E6B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
C12 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
N4 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
N3 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
C10 | C9 | sing | 1.51Å | 1.49Å | |
O3 | C7 | doub | 1.22Å | 1.24Å | |
C9 | C8 | sing | 1.53Å | 1.52Å | |
C7 | N2 | sing | 1.35Å | 1.34Å | |
C7 | C4 | sing | 1.48Å | 1.50Å | |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
C8 | N2 | sing | 1.47Å | 1.46Å | |
C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
O2 | S1 | doub | 1.42Å | 1.44Å | |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | S1 | sing | 1.76Å | 1.76Å | |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
S1 | O1 | doub | 1.42Å | 1.43Å | |
S1 | N1 | sing | 1.66Å | 1.60Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
N1 | H11 | sing | 0.97Å | 1.00Å | |
N1 | H12 | sing | 0.97Å | 1.00Å | |
N2 | H13 | sing | 0.97Å | 1.00Å | |
N3 | H14 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N4 | C12 | N3 | 111.9° | 108.7° |
C12 | N4 | C10 | 104.9° | 109.3° |
N4 | C12 | H10 | 124.1° | 125.6° |
C12 | N3 | C11 | 107.6° | 107.2° |
N3 | C12 | H10 | 124.0° | 125.7° |
C12 | N3 | H14 | 126.2° | 126.4° |
N4 | C10 | C11 | 110.1° | 108.0° |
N4 | C10 | C9 | 120.6° | 126.0° |
N3 | C11 | C10 | 105.5° | 106.8° |
N3 | C11 | H9 | 127.2° | 126.6° |
C11 | N3 | H14 | 126.2° | 126.3° |
C11 | C10 | C9 | 129.3° | 126.0° |
C10 | C11 | H9 | 127.3° | 126.6° |
C10 | C9 | C8 | 111.0° | 109.4° |
C10 | C9 | H7 | 109.1° | 109.5° |
C10 | C9 | H8 | 109.1° | 109.5° |
O3 | C7 | N2 | 122.2° | 120.0° |
O3 | C7 | C4 | 120.4° | 120.0° |
C9 | C8 | N2 | 111.7° | 109.5° |
C9 | C8 | H5 | 108.9° | 109.4° |
C9 | C8 | H6 | 108.9° | 109.5° |
C8 | C9 | H7 | 109.1° | 109.5° |
C8 | C9 | H8 | 109.1° | 109.5° |
N2 | C7 | C4 | 117.4° | 120.0° |
C7 | N2 | C8 | 122.3° | 120.0° |
C7 | N2 | H13 | 118.9° | 120.0° |
C7 | C4 | C5 | 118.5° | 120.2° |
C7 | C4 | C3 | 122.5° | 120.1° |
C6 | C5 | C4 | 120.9° | 119.9° |
C5 | C6 | C1 | 119.1° | 120.2° |
C6 | C5 | H3 | 119.6° | 120.0° |
C5 | C6 | H4 | 120.4° | 119.9° |
C5 | C4 | C3 | 119.1° | 119.7° |
C4 | C5 | H3 | 119.5° | 120.1° |
N2 | C8 | H5 | 108.9° | 109.5° |
N2 | C8 | H6 | 108.9° | 109.5° |
C8 | N2 | H13 | 118.9° | 120.0° |
C6 | C1 | C2 | 120.9° | 120.3° |
C6 | C1 | S1 | 119.9° | 119.9° |
