JMR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N3 | C10 | doub | 1.29Å | 1.31Å | |
C10 | N2 | sing | 1.37Å | 1.36Å | |
O1 | S | doub | 1.42Å | 1.42Å | |
C8 | N2 | sing | 1.47Å | 1.48Å | |
C8 | C7 | sing | 1.54Å | 1.56Å | |
N2 | C9 | sing | 1.47Å | 1.47Å | |
N1 | S | sing | 1.66Å | 1.66Å | |
N1 | C6 | sing | 1.47Å | 1.47Å | |
S | C5 | sing | 1.81Å | 1.82Å | |
S | O2 | doub | 1.42Å | 1.42Å | |
C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C6 | sing | 1.55Å | 1.55Å | |
C9 | C6 | sing | 1.55Å | 1.53Å | |
C5 | C4 | sing | 1.51Å | 1.50Å | |
C4 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | CL | sing | 1.74Å | 1.74Å | |
C1 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | BR | sing | 1.89Å | 1.91Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N3 | H2 | sing | 0.97Å | 1.00Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C2 | H11 | sing | 1.08Å | 1.08Å | |
C3 | H12 | sing | 1.08Å | 1.08Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N3 | C10 | N2 | 118.9° | 120.0° |
C10 | N3 | H2 | 112.0° | 120.0° |
N3 | C10 | H10 | 120.5° | 120.1° |
C10 | N2 | C8 | 125.6° | 125.6° |
C10 | N2 | C9 | 125.5° | 125.6° |
N2 | C10 | H10 | 120.6° | 119.9° |
O1 | S | N1 | 106.5° | 104.3° |
O1 | S | C5 | 107.0° | 110.6° |
O1 | S | O2 | 120.0° | 121.0° |
N2 | C8 | C7 | 105.8° | 107.3° |
C8 | N2 | C9 | 108.9° | 108.7° |
N2 | C8 | H8 | 110.4° | 109.9° |
N2 | C8 | H9 | 110.4° | 109.9° |
C8 | C7 | C6 | 101.9° | 102.9° |
C8 | C7 | H6 | 111.3° | 110.7° |
C8 | C7 | H7 | 111.3° | 110.9° |
C7 | C8 | H8 | 110.4° | 109.9° |
C7 | C8 | H9 | 110.4° | 109.8° |
N2 | C9 | C6 | 103.4° | 104.8° |
N2 | C9 | H13 | 110.9° | 110.4° |
N2 | C9 | H14 | 111.0° | 110.3° |
S | N1 | C6 | 120.4° | 120.0° |
N1 | S | C5 | 109.1° | 104.5° |
N1 | S | O2 | 104.0° | 104.3° |
S | N1 | H1 | 106.7° | 120.0° |
N1 | C6 | C7 | 110.2° | 111.0° |
N1 | C6 | C9 | 111.3° | 111.0° |
C6 | N1 | H1 | 106.7° | 120.0° |
N1 | C6 | H5 | 112.1° | 110.9° |
C5 | S | O2 | 109.9° | 110.6° |
S | C5 | C4 | 113.0° | 109.4° |
S | C5 | H3 | 108.6° | 109.5° |
S | C5 | H4 | 108.6° | 109.4° |
C2 | C3 | C4 | 120.0° | 120.1° |
C3 | C2 | C1 | 119.7° | 120.0° |
C3 | C2 | H11 | 120.1° | 120.0° |
C2 | C3 | H12 | 120.0° | 120.0° |
C3 | C4 | C5 | 119.0° | 120.0° |
C3 | C4 | C11 | 121.2° | 120.0° |
C4 | C3 | H12 | 120.0° | 120.0° |
C2 | C1 | CL | 118.0° | 120.0° |
C2 | C1 | C12 | 120.6° | 120.0° |
C1 | C2 | H11 | 120.1° | 120.0° |
C7 | C6 | C9 | 101.0° | 101.6° |
C7 | C6 | H5 | 110.8° | 111.0° |
C6 | C7 | H6 | 111.3° | 110.7° |
C6 | C7 | H7 | 111.3° | 110.7° |
C9 | C6 | H5 | 111.0° | 111.0° |
C6 | C9 | H13 | 111.0° | 110.3° |
C6 | C9 | H14 | 110.9° | 110.4° |
