95J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O17 | S1 | doub | 1.42Å | 1.43Å | |
S6 | C2 | sing | 1.76Å | 1.71Å | Aromatic |
S6 | C8 | sing | 1.76Å | 1.75Å | Aromatic |
N14 | O20 | sing | 1.21Å | 1.44Å | Aromatic |
N14 | C11 | doub | 1.31Å | 1.35Å | Aromatic |
O20 | C22 | sing | 1.34Å | 1.33Å | Aromatic |
S1 | O18 | doub | 1.42Å | 1.43Å | |
S1 | C2 | sing | 1.76Å | 1.74Å | |
S1 | N4 | sing | 1.66Å | 1.64Å | |
C11 | C8 | sing | 1.48Å | 1.46Å | |
C11 | C19 | sing | 1.43Å | 1.44Å | Aromatic |
C2 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
C22 | C19 | doub | 1.35Å | 1.32Å | Aromatic |
C8 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
C13 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
N4 | C7 | sing | 1.35Å | 1.39Å | |
C7 | O21 | doub | 1.22Å | 1.22Å | |
C7 | N9 | sing | 1.35Å | 1.40Å | |
N9 | C3 | sing | 1.39Å | 1.38Å | |
C3 | N10 | doub | 1.30Å | 1.31Å | Aromatic |
C3 | S5 | sing | 1.71Å | 1.73Å | Aromatic |
N10 | C16 | sing | 1.32Å | 1.38Å | Aromatic |
S5 | C12 | sing | 1.76Å | 1.69Å | Aromatic |
C16 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
C12 | BR23 | sing | 1.89Å | 1.88Å | |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C16 | H3 | sing | 1.08Å | 1.08Å | |
C19 | H4 | sing | 1.08Å | 1.08Å | |
C22 | H5 | sing | 1.08Å | 1.08Å | |
N4 | H6 | sing | 0.97Å | 1.00Å | |
N9 | H7 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O17 | S1 | O18 | 118.6° | 123.1° |
O17 | S1 | C2 | 106.2° | 106.4° |
O17 | S1 | N4 | 106.4° | 106.4° |
C2 | S6 | C8 | 91.3° | 91.0° |
S6 | C2 | S1 | 120.3° | 125.1° |
S6 | C2 | C13 | 112.4° | 109.8° |
S6 | C8 | C11 | 121.5° | 125.2° |
S6 | C8 | C15 | 110.5° | 109.4° |
O20 | N14 | C11 | 105.6° | 111.3° |
N14 | O20 | C22 | 108.3° | 111.9° |
N14 | C11 | C8 | 125.3° | 126.9° |
N14 | C11 | C19 | 108.3° | 106.1° |
O20 | C22 | C19 | 111.2° | 106.8° |
O20 | C22 | H5 | 124.4° | 126.6° |
O18 | S1 | C2 | 106.9° | 106.4° |
O18 | S1 | N4 | 103.7° | 106.4° |
C2 | S1 | N4 | 115.6° | 107.2° |
S1 | C2 | C13 | 127.4° | 125.1° |
S1 | N4 | C7 | 122.1° | 120.0° |
S1 | N4 | H6 | 118.9° | 120.0° |
C8 | C11 | C19 | 126.3° | 127.0° |
C11 | C8 | C15 | 128.0° | 125.3° |
C11 | C19 | C22 | 106.6° | 103.9° |
C11 | C19 | H4 | 126.7° | 128.0° |
C2 | C13 | C15 | 112.7° | 115.0° |
C2 | C13 | H2 | 123.7° | 122.4° |
C22 | C19 | H4 | 126.7° | 128.1° |
C19 | C22 | H5 | 124.4° | 126.6° |
C8 | C15 | C13 | 113.1° | 114.8° |
C8 | C15 | H1 | 123.4° | 122.7° |
C13 | C15 | H1 | 123.4° | 122.6° |
C15 | C13 | H2 | 123.7° | 122.5° |
N4 | C7 | O21 | 120.0° | 120.0° |
N4 | C7 | N9 | 117.1° | 120.0° |
C7 | N4 | H6 | 118.9° | 120.0° |
O21 | C7 | N9 | 122.8° | 120.0° |
C7 | N9 | C3 | 123.4° | 120.0° |
C7 | N9 | H7 | 118.3° | 120.0° |
N9 | C3 | N10 | 121.1° | 124.9° |
N9 | C3 | S5 | 123.1° | 124.9° |
C3 | N9 | H7 | 118.3° | 120.0° |
N10 | C3 | S5 | 115.3° | 110.1° |
C3 | N10 | C16 | 109.5° | 116.9° |
C3 | S5 | C12 | 88.1° | 90.3° |
N10 | C16 | C12 | 114.8° | 114.6° |
N10 | C16 | H3 | 122.6° | 122.7° |
S5 | C12 | C16 | 112.2° | 108.1° |
S5 | C12 | BR23 | 119.1° | 125.9° |
C16 | C12 | BR23 | 128.7° | 126.0° |
C12 | C16 | H3 | 122.6° | 122.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O17 | S1 | C2 | S6 | 26.7° | 23.9° |
O17 | S1 | O18 | C2 | 119.8° | 122.9° |