C1 | C6 | H4 | 120.4° | 119.9° |
C4 | C3 | C2 | 120.5° | 119.8° |
C4 | C3 | H2 | 119.8° | 120.1° |
O2 | S1 | C1 | 107.7° | 106.4° |
O2 | S1 | O1 | 117.5° | 123.2° |
O2 | S1 | N1 | 108.2° | 106.4° |
C2 | C1 | S1 | 119.2° | 119.8° |
C1 | C2 | C3 | 119.5° | 120.1° |
C1 | C2 | H1 | 120.3° | 119.9° |
C1 | S1 | O1 | 104.2° | 106.4° |
C1 | S1 | N1 | 107.8° | 107.2° |
C3 | C2 | H1 | 120.2° | 119.9° |
C2 | C3 | H2 | 119.7° | 120.1° |
O1 | S1 | N1 | 111.0° | 106.5° |
S1 | N1 | H11 | 109.5° | 120.0° |
S1 | N1 | H12 | 109.4° | 120.0° |
H5 | C8 | H6 | 109.4° | 109.5° |
H7 | C9 | H8 | 109.5° | 109.5° |
H11 | N1 | H12 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N4 | C12 | N3 | H10 | 180.0° | 179.5° |
N4 | C12 | N3 | C11 | 0.0° | 0.3° |
C12 | N4 | C10 | C11 | 0.1° | 0.4° |
C12 | N4 | C10 | C9 | 178.3° | 179.8° |
N4 | C12 | N3 | H14 | 180.0° | 179.9° |
N3 | C12 | N4 | C10 | 0.1° | 0.5° |
C12 | N3 | C11 | H14 | 180.0° | 179.6° |
C12 | N3 | C11 | C10 | 0.1° | 0.0° |
C12 | N3 | C11 | H9 | 179.9° | 180.0° |
N4 | C10 | C11 | N3 | 0.1° | 0.2° |
N4 | C10 | C11 | C9 | 178.3° | 179.7° |
N4 | C10 | C9 | C8 | 121.9° | 55.3° |
N4 | C10 | C9 | H7 | 117.9° | 175.3° |
N4 | C10 | C9 | H8 | 1.7° | 64.7° |
N4 | C10 | C11 | H9 | 179.9° | 179.7° |
C10 | N4 | C12 | H10 | 179.9° | 180.0° |
N3 | C11 | C10 | H9 | 180.0° | 180.0° |
N3 | C11 | C10 | C9 | 178.1° | 180.0° |
C11 | N3 | C12 | H10 | 180.0° | 179.8° |
C11 | C10 | C9 | C8 | 56.2° | 125.0° |
C11 | C10 | C9 | H7 | 64.0° | 5.0° |
C11 | C10 | C9 | H8 | 176.4° | 115.0° |
C10 | C11 | N3 | H14 | 179.9° | 179.7° |
C10 | C9 | C8 | H7 | 120.2° | 120.0° |
C10 | C9 | C8 | H8 | 120.2° | 120.0° |
C10 | C9 | C8 | N2 | 166.4° | 180.0° |
C10 | C9 | C8 | H5 | 46.1° | 60.0° |
C10 | C9 | C8 | H6 | 73.2° | 60.0° |
C10 | C9 | H7 | H8 | 119.3° | 120.0° |
C9 | C10 | C11 | H9 | 1.9° | 0.0° |
O3 | C7 | N2 | C4 | 178.2° | 180.0° |
O3 | C7 | C4 | C5 | 9.4° | 180.0° |
O3 | C7 | N2 | C8 | 12.4° | 0.0° |
O3 | C7 | C4 | C3 | 171.2° | 0.0° |
O3 | C7 | N2 | H13 | 167.7° | 180.0° |
C9 | C8 | N2 | C7 | 63.0° | 180.0° |
C9 | C8 | N2 | H5 | 120.3° | 120.0° |
C9 | C8 | N2 | H6 | 120.4° | 120.1° |
C9 | C8 | H5 | H6 | 119.0° | 120.0° |
C8 | C9 | H7 | H8 | 119.3° | 120.0° |
C9 | C8 | N2 | H13 | 117.0° | 0.0° |
N2 | C7 | C4 | C5 | 172.4° | 0.0° |
C7 | N2 | C8 | H13 | 180.0° | 179.9° |
