G6L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N3 | C7 | sing | 1.39Å | 1.41Å | |
S | C7 | sing | 1.71Å | 1.60Å | Aromatic |
S | C1 | sing | 1.76Å | 1.59Å | Aromatic |
C10 | C9 | sing | 1.53Å | 1.52Å | |
C7 | N1 | doub | 1.29Å | 1.35Å | Aromatic |
C9 | C8 | sing | 1.53Å | 1.53Å | |
C1 | C3 | sing | 1.51Å | 1.50Å | |
C1 | C2 | doub | 1.34Å | 1.38Å | Aromatic |
C3 | C5 | sing | 1.53Å | 1.55Å | |
N1 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
C2 | C4 | sing | 1.52Å | 1.50Å | |
C5 | N2 | sing | 1.47Å | 1.47Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C8 | N2 | sing | 1.47Å | 1.47Å | |
C4 | C6 | sing | 1.53Å | 1.54Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
N2 | H15 | sing | 1.01Å | 1.00Å | |
N3 | H17 | sing | 0.97Å | 1.00Å | |
N3 | H18 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N3 | C7 | S | 124.2° | 125.0° |
N3 | C7 | N1 | 125.2° | 125.0° |
C7 | N3 | H17 | 109.5° | 120.0° |
C7 | N3 | H18 | 109.5° | 120.1° |
C7 | S | C1 | 96.7° | 90.4° |
S | C7 | N1 | 110.6° | 110.1° |
S | C1 | C3 | 126.1° | 126.1° |
S | C1 | C2 | 108.5° | 108.7° |
C10 | C9 | C8 | 112.9° | 109.5° |
C9 | C10 | H1 | 109.5° | 109.5° |
C9 | C10 | H2 | 109.5° | 109.5° |
C9 | C10 | H3 | 109.4° | 109.5° |
C10 | C9 | H13 | 108.6° | 109.5° |
C10 | C9 | H14 | 108.6° | 109.5° |
C7 | N1 | C2 | 111.3° | 117.6° |
C9 | C8 | N2 | 109.6° | 109.5° |
C9 | C8 | H11 | 109.4° | 109.5° |
C9 | C8 | H12 | 109.4° | 109.5° |
C8 | C9 | H13 | 108.6° | 109.5° |
C8 | C9 | H14 | 108.6° | 109.5° |
C3 | C1 | C2 | 125.3° | 125.2° |
C1 | C3 | C5 | 112.3° | 108.6° |
C1 | C3 | H4 | 108.8° | 109.6° |
C1 | C3 | H5 | 108.8° | 109.6° |
C1 | C2 | N1 | 113.0° | 113.3° |
C1 | C2 | C4 | 122.3° | 122.7° |
C3 | C5 | N2 | 108.5° | 109.6° |
C3 | C5 | C6 | 112.2° | 108.9° |
C5 | C3 | H4 | 108.7° | 109.6° |
C5 | C3 | H5 | 108.8° | 109.6° |
C3 | C5 | H8 | 108.4° | 109.5° |
N1 | C2 | C4 | 124.8° | 124.0° |
C2 | C4 | C6 | 110.3° | 108.7° |
C2 | C4 | H6 | 109.3° | 109.6° |
C2 | C4 | H7 | 109.3° | 109.6° |
N2 | C5 | C6 | 109.8° | 109.6° |
C5 | N2 | C8 | 114.4° | 111.0° |
N2 | C5 | H8 | 109.4° | 109.6° |
C5 | N2 | H15 | 108.2° | 111.0° |
C5 | C6 | C4 | 112.0° | 109.4° |
C6 | C5 | H8 | 108.4° | 109.6° |
C5 | C6 | H9 | 108.8° | 109.5° |
C5 | C6 | H10 | 108.8° | 109.4° |
N2 | C8 | H11 | 109.4° | 109.5° |
N2 | C8 | H12 | 109.4° | 109.5° |
C8 | N2 | H15 | 108.2° | 111.0° |
C6 | C4 | H6 | 109.3° | 109.5° |
C6 | C4 | H7 | 109.3° | 109.6° |
