C62
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S2 | O4 | doub | 1.42Å | 1.49Å | |
O3 | S2 | doub | 1.42Å | 1.50Å | |
S2 | N6 | sing | 1.66Å | 1.64Å | |
S2 | C16 | sing | 1.76Å | 1.78Å | |
C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
C18 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C4 | sing | 1.48Å | 1.46Å | Aromatic |
C4 | O2 | sing | 1.35Å | 1.36Å | Aromatic |
C4 | C3 | doub | 1.37Å | 1.36Å | Aromatic |
C3 | C2 | sing | 1.40Å | 1.35Å | Aromatic |
O2 | C1 | sing | 1.35Å | 1.30Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
C1 | C6 | sing | 1.41Å | 1.45Å | |
C6 | C7 | doub | 1.37Å | 1.42Å | |
C7 | S1 | sing | 1.77Å | 1.69Å | |
S1 | C9 | sing | 1.77Å | 1.66Å | |
C9 | N2 | sing | 1.34Å | 1.36Å | |
C7 | C8 | sing | 1.42Å | 1.39Å | |
N2 | C8 | sing | 1.32Å | 1.37Å | |
C8 | O1 | doub | 1.22Å | 1.23Å | |
C9 | O5 | doub | 1.22Å | 1.23Å | |
N6 | H6N1 | sing | 0.97Å | 1.00Å | |
N6 | H6N2 | sing | 0.97Å | 1.00Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H6C1 | sing | 1.08Å | 1.08Å | |
N2 | HA | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O4 | S2 | O3 | 109.6° | 123.2° |
O4 | S2 | N6 | 109.3° | 106.4° |
O4 | S2 | C16 | 108.9° | 106.4° |
O3 | S2 | N6 | 109.4° | 106.4° |
O3 | S2 | C16 | 109.6° | 106.4° |
N6 | S2 | C16 | 110.0° | 107.2° |
S2 | N6 | H6N1 | 109.5° | 120.1° |
S2 | N6 | H6N2 | 109.4° | 120.0° |
S2 | C16 | C15 | 120.3° | 119.8° |
S2 | C16 | C17 | 119.8° | 119.8° |
C16 | C15 | C14 | 120.0° | 120.1° |
C15 | C16 | C17 | 119.9° | 120.3° |
C16 | C15 | H15 | 120.0° | 120.0° |
C15 | C14 | C13 | 119.5° | 119.8° |
C14 | C15 | H15 | 120.0° | 119.9° |
C15 | C14 | H14 | 120.2° | 120.0° |
C14 | C13 | C18 | 120.0° | 119.7° |
C14 | C13 | C4 | 120.9° | 120.1° |
C13 | C14 | H14 | 120.2° | 120.1° |
C13 | C18 | C17 | 120.5° | 119.9° |
C18 | C13 | C4 | 119.0° | 120.2° |
C13 | C18 | H18 | 119.7° | 120.1° |
C18 | C17 | C16 | 120.0° | 120.1° |
C18 | C17 | H17 | 120.0° | 119.9° |
C17 | C18 | H18 | 119.8° | 120.0° |
C16 | C17 | H17 | 120.0° | 119.9° |
C13 | C4 | O2 | 125.0° | 125.6° |
C13 | C4 | C3 | 127.2° | 125.6° |
O2 | C4 | C3 | 107.8° | 108.7° |
C4 | O2 | C1 | 109.3° | 109.4° |
C4 | C3 | C2 | 107.0° | 107.2° |
C4 | C3 | H3 | 126.5° | 126.4° |
C3 | C2 | C1 | 107.7° | 106.7° |
C2 | C3 | H3 | 126.5° | 126.4° |
C3 | C2 | H2 | 126.1° | 126.6° |
