95S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O15 | S1 | doub | 1.42Å | 1.43Å | |
N4 | S1 | sing | 1.66Å | 1.65Å | |
N4 | C7 | sing | 1.35Å | 1.39Å | |
N9 | C7 | sing | 1.35Å | 1.40Å | |
N9 | C3 | sing | 1.39Å | 1.40Å | |
S1 | O16 | doub | 1.42Å | 1.43Å | |
S1 | C2 | sing | 1.76Å | 1.66Å | |
N11 | C3 | doub | 1.30Å | 1.31Å | Aromatic |
N11 | C14 | sing | 1.32Å | 1.38Å | Aromatic |
C7 | O17 | doub | 1.22Å | 1.23Å | |
C3 | S5 | sing | 1.71Å | 1.73Å | Aromatic |
S6 | C2 | sing | 1.76Å | 1.71Å | Aromatic |
S6 | C10 | sing | 1.76Å | 1.74Å | Aromatic |
C14 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
C23 | O21 | sing | 1.43Å | 1.42Å | |
C2 | C8 | doub | 1.33Å | 1.40Å | Aromatic |
C22 | O21 | sing | 1.43Å | 1.41Å | |
C22 | C18 | sing | 1.53Å | 1.49Å | |
C13 | S5 | sing | 1.76Å | 1.72Å | Aromatic |
C13 | BR19 | sing | 1.89Å | 1.88Å | |
C10 | C18 | sing | 1.51Å | 1.50Å | |
C10 | C12 | doub | 1.33Å | 1.40Å | Aromatic |
C8 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
C12 | C20 | sing | 1.51Å | 1.49Å | |
C8 | H1 | sing | 1.08Å | 1.08Å | |
C14 | H2 | sing | 1.08Å | 1.08Å | |
C18 | H3 | sing | 1.09Å | 1.10Å | |
C18 | H4 | sing | 1.09Å | 1.10Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C23 | H10 | sing | 1.09Å | 1.10Å | |
C23 | H11 | sing | 1.09Å | 1.10Å | |
C23 | H12 | sing | 1.09Å | 1.10Å | |
N4 | H13 | sing | 0.97Å | 1.00Å | |
N9 | H14 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O15 | S1 | N4 | 106.1° | 106.4° |
O15 | S1 | O16 | 119.4° | 123.1° |
O15 | S1 | C2 | 105.9° | 106.4° |
S1 | N4 | C7 | 122.8° | 120.0° |
N4 | S1 | O16 | 105.1° | 106.4° |
N4 | S1 | C2 | 112.2° | 107.3° |
S1 | N4 | H13 | 118.6° | 120.0° |
N4 | C7 | N9 | 116.7° | 120.0° |
N4 | C7 | O17 | 121.1° | 120.0° |
C7 | N4 | H13 | 118.6° | 120.0° |
C7 | N9 | C3 | 123.7° | 120.0° |
N9 | C7 | O17 | 122.2° | 120.0° |
C7 | N9 | H14 | 118.2° | 120.0° |
N9 | C3 | N11 | 121.0° | 125.0° |
N9 | C3 | S5 | 123.3° | 124.9° |
C3 | N9 | H14 | 118.2° | 120.0° |
O16 | S1 | C2 | 108.2° | 106.4° |
S1 | C2 | S6 | 121.0° | 125.2° |
S1 | C2 | C8 | 126.2° | 125.2° |
C3 | N11 | C14 | 109.8° | 117.0° |
N11 | C3 | S5 | 115.7° | 110.1° |
N11 | C14 | C13 | 115.1° | 114.5° |
N11 | C14 | H2 | 122.4° | 122.7° |
C3 | S5 | C13 | 87.6° | 90.4° |
C2 | S6 | C10 | 91.5° | 90.9° |
S6 | C2 | C8 | 112.8° | 109.6° |
S6 | C10 | C18 | 122.2° | 125.2° |
S6 | C10 | C12 | 111.8° | 109.6° |
C14 | C13 | S5 | 111.8° | 108.0° |
C14 | C13 | BR19 | 128.0° | 126.0° |
C13 | C14 | H2 | 122.4° | 122.7° |
C23 | O21 | C22 | 111.8° | 114.0° |
O21 | C23 | H10 | 109.5° | 109.4° |
O21 | C23 | H11 | 109.4° | 109.4° |
O21 | C23 | H12 | 109.5° | 109.5° |
