95G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N20 | C21 | sing | 1.32Å | 1.37Å | Aromatic |
N20 | C24 | doub | 1.30Å | 1.30Å | Aromatic |
N26 | C24 | sing | 1.39Å | 1.40Å | |
N26 | C27 | sing | 1.35Å | 1.40Å | |
C14 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C21 | C22 | doub | 1.33Å | 1.33Å | Aromatic |
N19 | C27 | sing | 1.35Å | 1.39Å | |
N19 | S16 | sing | 1.66Å | 1.65Å | |
O17 | S16 | doub | 1.42Å | 1.43Å | |
C24 | S23 | sing | 1.71Å | 1.73Å | Aromatic |
C27 | O28 | doub | 1.22Å | 1.22Å | |
S16 | C15 | sing | 1.76Å | 1.76Å | |
S16 | O18 | doub | 1.42Å | 1.43Å | |
C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | O2 | sing | 1.36Å | 1.40Å | |
C5 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
O2 | C1 | sing | 1.36Å | 1.37Å | |
C22 | S23 | sing | 1.76Å | 1.73Å | Aromatic |
C22 | BR25 | sing | 1.89Å | 1.88Å | |
C9 | N4 | sing | 1.47Å | 1.47Å | |
C13 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | N4 | sing | 1.35Å | 1.36Å | Aromatic |
C1 | C3 | doub | 1.36Å | 1.41Å | Aromatic |
N4 | N8 | sing | 1.40Å | 1.36Å | Aromatic |
N8 | C6 | doub | 1.31Å | 1.36Å | Aromatic |
C3 | CL7 | sing | 1.74Å | 1.72Å | |
C3 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
C6 | CL1 | sing | 1.74Å | 1.71Å | |
C9 | H1 | sing | 1.09Å | 1.10Å | |
C9 | H2 | sing | 1.09Å | 1.10Å | |
C9 | H3 | sing | 1.09Å | 1.10Å | |
C10 | H4 | sing | 1.08Å | 1.08Å | |
C11 | H5 | sing | 1.08Å | 1.08Å | |
C14 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C21 | H8 | sing | 1.08Å | 1.08Å | |
N19 | H9 | sing | 0.97Å | 1.00Å | |
N26 | H10 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | N20 | C24 | 110.3° | 116.9° |
N20 | C21 | C22 | 115.0° | 114.5° |
N20 | C21 | H8 | 122.5° | 122.7° |
N20 | C24 | N26 | 120.0° | 124.9° |
N20 | C24 | S23 | 115.4° | 110.1° |
C24 | N26 | C27 | 124.5° | 120.0° |
N26 | C24 | S23 | 124.3° | 125.0° |
C24 | N26 | H10 | 117.8° | 120.0° |
N26 | C27 | N19 | 116.9° | 120.0° |
N26 | C27 | O28 | 122.3° | 120.0° |
C27 | N26 | H10 | 117.8° | 120.0° |
C11 | C14 | C15 | 119.5° | 120.1° |
C14 | C11 | C5 | 119.9° | 119.9° |
C14 | C11 | H5 | 120.1° | 120.1° |
C11 | C14 | H6 | 120.3° | 119.9° |
C14 | C15 | S16 | 119.5° | 119.9° |
C14 | C15 | C13 | 121.1° | 120.1° |
C15 | C14 | H6 | 120.2° | 120.0° |
C11 | C5 | O2 | 119.4° | 120.1° |
C11 | C5 | C10 | 120.5° | 119.9° |
C5 | C11 | H5 | 120.1° | 120.0° |
C21 | C22 | S23 | 111.6° | 108.1° |
C21 | C22 | BR25 | 127.8° | 126.0° |
C22 | C21 | H8 | 122.5° | 122.7° |
C27 | N19 | S16 | 127.0° | 120.0° |
N19 | C27 | O28 | 120.8° | 120.0° |
C27 | N19 | H9 | 116.5° | 120.0° |
N19 | S16 | O17 | 105.7° | 106.5° |
N19 | S16 | C15 | 106.3° | 107.2° |
N19 | S16 | O18 | 108.6° | 106.4° |
S16 | N19 | H9 | 116.5° | 120.0° |
