96G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
O25 | C22 | sing | 1.36Å | 1.38Å | |
O25 | C26 | sing | 1.43Å | 1.45Å | |
C20 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C22 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
BR21 | C11 | sing | 1.89Å | 1.87Å | |
C17 | C9 | sing | 1.48Å | 1.47Å | |
C17 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
C24 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C9 | doub | 1.35Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.48Å | Aromatic |
C11 | S5 | sing | 1.76Å | 1.70Å | Aromatic |
C11 | C14 | doub | 1.33Å | 1.34Å | Aromatic |
C9 | S6 | sing | 1.76Å | 1.73Å | Aromatic |
S5 | C3 | sing | 1.71Å | 1.73Å | Aromatic |
C12 | C2 | doub | 1.33Å | 1.40Å | Aromatic |
C14 | N10 | sing | 1.32Å | 1.37Å | Aromatic |
O18 | C7 | doub | 1.22Å | 1.23Å | |
C3 | N10 | doub | 1.30Å | 1.30Å | Aromatic |
C3 | N8 | sing | 1.39Å | 1.37Å | |
S6 | C2 | sing | 1.76Å | 1.66Å | Aromatic |
C2 | S1 | sing | 1.76Å | 1.74Å | |
C7 | N8 | sing | 1.35Å | 1.39Å | |
C7 | N4 | sing | 1.35Å | 1.37Å | |
O16 | S1 | doub | 1.42Å | 1.43Å | |
S1 | N4 | sing | 1.66Å | 1.62Å | |
S1 | O15 | doub | 1.42Å | 1.42Å | |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C19 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.08Å | 1.08Å | |
C23 | H6 | sing | 1.08Å | 1.08Å | |
C24 | H7 | sing | 1.08Å | 1.08Å | |
C26 | H8 | sing | 1.09Å | 1.10Å | |
C26 | H9 | sing | 1.09Å | 1.10Å | |
C26 | H10 | sing | 1.09Å | 1.10Å | |
N4 | H11 | sing | 0.97Å | 1.00Å | |
N8 | H12 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C23 | C22 | 119.8° | 120.1° |
C23 | C20 | C17 | 120.5° | 119.9° |
C23 | C20 | H5 | 119.8° | 120.0° |
C20 | C23 | H6 | 120.1° | 120.0° |
C23 | C22 | O25 | 124.1° | 119.9° |
C23 | C22 | C24 | 120.1° | 120.2° |
C22 | C23 | H6 | 120.1° | 119.9° |
C22 | O25 | C26 | 117.8° | 117.0° |
O25 | C22 | C24 | 115.9° | 119.9° |
O25 | C26 | H8 | 109.5° | 109.5° |
O25 | C26 | H9 | 109.5° | 109.5° |
O25 | C26 | H10 | 109.5° | 109.5° |
C20 | C17 | C9 | 121.4° | 120.1° |
C20 | C17 | C19 | 118.6° | 119.9° |
C17 | C20 | H5 | 119.7° | 120.1° |
C22 | C24 | C19 | 119.8° | 120.1° |
C22 | C24 | H7 | 120.1° | 120.0° |
BR21 | C11 | S5 | 120.0° | 126.0° |
BR21 | C11 | C14 | 128.2° | 126.0° |
C9 | C17 | C19 | 120.0° | 120.1° |
C17 | C9 | C13 | 130.1° | 125.3° |
C17 | C9 | S6 | 120.0° | 125.3° |
C17 | C19 | C24 | 121.3° | 119.8° |
C17 | C19 | H4 | 119.4° | 120.1° |
C24 | C19 | H4 | 119.3° | 120.1° |
C19 | C24 | H7 | 120.1° | 119.9° |
C9 | C13 | C12 | 112.2° | 114.7° |
C13 | C9 | S6 | 110.0° | 109.4° |
C9 | C13 | H2 | 123.9° | 122.6° |
C13 | C12 | C2 | 111.0° | 115.1° |
C12 | C13 | H2 | 123.9° | 122.6° |
