OCJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S2 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
S2 | C12 | sing | 1.75Å | 1.75Å | Aromatic |
C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
O2 | C14 | doub | 1.22Å | 1.23Å | |
C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C12 | sing | 1.47Å | 1.48Å | |
C14 | N2 | sing | 1.35Å | 1.32Å | |
C12 | C13 | doub | 1.34Å | 1.36Å | Aromatic |
C11 | C13 | sing | 1.40Å | 1.46Å | Aromatic |
C11 | C6 | doub | 1.43Å | 1.42Å | Aromatic |
C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C6 | C3 | sing | 1.47Å | 1.47Å | |
C3 | C4 | doub | 1.37Å | 1.36Å | Aromatic |
C3 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
C4 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
S1 | C2 | sing | 1.76Å | 1.73Å | Aromatic |
C5 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
C2 | C1 | sing | 1.46Å | 1.49Å | |
C1 | O1 | doub | 1.22Å | 1.23Å | |
C1 | N1 | sing | 1.35Å | 1.34Å | |
N1 | C15 | sing | 1.46Å | 1.46Å | |
N3 | C18 | sing | 1.40Å | 1.38Å | |
C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.51Å | 1.51Å | |
C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H8 | sing | 1.08Å | 1.08Å | |
C8 | H9 | sing | 1.08Å | 1.08Å | |
C9 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
N2 | H14 | sing | 0.97Å | 1.00Å | |
N2 | H15 | sing | 0.97Å | 1.00Å | |
C17 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
C20 | H18 | sing | 1.08Å | 1.08Å | |
C21 | H19 | sing | 1.08Å | 1.08Å | |
N3 | H20 | sing | 0.97Å | 1.00Å | |
N3 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | S2 | C12 | 91.6° | 91.6° |
S2 | C10 | C9 | 127.0° | 130.5° |
S2 | C10 | C11 | 111.9° | 109.5° |
S2 | C12 | C14 | 120.1° | 124.7° |
S2 | C12 | C13 | 112.5° | 110.6° |
C10 | C9 | C8 | 118.8° | 120.7° |
C9 | C10 | C11 | 121.1° | 120.0° |
C10 | C9 | H10 | 120.6° | 119.6° |
C9 | C8 | C7 | 120.9° | 120.4° |
C9 | C8 | H9 | 119.5° | 119.8° |
C8 | C9 | H10 | 120.6° | 119.7° |
O2 | C14 | C12 | 118.7° | 120.0° |
O2 | C14 | N2 | 123.4° | 120.0° |
C10 | C11 | C13 | 111.1° | 112.7° |
C10 | C11 | C6 | 119.0° | 118.5° |
C8 | C7 | C6 | 121.7° | 120.4° |
C8 | C7 | H8 | 119.2° | 119.8° |
C7 | C8 | H9 | 119.6° | 119.8° |
C12 | C14 | N2 | 117.9° | 120.0° |
C14 | C12 | C13 | 127.4° | 124.7° |
C14 | N2 | H14 | 120.0° | 120.0° |
C14 | N2 | H15 | 120.0° | 120.0° |
C12 | C13 | C11 | 112.9° | 115.6° |
C12 | C13 | H11 | 123.6° | 122.2° |
C13 | C11 | C6 | 129.9° | 128.8° |
C11 | C13 | H11 | 123.5° | 122.2° |
C11 | C6 | C7 | 118.6° | 120.0° |
C11 | C6 | C3 | 120.8° | 120.0° |
C7 | C6 | C3 | 120.6° | 119.9° |
C6 | C7 | H8 | 119.2° | 119.8° |
C6 | C3 | C4 | 128.0° | 125.2° |
C6 | C3 | S1 | 122.5° | 125.1° |
C4 | C3 | S1 | 109.4° | 109.7° |
C3 | C4 | C5 | 112.3° | 114.8° |
C3 | C4 | H4 | 123.8° | 122.6° |
C3 | S1 | C2 | 91.1° | 91.1° |
C4 | C5 | C2 | 112.3° | 114.7° |
C5 | C4 | H4 | 123.8° | 122.7° |
C4 | C5 | H6 | 123.8° | 122.7° |
S1 | C2 | C5 | 110.5° | 109.7° |
S1 | C2 | C1 | 118.1° | 125.2° |
