03Z
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | doub | 1.38Å | 1.46Å | Aromatic |
C5 | C1 | sing | 1.38Å | 1.48Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C13 | N1 | sing | 1.31Å | 1.35Å | Aromatic |
N1 | C14 | doub | 1.30Å | 1.33Å | Aromatic |
O1 | S2 | doub | 1.42Å | 1.60Å | |
C12 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
C14 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
N2 | C13 | sing | 1.39Å | 1.35Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
N2 | HN2A | sing | 0.97Å | 1.00Å | |
S2 | O2 | doub | 1.42Å | 1.61Å | |
C18 | S2 | sing | 1.76Å | 1.60Å | |
S2 | N4 | sing | 1.66Å | 1.56Å | |
C10 | C3 | doub | 1.40Å | 1.46Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C14 | N3 | sing | 1.38Å | 1.37Å | |
N3 | C15 | sing | 1.40Å | 1.38Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
O3 | C11 | doub | 1.22Å | 1.34Å | |
C10 | C4 | sing | 1.40Å | 1.47Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
N4 | HN4 | sing | 0.97Å | 1.00Å | |
N4 | HN4A | sing | 0.97Å | 1.00Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C11 | C10 | sing | 1.48Å | 1.48Å | |
C11 | C12 | sing | 1.41Å | 1.49Å | |
C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
C15 | C20 | doub | 1.39Å | 1.46Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.48Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | C18 | sing | 1.38Å | 1.44Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C19 | C18 | doub | 1.38Å | 1.46Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C5 | 119.8° | 120.3° |
C2 | C1 | H1 | 120.1° | 119.9° |
C1 | C2 | C3 | 120.8° | 120.1° |
C1 | C2 | H2 | 119.5° | 119.9° |
C5 | C1 | H1 | 120.1° | 119.9° |
C1 | C5 | C4 | 119.1° | 120.2° |
C1 | C5 | H5 | 120.5° | 119.9° |
C13 | N1 | C14 | 111.3° | 117.3° |
N1 | C13 | N2 | 121.7° | 123.2° |
N1 | C13 | C12 | 114.1° | 113.6° |
N1 | C14 | S1 | 114.1° | 110.9° |
N1 | C14 | N3 | 118.6° | 124.6° |
O1 | S2 | O2 | 111.5° | 123.1° |
O1 | S2 | C18 | 106.8° | 106.4° |
O1 | S2 | N4 | 108.9° | 106.4° |
C12 | S1 | C14 | 88.6° | 90.6° |
S1 | C12 | C11 | 122.6° | 126.2° |
S1 | C12 | C13 | 112.0° | 107.7° |
S1 | C14 | N3 | 127.3° | 124.6° |
C3 | C2 | H2 | 119.6° | 119.9° |
C2 | C3 | C10 | 120.1° | 119.9° |
C2 | C3 | H3 | 119.9° | 120.1° |
C13 | N2 | HN2 | 109.5° | 119.9° |
C13 | N2 | HN2A | 109.5° | 120.0° |
N2 | C13 | C12 | 124.1° | 123.2° |
HN2 | N2 | HN2A | 109.5° | 120.0° |
O2 | S2 | C18 | 109.1° | 106.4° |
O2 | S2 | N4 | 110.5° | 106.4° |
C18 | S2 | N4 | 110.0° | 107.2° |
S2 | C18 | C17 | 120.3° | 119.9° |
S2 | C18 | C19 | 119.5° | 119.9° |
S2 | N4 | HN4 | 109.5° | 120.0° |
S2 | N4 | HN4A | 109.5° | 120.0° |
C10 | C3 | H3 | 120.0° | 120.1° |
C3 | C10 | C4 | 119.3° | 119.8° |
C3 | C10 | C11 | 120.8° | 120.1° |