O2 | C1 | C2 | 108.3° | 108.0° |
O2 | C1 | C6 | 125.4° | 126.0° |
C2 | C1 | C6 | 126.3° | 126.0° |
C1 | C2 | H2 | 126.1° | 126.7° |
C1 | C6 | C7 | 120.5° | 120.0° |
C1 | C6 | H6C1 | 119.7° | 120.0° |
C6 | C7 | S1 | 125.2° | 127.8° |
C6 | C7 | C8 | 124.0° | 127.8° |
C7 | C6 | H6C1 | 119.7° | 120.0° |
C7 | S1 | C9 | 92.2° | 94.3° |
S1 | C7 | C8 | 110.8° | 104.4° |
S1 | C9 | N2 | 112.2° | 106.0° |
S1 | C9 | O5 | 123.9° | 127.0° |
C9 | N2 | C8 | 113.1° | 119.0° |
N2 | C9 | O5 | 124.0° | 127.0° |
C9 | N2 | HA | 123.4° | 120.5° |
C7 | C8 | N2 | 111.6° | 116.2° |
C7 | C8 | O1 | 124.2° | 121.9° |
N2 | C8 | O1 | 124.2° | 121.9° |
C8 | N2 | HA | 123.4° | 120.5° |
H6N1 | N6 | H6N2 | 109.5° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | S2 | O3 | N6 | 119.9° | 123.0° |
O4 | S2 | O3 | C16 | 119.5° | 123.0° |
O4 | S2 | N6 | C16 | 119.5° | 113.5° |
O4 | S2 | C16 | C15 | 84.2° | 23.5° |
O4 | S2 | C16 | C17 | 93.3° | 156.2° |
O4 | S2 | N6 | H6N1 | 48.7° | 113.5° |
O4 | S2 | N6 | H6N2 | 168.7° | 66.4° |
O3 | S2 | N6 | C16 | 120.5° | 113.5° |
O3 | S2 | C16 | C15 | 35.7° | 156.5° |
O3 | S2 | C16 | C17 | 146.8° | 23.2° |
O3 | S2 | N6 | H6N1 | 168.7° | 113.6° |
O3 | S2 | N6 | H6N2 | 71.3° | 66.5° |
N6 | S2 | C16 | C15 | 156.0° | 90.0° |
N6 | S2 | C16 | C17 | 26.5° | 90.3° |
S2 | N6 | H6N1 | H6N2 | 120.0° | 179.9° |
S2 | C16 | C15 | C17 | 177.6° | 179.7° |
S2 | C16 | C15 | C14 | 178.7° | 180.0° |
S2 | C16 | C17 | C18 | 178.6° | 179.8° |
C16 | S2 | N6 | H6N1 | 70.8° | 0.0° |
C16 | S2 | N6 | H6N2 | 49.2° | 180.0° |
S2 | C16 | C17 | H17 | 1.4° | 0.0° |
S2 | C16 | C15 | H15 | 1.3° | 0.0° |
C16 | C15 | C14 | H15 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 0.1° | 0.0° |
C15 | C16 | C17 | C18 | 1.0° | 0.5° |
C15 | C16 | C17 | H17 | 178.9° | 179.7° |
C16 | C15 | C14 | H14 | 179.9° | 179.9° |
C15 | C14 | C13 | H14 | 180.0° | 179.9° |
C15 | C14 | C13 | C18 | 1.0° | 0.0° |
C14 | C15 | C16 | C17 | 1.1° | 0.3° |
C15 | C14 | C13 | C4 | 179.7° | 180.0° |
C14 | C13 | C18 | C4 | 179.3° | 180.0° |
C14 | C13 | C18 | C17 | 1.0° | 0.2° |
C14 | C13 | C4 | O2 | 167.4° | 0.0° |
C14 | C13 | C4 | C3 | 15.0° | 179.7° |
C13 | C14 | C15 | H15 | 179.9° | 180.0° |
C14 | C13 | C18 | H18 | 178.9° | 180.0° |
C13 | C18 | C17 | H18 | 180.0° | 179.8° |
C13 | C18 | C17 | C16 | 0.0° | 0.5° |