C5 | C4 | C11 | 119.8° | 120.0° |
C4 | C5 | H3 | 108.6° | 109.5° |
C4 | C5 | H4 | 108.6° | 109.5° |
C4 | C11 | C12 | 118.5° | 120.0° |
C4 | C11 | BR | 120.2° | 120.0° |
CL | C1 | C12 | 121.4° | 120.0° |
C1 | C12 | C11 | 120.0° | 119.9° |
C1 | C12 | H15 | 120.0° | 120.0° |
C12 | C11 | BR | 121.3° | 119.9° |
C11 | C12 | H15 | 120.0° | 120.1° |
H3 | C5 | H4 | 109.4° | 109.5° |
H6 | C7 | H7 | 109.5° | 110.7° |
H8 | C8 | H9 | 109.5° | 110.0° |
H13 | C9 | H14 | 109.5° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N3 | C10 | N2 | H10 | 180.0° | 179.9° |
N3 | C10 | N2 | C8 | 1.4° | 0.1° |
N3 | C10 | N2 | C9 | 176.7° | 180.0° |
C10 | N2 | C8 | C9 | 178.4° | 179.9° |
C10 | N2 | C8 | C7 | 175.9° | 178.9° |
C10 | N2 | C9 | C6 | 150.2° | 155.9° |
N2 | C10 | N3 | H2 | 0.0° | 0.1° |
C10 | N2 | C8 | H8 | 56.5° | 59.5° |
C10 | N2 | C8 | H9 | 64.6° | 61.7° |
C10 | N2 | C9 | H13 | 90.8° | 85.4° |
C10 | N2 | C9 | H14 | 31.2° | 37.0° |
O1 | S | N1 | C5 | 115.2° | 116.1° |
O1 | S | N1 | O2 | 127.6° | 127.8° |
O1 | S | N1 | C6 | 156.9° | 178.9° |
O1 | S | C5 | O2 | 131.8° | 136.7° |
O1 | S | C5 | C4 | 119.2° | 68.4° |
O1 | S | N1 | H1 | 81.6° | 1.4° |
O1 | S | C5 | H3 | 120.2° | 51.6° |
O1 | S | C5 | H4 | 1.3° | 171.7° |
N2 | C8 | C7 | H8 | 119.4° | 119.5° |
N2 | C8 | C7 | H9 | 119.4° | 119.4° |
N2 | C8 | C7 | C6 | 23.8° | 22.2° |
C8 | N2 | C9 | C6 | 28.2° | 24.0° |
N2 | C8 | C7 | H6 | 142.6° | 140.6° |
N2 | C8 | C7 | H7 | 95.0° | 96.2° |
N2 | C8 | H8 | H9 | 121.7° | 121.1° |
C8 | N2 | C10 | H10 | 178.6° | 180.0° |
C8 | N2 | C9 | H13 | 90.8° | 94.7° |
C8 | N2 | C9 | H14 | 147.2° | 142.9° |
C7 | C8 | N2 | C9 | 2.4° | 1.0° |
C8 | C7 | C6 | N1 | 77.8° | 153.6° |
C8 | C7 | C6 | H6 | 118.8° | 118.4° |
C8 | C7 | C6 | H7 | 118.8° | 118.5° |
C8 | C7 | C6 | C9 | 39.9° | 35.5° |
C8 | C7 | C6 | H5 | 157.6° | 82.6° |
C8 | C7 | H6 | H7 | 123.5° | 123.4° |
C7 | C8 | H8 | H9 | 121.7° | 121.0° |
N2 | C9 | C6 | N1 | 74.8° | 155.1° |
N2 | C9 | C6 | C7 | 42.2° | 37.0° |
N2 | C9 | C6 | H13 | 119.0° | 118.8° |
N2 | C9 | C6 | H14 | 119.1° | 118.8° |
N2 | C9 | C6 | H5 | 159.7° | 81.2° |
C9 | N2 | C8 | H8 | 121.8° | 120.5° |
C9 | N2 | C8 | H9 | 117.0° | 118.3° |
C9 | N2 | C10 | H10 | 3.3° | 0.1° |
N2 | C9 | H13 | H14 | 122.8° | 122.3° |
S | N1 | C6 | H1 | 121.5° | 179.7° |
N1 | S | C5 | O2 | 113.4° | 111.6° |
S | N1 | C6 | C7 | 159.8° | 148.2° |
S | N1 | C6 | C9 | 89.0° | 99.6° |
N1 | S | C5 | C4 | 4.4° | 180.0° |
N1 | S | C5 | H3 | 125.0° | 60.0° |
N1 | S | C5 | H4 | 116.1° | 60.0° |
S | N1 | C6 | H5 | 36.0° | 24.3° |
C6 | N1 | S | C5 | 87.9° | 65.0° |
C6 | N1 | S | O2 | 29.3° | 51.1° |
N1 | C6 | C7 | C9 | 117.7° | 118.1° |
N1 | C6 | C7 | H5 | 124.6° | 123.8° |
