Å | |
C11 | C10 | sing | 1.53Å | 1.54Å | |
C8 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C3 | sing | 1.51Å | 1.54Å | |
C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
CL2 | C1 | sing | 1.74Å | 1.73Å | |
C1 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
N6 | H11 | sing | 1.01Å | 1.00Å | |
N6 | H12 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N6 | C9 | C11 | 111.8° | 109.5° |
N6 | C9 | H9 | 108.9° | 109.5° |
N6 | C9 | H10 | 108.9° | 109.5° |
C9 | N6 | H11 | 109.5° | 111.0° |
C9 | N6 | H12 | 109.5° | 110.9° |
C9 | C11 | C10 | 111.6° | 109.5° |
C9 | C11 | H7 | 109.0° | 109.5° |
C9 | C11 | H8 | 108.9° | 109.5° |
C11 | C9 | H9 | 108.9° | 109.4° |
C11 | C9 | H10 | 108.9° | 109.5° |
C11 | C10 | C3 | 112.0° | 109.5° |
C11 | C10 | H5 | 108.9° | 109.5° |
C11 | C10 | H6 | 108.8° | 109.5° |
C10 | C11 | H7 | 108.9° | 109.4° |
C10 | C11 | H8 | 108.9° | 109.4° |
C5 | C8 | C3 | 119.9° | 120.0° |
C8 | C5 | C1 | 120.0° | 120.0° |
C8 | C5 | H2 | 120.0° | 120.0° |
C5 | C8 | H4 | 120.0° | 120.0° |
C8 | C3 | C10 | 120.0° | 120.0° |
C8 | C3 | C7 | 120.0° | 120.0° |
C3 | C8 | H4 | 120.1° | 120.0° |
C5 | C1 | CL2 | 119.5° | 120.0° |
C5 | C1 | C4 | 120.3° | 120.0° |
C1 | C5 | H2 | 120.0° | 120.0° |
C10 | C3 | C7 | 120.0° | 120.0° |
C3 | C10 | H5 | 108.8° | 109.5° |
C3 | C10 | H6 | 108.8° | 109.5° |
C3 | C7 | C4 | 120.2° | 120.0° |
C3 | C7 | H3 | 119.9° | 120.0° |
CL2 | C1 | C4 | 120.2° | 120.0° |
C1 | C4 | C7 | 119.7° | 120.0° |
C1 | C4 | H1 | 120.2° | 120.0° |
C7 | C4 | H1 | 120.2° | 120.0° |
C4 | C7 | H3 | 119.9° | 120.0° |
H5 | C10 | H6 | 109.5° | 109.4° |
H7 | C11 | H8 | 109.5° | 109.5° |
H9 | C9 | H10 | 109.5° | 109.5° |
H11 | N6 | H12 | 109.4° | 111.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N6 | C9 | C11 | H9 | 120.3° | 120.0° |
N6 | C9 | C11 | H10 | 120.3° | 120.0° |
N6 | C9 | C11 | C10 | 170.9° | 180.0° |
N6 | C9 | C11 | H7 | 68.8° | 60.0° |
N6 | C9 | C11 | H8 | 50.5° | 60.0° |
N6 | C9 | H9 | H10 | 119.0° | 120.1° |
C9 | N6 | H11 | H12 | 120.0° | 124.0° |
C9 | C11 | C10 | H7 | 120.3° | 120.0° |
C9 | C11 | C10 | H8 | 120.3° | 120.0° |
C9 | C11 | C10 | C3 | 120.6° | 180.0° |
C9 | C11 | C10 | H5 | 0.3° | 60.0° |
C9 | C11 | C10 | H6 | 119.0° | 59.9° |
C9 | C11 | H7 | H8 | 119.0° | 120.0° |
