T4J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C | sing | 1.51Å | 1.49Å | |
C1 | O | doub | 1.21Å | 1.22Å | |
N | C1 | sing | 1.35Å | 1.33Å | |
C2 | N | sing | 1.40Å | 1.40Å | |
C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
C7 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C6 | sing | 1.48Å | 1.50Å | |
O1 | C8 | doub | 1.22Å | 1.23Å | |
C8 | N1 | sing | 1.35Å | 1.34Å | |
N1 | C9 | sing | 1.46Å | 1.47Å | |
C10 | C9 | sing | 1.53Å | 1.51Å | |
S | C10 | sing | 1.82Å | 1.80Å | |
C11 | S | sing | 1.82Å | 1.80Å | |
C12 | C11 | sing | 1.53Å | 1.51Å | |
N1 | C12 | sing | 1.46Å | 1.47Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
N | H2 | sing | 0.97Å | 1.00Å | |
C | H | sing | 1.09Å | 1.10Å | |
C | H15 | sing | 1.09Å | 1.10Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | O | 123.4° | 120.0° |
C | C1 | N | 110.3° | 120.0° |
C1 | C | H | 109.5° | 109.5° |
C1 | C | H15 | 109.5° | 109.5° |
C1 | C | H1 | 109.5° | 109.5° |
O | C1 | N | 126.4° | 120.0° |
C1 | N | C2 | 127.3° | 120.0° |
C1 | N | H2 | 116.4° | 120.0° |
N | C2 | C3 | 117.5° | 120.0° |
N | C2 | C7 | 121.5° | 120.0° |
C2 | N | H2 | 116.3° | 119.9° |
C2 | C3 | C4 | 119.4° | 120.2° |
C3 | C2 | C7 | 120.9° | 120.0° |
C2 | C3 | H3 | 120.3° | 119.9° |
C3 | C4 | C5 | 120.3° | 120.2° |
C3 | C4 | H4 | 119.8° | 119.9° |
C4 | C3 | H3 | 120.3° | 119.9° |
C4 | C5 | C6 | 120.6° | 120.0° |
C5 | C4 | H4 | 119.8° | 119.9° |
C4 | C5 | H5 | 119.7° | 120.0° |
C5 | C6 | C7 | 119.5° | 119.8° |
C5 | C6 | C8 | 120.8° | 120.1° |
C6 | C5 | H5 | 119.7° | 120.1° |
C6 | C7 | C2 | 119.2° | 119.8° |
C7 | C6 | C8 | 119.6° | 120.1° |
C6 | C7 | H6 | 120.4° | 120.1° |
C2 | C7 | H6 | 120.4° | 120.1° |
C6 | C8 | O1 | 119.0° | 120.0° |
C6 | C8 | N1 | 118.4° | 120.0° |
O1 | C8 | N1 | 122.6° | 120.0° |
C8 | N1 | C9 | 123.7° | 119.6° |
C8 | N1 | C12 | 122.9° | 119.6° |
N1 | C9 | C10 | 110.8° | 109.5° |
C9 | N1 | C12 | 113.3° | 120.7° |
N1 | C9 | H7 | 109.1° | 109.5° |
N1 | C9 | H8 | 109.2° | 109.5° |
C9 | C10 | S | 112.3° | 108.8° |
C9 | C10 | H9 | 108.8° | 109.6° |
C9 | C10 | H10 | 108.8° | 109.5° |
C10 | C9 | H7 | 109.2° | 109.4° |
C10 | C9 | H8 | 109.1° | 109.5° |
C10 | S | C11 | 96.2° | 102.3° |
S | C10 | H9 | 108.7° | 109.6° |
S | C10 | H10 | 108.8° | 109.8° |
S | C11 | C12 | 112.6° | 108.8° |
S | C11 | H11 | 108.7° | 109.6° |
S | C11 | H12 | 108.7° | 109.6° |