C18 | C13 | C4 | O2 | 13.3° | 180.0° |
C18 | C13 | C4 | C3 | 164.3° | 0.3° |
C13 | C18 | C17 | H17 | 180.0° | 179.7° |
C18 | C13 | C14 | H14 | 179.0° | 180.0° |
C18 | C17 | C16 | H17 | 180.0° | 179.8° |
C17 | C18 | C13 | C4 | 179.7° | 179.8° |
C17 | C16 | C15 | H15 | 178.9° | 179.7° |
C16 | C17 | C18 | H18 | 180.0° | 179.7° |
C13 | C4 | O2 | C3 | 178.0° | 179.7° |
C13 | C4 | C3 | C2 | 178.1° | 180.0° |
C13 | C4 | O2 | C1 | 177.7° | 180.0° |
C4 | C13 | C18 | H18 | 0.3° | 0.0° |
C4 | C13 | C14 | H14 | 0.2° | 0.0° |
C13 | C4 | C3 | H3 | 1.9° | 0.0° |
O2 | C4 | C3 | C2 | 0.1° | 0.3° |
C4 | O2 | C1 | C2 | 0.7° | 0.2° |
C4 | O2 | C1 | C6 | 179.6° | 180.0° |
O2 | C4 | C3 | H3 | 179.9° | 179.7° |
C4 | C3 | C2 | H3 | 180.0° | 179.9° |
C3 | C4 | O2 | C1 | 0.3° | 0.3° |
C4 | C3 | C2 | C1 | 0.5° | 0.2° |
C4 | C3 | C2 | H2 | 179.5° | 180.0° |
C3 | C2 | C1 | O2 | 0.7° | 0.0° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C3 | C2 | C1 | C6 | 179.5° | 179.9° |
O2 | C1 | C2 | C6 | 179.7° | 179.9° |
O2 | C1 | C6 | C7 | 19.9° | 0.0° |
O2 | C1 | C2 | H2 | 179.3° | 179.9° |
O2 | C1 | C6 | H6C1 | 160.0° | 179.9° |
C2 | C1 | C6 | C7 | 160.4° | 179.8° |
C1 | C2 | C3 | H3 | 179.5° | 179.8° |
C2 | C1 | C6 | H6C1 | 19.7° | 0.2° |
C1 | C6 | C7 | H6C1 | 180.0° | 180.0° |
C1 | C6 | C7 | S1 | 10.8° | 0.0° |
C1 | C6 | C7 | C8 | 170.1° | 179.7° |
C6 | C1 | C2 | H2 | 0.5° | 0.0° |
C6 | C7 | S1 | C8 | 179.2° | 179.8° |
C6 | C7 | S1 | C9 | 179.4° | 180.0° |
C6 | C7 | C8 | N2 | 179.2° | 179.8° |
C6 | C7 | C8 | O1 | 1.2° | 0.0° |
C7 | S1 | C9 | N2 | 0.4° | 0.0° |
S1 | C7 | C8 | N2 | 0.0° | 0.4° |
S1 | C7 | C8 | O1 | 179.6° | 179.7° |
C7 | S1 | C9 | O5 | 179.9° | 180.0° |
S1 | C7 | C6 | H6C1 | 169.2° | 180.0° |
S1 | C9 | N2 | O5 | 179.7° | 180.0° |
C9 | S1 | C7 | C8 | 0.2° | 0.2° |
S1 | C9 | N2 | C8 | 0.5° | 0.3° |
S1 | C9 | N2 | HA | 179.5° | 180.0° |
C9 | N2 | C8 | C7 | 0.3° | 0.5° |
C9 | N2 | C8 | HA | 180.0° | 179.7° |
C9 | N2 | C8 | O1 | 179.3° | 179.7° |
C7 | C8 | N2 | O1 | 179.6° | 179.9° |
C8 | C7 | C6 | H6C1 | 9.9° | 0.3° |
C7 | C8 | N2 | HA | 179.7° | 179.8° |
C8 | N2 | C9 | O5 | 179.9° | 179.7° |
O1 | C8 | N2 | HA | 0.7° | 0.1° |
O5 | C9 | N2 | HA | 0.1° | 0.0° |
H17 | C17 | C18 | H18 | 0.0° | 0.1° |
H15 | C15 | C14 | H14 | 0.1° | 0.1° |
H3 | C3 | C2 | H2 | 0.5° | 0.1° |