95P
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O15 | S1 | doub | 1.42Å | 1.41Å | |
N6 | S1 | sing | 1.66Å | 1.63Å | |
N6 | C9 | sing | 1.35Å | 1.38Å | |
N11 | C9 | sing | 1.35Å | 1.39Å | |
N11 | C5 | sing | 1.39Å | 1.38Å | |
S1 | O16 | doub | 1.42Å | 1.43Å | |
S1 | C2 | sing | 1.76Å | 1.43Å | |
N12 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
N12 | C14 | sing | 1.32Å | 1.37Å | Aromatic |
C9 | O17 | doub | 1.22Å | 1.23Å | |
S3 | C2 | sing | 1.76Å | 1.70Å | Aromatic |
S3 | C7 | sing | 1.76Å | 1.72Å | Aromatic |
C5 | S8 | sing | 1.71Å | 1.72Å | Aromatic |
C14 | C13 | doub | 1.34Å | 1.34Å | Aromatic |
C2 | C4 | doub | 1.33Å | 1.39Å | Aromatic |
C7 | CL18 | sing | 1.74Å | 1.72Å | |
C7 | C10 | doub | 1.33Å | 1.38Å | Aromatic |
C13 | S8 | sing | 1.76Å | 1.71Å | Aromatic |
C13 | BR2 | sing | 1.89Å | 1.87Å | |
C4 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
C10 | BR1 | sing | 1.89Å | 1.88Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C14 | H2 | sing | 1.08Å | 1.08Å | |
N11 | H3 | sing | 0.97Å | 1.00Å | |
N6 | H4 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O15 | S1 | N6 | 102.6° | 106.4° |
O15 | S1 | O16 | 118.5° | 123.1° |
O15 | S1 | C2 | 105.9° | 106.4° |
S1 | N6 | C9 | 122.5° | 120.0° |
N6 | S1 | O16 | 109.5° | 106.4° |
N6 | S1 | C2 | 113.7° | 107.2° |
S1 | N6 | H4 | 118.7° | 120.0° |
N6 | C9 | N11 | 116.5° | 120.0° |
N6 | C9 | O17 | 120.6° | 120.0° |
C9 | N6 | H4 | 118.8° | 120.0° |
C9 | N11 | C5 | 123.9° | 120.0° |
N11 | C9 | O17 | 122.9° | 120.0° |
C9 | N11 | H3 | 118.0° | 120.0° |
N11 | C5 | N12 | 121.0° | 125.0° |
N11 | C5 | S8 | 123.2° | 124.9° |
C5 | N11 | H3 | 118.0° | 120.1° |
O16 | S1 | C2 | 106.8° | 106.4° |
S1 | C2 | S3 | 119.4° | 125.2° |
S1 | C2 | C4 | 127.9° | 125.2° |
C5 | N12 | C14 | 109.7° | 116.9° |
N12 | C5 | S8 | 115.6° | 110.1° |
N12 | C14 | C13 | 114.9° | 114.5° |
N12 | C14 | H2 | 122.6° | 122.7° |
C2 | S3 | C7 | 92.0° | 91.0° |
S3 | C2 | C4 | 112.7° | 109.7° |
S3 | C7 | CL18 | 120.0° | 125.2° |
S3 | C7 | C10 | 111.2° | 109.6° |
C5 | S8 | C13 | 87.9° | 90.4° |
C14 | C13 | S8 | 111.8° | 108.1° |
C14 | C13 | BR2 | 128.2° | 125.9° |
C13 | C14 | H2 | 122.6° | 122.7° |
C2 | C4 | C10 | 111.2° | 114.9° |
C2 | C4 | H1 | 124.4° | 122.6° |
CL18 | C7 | C10 | 128.8° | 125.3° |
C7 | C10 | C4 | 113.0° | 114.9° |
C7 | C10 | BR1 | 123.8° | 122.5° |
S8 | C13 | BR2 | 119.9° | 126.0° |
C4 | C10 | BR1 | 123.2° | 122.6° |
C10 | C4 | H1 | 124.4° | 122.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O15 | S1 | N6 | O16 | 126.8° | 132.9° |
