T6Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C | sing | 1.51Å | 1.52Å | |
C1 | O | doub | 1.21Å | 1.23Å | |
N | C1 | sing | 1.35Å | 1.35Å | |
C2 | N | sing | 1.47Å | 1.46Å | |
C3 | C2 | sing | 1.53Å | 1.51Å | |
N1 | C3 | sing | 1.47Å | 1.47Å | |
C4 | N1 | sing | 1.47Å | 1.47Å | |
C5 | C4 | sing | 1.51Å | 1.50Å | |
C6 | C5 | doub | 1.33Å | 1.39Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | C7 | doub | 1.33Å | 1.39Å | Aromatic |
CL | C8 | sing | 1.74Å | 1.72Å | |
C8 | S | sing | 1.76Å | 1.72Å | Aromatic |
S | C5 | sing | 1.76Å | 1.73Å | Aromatic |
N1 | C9 | sing | 1.47Å | 1.47Å | |
C9 | C10 | sing | 1.53Å | 1.51Å | |
C10 | N | sing | 1.47Å | 1.47Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.08Å | 1.08Å | |
C7 | H10 | sing | 1.08Å | 1.08Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
C | H | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | O | 119.6° | 120.0° |
C | C1 | N | 118.8° | 120.0° |
C1 | C | H | 109.5° | 109.5° |
C1 | C | H2 | 109.5° | 109.4° |
C1 | C | H1 | 109.5° | 109.5° |
O | C1 | N | 121.5° | 120.0° |
C1 | N | C2 | 122.5° | 120.9° |
C1 | N | C10 | 126.4° | 120.9° |
N | C2 | C3 | 109.3° | 108.5° |
C2 | N | C10 | 111.1° | 118.2° |
N | C2 | H3 | 109.5° | 109.6° |
N | C2 | H4 | 109.5° | 109.6° |
C2 | C3 | N1 | 110.9° | 109.3° |
C3 | C2 | H3 | 109.5° | 109.7° |
C3 | C2 | H4 | 109.5° | 109.8° |
C2 | C3 | H5 | 109.1° | 109.5° |
C2 | C3 | H6 | 109.1° | 109.5° |
C3 | N1 | C4 | 110.8° | 111.0° |
C3 | N1 | C9 | 109.1° | 111.3° |
N1 | C3 | H5 | 109.1° | 109.5° |
N1 | C3 | H6 | 109.1° | 109.5° |
N1 | C4 | C5 | 113.8° | 109.4° |
C4 | N1 | C9 | 111.0° | 111.0° |
N1 | C4 | H8 | 108.4° | 109.5° |
N1 | C4 | H7 | 108.4° | 109.5° |
C4 | C5 | C6 | 127.2° | 125.2° |
C4 | C5 | S | 122.0° | 125.1° |
C5 | C4 | H8 | 108.4° | 109.4° |
C5 | C4 | H7 | 108.4° | 109.5° |
C5 | C6 | C7 | 113.1° | 114.9° |
C6 | C5 | S | 110.8° | 109.7° |
C5 | C6 | H9 | 123.4° | 122.5° |
C6 | C7 | C8 | 111.1° | 114.9° |
C7 | C6 | H9 | 123.4° | 122.6° |
C6 | C7 | H10 | 124.5° | 122.6° |
C7 | C8 | CL | 127.2° | 125.2° |
C7 | C8 | S | 112.4° | 109.6° |
C8 | C7 | H10 | 124.5° | 122.5° |
CL | C8 | S | 120.4° | 125.2° |
C8 | S | C5 | 91.7° | 91.0° |
N1 | C9 | C10 | 111.7° | 109.3° |
N1 | C9 | H11 | 108.9° | 109.5° |
N1 | C9 | H12 | 108.9° | 109.4° |
C9 | C10 | N | 110.4° | 108.6° |
