T8M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C | sing | 1.51Å | 1.52Å | |
O | C1 | doub | 1.21Å | 1.23Å | |
C1 | N | sing | 1.35Å | 1.35Å | |
N | C2 | sing | 1.47Å | 1.46Å | |
C3 | C2 | sing | 1.53Å | 1.51Å | |
N1 | C3 | sing | 1.47Å | 1.47Å | |
N1 | C4 | sing | 1.47Å | 1.47Å | |
C4 | C5 | sing | 1.51Å | 1.49Å | |
C5 | C6 | doub | 1.33Å | 1.40Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
C8 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
S | C8 | sing | 1.76Å | 1.70Å | Aromatic |
C5 | S | sing | 1.76Å | 1.72Å | Aromatic |
C9 | N1 | sing | 1.47Å | 1.47Å | |
C10 | C9 | sing | 1.53Å | 1.51Å | |
N | C10 | sing | 1.47Å | 1.46Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.08Å | 1.08Å | |
C7 | H10 | sing | 1.08Å | 1.08Å | |
C8 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H15 | 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 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H13 | 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 | 120.4° | 120.0° |
C | C1 | N | 118.5° | 120.0° |
C1 | C | H | 109.5° | 109.5° |
C1 | C | H2 | 109.4° | 109.4° |
C1 | C | H1 | 109.5° | 109.5° |
O | C1 | N | 121.0° | 120.0° |
C1 | N | C2 | 126.7° | 120.9° |
C1 | N | C10 | 122.6° | 120.9° |
N | C2 | C3 | 108.6° | 108.5° |
C2 | N | C10 | 110.6° | 118.2° |
N | C2 | H4 | 109.7° | 109.6° |
N | C2 | H3 | 109.7° | 109.7° |
C2 | C3 | N1 | 111.5° | 109.3° |
C3 | C2 | H4 | 109.7° | 109.6° |
C3 | C2 | H3 | 109.7° | 109.8° |
C2 | C3 | H6 | 109.0° | 109.5° |
C2 | C3 | H5 | 109.0° | 109.5° |
C3 | N1 | C4 | 109.9° | 111.0° |
C3 | N1 | C9 | 109.7° | 111.3° |
N1 | C3 | H6 | 109.0° | 109.5° |
N1 | C3 | H5 | 109.0° | 109.5° |
N1 | C4 | C5 | 113.6° | 109.4° |
C4 | N1 | C9 | 109.2° | 111.0° |
N1 | C4 | H7 | 108.4° | 109.5° |
N1 | C4 | H8 | 108.4° | 109.5° |
C4 | C5 | C6 | 128.5° | 125.2° |
C4 | C5 | S | 121.0° | 125.2° |
C5 | C4 | H7 | 108.4° | 109.4° |
C5 | C4 | H8 | 108.4° | 109.5° |
C5 | C6 | C7 | 111.2° | 114.9° |
C6 | C5 | S | 110.6° | 109.6° |
C5 | C6 | H9 | 124.4° | 122.5° |
C6 | C7 | C8 | 112.5° | 114.9° |
C7 | C6 | H9 | 124.4° | 122.6° |
C6 | C7 | H10 | 123.8° | 122.5° |
C7 | C8 | S | 111.8° | 109.6° |
C8 | C7 | H10 | 123.7° | 122.5° |
C7 | C8 | H11 | 124.1° | 125.2° |
C8 | S | C5 | 91.8° | 90.9° |
S | C8 | H11 | 124.1° | 125.2° |
N1 | C9 | C10 | 111.4° | 109.4° |