O17 | S16 | C15 | 108.2° | 106.4° |
O17 | S16 | O18 | 119.4° | 123.2° |
C24 | S23 | C22 | 87.6° | 90.4° |
C15 | S16 | O18 | 108.0° | 106.4° |
S16 | C15 | C13 | 119.4° | 120.0° |
C15 | C13 | C10 | 119.3° | 120.1° |
C15 | C13 | H7 | 120.3° | 119.9° |
O2 | C5 | C10 | 120.0° | 120.0° |
C5 | O2 | C1 | 117.6° | 118.0° |
C5 | C10 | C13 | 119.7° | 119.9° |
C5 | C10 | H4 | 120.1° | 120.0° |
O2 | C1 | N4 | 120.2° | 126.2° |
O2 | C1 | C3 | 132.7° | 126.1° |
S23 | C22 | BR25 | 120.6° | 125.9° |
C9 | N4 | C1 | 128.7° | 126.0° |
C9 | N4 | N8 | 119.9° | 126.0° |
N4 | C9 | H1 | 109.5° | 109.4° |
N4 | C9 | H2 | 109.5° | 109.5° |
N4 | C9 | H3 | 109.5° | 109.5° |
C13 | C10 | H4 | 120.1° | 120.0° |
C10 | C13 | H7 | 120.3° | 120.0° |
N4 | C1 | C3 | 107.1° | 107.6° |
C1 | N4 | N8 | 111.3° | 107.9° |
C1 | C3 | CL7 | 125.3° | 126.1° |
C1 | C3 | C6 | 105.3° | 107.8° |
N4 | N8 | C6 | 105.8° | 108.4° |
N8 | C6 | C3 | 110.5° | 108.2° |
N8 | C6 | CL1 | 124.2° | 125.9° |
CL7 | C3 | C6 | 129.4° | 126.1° |
C3 | C6 | CL1 | 125.3° | 125.9° |
H1 | C9 | H2 | 109.4° | 109.5° |
H1 | C9 | H3 | 109.5° | 109.5° |
H2 | C9 | H3 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | N20 | C24 | N26 | 177.5° | 179.9° |
N20 | C21 | C22 | H8 | 180.0° | 179.8° |
C21 | N20 | C24 | S23 | 3.2° | 0.2° |
N20 | C21 | C22 | S23 | 1.6° | 0.2° |
N20 | C21 | C22 | BR25 | 179.5° | 179.8° |
N20 | C24 | N26 | S23 | 173.8° | 179.7° |
N20 | C24 | N26 | C27 | 141.6° | 0.3° |
C24 | N20 | C21 | C22 | 3.1° | 0.0° |
N20 | C24 | S23 | C22 | 2.0° | 0.3° |
C24 | N20 | C21 | H8 | 176.9° | 179.8° |
N20 | C24 | N26 | H10 | 38.4° | 179.6° |
C24 | N26 | C27 | H10 | 180.0° | 179.9° |
C24 | N26 | C27 | N19 | 175.8° | 180.0° |
C24 | N26 | C27 | O28 | 5.2° | 0.1° |
N26 | C24 | S23 | C22 | 176.1° | 180.0° |
N26 | C27 | N19 | O28 | 179.0° | 180.0° |
N26 | C27 | N19 | S16 | 179.9° | 179.9° |
C27 | N26 | C24 | S23 | 32.2° | 180.0° |
N26 | C27 | N19 | H9 | 0.1° | 0.0° |
C11 | C14 | C15 | H6 | 180.0° | 179.9° |
C14 | C11 | C5 | H5 | 180.0° | 180.0° |
C11 | C14 | C15 | S16 | 179.9° | 180.0° |
C11 | C14 | C15 | C13 | 0.4° | 0.2° |
C14 | C11 | C5 | O2 | 179.8° | 180.0° |
C14 | C11 | C5 | C10 | 1.1° | 0.2° |
C15 | C14 | C11 | C5 | 0.9° | 0.0° |
C14 | C15 | S16 | N19 | 81.5° | 89.8° |
C14 | C15 | S16 | O17 | 31.6° | 23.8° |
C14 | C15 | S16 | C13 | 179.8° | 179.8° |
C14 | C15 | S16 | O18 | 162.1° | 156.7° |
C14 | C15 | C13 | C10 | 0.0° | 0.3° |
C15 | C14 | C11 | H5 | 179.1° | 179.9° |
C14 | C15 | C13 | H7 | 180.0° | 180.0° |
C11 | C5 | O2 | C10 | 178.7° | 179.8° |
C11 | C5 | O2 | C1 | 126.8° | 0.2° |
C11 | C5 | C10 | C13 | 0.7° | 0.2° |
C11 | C5 | C10 | H4 | 179.3° | 179.7° |
C5 | C11 | C14 | H6 | 179.1° | 180.0° |
C21 | C22 | S23 | C24 | 0.2° | 0.3° |