C9 | C10 | H13 | 109.2° | 109.6° |
C9 | C10 | H14 | 109.2° | 109.8° |
C10 | C9 | H11 | 108.9° | 109.6° |
C10 | C9 | H12 | 108.9° | 109.5° |
N | C10 | H13 | 109.3° | 109.6° |
N | C10 | H14 | 109.2° | 109.7° |
H8 | C4 | H7 | 109.5° | 109.5° |
H13 | C10 | H14 | 109.5° | 109.6° |
H | C | H2 | 109.5° | 109.5° |
H | C | H1 | 109.4° | 109.5° |
H2 | C | H1 | 109.5° | 109.4° |
H3 | C2 | H4 | 109.4° | 109.6° |
H5 | C3 | H6 | 109.5° | 109.5° |
H11 | C9 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | O | N | 177.6° | 179.9° |
C | C1 | N | C2 | 174.4° | 0.0° |
C | C1 | N | C10 | 4.1° | 180.0° |
C1 | C | H | H2 | 120.0° | 119.9° |
C1 | C | H | H1 | 120.0° | 120.0° |
C1 | C | H2 | H1 | 120.0° | 120.0° |
O | C1 | N | C2 | 3.1° | 180.0° |
O | C1 | N | C10 | 178.3° | 0.0° |
O | C1 | C | H | 0.0° | 120.0° |
O | C1 | C | H2 | 120.0° | 0.0° |
O | C1 | C | H1 | 120.0° | 119.9° |
C1 | N | C2 | C10 | 178.8° | 180.0° |
C1 | N | C2 | C3 | 120.5° | 128.8° |
C1 | N | C10 | C9 | 122.5° | 128.8° |
C1 | N | C10 | H13 | 117.4° | 9.1° |
C1 | N | C10 | H14 | 2.4° | 111.3° |
N | C1 | C | H | 177.6° | 60.0° |
N | C1 | C | H2 | 62.4° | 180.0° |
N | C1 | C | H1 | 57.6° | 60.0° |
C1 | N | C2 | H3 | 119.5° | 111.4° |
C1 | N | C2 | H4 | 0.5° | 8.9° |
N | C2 | C3 | H3 | 120.0° | 119.7° |
N | C2 | C3 | H4 | 120.0° | 119.8° |
N | C2 | C3 | N1 | 60.0° | 53.8° |
C2 | N | C10 | C9 | 56.2° | 51.2° |
C2 | N | C10 | H13 | 63.9° | 170.9° |
C2 | N | C10 | H14 | 176.3° | 68.7° |
N | C2 | H3 | H4 | 120.1° | 120.3° |
N | C2 | C3 | H5 | 179.7° | 66.1° |
N | C2 | C3 | H6 | 60.2° | 173.8° |
C2 | C3 | N1 | H5 | 120.2° | 119.9° |
C2 | C3 | N1 | H6 | 120.2° | 120.0° |
C2 | C3 | N1 | C4 | 178.7° | 172.8° |
C2 | C3 | N1 | C9 | 58.8° | 63.1° |
C3 | C2 | N | C10 | 58.3° | 51.2° |
C3 | C2 | H3 | H4 | 120.1° | 120.6° |
C2 | C3 | H5 | H6 | 119.3° | 120.1° |
C3 | N1 | C4 | C9 | 121.4° | 124.3° |
C3 | N1 | C4 | C5 | 37.6° | 170.0° |
C3 | N1 | C9 | C10 | 56.5° | 63.1° |
C3 | N1 | C4 | H8 | 83.0° | 50.0° |
C3 | N1 | C4 | H7 | 158.2° | 70.0° |
N1 | C3 | C2 | H3 | 59.9° | 65.9° |
N1 | C3 | C2 | H4 | 180.0° | 173.6° |
N1 | C3 | H5 | H6 | 119.3° | 120.1° |
C3 | N1 | C9 | H11 | 176.9° | 176.9° |
C3 | N1 | C9 | H12 | 63.8° | 56.9° |
N1 | C4 | C5 | H8 | 120.6° | 120.0° |
N1 | C4 | C5 | H7 | 120.6° | 120.0° |
N1 | C4 | C5 | C6 | 111.1° | 90.0° |