C2 | C8 | C12 | 112.0° | 114.9° |
C2 | C8 | H1 | 124.0° | 122.5° |
O21 | C22 | C18 | 108.2° | 109.4° |
O21 | C22 | H8 | 109.8° | 109.4° |
O21 | C22 | H9 | 109.8° | 109.5° |
C22 | C18 | C10 | 113.2° | 109.5° |
C22 | C18 | H3 | 108.5° | 109.5° |
C22 | C18 | H4 | 108.5° | 109.5° |
C18 | C22 | H8 | 109.8° | 109.5° |
C18 | C22 | H9 | 109.8° | 109.5° |
S5 | C13 | BR19 | 120.2° | 126.0° |
C18 | C10 | C12 | 125.9° | 125.2° |
C10 | C18 | H3 | 108.5° | 109.5° |
C10 | C18 | H4 | 108.5° | 109.4° |
C10 | C12 | C8 | 112.0° | 115.0° |
C10 | C12 | C20 | 123.3° | 122.5° |
C8 | C12 | C20 | 124.7° | 122.5° |
C12 | C8 | H1 | 124.0° | 122.6° |
C12 | C20 | H5 | 109.5° | 109.4° |
C12 | C20 | H6 | 109.4° | 109.4° |
C12 | C20 | H7 | 109.5° | 109.5° |
H3 | C18 | H4 | 109.4° | 109.4° |
H5 | C20 | H6 | 109.4° | 109.5° |
H5 | C20 | H7 | 109.4° | 109.5° |
H6 | C20 | H7 | 109.5° | 109.5° |
H8 | C22 | H9 | 109.5° | 109.6° |
H10 | C23 | H11 | 109.5° | 109.5° |
H10 | C23 | H12 | 109.5° | 109.5° |
H11 | C23 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O15 | S1 | N4 | O16 | 127.4° | 132.9° |
O15 | S1 | N4 | C2 | 115.2° | 113.5° |
O15 | S1 | N4 | C7 | 167.1° | 48.6° |
O15 | S1 | O16 | C2 | 121.1° | 122.9° |
O15 | S1 | C2 | S6 | 33.9° | 23.5° |
O15 | S1 | C2 | C8 | 145.6° | 156.5° |
O15 | S1 | N4 | H13 | 12.9° | 131.5° |
S1 | N4 | C7 | H13 | 180.0° | 179.9° |
S1 | N4 | C7 | N9 | 178.3° | 179.7° |
N4 | S1 | O16 | C2 | 120.1° | 114.2° |
S1 | N4 | C7 | O17 | 2.6° | 0.1° |
N4 | S1 | C2 | S6 | 81.4° | 90.0° |
N4 | S1 | C2 | C8 | 99.1° | 90.0° |
N4 | C7 | N9 | O17 | 179.1° | 179.8° |
N4 | C7 | N9 | C3 | 179.9° | 179.7° |
C7 | N4 | S1 | O16 | 39.7° | 178.5° |
C7 | N4 | S1 | C2 | 77.7° | 65.0° |
N4 | C7 | N9 | H14 | 0.1° | 0.2° |
C7 | N9 | C3 | H14 | 180.0° | 180.0° |
C7 | N9 | C3 | N11 | 162.6° | 0.3° |
C7 | N9 | C3 | S5 | 16.4° | 180.0° |
N9 | C7 | N4 | H13 | 1.7° | 0.2° |
N9 | C3 | N11 | S5 | 179.0° | 179.7° |
N9 | C3 | N11 | C14 | 179.0° | 179.8° |
C3 | N9 | C7 | O17 | 0.8° | 0.0° |
N9 | C3 | S5 | C13 | 179.1° | 179.8° |
O16 | S1 | C2 | S6 | 163.0° | 156.4° |
O16 | S1 | C2 | C8 | 16.4° | 23.6° |
O16 | S1 | N4 | H13 | 140.3° | 1.4° |
S1 | C2 | S6 | C8 | 179.5° | 180.0° |
S1 | C2 | S6 | C10 | 179.6° | 179.8° |
S1 | C2 | C8 | C12 | 179.6° | 180.0° |
S1 | C2 | C8 | H1 | 0.4° | 0.3° |
C2 | S1 | N4 | H13 | 102.3° | 115.0° |
C3 | N11 | C14 | C13 | 0.3° | 0.0° |
N11 | C3 | S5 | C13 | 0.1° | 0.0° |
C3 | N11 | C14 | H2 | 179.8° | 180.0° |
N11 | C3 | N9 | H14 | 17.4° | 179.7° |
C14 | N11 | C3 | S5 | 0.1° | 0.0° |
N11 | C14 | C13 | H2 | 180.0° | 180.0° |
N11 | C14 | C13 | S5 | 0.3° | 0.0° |
N11 | C14 | C13 | BR19 | 179.4° | 180.0° |