C14 | N3 | C15 | 129.0° | 120.0° |
C14 | N3 | HN3 | 115.5° | 119.9° |
C15 | N3 | HN3 | 115.5° | 120.1° |
N3 | C15 | C20 | 117.4° | 120.1° |
N3 | C15 | C16 | 124.2° | 120.1° |
O3 | C11 | C10 | 120.0° | 120.0° |
O3 | C11 | C12 | 118.7° | 119.9° |
C10 | C4 | C5 | 120.9° | 119.8° |
C10 | C4 | H4 | 119.5° | 120.1° |
C4 | C10 | C11 | 119.9° | 120.1° |
C5 | C4 | H4 | 119.6° | 120.1° |
C4 | C5 | H5 | 120.5° | 119.9° |
HN4 | N4 | HN4A | 109.4° | 120.0° |
C10 | C11 | C12 | 121.3° | 120.0° |
C11 | C12 | C13 | 125.4° | 126.2° |
C20 | C15 | C16 | 118.4° | 119.8° |
C15 | C20 | C19 | 119.9° | 120.0° |
C15 | C20 | H20 | 120.0° | 120.0° |
C15 | C16 | C17 | 121.4° | 119.9° |
C15 | C16 | H16 | 119.3° | 120.1° |
C17 | C16 | H16 | 119.3° | 120.0° |
C16 | C17 | C18 | 119.2° | 120.0° |
C16 | C17 | H17 | 120.4° | 120.0° |
C18 | C17 | H17 | 120.4° | 120.0° |
C17 | C18 | C19 | 120.2° | 120.2° |
C18 | C19 | C20 | 120.9° | 120.0° |
C18 | C19 | H19 | 119.6° | 120.0° |
C20 | C19 | H19 | 119.6° | 120.0° |
C19 | C20 | H20 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C5 | H1 | 180.0° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C10 | 0.0° | 0.0° |
C1 | C2 | C3 | H3 | 180.0° | 180.0° |
C2 | C1 | C5 | C4 | 0.0° | 0.2° |
C2 | C1 | C5 | H5 | 180.0° | 179.7° |
C5 | C1 | C2 | C3 | 0.1° | 0.3° |
C5 | C1 | C2 | H2 | 179.9° | 179.8° |
C1 | C5 | C4 | C10 | 0.2° | 0.1° |
C1 | C5 | C4 | H5 | 180.0° | 179.9° |
C1 | C5 | C4 | H4 | 179.8° | 179.9° |
H1 | C1 | C2 | C3 | 179.9° | 179.9° |
H1 | C1 | C2 | H2 | 0.1° | 0.0° |
H1 | C1 | C5 | C4 | 179.9° | 180.0° |
H1 | C1 | C5 | H5 | 0.1° | 0.1° |
N1 | C13 | C12 | S1 | 0.8° | 0.0° |
C13 | N1 | C14 | S1 | 0.1° | 0.0° |
N1 | C13 | N2 | C12 | 179.1° | 179.9° |
N1 | C13 | N2 | HN2 | 0.0° | 0.0° |
N1 | C13 | N2 | HN2A | 120.0° | 180.0° |
C13 | N1 | C14 | N3 | 179.9° | 180.0° |
N1 | C13 | C12 | C11 | 179.0° | 179.9° |
N1 | C14 | S1 | C12 | 0.3° | 0.0° |
N1 | C14 | S1 | N3 | 180.0° | 180.0° |
C14 | N1 | C13 | N2 | 179.8° | 180.0° |
N1 | C14 | N3 | C15 | 156.1° | 3.2° |
N1 | C14 | N3 | HN3 | 23.9° | 176.8° |
C14 | N1 | C13 | C12 | 0.5° | 0.0° |
O1 | S2 | O2 | C18 | 117.7° | 122.9° |
O1 | S2 | O2 | N4 | 121.2° | 122.9° |
O1 | S2 | C18 | N4 | 118.0° | 113.5° |
O1 | S2 | N4 | HN4 | 180.0° | 6.5° |
O1 | S2 | N4 | HN4A | 60.0° | 173.6° |
O1 | S2 | C18 | C17 | 85.2° | 23.6° |
O1 | S2 | C18 | C19 | 94.1° | 156.4° |
S1 | C12 | C13 | N2 | 180.0° | 180.0° |
C12 | S1 | C14 | N3 | 179.7° | 180.0° |
S1 | C12 | C11 | O3 | 179.1° | 173.1° |
S1 | C12 | C11 | C10 | 2.1° | 6.8° |
S1 | C12 | C11 | C13 | 179.7° | 179.9° |
S1 | C14 | N3 | C15 | 23.9° | 176.8° |
S1 | C14 | N3 | HN3 | 156.1° | 3.2° |
C14 | S1 | C12 | C11 | 179.2° | 179.9° |
C14 | S1 | C12 | C13 | 0.6° | 0.0° |
C2 | C3 | C10 | H3 | 180.0° | 180.0° |