N1 | C9 | H13 | 109.0° | 109.5° |
N1 | C9 | H12 | 109.0° | 109.5° |
C9 | C10 | N | 108.9° | 108.5° |
C9 | C10 | H15 | 109.6° | 109.7° |
C9 | C10 | H14 | 109.6° | 109.7° |
C10 | C9 | H13 | 109.0° | 109.5° |
C10 | C9 | H12 | 109.0° | 109.5° |
N | C10 | H15 | 109.6° | 109.6° |
N | C10 | H14 | 109.6° | 109.8° |
H7 | C4 | H8 | 109.5° | 109.5° |
H15 | C10 | H14 | 109.4° | 109.6° |
H | C | H2 | 109.5° | 109.5° |
H | C | H1 | 109.4° | 109.5° |
H2 | C | H1 | 109.5° | 109.5° |
H4 | C2 | H3 | 109.5° | 109.6° |
H6 | C3 | H5 | 109.5° | 109.5° |
H13 | 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 | 176.0° | 180.0° |
C | C1 | N | C2 | 9.7° | 180.0° |
C | C1 | N | C10 | 166.1° | 0.0° |
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 | 174.2° | 0.0° |
O | C1 | N | C10 | 10.0° | 180.0° |
O | C1 | C | H | 0.0° | 0.0° |
O | C1 | C | H2 | 120.0° | 120.0° |
O | C1 | C | H1 | 120.0° | 120.0° |
C1 | N | C2 | C10 | 176.2° | 180.0° |
C1 | N | C2 | C3 | 115.5° | 128.8° |
C1 | N | C10 | C9 | 115.7° | 128.9° |
C1 | N | C10 | H15 | 4.2° | 111.5° |
C1 | N | C10 | H14 | 124.3° | 9.0° |
N | C1 | C | H | 176.1° | 180.0° |
N | C1 | C | H2 | 63.8° | 60.0° |
N | C1 | C | H1 | 56.2° | 60.0° |
C1 | N | C2 | H4 | 4.4° | 9.2° |
C1 | N | C2 | H3 | 124.6° | 111.2° |
N | C2 | C3 | H4 | 119.9° | 119.7° |
N | C2 | C3 | H3 | 119.9° | 119.9° |
N | C2 | C3 | N1 | 58.4° | 53.8° |
C2 | N | C10 | C9 | 60.6° | 51.2° |
C2 | N | C10 | H15 | 179.4° | 68.5° |
C2 | N | C10 | H14 | 59.3° | 171.0° |
N | C2 | H4 | H3 | 120.4° | 120.4° |
N | C2 | C3 | H6 | 61.9° | 173.8° |
N | C2 | C3 | H5 | 178.7° | 66.1° |
C2 | C3 | N1 | H6 | 120.3° | 120.0° |
C2 | C3 | N1 | H5 | 120.3° | 120.0° |
C2 | C3 | N1 | C4 | 176.2° | 172.7° |
C2 | C3 | N1 | C9 | 56.2° | 63.1° |
C3 | C2 | N | C10 | 60.7° | 51.2° |
C3 | C2 | H4 | H3 | 120.4° | 120.6° |
C2 | C3 | H6 | H5 | 119.1° | 120.1° |
C3 | N1 | C4 | C9 | 120.4° | 124.3° |
C3 | N1 | C4 | C5 | 49.9° | 170.0° |
C3 | N1 | C9 | C10 | 55.9° | 63.1° |
C3 | N1 | C4 | H7 | 170.5° | 70.0° |
C3 | N1 | C4 | H8 | 70.7° | 50.0° |
N1 | C3 | C2 | H4 | 178.3° | 173.5° |
N1 | C3 | C2 | H3 | 61.5° | 66.0° |
N1 | C3 | H6 | H5 | 119.1° | 120.1° |
C3 | N1 | C9 | H13 | 64.4° | 56.9° |
C3 | N1 | C9 | H12 | 176.1° | 176.9° |
N1 | C4 | C5 | H7 | 120.6° | 120.0° |
N1 | C4 | C5 | H8 | 120.6° | 120.0° |