C13 | C12 | H3 | 124.5° | 122.4° |
S5 | C11 | C14 | 111.9° | 108.0° |
C11 | S5 | C3 | 87.8° | 90.4° |
C11 | C14 | N10 | 115.0° | 114.6° |
C11 | C14 | H1 | 122.5° | 122.7° |
C9 | S6 | C2 | 95.0° | 91.0° |
S5 | C3 | N10 | 115.6° | 110.1° |
S5 | C3 | N8 | 123.5° | 125.0° |
C12 | C2 | S6 | 111.8° | 109.7° |
C12 | C2 | S1 | 129.5° | 125.2° |
C2 | C12 | H3 | 124.5° | 122.5° |
C14 | N10 | C3 | 109.7° | 116.9° |
N10 | C14 | H1 | 122.5° | 122.7° |
O18 | C7 | N8 | 124.4° | 120.0° |
O18 | C7 | N4 | 119.3° | 120.0° |
N10 | C3 | N8 | 120.8° | 124.9° |
C3 | N8 | C7 | 124.8° | 120.0° |
C3 | N8 | H12 | 117.6° | 120.0° |
S6 | C2 | S1 | 118.6° | 125.1° |
C2 | S1 | O16 | 106.7° | 106.4° |
C2 | S1 | N4 | 115.3° | 107.2° |
C2 | S1 | O15 | 107.1° | 106.4° |
N8 | C7 | N4 | 116.3° | 120.0° |
C7 | N8 | H12 | 117.6° | 120.0° |
C7 | N4 | S1 | 121.9° | 120.0° |
C7 | N4 | H11 | 119.1° | 120.0° |
O16 | S1 | N4 | 103.9° | 106.4° |
O16 | S1 | O15 | 119.6° | 123.2° |
N4 | S1 | O15 | 104.7° | 106.4° |
S1 | N4 | H11 | 119.0° | 120.0° |
H8 | C26 | H9 | 109.5° | 109.5° |
H8 | C26 | H10 | 109.5° | 109.4° |
H9 | C26 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C23 | C22 | H6 | 180.0° | 179.9° |
C20 | C23 | C22 | O25 | 179.8° | 180.0° |
C23 | C20 | C17 | H5 | 180.0° | 180.0° |
C20 | C23 | C22 | C24 | 0.1° | 0.2° |
C23 | C20 | C17 | C9 | 179.3° | 180.0° |
C23 | C20 | C17 | C19 | 0.6° | 0.3° |
C23 | C22 | O25 | C24 | 179.9° | 179.8° |
C23 | C22 | O25 | C26 | 159.5° | 0.3° |
C22 | C23 | C20 | C17 | 0.3° | 0.1° |
C23 | C22 | C24 | C19 | 0.3° | 0.2° |
C22 | C23 | C20 | H5 | 179.7° | 179.9° |
C23 | C22 | C24 | H7 | 179.7° | 180.0° |
O25 | C22 | C24 | C19 | 179.6° | 180.0° |
O25 | C22 | C23 | H6 | 0.2° | 0.0° |
O25 | C22 | C24 | H7 | 0.4° | 0.3° |
C22 | O25 | C26 | H8 | 180.0° | 180.0° |
C22 | O25 | C26 | H9 | 60.0° | 60.0° |
C22 | O25 | C26 | H10 | 60.0° | 60.0° |
C26 | O25 | C22 | C24 | 20.4° | 180.0° |
O25 | C26 | H8 | H9 | 120.0° | 120.0° |
O25 | C26 | H8 | H10 | 120.0° | 120.0° |
O25 | C26 | H9 | H10 | 120.0° | 120.1° |
C20 | C17 | C9 | C19 | 178.7° | 179.7° |
C20 | C17 | C19 | C24 | 0.8° | 0.3° |
C20 | C17 | C9 | C13 | 1.3° | 0.6° |
C20 | C17 | C9 | S6 | 179.8° | 179.7° |
C20 | C17 | C19 | H4 | 179.2° | 179.7° |
C17 | C20 | C23 | H6 | 179.7° | 180.0° |
C22 | C24 | C19 | C17 | 0.7° | 0.0° |
C22 | C24 | C19 | H7 | 180.0° | 179.7° |
C22 | C24 | C19 | H4 | 179.4° | 180.0° |
C24 | C22 | C23 | H6 | 179.9° | 179.7° |
BR21 | C11 | S5 | C14 | 178.9° | 179.7° |
BR21 | C11 | S5 | C3 | 179.6° | 180.0° |
BR21 | C11 | C14 | N10 | 179.6° | 179.8° |
BR21 | C11 | C14 | H1 | 0.4° | 0.3° |
C9 | C17 | C19 | C24 | 179.5° | 180.0° |
C17 | C9 | C13 | S6 | 178.6° | 179.7° |
C17 | C9 | C13 | C12 | 179.0° | 179.7° |