O17 | S1 | O18 | N4 | 117.6° | 123.0° |
O17 | S1 | C2 | N4 | 117.6° | 113.6° |
O17 | S1 | C2 | C13 | 152.5° | 156.4° |
O17 | S1 | N4 | C7 | 173.2° | 48.6° |
O17 | S1 | N4 | H6 | 6.8° | 131.5° |
S6 | C2 | S1 | O18 | 154.2° | 156.8° |
S6 | C2 | S1 | C13 | 179.2° | 179.7° |
S6 | C2 | S1 | N4 | 90.9° | 89.7° |
C2 | S6 | C8 | C11 | 180.0° | 179.9° |
C2 | S6 | C8 | C15 | 0.7° | 0.3° |
S6 | C2 | C13 | C15 | 1.3° | 0.2° |
S6 | C2 | C13 | H2 | 178.7° | 180.0° |
S6 | C8 | C11 | N14 | 10.4° | 179.3° |
C8 | S6 | C2 | S1 | 179.5° | 179.9° |
S6 | C8 | C11 | C15 | 179.1° | 179.7° |
S6 | C8 | C11 | C19 | 170.0° | 0.3° |
C8 | S6 | C2 | C13 | 1.1° | 0.3° |
S6 | C8 | C15 | C13 | 0.1° | 0.3° |
S6 | C8 | C15 | H1 | 179.9° | 179.7° |
O20 | N14 | C11 | C8 | 180.0° | 179.8° |
O20 | N14 | C11 | C19 | 0.3° | 0.5° |
N14 | O20 | C22 | C19 | 0.1° | 0.3° |
N14 | O20 | C22 | H5 | 179.9° | 179.7° |
C11 | N14 | O20 | C22 | 0.2° | 0.5° |
N14 | C11 | C8 | C19 | 179.6° | 179.7° |
N14 | C11 | C19 | C22 | 0.4° | 0.3° |
N14 | C11 | C8 | C15 | 170.5° | 0.3° |
N14 | C11 | C19 | H4 | 179.6° | 179.7° |
O20 | C22 | C19 | C11 | 0.3° | 0.0° |
O20 | C22 | C19 | H5 | 180.0° | 180.0° |
O20 | C22 | C19 | H4 | 179.7° | 180.0° |
O18 | S1 | C2 | N4 | 114.9° | 113.6° |
O18 | S1 | C2 | C13 | 25.0° | 23.5° |
O18 | S1 | N4 | C7 | 47.4° | 178.5° |
O18 | S1 | N4 | H6 | 132.6° | 1.4° |
S1 | C2 | C13 | C15 | 179.4° | 180.0° |
C2 | S1 | N4 | C7 | 69.3° | 65.0° |
S1 | C2 | C13 | H2 | 0.6° | 0.2° |
C2 | S1 | N4 | H6 | 110.7° | 115.0° |
N4 | S1 | C2 | C13 | 89.8° | 90.0° |
S1 | N4 | C7 | H6 | 180.0° | 180.0° |
S1 | N4 | C7 | O21 | 1.9° | 0.0° |
S1 | N4 | C7 | N9 | 178.6° | 179.7° |
C8 | C11 | C19 | C22 | 179.9° | 180.0° |
C11 | C8 | C15 | C13 | 179.3° | 180.0° |
C11 | C8 | C15 | H1 | 0.7° | 0.0° |
C8 | C11 | C19 | H4 | 0.1° | 0.0° |
C11 | C19 | C22 | H4 | 180.0° | 180.0° |
C19 | C11 | C8 | C15 | 9.1° | 180.0° |
C11 | C19 | C22 | H5 | 179.7° | 180.0° |
C2 | C13 | C15 | C8 | 0.8° | 0.0° |
C2 | C13 | C15 | H2 | 180.0° | 179.8° |
C2 | C13 | C15 | H1 | 179.2° | 179.9° |
C8 | C15 | C13 | H1 | 180.0° | 180.0° |
C8 | C15 | C13 | H2 | 179.3° | 179.8° |
N4 | C7 | O21 | N9 | 179.4° | 179.7° |
N4 | C7 | N9 | C3 | 176.6° | 179.7° |
N4 | C7 | N9 | H7 | 3.4° | 0.2° |
O21 | C7 | N9 | C3 | 3.9° | 0.0° |
O21 | C7 | N4 | H6 | 178.1° | 180.0° |
O21 | C7 | N9 | H7 | 176.1° | 180.0° |
C7 | N9 | C3 | H7 | 180.0° | 179.9° |
C7 | N9 | C3 | N10 | 161.1° | 179.9° |
C7 | N9 | C3 | S5 | 11.3° | 0.3° |
N9 | C7 | N4 | H6 | 1.4° | 0.2° |
N9 | C3 | N10 | S5 | 173.0° | 179.8° |
N9 | C3 | N10 | C16 | 176.1° | 179.7° |
N9 | C3 | S5 | C12 | 176.0° | 179.8° |
N10 | C3 | S5 | C12 | 3.2° | 0.0° |
C3 | N10 | C16 | C12 | 1.3° | 0.1° |
C3 | N10 | C16 | H3 | 178.7° | 180.0° |
N10 | C3 | N9 | H7 | 18.9° | 0.0° |
S5 | C3 | N10 | C16 | 3.1° | 0.1° |
C3 | S5 | C12 | C16 | 2.2° | 0.0° |
C3 | S5 | C12 | BR23 | 179.1° | 180.0° |
S5 | C3 | N9 | H7 | 168.7° | 179.8° |
N10 | C16 | C12 | S5 | 1.0° | 0.0° |
N10 | C16 | C12 | H3 | 180.0° | 179.9° |
N10 | C16 | C12 | BR23 | 179.6° | 180.0° |
S5 | C12 | C16 | BR23 | 178.5° | 179.9° |
S5 | C12 | C16 | H3 | 179.0° | 180.0° |
BR23 | C12 | C16 | H3 | 0.4° | 0.1° |
H1 | C15 | C13 | H2 | 0.7° | 0.3° |
H4 | C19 | C22 | H5 | 0.3° | 0.0° |