C21 | C22 | S23 | BR25 | 179.0° | 179.9° |
C27 | N19 | S16 | H9 | 180.0° | 179.9° |
C27 | N19 | S16 | O17 | 159.1° | 48.5° |
C27 | N19 | S16 | C15 | 86.1° | 65.0° |
C27 | N19 | S16 | O18 | 29.9° | 178.6° |
N19 | C27 | N26 | H10 | 4.2° | 0.0° |
N19 | S16 | O17 | C15 | 113.5° | 114.1° |
N19 | S16 | O17 | O18 | 122.5° | 123.0° |
S16 | N19 | C27 | O28 | 1.0° | 0.0° |
N19 | S16 | C15 | O18 | 116.4° | 113.5° |
N19 | S16 | C15 | C13 | 98.2° | 90.0° |
O17 | S16 | C15 | O18 | 130.5° | 132.9° |
O17 | S16 | C15 | C13 | 148.7° | 156.4° |
O17 | S16 | N19 | H9 | 20.9° | 131.4° |
C24 | S23 | C22 | BR25 | 178.8° | 179.8° |
S23 | C24 | N26 | H10 | 147.8° | 0.1° |
O28 | C27 | N19 | H9 | 178.9° | 179.9° |
O28 | C27 | N26 | H10 | 174.8° | 180.0° |
S16 | C15 | C13 | C10 | 179.8° | 180.0° |
S16 | C15 | C14 | H6 | 0.2° | 0.1° |
S16 | C15 | C13 | H7 | 0.2° | 0.3° |
C15 | S16 | N19 | H9 | 93.9° | 115.0° |
O18 | S16 | C15 | C13 | 18.2° | 23.5° |
O18 | S16 | N19 | H9 | 150.1° | 1.5° |
C15 | C13 | C10 | C5 | 0.2° | 0.0° |
C15 | C13 | C10 | H7 | 180.0° | 179.7° |
C15 | C13 | C10 | H4 | 179.9° | 180.0° |
C13 | C15 | C14 | H6 | 179.6° | 179.7° |
O2 | C5 | C10 | C13 | 179.4° | 180.0° |
C5 | O2 | C1 | N4 | 80.8° | 90.0° |
C5 | O2 | C1 | C3 | 99.2° | 89.8° |
O2 | C5 | C10 | H4 | 0.6° | 0.0° |
O2 | C5 | C11 | H5 | 0.2° | 0.0° |
C10 | C5 | O2 | C1 | 51.9° | 180.0° |
C5 | C10 | C13 | H4 | 180.0° | 179.9° |
C10 | C5 | C11 | H5 | 178.9° | 179.7° |
C5 | C10 | C13 | H7 | 179.8° | 179.8° |
O2 | C1 | N4 | C9 | 0.2° | 0.1° |
O2 | C1 | N4 | C3 | 180.0° | 179.9° |
O2 | C1 | N4 | N8 | 179.8° | 180.0° |
O2 | C1 | C3 | CL7 | 0.0° | 0.1° |
O2 | C1 | C3 | C6 | 179.9° | 179.8° |
S23 | C22 | C21 | H8 | 178.4° | 180.0° |
BR25 | C22 | C21 | H8 | 0.5° | 0.0° |
C9 | N4 | C1 | N8 | 180.0° | 179.9° |
C9 | N4 | C1 | C3 | 179.8° | 179.9° |
C9 | N4 | N8 | C6 | 179.7° | 179.8° |
N4 | C9 | H1 | H2 | 120.0° | 120.0° |
N4 | C9 | H1 | H3 | 120.0° | 120.0° |
N4 | C9 | H2 | H3 | 120.0° | 120.0° |
C1 | N4 | N8 | C6 | 0.2° | 0.3° |
N4 | C1 | C3 | CL7 | 180.0° | 180.0° |
N4 | C1 | C3 | C6 | 0.0° | 0.1° |
C1 | N4 | C9 | H1 | 180.0° | 90.1° |
C1 | N4 | C9 | H2 | 60.1° | 149.9° |
C1 | N4 | C9 | H3 | 59.9° | 30.0° |
C3 | C1 | N4 | N8 | 0.2° | 0.1° |
C1 | C3 | C6 | N8 | 0.1° | 0.2° |
C1 | C3 | CL7 | C6 | 179.9° | 179.9° |
C1 | C3 | C6 | CL1 | 179.5° | 180.0° |
N4 | N8 | C6 | C3 | 0.2° | 0.3° |
N4 | N8 | C6 | CL1 | 179.4° | 179.9° |
N8 | N4 | C9 | H1 | 0.0° | 89.9° |
N8 | N4 | C9 | H2 | 120.0° | 30.1° |
N8 | N4 | C9 | H3 | 120.0° | 150.1° |
N8 | C6 | C3 | CL7 | 179.8° | 179.9° |
N8 | C6 | C3 | CL1 | 179.6° | 179.8° |
CL7 | C3 | C6 | CL1 | 0.6° | 0.1° |
H1 | C9 | H2 | H3 | 120.0° | 120.0° |
H4 | C10 | C13 | H7 | 0.1° | 0.3° |
H5 | C11 | C14 | H6 | 0.9° | 0.0° |