T84
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 | 1.46Å | |
C4 | C5 | sing | 1.51Å | 1.51Å | |
C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
C7 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
S | C7 | sing | 1.76Å | 1.69Å | Aromatic |
C8 | S | sing | 1.76Å | 1.70Å | Aromatic |
C5 | C8 | doub | 1.33Å | 1.39Å | 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 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H15 | 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 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | O | 119.8° | 120.0° |
C | C1 | N | 119.2° | 120.0° |
C1 | C | H | 109.5° | 109.5° |
C1 | C | H2 | 109.5° | 109.5° |
C1 | C | H1 | 109.4° | 109.5° |
O | C1 | N | 121.0° | 120.0° |
C1 | N | C2 | 123.3° | 120.9° |
C1 | N | C10 | 126.0° | 120.8° |
N | C2 | C3 | 110.0° | 108.5° |
C2 | N | C10 | 110.7° | 118.2° |
N | C2 | H3 | 109.3° | 109.7° |
N | C2 | H4 | 109.4° | 109.7° |
C2 | C3 | N1 | 111.6° | 109.4° |
C3 | C2 | H3 | 109.4° | 109.6° |
C3 | C2 | H4 | 109.3° | 109.8° |
C2 | C3 | H5 | 109.0° | 109.5° |
C2 | C3 | H6 | 108.9° | 109.5° |
C3 | N1 | C4 | 110.5° | 111.0° |
C3 | N1 | C9 | 109.1° | 111.2° |
N1 | C3 | H5 | 108.9° | 109.5° |
N1 | C3 | H6 | 109.0° | 109.4° |
N1 | C4 | C5 | 112.3° | 109.5° |
C4 | N1 | C9 | 111.2° | 111.0° |
N1 | C4 | H7 | 108.8° | 109.5° |
N1 | C4 | H8 | 108.8° | 109.4° |
C4 | C5 | C6 | 126.1° | 122.6° |
C4 | C5 | C8 | 124.0° | 122.5° |
C5 | C4 | H7 | 108.8° | 109.5° |
C5 | C4 | H8 | 108.8° | 109.5° |
C5 | C6 | C7 | 113.8° | 115.0° |
C6 | C5 | C8 | 109.8° | 114.9° |
C5 | C6 | H9 | 123.1° | 122.5° |
C6 | C7 | S | 111.3° | 109.6° |
C7 | C6 | H9 | 123.1° | 122.6° |
C6 | C7 | H10 | 124.3° | 125.3° |
C7 | S | C8 | 92.7° | 91.0° |
S | C7 | H10 | 124.3° | 125.2° |
S | C8 | C5 | 111.3° | 109.6° |
S | C8 | H11 | 124.4° | 125.2° |
C5 | C8 | H11 | 124.4° | 125.2° |
N1 | C9 | C10 | 111.3° | 109.3° |
N1 | C9 | H12 | 109.0° | 109.4° |
N1 | C9 | H13 | 109.0° | 109.5° |
C9 | C10 | N | 109.6° | 108.5° |
C9 | C10 | H14 | 109.5° | 109.6° |
C9 | C10 | H15 | 109.4° | 109.6° |
C10 | C9 | H12 | 109.0° | 109.5° |
C10 | C9 | H13 | 109.0° | 109.5° |
N | C10 | H14 | 109.4° | 109.7° |
N | C10 | H15 | 109.5° | 109.8° |
H7 | C4 | H8 | 109.5° | 109.5° |
H14 | C10 | H15 | 109.5° | 109.6° |
H | C | H2 | 109.4° | 109.5° |
H | C | H1 | 109.5° | 109.5° |
H2 | C | H1 | 109.5° | 109.5° |
H3 | C2 | H4 | 109.5° | 109.6° |
H5 | C3 | H6 | 109.4° | 109.5° |
H12 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | O | N | 178.8° | 180.0° |
C | C1 | N | C2 | 170.6° | 180.0° |
C | C1 | N | C10 | 7.4° | 0.0° |
C1 | C | H | H2 | 120.0° | 120.0° |
C1 | C | H | H1 | 120.0° | 120.0° |
C1 | C | H2 | H1 | 120.0° | 120.0° |
O | C1 | N | C2 | 8.2° | 0.0° |
O | C1 | N | C10 | 173.8° | 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 | 178.3° | 180.0° |
C1 | N | C2 | C3 | 120.4° | 128.8° |
C1 | N | C10 | C9 | 119.6° | 128.8° |
C1 | N | C10 | H14 | 120.4° | 9.1° |
C1 | N | C10 | H15 | 0.4° | 111.4° |
N | C1 | C | H | 178.9° | 180.0° |
N | C1 | C | H2 | 61.2° | 60.0° |
N | C1 | C | H1 | 58.9° | 60.0° |
C1 | N | C2 | H3 | 119.6° | 111.5° |
C1 | N | C2 | H4 | 0.3° | 8.9° |
N | C2 | C3 | H3 | 120.1° | 119.7° |
N | C2 | C3 | H4 | 120.1° | 119.8° |
N | C2 | C3 | N1 | 57.2° | 53.9° |