C5 | C2 | C1 | 131.4° | 125.2° |
C2 | C5 | H6 | 123.9° | 122.6° |
C2 | C1 | O1 | 119.5° | 120.0° |
C2 | C1 | N1 | 119.4° | 120.0° |
O1 | C1 | N1 | 121.0° | 120.0° |
C1 | N1 | C15 | 123.5° | 120.0° |
C1 | N1 | H1 | 118.2° | 120.0° |
N1 | C15 | C16 | 114.4° | 109.5° |
C15 | N1 | H1 | 118.3° | 120.0° |
N1 | C15 | H12 | 108.2° | 109.5° |
N1 | C15 | H13 | 108.2° | 109.5° |
N3 | C18 | C17 | 120.5° | 120.1° |
N3 | C18 | C19 | 120.8° | 120.1° |
C18 | N3 | H20 | 109.5° | 120.0° |
C18 | N3 | H21 | 109.5° | 120.0° |
C18 | C17 | C16 | 120.9° | 119.9° |
C17 | C18 | C19 | 118.8° | 119.9° |
C18 | C17 | H16 | 119.6° | 120.0° |
C17 | C16 | C15 | 120.5° | 120.0° |
C17 | C16 | C21 | 119.1° | 120.1° |
C16 | C17 | H16 | 119.5° | 120.0° |
C15 | C16 | C21 | 120.4° | 120.0° |
C16 | C15 | H12 | 108.2° | 109.5° |
C16 | C15 | H13 | 108.2° | 109.5° |
C18 | C19 | C20 | 120.5° | 119.9° |
C18 | C19 | H17 | 119.7° | 120.0° |
C16 | C21 | C20 | 120.5° | 120.1° |
C16 | C21 | H19 | 119.7° | 119.9° |
C19 | C20 | C21 | 120.2° | 120.1° |
C20 | C19 | H17 | 119.8° | 120.1° |
C19 | C20 | H18 | 119.9° | 120.0° |
C21 | C20 | H18 | 119.9° | 119.9° |
C20 | C21 | H19 | 119.8° | 120.0° |
H12 | C15 | H13 | 109.5° | 109.4° |
H14 | N2 | H15 | 120.0° | 120.0° |
H20 | N3 | H21 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S2 | C10 | C9 | C11 | 179.0° | 179.7° |
S2 | C10 | C9 | C8 | 179.6° | 180.0° |
C10 | S2 | C12 | C14 | 179.6° | 180.0° |
C10 | S2 | C12 | C13 | 1.0° | 0.2° |
S2 | C10 | C11 | C13 | 0.6° | 0.3° |
S2 | C10 | C11 | C6 | 179.3° | 179.7° |
S2 | C10 | C9 | H10 | 0.4° | 0.2° |
C12 | S2 | C10 | C9 | 180.0° | 180.0° |
S2 | C12 | C14 | O2 | 7.6° | 180.0° |
C12 | S2 | C10 | C11 | 0.9° | 0.3° |
S2 | C12 | C14 | C13 | 179.2° | 179.7° |
S2 | C12 | C14 | N2 | 171.7° | 0.0° |
S2 | C12 | C13 | C11 | 0.9° | 0.1° |
S2 | C12 | C13 | H11 | 179.1° | 179.8° |
C10 | C9 | C8 | H10 | 180.0° | 179.8° |
C10 | C9 | C8 | C7 | 0.3° | 0.0° |
C9 | C10 | C11 | C13 | 179.7° | 180.0° |
C9 | C10 | C11 | C6 | 0.2° | 0.6° |
C10 | C9 | C8 | H9 | 179.8° | 179.9° |
C8 | C9 | C10 | C11 | 0.5° | 0.3° |
C9 | C8 | C7 | H9 | 180.0° | 179.9° |
C9 | C8 | C7 | C6 | 0.4° | 0.0° |
C9 | C8 | C7 | H8 | 179.6° | 180.0° |
O2 | C14 | C12 | N2 | 179.3° | 179.9° |
O2 | C14 | C12 | C13 | 171.6° | 0.3° |
O2 | C14 | N2 | H14 | 0.0° | 180.0° |
O2 | C14 | N2 | H15 | 180.0° | 0.0° |
C10 | C11 | C13 | C12 | 0.2° | 0.1° |
C10 | C11 | C13 | C6 | 179.9° | 179.3° |
C10 | C11 | C6 | C7 | 0.5° | 0.6° |
C10 | C11 | C6 | C3 | 179.8° | 179.7° |
C11 | C10 | C9 | H10 | 179.5° | 179.9° |
C10 | C11 | C13 | H11 | 179.8° | 180.0° |
C8 | C7 | C6 | C11 | 0.8° | 0.3° |
C8 | C7 | C6 | H8 | 180.0° | 180.0° |
C8 | C7 | C6 | C3 | 179.9° | 180.0° |
C7 | C8 | C9 | H10 | 179.7° | 179.8° |
C14 | C12 | C13 | C11 | 179.8° | 179.9° |
C14 | C12 | C13 | H11 | 0.2° | 0.1° |
C12 | C14 | N2 | H14 | 179.2° | 0.0° |
C12 | C14 | N2 | H15 | 0.8° | 180.0° |
N2 | C14 | C12 | C13 | 9.1° | 179.7° |
C14 | N2 | H14 | H15 | 180.0° | 180.0° |