C11 | C12 | N1 | 111.0° | 109.5° |
C12 | C11 | H11 | 108.7° | 109.6° |
C12 | C11 | H12 | 108.7° | 109.7° |
C11 | C12 | H13 | 109.1° | 109.5° |
C11 | C12 | H14 | 109.1° | 109.4° |
N1 | C12 | H13 | 109.1° | 109.5° |
N1 | C12 | H14 | 109.1° | 109.5° |
H9 | C10 | H10 | 109.5° | 109.6° |
H | C | H15 | 109.5° | 109.4° |
H | C | H1 | 109.4° | 109.5° |
H15 | C | H1 | 109.5° | 109.5° |
H11 | C11 | H12 | 109.5° | 109.6° |
H13 | C12 | H14 | 109.5° | 109.5° |
H7 | C9 | H8 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | O | N | 179.6° | 179.9° |
C | C1 | N | C2 | 156.3° | 174.9° |
C | C1 | N | H2 | 23.7° | 5.2° |
C1 | C | H | H15 | 120.0° | 120.0° |
C1 | C | H | H1 | 120.0° | 120.0° |
C1 | C | H15 | H1 | 120.0° | 120.0° |
O | C1 | N | C2 | 23.3° | 5.1° |
O | C1 | N | H2 | 156.6° | 174.9° |
O | C1 | C | H | 0.0° | 89.9° |
O | C1 | C | H15 | 120.0° | 30.0° |
O | C1 | C | H1 | 120.0° | 150.1° |
C1 | N | C2 | H2 | 180.0° | 179.9° |
C1 | N | C2 | C3 | 128.3° | 153.2° |
C1 | N | C2 | C7 | 50.0° | 26.9° |
N | C1 | C | H | 179.7° | 90.0° |
N | C1 | C | H15 | 60.3° | 150.0° |
N | C1 | C | H1 | 59.7° | 30.0° |
N | C2 | C3 | C7 | 178.2° | 179.9° |
N | C2 | C3 | C4 | 178.9° | 180.0° |
N | C2 | C7 | C6 | 179.5° | 180.0° |
N | C2 | C7 | H6 | 0.6° | 0.1° |
N | C2 | C3 | H3 | 1.1° | 0.3° |
C2 | C3 | C4 | H3 | 180.0° | 179.7° |
C2 | C3 | C4 | C5 | 0.0° | 0.0° |
C3 | C2 | C7 | C6 | 1.3° | 0.1° |
C2 | C3 | C4 | H4 | 179.9° | 179.7° |
C3 | C2 | C7 | H6 | 178.7° | 180.0° |
C3 | C2 | N | H2 | 51.7° | 26.7° |
C3 | C4 | C5 | H4 | 180.0° | 179.7° |
C3 | C4 | C5 | C6 | 0.1° | 0.0° |
C4 | C3 | C2 | C7 | 0.7° | 0.1° |
C3 | C4 | C5 | H5 | 179.9° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 0.7° | 0.0° |
C4 | C5 | C6 | C8 | 179.4° | 180.0° |
C5 | C4 | C3 | H3 | 180.0° | 179.7° |
C5 | C6 | C7 | C8 | 178.7° | 179.9° |
C5 | C6 | C7 | C2 | 1.3° | 0.1° |
C5 | C6 | C8 | O1 | 99.8° | 145.0° |
C5 | C6 | C8 | N1 | 81.3° | 34.9° |
C6 | C5 | C4 | H4 | 179.9° | 179.7° |
C5 | C6 | C7 | H6 | 178.7° | 180.0° |
C6 | C7 | C2 | H6 | 180.0° | 179.9° |
C7 | C6 | C8 | O1 | 81.6° | 35.0° |
C7 | C6 | C8 | N1 | 97.3° | 145.1° |
C7 | C6 | C5 | H5 | 179.3° | 180.0° |
C2 | C7 | C6 | C8 | 180.0° | 180.0° |
C7 | C2 | N | H2 | 130.1° | 153.2° |
C7 | C2 | C3 | H3 | 179.3° | 179.7° |
C6 | C8 | O1 | N1 | 178.9° | 179.9° |
C6 | C8 | N1 | C9 | 5.2° | 4.9° |