O15 | S1 | N6 | C2 | 113.9° | 113.5° |
O15 | S1 | N6 | C9 | 174.2° | 48.6° |
O15 | S1 | O16 | C2 | 119.4° | 122.9° |
O15 | S1 | C2 | S3 | 29.5° | 23.9° |
O15 | S1 | C2 | C4 | 147.9° | 156.4° |
O15 | S1 | N6 | H4 | 5.8° | 131.5° |
S1 | N6 | C9 | H4 | 180.0° | 179.9° |
S1 | N6 | C9 | N11 | 179.0° | 180.0° |
N6 | S1 | O16 | C2 | 123.5° | 114.1° |
S1 | N6 | C9 | O17 | 1.8° | 0.0° |
N6 | S1 | C2 | S3 | 82.4° | 89.6° |
N6 | S1 | C2 | C4 | 100.2° | 90.0° |
N6 | C9 | N11 | O17 | 179.1° | 180.0° |
N6 | C9 | N11 | C5 | 178.7° | 180.0° |
C9 | N6 | S1 | O16 | 47.5° | 178.5° |
C9 | N6 | S1 | C2 | 71.9° | 65.0° |
N6 | C9 | N11 | H3 | 1.3° | 0.0° |
C9 | N11 | C5 | H3 | 180.0° | 179.9° |
C9 | N11 | C5 | N12 | 179.3° | 0.3° |
C9 | N11 | C5 | S8 | 3.0° | 180.0° |
N11 | C9 | N6 | H4 | 1.0° | 0.1° |
N11 | C5 | N12 | S8 | 176.6° | 179.8° |
N11 | C5 | N12 | C14 | 177.9° | 179.8° |
C5 | N11 | C9 | O17 | 2.2° | 0.1° |
N11 | C5 | S8 | C13 | 178.0° | 180.0° |
O16 | S1 | C2 | S3 | 156.7° | 156.8° |
O16 | S1 | C2 | C4 | 20.7° | 23.5° |
O16 | S1 | N6 | H4 | 132.5° | 1.4° |
S1 | C2 | S3 | C4 | 177.8° | 179.7° |
S1 | C2 | S3 | C7 | 178.6° | 180.0° |
S1 | C2 | C4 | C10 | 178.5° | 179.9° |
S1 | C2 | C4 | H1 | 1.5° | 0.3° |
C2 | S1 | N6 | H4 | 108.1° | 114.9° |
C5 | N12 | C14 | C13 | 0.3° | 0.4° |
N12 | C5 | S8 | C13 | 1.5° | 0.2° |
C5 | N12 | C14 | H2 | 179.7° | 179.8° |
N12 | C5 | N11 | H3 | 0.7° | 179.7° |
C14 | N12 | C5 | S8 | 1.3° | 0.0° |
N12 | C14 | C13 | H2 | 180.0° | 179.4° |
N12 | C14 | C13 | S8 | 0.8° | 0.5° |
N12 | C14 | C13 | BR2 | 179.6° | 179.4° |
O17 | C9 | N11 | H3 | 177.8° | 180.0° |
O17 | C9 | N6 | H4 | 178.2° | 179.9° |
C2 | S3 | C7 | CL18 | 179.3° | 179.9° |
C2 | S3 | C7 | C10 | 0.5° | 0.3° |
S3 | C2 | C4 | C10 | 1.0° | 0.2° |
S3 | C2 | C4 | H1 | 179.0° | 180.0° |
C7 | S3 | C2 | C4 | 0.9° | 0.3° |
S3 | C7 | CL18 | C10 | 179.8° | 179.7° |
S3 | C7 | C10 | C4 | 0.1° | 0.3° |
S3 | C7 | C10 | BR1 | 179.8° | 179.8° |
C5 | S8 | C13 | C14 | 1.3° | 0.4° |
C5 | S8 | C13 | BR2 | 179.1° | 179.5° |
S8 | C5 | N11 | H3 | 177.0° | 0.1° |
C14 | C13 | S8 | BR2 | 179.6° | 180.0° |
C2 | C4 | C10 | C7 | 0.6° | 0.0° |
C2 | C4 | C10 | H1 | 180.0° | 179.8° |
C2 | C4 | C10 | BR1 | 179.5° | 180.0° |
CL18 | C7 | C10 | C4 | 179.8° | 180.0° |
CL18 | C7 | C10 | BR1 | 0.3° | 0.1° |
C7 | C10 | C4 | BR1 | 179.9° | 179.9° |
C7 | C10 | C4 | H1 | 179.4° | 179.7° |
S8 | C13 | C14 | H2 | 179.2° | 180.0° |
BR2 | C13 | C14 | H2 | 0.4° | 0.0° |
BR1 | C10 | C4 | H1 | 0.4° | 0.2° |