C11 | C9 | H9 | H10 | 118.9° | 120.0° |
C11 | C9 | N6 | H11 | 180.0° | 56.0° |
C11 | C9 | N6 | H12 | 60.0° | 180.0° |
C11 | C10 | C3 | C8 | 66.0° | 90.0° |
C11 | C10 | C3 | H5 | 120.4° | 120.0° |
C11 | C10 | C3 | H6 | 120.4° | 120.0° |
C11 | C10 | C3 | C7 | 114.0° | 89.7° |
C11 | C10 | H5 | H6 | 118.9° | 120.0° |
C10 | C11 | H7 | H8 | 119.0° | 119.9° |
C10 | C11 | C9 | H9 | 50.5° | 60.0° |
C10 | C11 | C9 | H10 | 68.8° | 60.0° |
C5 | C8 | C3 | H4 | 180.0° | 179.7° |
C8 | C5 | C1 | H2 | 180.0° | 180.0° |
C5 | C8 | C3 | C10 | 179.8° | 180.0° |
C5 | C8 | C3 | C7 | 0.2° | 0.3° |
C8 | C5 | C1 | CL2 | 179.7° | 179.9° |
C8 | C5 | C1 | C4 | 0.4° | 0.0° |
C3 | C8 | C5 | C1 | 0.4° | 0.3° |
C8 | C3 | C10 | C7 | 180.0° | 179.7° |
C8 | C3 | C7 | C4 | 0.1° | 0.0° |
C3 | C8 | C5 | H2 | 179.6° | 179.7° |
C8 | C3 | C7 | H3 | 180.0° | 180.0° |
C8 | C3 | C10 | H5 | 173.6° | 150.0° |
C8 | C3 | C10 | H6 | 54.3° | 30.1° |
C5 | C1 | CL2 | C4 | 179.3° | 179.9° |
C5 | C1 | C4 | C7 | 0.3° | 0.2° |
C5 | C1 | C4 | H1 | 179.7° | 180.0° |
C1 | C5 | C8 | H4 | 179.6° | 180.0° |
C10 | C3 | C7 | C4 | 180.0° | 179.7° |
C10 | C3 | C7 | H3 | 0.0° | 0.3° |
C10 | C3 | C8 | H4 | 0.1° | 0.4° |
C3 | C10 | H5 | H6 | 118.8° | 120.0° |
C3 | C10 | C11 | H7 | 119.0° | 60.0° |
C3 | C10 | C11 | H8 | 0.3° | 60.0° |
C3 | C7 | C4 | C1 | 0.1° | 0.2° |
C3 | C7 | C4 | H3 | 180.0° | 180.0° |
C3 | C7 | C4 | H1 | 179.9° | 180.0° |
C7 | C3 | C8 | H4 | 179.8° | 180.0° |
C7 | C3 | C10 | H5 | 6.4° | 30.3° |
C7 | C3 | C10 | H6 | 125.6° | 150.3° |
CL2 | C1 | C4 | C7 | 179.6° | 179.7° |
CL2 | C1 | C4 | H1 | 0.4° | 0.1° |
CL2 | C1 | C5 | H2 | 0.2° | 0.0° |
C1 | C4 | C7 | H1 | 180.0° | 179.8° |
C4 | C1 | C5 | H2 | 179.5° | 180.0° |
C1 | C4 | C7 | H3 | 179.9° | 179.8° |
H1 | C4 | C7 | H3 | 0.1° | 0.0° |
H2 | C5 | C8 | H4 | 0.4° | 0.0° |
H5 | C10 | C11 | H7 | 120.6° | 180.0° |
H5 | C10 | C11 | H8 | 120.0° | 60.1° |
H6 | C10 | C11 | H7 | 1.3° | 60.1° |
H6 | C10 | C11 | H8 | 120.7° | 180.0° |
H7 | C11 | C9 | H9 | 170.8° | 180.0° |
H7 | C11 | C9 | H10 | 51.5° | 60.0° |
H8 | C11 | C9 | H9 | 69.8° | 60.0° |
H8 | C11 | C9 | H10 | 170.9° | 180.0° |
H9 | C9 | N6 | H11 | 59.6° | 63.9° |
H9 | C9 | N6 | H12 | 60.3° | 60.1° |
H10 | C9 | N6 | H11 | 59.7° | 176.0° |
H10 | C9 | N6 | H12 | 179.7° | 60.0° |