C6 | C8 | N1 | C12 | 177.4° | 175.4° |
C8 | C6 | C5 | H5 | 0.6° | 0.0° |
C8 | C6 | C7 | H6 | 0.0° | 0.1° |
O1 | C8 | N1 | C9 | 173.7° | 175.2° |
O1 | C8 | N1 | C12 | 3.7° | 4.5° |
C8 | N1 | C9 | C12 | 177.6° | 179.6° |
C8 | N1 | C9 | C10 | 117.9° | 115.2° |
C8 | N1 | C12 | C11 | 118.4° | 115.2° |
C8 | N1 | C12 | H13 | 1.8° | 4.8° |
C8 | N1 | C12 | H14 | 121.3° | 124.8° |
C8 | N1 | C9 | H7 | 2.3° | 124.8° |
C8 | N1 | C9 | H8 | 121.9° | 4.7° |
N1 | C9 | C10 | H7 | 120.2° | 120.0° |
N1 | C9 | C10 | H8 | 120.2° | 120.0° |
N1 | C9 | C10 | S | 63.3° | 57.7° |
C9 | N1 | C12 | C11 | 63.9° | 65.1° |
N1 | C9 | C10 | H9 | 57.1° | 177.4° |
N1 | C9 | C10 | H10 | 176.3° | 62.2° |
C9 | N1 | C12 | H13 | 175.8° | 174.9° |
C9 | N1 | C12 | H14 | 56.3° | 54.8° |
N1 | C9 | H7 | H8 | 119.4° | 120.0° |
C9 | C10 | S | H9 | 120.4° | 119.7° |
C9 | C10 | S | H10 | 120.4° | 119.8° |
C9 | C10 | S | C11 | 54.7° | 54.6° |
C10 | C9 | N1 | C12 | 64.5° | 65.1° |
C9 | C10 | H9 | H10 | 118.7° | 120.2° |
C10 | C9 | H7 | H8 | 119.4° | 120.0° |
C10 | S | C11 | C12 | 54.2° | 54.6° |
S | C10 | H9 | H10 | 118.7° | 120.5° |
C10 | S | C11 | H11 | 66.3° | 65.2° |
C10 | S | C11 | H12 | 174.7° | 174.5° |
S | C10 | C9 | H7 | 176.5° | 62.3° |
S | C10 | C9 | H8 | 56.9° | 177.7° |
S | C11 | C12 | H11 | 120.5° | 119.8° |
S | C11 | C12 | H12 | 120.5° | 119.8° |
S | C11 | C12 | N1 | 62.2° | 57.7° |
C11 | S | C10 | H9 | 65.8° | 174.3° |
C11 | S | C10 | H10 | 175.1° | 65.2° |
S | C11 | H11 | H12 | 118.5° | 120.3° |
S | C11 | C12 | H13 | 177.5° | 177.7° |
S | C11 | C12 | H14 | 58.0° | 62.3° |
C11 | C12 | N1 | H13 | 120.2° | 120.0° |
C11 | C12 | N1 | H14 | 120.2° | 119.9° |
C12 | C11 | H11 | H12 | 118.6° | 120.4° |
C11 | C12 | H13 | H14 | 119.3° | 120.0° |
N1 | C12 | C11 | H11 | 58.2° | 62.2° |
N1 | C12 | C11 | H12 | 177.3° | 177.5° |
N1 | C12 | H13 | H14 | 119.3° | 120.0° |
C12 | N1 | C9 | H7 | 175.3° | 54.8° |
C12 | N1 | C9 | H8 | 55.7° | 174.9° |
H4 | C4 | C5 | H5 | 0.1° | 0.3° |
H4 | C4 | C3 | H3 | 0.1° | 0.0° |
H9 | C10 | C9 | H7 | 63.1° | 57.4° |
H9 | C10 | C9 | H8 | 177.3° | 62.6° |
H10 | C10 | C9 | H7 | 56.1° | 177.7° |
H10 | C10 | C9 | H8 | 63.5° | 57.7° |
H | C | H15 | H1 | 120.0° | 120.0° |
H11 | C11 | C12 | H13 | 62.0° | 57.9° |
H11 | C11 | C12 | H14 | 178.4° | 177.9° |
H12 | C11 | C12 | H13 | 57.0° | 62.5° |
H12 | C11 | C12 | H14 | 62.5° | 57.5° |