C4 | C6 | H9 | 108.8° | 109.5° |
C4 | C6 | H10 | 108.8° | 109.5° |
H1 | C10 | H2 | 109.5° | 109.5° |
H1 | C10 | H3 | 109.4° | 109.5° |
H2 | C10 | H3 | 109.5° | 109.5° |
H4 | C3 | H5 | 109.5° | 109.7° |
H6 | C4 | H7 | 109.4° | 109.7° |
H9 | C6 | H10 | 109.5° | 109.5° |
H11 | C8 | H12 | 109.5° | 109.5° |
H13 | C9 | H14 | 109.4° | 109.5° |
H17 | N3 | H18 | 109.4° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N3 | C7 | S | N1 | 180.0° | 179.7° |
N3 | C7 | S | C1 | 180.0° | 179.9° |
N3 | C7 | N1 | C2 | 179.9° | 180.0° |
C7 | N3 | H17 | H18 | 120.0° | 180.0° |
C7 | S | C1 | C3 | 179.9° | 180.0° |
C7 | S | C1 | C2 | 0.0° | 0.3° |
S | C7 | N1 | C2 | 0.1° | 0.3° |
S | C7 | N3 | H17 | 0.0° | 179.8° |
S | C7 | N3 | H18 | 120.0° | 0.3° |
C1 | S | C7 | N1 | 0.0° | 0.3° |
S | C1 | C3 | C2 | 180.0° | 179.7° |
S | C1 | C3 | C5 | 173.4° | 163.6° |
S | C1 | C2 | N1 | 0.1° | 0.2° |
S | C1 | C2 | C4 | 179.8° | 179.7° |
S | C1 | C3 | H4 | 53.0° | 43.8° |
S | C1 | C3 | H5 | 66.2° | 76.7° |
C10 | C9 | C8 | H13 | 120.5° | 120.0° |
C10 | C9 | C8 | H14 | 120.5° | 120.0° |
C10 | C9 | C8 | N2 | 171.9° | 180.0° |
C9 | C10 | H1 | H2 | 120.1° | 120.0° |
C9 | C10 | H1 | H3 | 120.0° | 120.0° |
C9 | C10 | H2 | H3 | 120.0° | 120.0° |
C10 | C9 | C8 | H11 | 51.9° | 60.0° |
C10 | C9 | C8 | H12 | 68.0° | 60.0° |
C10 | C9 | H13 | H14 | 118.4° | 120.0° |
C7 | N1 | C2 | C1 | 0.1° | 0.0° |
C7 | N1 | C2 | C4 | 179.9° | 180.0° |
N1 | C7 | N3 | H17 | 180.0° | 0.1° |
N1 | C7 | N3 | H18 | 60.0° | 180.0° |
C9 | C8 | N2 | C5 | 68.9° | 180.0° |
C9 | C8 | N2 | H11 | 120.0° | 120.0° |
C9 | C8 | N2 | H12 | 120.0° | 120.0° |
C8 | C9 | C10 | H1 | 180.0° | 60.0° |
C8 | C9 | C10 | H2 | 60.0° | 60.0° |
C8 | C9 | C10 | H3 | 60.0° | 180.0° |
C9 | C8 | H11 | H12 | 119.9° | 120.0° |
C8 | C9 | H13 | H14 | 118.4° | 120.0° |
C9 | C8 | N2 | H15 | 51.8° | 56.1° |
C1 | C3 | C5 | H4 | 120.4° | 119.8° |
C1 | C3 | C5 | H5 | 120.4° | 119.8° |
C3 | C1 | C2 | N1 | 179.9° | 179.9° |
C3 | C1 | C2 | C4 | 0.1° | 0.0° |
C1 | C3 | C5 | N2 | 156.2° | 169.1° |
C1 | C3 | C5 | C6 | 34.8° | 49.3° |
C1 | C3 | H4 | H5 | 118.7° | 120.4° |
C1 | C3 | C5 | H8 | 85.0° | 70.6° |
C2 | C1 | C3 | C5 | 6.6° | 16.1° |
C1 | C2 | N1 | C4 | 179.8° | 179.9° |
C1 | C2 | C4 | C6 | 21.9° | 17.6° |
C2 | C1 | C3 | H4 | 127.0° | 135.9° |
C2 | C1 | C3 | H5 | 113.8° | 103.6° |
C1 | C2 | C4 | H6 | 142.1° | 137.3° |
C1 | C2 | C4 | H7 | 98.2° | 102.3° |
C3 | C5 | N2 | C6 | 122.9° | 119.5° |