N1 | C4 | C5 | S | 68.4° | 90.4° |
C4 | N1 | C9 | C10 | 178.9° | 172.8° |
N1 | C4 | H8 | H7 | 118.0° | 120.0° |
C4 | N1 | C3 | H5 | 58.5° | 67.3° |
C4 | N1 | C3 | H6 | 61.1° | 52.8° |
C4 | N1 | C9 | H11 | 60.7° | 52.8° |
C4 | N1 | C9 | H12 | 58.6° | 67.3° |
C4 | C5 | C6 | S | 179.5° | 179.7° |
C4 | C5 | C6 | C7 | 172.0° | 179.9° |
C4 | C5 | S | C8 | 177.4° | 180.0° |
C5 | C4 | N1 | C9 | 159.0° | 65.7° |
C5 | C4 | H8 | H7 | 118.1° | 120.1° |
C4 | C5 | C6 | H9 | 8.0° | 0.1° |
C5 | C6 | C7 | H9 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 10.8° | 0.0° |
C6 | C5 | S | C8 | 3.1° | 0.4° |
C6 | C5 | C4 | H8 | 9.5° | 29.9° |
C6 | C5 | C4 | H7 | 128.3° | 150.0° |
C5 | C6 | C7 | H10 | 169.2° | 179.9° |
C6 | C7 | C8 | H10 | 180.0° | 179.9° |
C6 | C7 | C8 | CL | 171.0° | 180.0° |
C6 | C7 | C8 | S | 8.3° | 0.3° |
C7 | C6 | C5 | S | 8.5° | 0.3° |
C7 | C8 | CL | S | 179.2° | 179.7° |
C7 | C8 | S | C5 | 3.0° | 0.4° |
C8 | C7 | C6 | H9 | 169.2° | 180.0° |
CL | C8 | S | C5 | 176.2° | 179.9° |
CL | C8 | C7 | H10 | 9.1° | 0.0° |
S | C8 | C7 | H10 | 171.7° | 179.8° |
S | C5 | C4 | H8 | 171.0° | 149.7° |
S | C5 | C4 | H7 | 52.2° | 29.6° |
S | C5 | C6 | H9 | 171.5° | 179.8° |
N1 | C9 | C10 | H11 | 120.3° | 120.0° |
N1 | C9 | C10 | H12 | 120.3° | 119.9° |
N1 | C9 | C10 | N | 55.5° | 53.8° |
C9 | N1 | C4 | H8 | 38.3° | 174.4° |
C9 | N1 | C4 | H7 | 80.4° | 54.3° |
N1 | C9 | C10 | H13 | 64.6° | 173.5° |
N1 | C9 | C10 | H14 | 175.7° | 66.0° |
C9 | N1 | C3 | H5 | 179.0° | 56.8° |
C9 | N1 | C3 | H6 | 61.4° | 176.9° |
N1 | C9 | H11 | H12 | 118.9° | 120.0° |
C9 | C10 | N | H13 | 120.1° | 119.7° |
C9 | C10 | N | H14 | 120.1° | 119.9° |
C9 | C10 | H13 | H14 | 119.5° | 120.5° |
C10 | C9 | H11 | H12 | 119.0° | 120.1° |
N | C10 | H13 | H14 | 119.6° | 120.4° |
C10 | N | C2 | H3 | 61.7° | 68.6° |
C10 | N | C2 | H4 | 178.3° | 171.1° |
N | C10 | C9 | H11 | 175.8° | 173.8° |
N | C10 | C9 | H12 | 64.8° | 66.1° |
H9 | C6 | C7 | H10 | 10.8° | 0.0° |
H13 | C10 | C9 | H11 | 55.7° | 66.5° |
H13 | C10 | C9 | H12 | 175.1° | 53.6° |
H14 | C10 | C9 | H11 | 64.0° | 54.0° |
H14 | C10 | C9 | H12 | 55.3° | 174.1° |
H | C | H2 | H1 | 120.0° | 120.1° |
H3 | C2 | C3 | H5 | 60.3° | 174.2° |
H3 | C2 | C3 | H6 | 179.8° | 54.1° |
H4 | C2 | C3 | H5 | 59.8° | 53.7° |
H4 | C2 | C3 | H6 | 59.8° | 66.4° |