F90
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C1 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
C2 | S3 | sing | 1.81Å | 1.84Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C4 | S3 | sing | 1.76Å | 1.76Å | |
N5 | C4 | doub | 1.30Å | 1.29Å | |
C4 | N6 | sing | 1.38Å | 1.35Å | |
N5 | HN5 | sing | 0.97Å | 1.00Å | |
N6 | HN6 | sing | 0.97Å | 1.00Å | |
N6 | HN6A | sing | 0.97Å | 1.00Å | |
C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | CL10 | sing | 1.74Å | 1.72Å | |
C9 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | C1 | C2 | 128.1° | 120.0° |
C7 | C1 | C12 | 117.6° | 120.1° |
C1 | C7 | C8 | 119.4° | 120.0° |
C1 | C7 | H7 | 120.3° | 120.0° |
C2 | C1 | C12 | 114.0° | 120.0° |
C1 | C2 | S3 | 104.3° | 109.5° |
C1 | C2 | H2 | 111.2° | 109.5° |
C1 | C2 | H2A | 111.3° | 109.5° |
C1 | C12 | C11 | 122.7° | 120.0° |
C1 | C12 | H12 | 118.7° | 120.0° |
S3 | C2 | H2 | 111.2° | 109.4° |
S3 | C2 | H2A | 111.2° | 109.5° |
C2 | S3 | C4 | 100.1° | 100.0° |
H2 | C2 | H2A | 107.6° | 109.5° |
S3 | C4 | N5 | 124.4° | 120.0° |
S3 | C4 | N6 | 109.9° | 120.0° |
N5 | C4 | N6 | 125.1° | 120.0° |
C4 | N5 | HN5 | 112.0° | 119.9° |
C4 | N6 | HN6 | 120.0° | 120.0° |
C4 | N6 | HN6A | 120.0° | 120.0° |
HN6 | N6 | HN6A | 120.0° | 120.0° |
C8 | C7 | H7 | 120.3° | 120.0° |
C7 | C8 | C9 | 121.8° | 120.0° |
C7 | C8 | H8 | 119.1° | 120.0° |
C9 | C8 | H8 | 119.1° | 120.0° |
C8 | C9 | CL10 | 119.6° | 120.0° |
C8 | C9 | C11 | 120.6° | 119.9° |
CL10 | C9 | C11 | 119.8° | 120.0° |
C9 | C11 | C12 | 117.8° | 120.0° |
C9 | C11 | H11 | 121.1° | 120.0° |
C12 | C11 | H11 | 121.1° | 120.0° |
C11 | C12 | H12 | 118.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C7 | C1 | C2 | C12 | 172.8° | 179.7° |
C7 | C1 | C2 | S3 | 90.2° | 89.7° |
C7 | C1 | C2 | H2 | 29.8° | 30.3° |
C7 | C1 | C2 | H2A | 149.8° | 150.3° |
C1 | C7 | C8 | H7 | 180.0° | 179.9° |
C1 | C7 | C8 | C9 | 0.2° | 0.0° |
C1 | C7 | C8 | H8 | 179.8° | 180.0° |
C7 | C1 | C12 | C11 | 3.7° | 0.1° |
C7 | C1 | C12 | H12 | 176.3° | 179.7° |
C1 | C2 | S3 | H2 | 120.0° | 120.0° |
C1 | C2 | S3 | H2A | 120.0° | 120.0° |
C1 | C2 | H2 | H2A | 122.1° | 120.1° |
C1 | C2 | S3 | C4 | 173.4° | 180.0° |
C2 | C1 | C7 | C8 | 175.6° | 179.7° |
C2 | C1 | C7 | H7 | 4.4° | 0.3° |
C2 | C1 | C12 | C11 | 177.3° | 179.7° |
C2 | C1 | C12 | H12 | 2.7° | 0.0° |
C12 | C1 | C2 | S3 | 82.6° | 90.0° |
C12 | C1 | C2 | H2 | 157.4° | 150.1° |
C12 | C1 | C2 | H2A | 37.4° | 30.0° |
C12 | C1 | C7 | C8 | 3.0° | 0.1° |
C12 | C1 | C7 | H7 | 177.0° | 180.0° |
C1 | C12 | C11 | C9 | 1.3° | 0.0° |
C1 | C12 | C11 | H12 | 180.0° | 179.8° |
C1 | C12 | C11 | H11 | 178.7° | 179.9° |
S3 | C2 | H2 | H2A | 122.1° | 120.0° |
C2 | S3 | C4 | N5 | 3.1° | 0.0° |
C2 | S3 | C4 | N6 | 174.4° | 180.0° |
H2 | C2 | S3 | C4 | 66.6° | 60.0° |
H2A | C2 | S3 | C4 | 53.4° | 60.0° |
S3 | C4 | N5 | N6 | 170.0° | 180.0° |
S3 | C4 | N5 | HN5 | 170.0° | 180.0° |
S3 | C4 | N6 | HN6 | 171.2° | 0.0° |
S3 | C4 | N6 | HN6A | 8.7° | 180.0° |
N5 | C4 | N6 | HN6 | 0.0° | 180.0° |
N5 | C4 | N6 | HN6A | 180.0° | 0.0° |
N6 | C4 | N5 | HN5 | 0.0° | 0.0° |
C4 | N6 | HN6 | HN6A | 180.0° | 180.0° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | CL10 | 178.8° | 180.0° |
C7 | C8 | C9 | C11 | 2.3° | 0.0° |
H7 | C7 | C8 | C9 | 179.8° | 180.0° |
H7 | C7 | C8 | H8 | 0.2° | 0.0° |
C8 | C9 | CL10 | C11 | 178.9° | 180.0° |
C8 | C9 | C11 | C12 | 1.7° | 0.0° |
C8 | C9 | C11 | H11 | 178.3° | 180.0° |
H8 | C8 | C9 | CL10 | 1.2° | 0.0° |
H8 | C8 | C9 | C11 | 177.7° | 180.0° |
CL10 | C9 | C11 | C12 | 179.4° | 180.0° |
CL10 | C9 | C11 | H11 | 0.6° | 0.0° |
C9 | C11 | C12 | H11 | 180.0° | 180.0° |
C9 | C11 | C12 | H12 | 178.7° | 179.7° |
H11 | C11 | C12 | H12 | 1.3° | 0.3° |