C17 | C9 | S6 | C2 | 178.2° | 179.7° |
C17 | C9 | C13 | H2 | 1.0° | 0.2° |
C9 | C17 | C19 | H4 | 0.5° | 0.0° |
C9 | C17 | C20 | H5 | 0.7° | 0.0° |
C17 | C19 | C24 | H4 | 180.0° | 180.0° |
C19 | C17 | C9 | C13 | 177.4° | 179.7° |
C19 | C17 | C9 | S6 | 1.1° | 0.1° |
C19 | C17 | C20 | H5 | 179.4° | 179.7° |
C17 | C19 | C24 | H7 | 179.3° | 179.7° |
C9 | C13 | C12 | H2 | 180.0° | 179.9° |
C9 | C13 | C12 | C2 | 1.5° | 0.0° |
C13 | C9 | S6 | C2 | 0.6° | 0.0° |
C9 | C13 | C12 | H3 | 178.5° | 180.0° |
C12 | C13 | C9 | S6 | 0.4° | 0.0° |
C13 | C12 | C2 | H3 | 180.0° | 180.0° |
C13 | C12 | C2 | S6 | 1.9° | 0.0° |
C13 | C12 | C2 | S1 | 178.8° | 180.0° |
S5 | C11 | C14 | N10 | 0.8° | 0.5° |
C11 | S5 | C3 | N10 | 2.1° | 0.1° |
C11 | S5 | C3 | N8 | 177.4° | 179.8° |
S5 | C11 | C14 | H1 | 179.2° | 180.0° |
C14 | C11 | S5 | C3 | 1.6° | 0.3° |
C11 | C14 | N10 | H1 | 180.0° | 179.5° |
C11 | C14 | N10 | C3 | 0.8° | 0.5° |
C9 | S6 | C2 | C12 | 1.4° | 0.0° |
C9 | S6 | C2 | S1 | 178.8° | 180.0° |
S6 | C9 | C13 | H2 | 179.6° | 179.9° |
S5 | C3 | N10 | C14 | 2.0° | 0.2° |
S5 | C3 | N10 | N8 | 175.4° | 179.8° |
S5 | C3 | N8 | C7 | 17.5° | 0.3° |
S5 | C3 | N8 | H12 | 162.5° | 179.7° |
C12 | C2 | S6 | S1 | 177.3° | 180.0° |
C12 | C2 | S1 | O16 | 16.8° | 23.5° |
C12 | C2 | S1 | N4 | 98.0° | 90.0° |
C12 | C2 | S1 | O15 | 146.0° | 156.4° |
C2 | C12 | C13 | H2 | 178.5° | 179.9° |
C14 | N10 | C3 | N8 | 177.4° | 180.0° |
O18 | C7 | N8 | C3 | 2.9° | 0.3° |
O18 | C7 | N8 | N4 | 179.1° | 179.7° |
O18 | C7 | N4 | S1 | 2.3° | 0.4° |
O18 | C7 | N4 | H11 | 177.7° | 179.7° |
O18 | C7 | N8 | H12 | 177.1° | 179.7° |
N10 | C3 | N8 | C7 | 167.5° | 180.0° |
C3 | N10 | C14 | H1 | 179.2° | 180.0° |
N10 | C3 | N8 | H12 | 12.5° | 0.0° |
C3 | N8 | C7 | H12 | 180.0° | 180.0° |
C3 | N8 | C7 | N4 | 178.0° | 180.0° |
S6 | C2 | S1 | O16 | 160.0° | 156.5° |
S6 | C2 | S1 | N4 | 85.2° | 90.0° |
S6 | C2 | S1 | O15 | 30.8° | 23.5° |
S6 | C2 | C12 | H3 | 178.1° | 180.0° |
C2 | S1 | N4 | C7 | 53.7° | 65.1° |
C2 | S1 | O16 | N4 | 122.3° | 114.0° |
C2 | S1 | O16 | O15 | 121.6° | 123.0° |
C2 | S1 | N4 | O15 | 117.4° | 113.6° |
S1 | C2 | C12 | H3 | 1.2° | 0.0° |
C2 | S1 | N4 | H11 | 126.3° | 115.0° |
N8 | C7 | N4 | S1 | 178.5° | 180.0° |
N8 | C7 | N4 | H11 | 1.5° | 0.1° |
C7 | N4 | S1 | O16 | 62.7° | 178.6° |
C7 | N4 | S1 | H11 | 180.0° | 179.9° |
C7 | N4 | S1 | O15 | 171.1° | 48.5° |
N4 | C7 | N8 | H12 | 2.0° | 0.0° |
O16 | S1 | N4 | O15 | 126.2° | 132.9° |
O16 | S1 | N4 | H11 | 117.3° | 1.5° |
O15 | S1 | N4 | H11 | 8.9° | 131.4° |
H2 | C13 | C12 | H3 | 1.5° | 0.1° |
H4 | C19 | C24 | H7 | 0.7° | 0.3° |
H5 | C20 | C23 | H6 | 0.3° | 0.0° |
H8 | C26 | H9 | H10 | 120.0° | 120.0° |