C3 | C5 | N2 | H8 | 118.2° | 120.2° |
C3 | C5 | C6 | H8 | 119.7° | 119.8° |
C3 | C5 | N2 | C8 | 125.6° | 85.0° |
C3 | C5 | C6 | C4 | 58.3° | 70.3° |
C5 | C3 | H4 | H5 | 118.7° | 120.4° |
C3 | C5 | C6 | H9 | 178.7° | 49.7° |
C3 | C5 | C6 | H10 | 62.0° | 169.7° |
C3 | C5 | N2 | H15 | 4.9° | 39.0° |
N1 | C2 | C4 | C6 | 158.3° | 162.5° |
N1 | C2 | C4 | H6 | 38.2° | 42.8° |
N1 | C2 | C4 | H7 | 81.6° | 77.7° |
C2 | C4 | C6 | C5 | 50.1° | 51.2° |
C2 | C4 | C6 | H6 | 120.1° | 119.8° |
C2 | C4 | C6 | H7 | 120.1° | 119.8° |
C2 | C4 | H6 | H7 | 119.6° | 120.4° |
C2 | C4 | C6 | H9 | 170.5° | 68.8° |
C2 | C4 | C6 | H10 | 70.3° | 171.1° |
N2 | C5 | C6 | H8 | 119.5° | 120.3° |
C5 | N2 | C8 | H15 | 120.7° | 123.9° |
N2 | C5 | C6 | C4 | 179.1° | 169.8° |
N2 | C5 | C3 | H4 | 83.3° | 71.1° |
N2 | C5 | C3 | H5 | 35.8° | 49.4° |
N2 | C5 | C6 | H9 | 60.6° | 70.2° |
N2 | C5 | C6 | H10 | 58.7° | 49.9° |
C5 | N2 | C8 | H11 | 51.1° | 60.0° |
C5 | N2 | C8 | H12 | 171.1° | 60.0° |
C6 | C5 | N2 | C8 | 111.4° | 155.5° |
C5 | C6 | C4 | H9 | 120.4° | 120.0° |
C5 | C6 | C4 | H10 | 120.4° | 119.9° |
C6 | C5 | C3 | H4 | 155.2° | 169.1° |
C6 | C5 | C3 | H5 | 85.6° | 70.5° |
C5 | C6 | C4 | H6 | 170.2° | 171.0° |
C5 | C6 | C4 | H7 | 70.1° | 68.6° |
C5 | C6 | H9 | H10 | 118.8° | 120.0° |
C6 | C5 | N2 | H15 | 127.9° | 80.5° |
C8 | N2 | C5 | H8 | 7.5° | 35.2° |
N2 | C8 | H11 | H12 | 119.9° | 120.0° |
N2 | C8 | C9 | H13 | 67.6° | 60.0° |
N2 | C8 | C9 | H14 | 51.4° | 60.0° |
C6 | C4 | H6 | H7 | 119.6° | 120.4° |
C4 | C6 | C5 | H8 | 61.4° | 49.5° |
C4 | C6 | H9 | H10 | 118.8° | 120.0° |
H1 | C10 | H2 | H3 | 119.9° | 120.0° |
H1 | C10 | C9 | H13 | 59.5° | 60.0° |
H1 | C10 | C9 | H14 | 59.5° | 180.0° |
H2 | C10 | C9 | H13 | 60.6° | 180.0° |
H2 | C10 | C9 | H14 | 179.5° | 60.0° |
H3 | C10 | C9 | H13 | 179.5° | 60.0° |
H3 | C10 | C9 | H14 | 60.5° | 60.0° |
H4 | C3 | C5 | H8 | 35.5° | 49.2° |
H5 | C3 | C5 | H8 | 154.6° | 169.6° |
H6 | C4 | C6 | H9 | 69.4° | 50.9° |
H6 | C4 | C6 | H10 | 49.8° | 69.1° |
H7 | C4 | C6 | H9 | 50.3° | 171.4° |
H7 | C4 | C6 | H10 | 169.6° | 51.3° |
H8 | C5 | C6 | H9 | 59.0° | 169.5° |
H8 | C5 | C6 | H10 | 178.2° | 70.5° |
H8 | C5 | N2 | H15 | 113.2° | 159.1° |
H11 | C8 | C9 | H13 | 172.4° | 180.0° |
H11 | C8 | C9 | H14 | 68.6° | 60.0° |
H11 | C8 | N2 | H15 | 171.9° | 63.9° |
H12 | C8 | C9 | H13 | 52.5° | 60.0° |
H12 | C8 | C9 | H14 | 171.4° | 180.0° |
H12 | C8 | N2 | H15 | 68.2° | 176.1° |