C2 | C3 | C10 | C4 | 0.2° | 0.3° |
C2 | C3 | C10 | C11 | 179.7° | 180.0° |
H2 | C2 | C3 | C10 | 180.0° | 180.0° |
H2 | C2 | C3 | H3 | 0.0° | 0.0° |
C13 | N2 | HN2 | HN2A | 120.0° | 180.0° |
N2 | C13 | C12 | C11 | 0.2° | 0.1° |
HN2 | N2 | C13 | C12 | 179.1° | 180.0° |
HN2A | N2 | C13 | C12 | 60.8° | 0.0° |
O2 | S2 | C18 | N4 | 121.4° | 113.6° |
O2 | S2 | N4 | HN4 | 57.2° | 126.4° |
O2 | S2 | N4 | HN4A | 62.8° | 53.5° |
O2 | S2 | C18 | C17 | 154.1° | 156.5° |
O2 | S2 | C18 | C19 | 26.5° | 23.6° |
C18 | S2 | N4 | HN4 | 63.3° | 120.0° |
C18 | S2 | N4 | HN4A | 176.8° | 60.0° |
S2 | C18 | C17 | C16 | 179.2° | 180.0° |
S2 | C18 | C17 | C19 | 179.4° | 180.0° |
S2 | C18 | C17 | H17 | 0.9° | 0.0° |
S2 | C18 | C19 | C20 | 179.1° | 179.7° |
S2 | C18 | C19 | H19 | 0.9° | 0.0° |
S2 | N4 | HN4 | HN4A | 120.0° | 180.0° |
N4 | S2 | C18 | C17 | 32.7° | 90.0° |
N4 | S2 | C18 | C19 | 147.9° | 90.0° |
C3 | C10 | C11 | O3 | 52.0° | 25.4° |
C3 | C10 | C4 | C11 | 179.4° | 179.7° |
C3 | C10 | C4 | C5 | 0.3° | 0.3° |
C3 | C10 | C4 | H4 | 179.7° | 179.7° |
C3 | C10 | C11 | C12 | 129.3° | 154.6° |
H3 | C3 | C10 | C4 | 179.8° | 179.7° |
H3 | C3 | C10 | C11 | 0.4° | 0.0° |
C14 | N3 | C15 | HN3 | 180.0° | 180.0° |
C14 | N3 | C15 | C20 | 180.0° | 148.0° |
C14 | N3 | C15 | C16 | 0.3° | 32.3° |
N3 | C15 | C20 | C16 | 179.8° | 179.7° |
N3 | C15 | C16 | C17 | 179.5° | 180.0° |
N3 | C15 | C16 | H16 | 0.5° | 0.1° |
N3 | C15 | C20 | C19 | 179.6° | 179.8° |
N3 | C15 | C20 | H20 | 0.4° | 0.1° |
HN3 | N3 | C15 | C20 | 0.0° | 32.1° |
HN3 | N3 | C15 | C16 | 179.7° | 147.6° |
O3 | C11 | C10 | C4 | 127.4° | 154.3° |
O3 | C11 | C10 | C12 | 178.8° | 179.9° |
O3 | C11 | C12 | C13 | 1.2° | 7.0° |
C10 | C4 | C5 | H4 | 180.0° | 180.0° |
C10 | C4 | C5 | H5 | 179.8° | 180.0° |
C4 | C10 | C11 | C12 | 51.3° | 25.7° |
C5 | C4 | C10 | C11 | 179.7° | 179.9° |
H4 | C4 | C5 | H5 | 0.2° | 0.0° |
H4 | C4 | C10 | C11 | 0.3° | 0.0° |
C10 | C11 | C12 | C13 | 177.6° | 173.1° |
C20 | C15 | C16 | C17 | 0.3° | 0.3° |
C20 | C15 | C16 | H16 | 179.8° | 179.8° |
C15 | C20 | C19 | C18 | 0.1° | 0.5° |
C15 | C20 | C19 | H20 | 180.0° | 179.7° |
C15 | C20 | C19 | H19 | 180.0° | 179.7° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.1° | 0.0° |
C15 | C16 | C17 | H17 | 180.0° | 180.0° |
C16 | C15 | C20 | C19 | 0.2° | 0.5° |
C16 | C15 | C20 | H20 | 179.8° | 179.8° |
C16 | C17 | C18 | H17 | 180.0° | 179.9° |
C16 | C17 | C18 | C19 | 0.2° | 0.0° |
H16 | C16 | C17 | C18 | 179.9° | 179.9° |
H16 | C16 | C17 | H17 | 0.0° | 0.0° |
C17 | C18 | C19 | C20 | 0.2° | 0.2° |
C17 | C18 | C19 | H19 | 179.8° | 180.0° |
H17 | C17 | C18 | C19 | 179.8° | 180.0° |
C18 | C19 | C20 | H19 | 180.0° | 179.7° |
C18 | C19 | C20 | H20 | 179.9° | 179.8° |
H19 | C19 | C20 | H20 | 0.0° | 0.1° |