N2 | C7 | C4 | C3 | 7.1° | 180.0° |
C7 | N2 | C8 | H5 | 57.3° | 60.1° |
C7 | N2 | C8 | H6 | 176.6° | 59.9° |
C7 | C4 | C5 | C6 | 179.6° | 179.7° |
C7 | C4 | C5 | C3 | 179.5° | 180.0° |
C4 | C7 | N2 | C8 | 165.8° | 180.0° |
C7 | C4 | C3 | C2 | 179.8° | 180.0° |
C7 | C4 | C3 | H2 | 0.2° | 0.0° |
C7 | C4 | C5 | H3 | 0.4° | 0.3° |
C4 | C7 | N2 | H13 | 14.1° | 0.0° |
C6 | C5 | C4 | H3 | 180.0° | 179.4° |
C5 | C6 | C1 | H4 | 180.0° | 179.5° |
C6 | C5 | C4 | C3 | 0.1° | 0.3° |
C5 | C6 | C1 | C2 | 0.1° | 0.5° |
C5 | C6 | C1 | S1 | 177.5° | 179.7° |
C4 | C5 | C6 | C1 | 0.3° | 0.5° |
C5 | C4 | C3 | C2 | 0.7° | 0.0° |
C5 | C4 | C3 | H2 | 179.3° | 180.0° |
C4 | C5 | C6 | H4 | 179.7° | 180.0° |
N2 | C8 | H5 | H6 | 119.0° | 120.0° |
N2 | C8 | C9 | H7 | 73.4° | 60.0° |
N2 | C8 | C9 | H8 | 46.2° | 60.0° |
C6 | C1 | S1 | O2 | 16.4° | 156.2° |
C6 | C1 | C2 | S1 | 177.7° | 179.8° |
C6 | C1 | C2 | C3 | 0.4° | 0.2° |
C6 | C1 | S1 | O1 | 109.1° | 23.3° |
C6 | C1 | S1 | N1 | 132.9° | 90.3° |
C6 | C1 | C2 | H1 | 179.5° | 179.8° |
C1 | C6 | C5 | H3 | 179.7° | 180.0° |
C4 | C3 | C2 | C1 | 0.9° | 0.0° |
C4 | C3 | C2 | H2 | 180.0° | 179.9° |
C4 | C3 | C2 | H1 | 179.1° | 180.0° |
C3 | C4 | C5 | H3 | 179.9° | 179.7° |
O2 | S1 | C1 | C2 | 165.9° | 23.5° |
O2 | S1 | C1 | O1 | 125.5° | 132.9° |
O2 | S1 | C1 | N1 | 116.5° | 113.5° |
O2 | S1 | O1 | N1 | 125.2° | 123.0° |
O2 | S1 | N1 | H11 | 180.0° | 113.6° |
O2 | S1 | N1 | H12 | 60.0° | 66.5° |
C1 | C2 | C3 | H1 | 180.0° | 180.0° |
C2 | C1 | S1 | O1 | 68.6° | 156.5° |
C2 | C1 | S1 | N1 | 49.4° | 90.0° |
C1 | C2 | C3 | H2 | 179.1° | 180.0° |
C2 | C1 | C6 | H4 | 179.9° | 180.0° |
S1 | C1 | C2 | C3 | 178.1° | 180.0° |
C1 | S1 | O1 | N1 | 115.7° | 114.1° |
S1 | C1 | C2 | H1 | 1.9° | 0.0° |
S1 | C1 | C6 | H4 | 2.4° | 0.2° |
C1 | S1 | N1 | H11 | 63.8° | 0.1° |
C1 | S1 | N1 | H12 | 176.2° | 180.0° |
O1 | S1 | N1 | H11 | 49.7° | 113.4° |
O1 | S1 | N1 | H12 | 70.3° | 66.5° |
S1 | N1 | H11 | H12 | 120.0° | 179.9° |
H1 | C2 | C3 | H2 | 0.9° | 0.0° |
H3 | C5 | C6 | H4 | 0.3° | 0.5° |
H5 | C8 | C9 | H7 | 166.3° | 60.0° |
H5 | C8 | C9 | H8 | 74.2° | 180.0° |
H5 | C8 | N2 | H13 | 122.7° | 120.0° |
H6 | C8 | C9 | H7 | 47.0° | 179.9° |
H6 | C8 | C9 | H8 | 166.5° | 60.0° |
H6 | C8 | N2 | H13 | 3.4° | 120.0° |
H9 | C11 | N3 | H14 | 0.1° | 0.4° |
H10 | C12 | N3 | H14 | 0.0° | 0.5° |