N1 | C4 | C5 | C6 | 103.1° | 90.0° |
N1 | C4 | C5 | S | 77.2° | 90.3° |
C4 | N1 | C9 | C10 | 176.4° | 172.7° |
N1 | C4 | H7 | H8 | 118.1° | 120.0° |
C4 | N1 | C3 | H6 | 55.9° | 52.8° |
C4 | N1 | C3 | H5 | 63.5° | 67.3° |
C4 | N1 | C9 | H13 | 56.1° | 67.3° |
C4 | N1 | C9 | H12 | 63.4° | 52.8° |
C4 | C5 | C6 | S | 179.7° | 179.7° |
C4 | C5 | C6 | C7 | 179.1° | 180.0° |
C4 | C5 | S | C8 | 173.4° | 180.0° |
C5 | C4 | N1 | C9 | 170.3° | 65.7° |
C5 | C4 | H7 | H8 | 118.1° | 120.0° |
C4 | C5 | C6 | H9 | 0.9° | 0.1° |
C5 | C6 | C7 | H9 | 180.0° | 179.9° |
C5 | C6 | C7 | C8 | 10.5° | 0.0° |
C6 | C5 | S | C8 | 6.9° | 0.3° |
C6 | C5 | C4 | H7 | 136.3° | 29.9° |
C6 | C5 | C4 | H8 | 17.6° | 149.9° |
C5 | C6 | C7 | H10 | 169.5° | 179.9° |
C6 | C7 | C8 | H10 | 180.0° | 180.0° |
C6 | C7 | C8 | S | 15.8° | 0.2° |
C7 | C6 | C5 | S | 0.6° | 0.3° |
C6 | C7 | C8 | H11 | 164.2° | 179.9° |
C7 | C8 | S | H11 | 180.0° | 179.9° |
C7 | C8 | S | C5 | 13.1° | 0.3° |
C8 | C7 | C6 | H9 | 169.5° | 179.9° |
S | C8 | C7 | H10 | 164.2° | 179.8° |
S | C5 | C4 | H7 | 43.4° | 149.7° |
S | C5 | C4 | H8 | 162.1° | 29.7° |
S | C5 | C6 | H9 | 179.4° | 179.8° |
C5 | S | C8 | H11 | 166.9° | 179.8° |
N1 | C9 | C10 | H13 | 120.3° | 120.0° |
N1 | C9 | C10 | H12 | 120.3° | 120.0° |
N1 | C9 | C10 | N | 58.1° | 53.8° |
C9 | N1 | C4 | H7 | 69.1° | 54.3° |
C9 | N1 | C4 | H8 | 49.7° | 174.3° |
N1 | C9 | C10 | H15 | 178.1° | 65.8° |
N1 | C9 | C10 | H14 | 61.8° | 173.7° |
C9 | N1 | C3 | H6 | 64.2° | 176.9° |
C9 | N1 | C3 | H5 | 176.4° | 56.9° |
N1 | C9 | H13 | H12 | 119.1° | 120.1° |
C9 | C10 | N | H15 | 119.9° | 119.7° |
C9 | C10 | N | H14 | 119.9° | 119.8° |
C9 | C10 | H15 | H14 | 120.3° | 120.5° |
C10 | C9 | H13 | H12 | 119.1° | 120.0° |
N | C10 | H15 | H14 | 120.3° | 120.6° |
C10 | N | C2 | H4 | 179.4° | 170.9° |
C10 | N | C2 | H3 | 59.2° | 68.8° |
N | C10 | C9 | H13 | 62.2° | 66.2° |
N | C10 | C9 | H12 | 178.4° | 173.8° |
H9 | C6 | C7 | H10 | 10.5° | 0.0° |
H10 | C7 | C8 | H11 | 15.8° | 0.1° |
H15 | C10 | C9 | H13 | 57.8° | 174.2° |
H15 | C10 | C9 | H12 | 61.7° | 54.2° |
H14 | C10 | C9 | H13 | 177.9° | 53.7° |
H14 | C10 | C9 | H12 | 58.5° | 66.3° |
H | C | H2 | H1 | 120.0° | 120.1° |
H4 | C2 | C3 | H6 | 58.0° | 66.5° |
H4 | C2 | C3 | H5 | 61.4° | 53.6° |
H3 | C2 | C3 | H6 | 178.2° | 53.9° |
H3 | C2 | C3 | H5 | 58.8° | 174.0° |