C2 | N | C10 | C9 | 58.6° | 51.2° |
C2 | N | C10 | H14 | 61.4° | 170.9° |
C2 | N | C10 | H15 | 178.6° | 68.5° |
N | C2 | H3 | H4 | 119.8° | 120.4° |
N | C2 | C3 | H5 | 177.6° | 66.1° |
N | C2 | C3 | H6 | 63.1° | 173.8° |
C2 | C3 | N1 | H5 | 120.3° | 120.0° |
C2 | C3 | N1 | H6 | 120.3° | 120.0° |
C2 | C3 | N1 | C4 | 179.1° | 172.7° |
C2 | C3 | N1 | C9 | 56.5° | 63.1° |
C3 | C2 | N | C10 | 57.9° | 51.2° |
C3 | C2 | H3 | H4 | 119.8° | 120.6° |
C2 | C3 | H5 | H6 | 119.0° | 120.1° |
C3 | N1 | C4 | C9 | 121.3° | 124.3° |
C3 | N1 | C4 | C5 | 170.8° | 170.0° |
C3 | N1 | C9 | C10 | 57.3° | 63.1° |
C3 | N1 | C4 | H7 | 68.8° | 50.0° |
C3 | N1 | C4 | H8 | 50.4° | 70.0° |
N1 | C3 | C2 | H3 | 62.8° | 65.9° |
N1 | C3 | C2 | H4 | 177.3° | 173.7° |
N1 | C3 | H5 | H6 | 119.0° | 120.0° |
C3 | N1 | C9 | H12 | 177.6° | 177.0° |
C3 | N1 | C9 | H13 | 63.0° | 56.9° |
N1 | C4 | C5 | H7 | 120.4° | 120.0° |
N1 | C4 | C5 | H8 | 120.4° | 120.0° |
N1 | C4 | C5 | C6 | 93.6° | 90.0° |
N1 | C4 | C5 | C8 | 84.0° | 90.3° |
C4 | N1 | C9 | C10 | 179.4° | 172.7° |
N1 | C4 | H7 | H8 | 118.7° | 120.0° |
C4 | N1 | C3 | H5 | 60.6° | 67.3° |
C4 | N1 | C3 | H6 | 58.7° | 52.8° |
C4 | N1 | C9 | H12 | 60.3° | 52.8° |
C4 | N1 | C9 | H13 | 59.1° | 67.3° |
C4 | C5 | C6 | C8 | 177.9° | 179.7° |
C4 | C5 | C6 | C7 | 170.9° | 180.0° |
C4 | C5 | C8 | S | 167.4° | 179.9° |
C5 | C4 | N1 | C9 | 49.5° | 65.7° |
C5 | C4 | H7 | H8 | 118.7° | 120.0° |
C4 | C5 | C6 | H9 | 9.1° | 0.0° |
C4 | C5 | C8 | H11 | 12.6° | 0.1° |
C5 | C6 | C7 | H9 | 180.0° | 180.0° |
C5 | C6 | C7 | S | 0.2° | 0.0° |
C6 | C5 | C8 | S | 10.6° | 0.4° |
C6 | C5 | C4 | H7 | 146.0° | 30.0° |
C6 | C5 | C4 | H8 | 26.8° | 150.0° |
C5 | C6 | C7 | H10 | 179.8° | 180.0° |
C6 | C5 | C8 | H11 | 169.4° | 179.8° |
C6 | C7 | S | H10 | 180.0° | 180.0° |
C6 | C7 | S | C8 | 5.1° | 0.2° |
C7 | C6 | C5 | C8 | 7.0° | 0.2° |
C7 | S | C8 | C5 | 9.1° | 0.3° |
S | C7 | C6 | H9 | 179.7° | 180.0° |
C7 | S | C8 | H11 | 170.8° | 179.8° |
S | C8 | C5 | H11 | 180.0° | 179.8° |
C8 | S | C7 | H10 | 174.9° | 179.9° |
C8 | C5 | C4 | H7 | 36.4° | 149.7° |
C8 | C5 | C4 | H8 | 155.6° | 29.7° |
C8 | C5 | C6 | H9 | 173.0° | 179.7° |
N1 | C9 | C10 | H12 | 120.3° | 119.9° |
N1 | C9 | C10 | H13 | 120.3° | 120.0° |
N1 | C9 | C10 | N | 58.7° | 53.9° |
C9 | N1 | C4 | H7 | 169.9° | 174.3° |
C9 | N1 | C4 | H8 | 71.0° | 54.3° |
N1 | C9 | C10 | H14 | 61.3° | 173.6° |
N1 | C9 | C10 | H15 | 178.7° | 66.1° |
C9 | N1 | C3 | H5 | 176.9° | 56.8° |
C9 | N1 | C3 | H6 | 63.8° | 176.9° |
N1 | C9 | H12 | H13 | 119.1° | 120.1° |
C9 | C10 | N | H14 | 120.0° | 119.7° |
C9 | C10 | N | H15 | 120.0° | 119.8° |
C9 | C10 | H14 | H15 | 120.0° | 120.3° |
C10 | C9 | H12 | H13 | 119.2° | 120.1° |
N | C10 | H14 | H15 | 120.0° | 120.7° |
C10 | N | C2 | H3 | 62.1° | 68.5° |
C10 | N | C2 | H4 | 178.0° | 171.1° |
N | C10 | C9 | H12 | 179.0° | 173.8° |
N | C10 | C9 | H13 | 61.6° | 66.1° |
H9 | C6 | C7 | H10 | 0.2° | 0.1° |
H14 | C10 | C9 | H12 | 59.0° | 66.5° |
H14 | C10 | C9 | H13 | 178.5° | 53.6° |
H15 | C10 | C9 | H12 | 61.0° | 53.8° |
H15 | C10 | C9 | H13 | 58.5° | 174.0° |
H | C | H2 | H1 | 120.0° | 120.0° |
H3 | C2 | C3 | H5 | 57.5° | 174.2° |
H3 | C2 | C3 | H6 | 176.8° | 54.1° |
H4 | C2 | C3 | H5 | 62.3° | 53.7° |
H4 | C2 | C3 | H6 | 57.0° | 66.4° |