N1 | C6 | C9 | H5 | 125.5° | 123.8° |
N1 | C6 | C7 | H6 | 41.0° | 88.1° |
N1 | C6 | C7 | H7 | 163.4° | 35.0° |
N1 | C6 | C9 | H13 | 166.2° | 36.3° |
N1 | C6 | C9 | H14 | 44.3° | 86.1° |
S | C5 | C4 | C3 | 84.0° | 89.8° |
S | C5 | C4 | H3 | 120.5° | 120.0° |
S | C5 | C4 | H4 | 120.5° | 119.9° |
S | C5 | C4 | C11 | 97.1° | 90.0° |
C5 | S | N1 | H1 | 33.6° | 114.7° |
S | C5 | H3 | H4 | 118.4° | 120.0° |
O2 | S | C5 | C4 | 109.0° | 68.4° |
O2 | S | N1 | H1 | 150.8° | 129.2° |
O2 | S | C5 | H3 | 11.6° | 171.6° |
O2 | S | C5 | H4 | 130.5° | 51.6° |
C2 | C3 | C4 | H12 | 180.0° | 180.0° |
C3 | C2 | C1 | H11 | 180.0° | 179.7° |
C2 | C3 | C4 | C5 | 179.6° | 179.8° |
C2 | C3 | C4 | C11 | 0.7° | 0.0° |
C3 | C2 | C1 | CL | 179.7° | 179.7° |
C3 | C2 | C1 | C12 | 0.2° | 0.8° |
C4 | C3 | C2 | C1 | 0.5° | 0.6° |
C3 | C4 | C5 | C11 | 178.9° | 179.8° |
C3 | C4 | C11 | C12 | 0.6° | 0.2° |
C3 | C4 | C11 | BR | 179.6° | 179.8° |
C3 | C4 | C5 | H3 | 155.4° | 30.2° |
C3 | C4 | C5 | H4 | 36.5° | 150.3° |
C4 | C3 | C2 | H11 | 179.5° | 179.8° |
C2 | C1 | CL | C12 | 179.8° | 179.4° |
C2 | C1 | C12 | C11 | 0.1° | 0.6° |
C1 | C2 | C3 | H12 | 179.5° | 179.4° |
C2 | C1 | C12 | H15 | 179.9° | 180.0° |
C7 | C6 | C9 | H5 | 117.5° | 118.1° |
C7 | C6 | N1 | H1 | 38.3° | 32.1° |
C6 | C7 | H6 | H7 | 123.5° | 123.1° |
C6 | C7 | C8 | H8 | 95.6° | 97.3° |
C6 | C7 | C8 | H9 | 143.2° | 141.6° |
C7 | C6 | C9 | H13 | 76.8° | 81.9° |
C7 | C6 | C9 | H14 | 161.2° | 155.8° |
C9 | C6 | N1 | H1 | 149.5° | 80.2° |
C9 | C6 | C7 | H6 | 158.7° | 153.9° |
C9 | C6 | C7 | H7 | 78.9° | 83.0° |
C6 | C9 | H13 | H14 | 122.8° | 122.4° |
C5 | C4 | C11 | C12 | 179.5° | 180.0° |
C5 | C4 | C11 | BR | 0.7° | 0.0° |
C4 | C5 | H3 | H4 | 118.4° | 120.1° |
C5 | C4 | C3 | H12 | 0.4° | 0.2° |
C4 | C11 | C12 | C1 | 0.3° | 0.1° |
C4 | C11 | C12 | BR | 179.8° | 180.0° |
C11 | C4 | C5 | H3 | 23.5° | 150.0° |
C11 | C4 | C5 | H4 | 142.4° | 29.9° |
C11 | C4 | C3 | H12 | 179.3° | 180.0° |
C4 | C11 | C12 | H15 | 179.7° | 179.4° |
CL | C1 | C12 | C11 | 179.8° | 180.0° |
CL | C1 | C2 | H11 | 0.3° | 0.1° |
CL | C1 | C12 | H15 | 0.2° | 0.6° |
C1 | C12 | C11 | H15 | 180.0° | 179.4° |
C1 | C12 | C11 | BR | 180.0° | 179.9° |
C12 | C1 | C2 | H11 | 179.8° | 179.5° |
BR | C11 | C12 | H15 | 0.0° | 0.6° |
H1 | N1 | C6 | H5 | 85.5° | 156.0° |
H2 | N3 | C10 | H10 | 180.0° | 180.0° |
H5 | C6 | C7 | H6 | 83.6° | 35.8° |
H5 | C6 | C7 | H7 | 38.8° | 158.8° |
H5 | C6 | C9 | H13 | 40.7° | 160.0° |
H5 | C6 | C9 | H14 | 81.3° | 37.7° |
H6 | C7 | C8 | H8 | 23.2° | 21.1° |
H6 | C7 | C8 | H9 | 98.0° | 100.1° |
H7 | C7 | C8 | H8 | 145.6° | 144.3° |
H7 | C7 | C8 | H9 | 24.4° | 23.2° |
H11 | C2 | C3 | H12 | 0.5° | 0.2° |