O17 | C7 | N4 | H13 | 177.4° | 180.0° |
O17 | C7 | N9 | H14 | 179.2° | 180.0° |
C3 | S5 | C13 | C14 | 0.2° | 0.0° |
C3 | S5 | C13 | BR19 | 179.5° | 180.0° |
S5 | C3 | N9 | H14 | 163.6° | 0.0° |
C2 | S6 | C10 | C18 | 179.9° | 180.0° |
C2 | S6 | C10 | C12 | 0.7° | 0.3° |
S6 | C2 | C8 | C12 | 0.9° | 0.0° |
S6 | C2 | C8 | H1 | 179.1° | 179.7° |
C10 | S6 | C2 | C8 | 0.9° | 0.2° |
S6 | C10 | C18 | C22 | 44.5° | 90.4° |
S6 | C10 | C18 | C12 | 179.3° | 179.6° |
S6 | C10 | C12 | C8 | 0.3° | 0.4° |
S6 | C10 | C12 | C20 | 179.0° | 179.6° |
S6 | C10 | C18 | H3 | 165.0° | 29.6° |
S6 | C10 | C18 | H4 | 76.1° | 149.5° |
C14 | C13 | S5 | BR19 | 179.8° | 180.0° |
C23 | O21 | C22 | C18 | 156.9° | 180.0° |
C23 | O21 | C22 | H8 | 83.4° | 60.1° |
C23 | O21 | C22 | H9 | 37.1° | 60.0° |
O21 | C23 | H10 | H11 | 120.0° | 119.9° |
O21 | C23 | H10 | H12 | 120.0° | 120.0° |
O21 | C23 | H11 | H12 | 120.0° | 120.0° |
C2 | C8 | C12 | C10 | 0.3° | 0.3° |
C2 | C8 | C12 | H1 | 180.0° | 179.7° |
C2 | C8 | C12 | C20 | 179.6° | 179.7° |
O21 | C22 | C18 | H8 | 119.8° | 119.9° |
O21 | C22 | C18 | H9 | 119.8° | 120.0° |
O21 | C22 | C18 | C10 | 74.1° | 180.0° |
O21 | C22 | C18 | H3 | 46.4° | 60.0° |
O21 | C22 | C18 | H4 | 165.3° | 60.0° |
O21 | C22 | H8 | H9 | 120.6° | 120.0° |
C22 | O21 | C23 | H10 | 180.0° | 180.0° |
C22 | O21 | C23 | H11 | 60.0° | 60.0° |
C22 | O21 | C23 | H12 | 60.0° | 60.0° |
C22 | C18 | C10 | H3 | 120.6° | 120.1° |
C22 | C18 | C10 | H4 | 120.6° | 120.0° |
C22 | C18 | C10 | C12 | 134.9° | 90.0° |
C22 | C18 | H3 | H4 | 118.3° | 120.0° |
C18 | C22 | H8 | H9 | 120.6° | 120.0° |
S5 | C13 | C14 | H2 | 179.7° | 180.0° |
BR19 | C13 | C14 | H2 | 0.5° | 0.0° |
C18 | C10 | C12 | C8 | 179.7° | 179.9° |
C18 | C10 | C12 | C20 | 0.4° | 0.1° |
C10 | C18 | H3 | H4 | 118.3° | 119.9° |
C10 | C18 | C22 | H8 | 166.1° | 60.0° |
C10 | C18 | C22 | H9 | 45.7° | 60.1° |
C10 | C12 | C8 | C20 | 179.3° | 180.0° |
C10 | C12 | C8 | H1 | 179.7° | 180.0° |
C12 | C10 | C18 | H3 | 14.3° | 150.0° |
C12 | C10 | C18 | H4 | 104.6° | 30.0° |
C10 | C12 | C20 | H5 | 90.4° | 90.0° |
C10 | C12 | C20 | H6 | 149.6° | 30.0° |
C10 | C12 | C20 | H7 | 29.6° | 150.0° |
C8 | C12 | C20 | H5 | 90.4° | 90.0° |
C8 | C12 | C20 | H6 | 29.6° | 150.0° |
C8 | C12 | C20 | H7 | 149.6° | 30.0° |
C20 | C12 | C8 | H1 | 0.3° | 0.0° |
C12 | C20 | H5 | H6 | 120.0° | 119.9° |
C12 | C20 | H5 | H7 | 120.0° | 120.0° |
C12 | C20 | H6 | H7 | 120.0° | 120.0° |
H3 | C18 | C22 | H8 | 73.4° | 179.9° |
H3 | C18 | C22 | H9 | 166.2° | 60.0° |
H4 | C18 | C22 | H8 | 45.5° | 60.0° |
H4 | C18 | C22 | H9 | 74.9° | 179.9° |
H5 | C20 | H6 | H7 | 120.0° | 120.1° |
H10 | C23 | H11 | H12 | 120.0° | 120.0° |