C12 | C13 | C11 | H11 | 180.0° | 179.9° |
C12 | C13 | C11 | C6 | 179.9° | 179.4° |
C13 | C11 | C6 | C7 | 179.6° | 179.9° |
C13 | C11 | C6 | C3 | 0.3° | 0.4° |
C11 | C6 | C7 | C3 | 179.3° | 179.7° |
C11 | C6 | C3 | C4 | 30.2° | 129.7° |
C11 | C6 | C3 | S1 | 149.2° | 50.0° |
C11 | C6 | C7 | H8 | 179.2° | 179.7° |
C6 | C11 | C13 | H11 | 0.1° | 0.6° |
C7 | C6 | C3 | C4 | 149.1° | 50.0° |
C7 | C6 | C3 | S1 | 31.5° | 130.3° |
C6 | C7 | C8 | H9 | 179.6° | 179.9° |
C6 | C3 | C4 | S1 | 179.5° | 179.7° |
C6 | C3 | C4 | C5 | 156.9° | 180.0° |
C6 | C3 | S1 | C2 | 162.4° | 179.7° |
C6 | C3 | C4 | H4 | 23.1° | 0.3° |
C3 | C6 | C7 | H8 | 0.1° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.7° |
C4 | C3 | S1 | C2 | 17.1° | 0.0° |
C3 | C4 | C5 | C2 | 17.4° | 0.5° |
C3 | C4 | C5 | H6 | 162.7° | 180.0° |
S1 | C3 | C4 | C5 | 22.6° | 0.3° |
C3 | S1 | C2 | C5 | 7.5° | 0.2° |
C3 | S1 | C2 | C1 | 171.3° | 180.0° |
S1 | C3 | C4 | H4 | 157.4° | 180.0° |
C4 | C5 | C2 | S1 | 3.8° | 0.4° |
C4 | C5 | C2 | H6 | 180.0° | 179.6° |
C4 | C5 | C2 | C1 | 177.6° | 179.8° |
S1 | C2 | C5 | C1 | 178.6° | 179.7° |
S1 | C2 | C1 | O1 | 10.0° | 179.9° |
S1 | C2 | C1 | N1 | 174.0° | 0.0° |
S1 | C2 | C5 | H6 | 176.2° | 180.0° |
C5 | C2 | C1 | O1 | 168.5° | 0.2° |
C5 | C2 | C1 | N1 | 7.5° | 179.7° |
C2 | C5 | C4 | H4 | 162.6° | 179.8° |
C2 | C1 | O1 | N1 | 175.9° | 179.9° |
C2 | C1 | N1 | C15 | 53.0° | 180.0° |
C2 | C1 | N1 | H1 | 127.0° | 0.2° |
C1 | C2 | C5 | H6 | 2.4° | 0.3° |
O1 | C1 | N1 | C15 | 131.0° | 0.1° |
O1 | C1 | N1 | H1 | 49.0° | 179.7° |
C1 | N1 | C15 | H1 | 180.0° | 179.8° |
C1 | N1 | C15 | C16 | 151.6° | 179.7° |
C1 | N1 | C15 | H12 | 30.9° | 60.2° |
C1 | N1 | C15 | H13 | 87.7° | 59.7° |
N1 | C15 | C16 | C17 | 85.6° | 89.7° |
N1 | C15 | C16 | H12 | 120.7° | 120.0° |
N1 | C15 | C16 | H13 | 120.7° | 120.0° |
N1 | C15 | C16 | C21 | 95.6° | 90.0° |
N1 | C15 | H12 | H13 | 117.8° | 120.0° |
N3 | C18 | C17 | C19 | 179.9° | 179.9° |
N3 | C18 | C17 | C16 | 179.8° | 180.0° |
N3 | C18 | C19 | C20 | 179.9° | 179.9° |
N3 | C18 | C17 | H16 | 0.2° | 0.1° |
N3 | C18 | C19 | H17 | 0.1° | 0.0° |
C18 | N3 | H20 | H21 | 120.0° | 180.0° |
C18 | C17 | C16 | H16 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 179.5° | 179.9° |
C18 | C17 | C16 | C21 | 0.7° | 0.2° |
C17 | C18 | C19 | C20 | 0.0° | 0.0° |
C17 | C18 | C19 | H17 | 180.0° | 179.9° |
C17 | C18 | N3 | H20 | 180.0° | 0.0° |
C17 | C18 | N3 | H21 | 60.0° | 180.0° |
C17 | C16 | C15 | C21 | 178.8° | 179.7° |
C16 | C17 | C18 | C19 | 0.3° | 0.0° |
C17 | C16 | C21 | C20 | 0.7° | 0.5° |
C17 | C16 | C15 | H12 | 35.1° | 150.2° |
C17 | C16 | C15 | H13 | 153.7° | 30.3° |
C17 | C16 | C21 | H19 | 179.3° | 179.7° |
C15 | C16 | C21 | C20 | 179.5° | 179.8° |
C16 | C15 | N1 | H1 | 28.4° | 0.0° |
C16 | C15 | H12 | H13 | 117.7° | 120.0° |
C15 | C16 | C17 | H16 | 0.5° | 0.0° |
C15 | C16 | C21 | H19 | 0.5° | 0.0° |
C18 | C19 | C20 | H17 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.0° | 0.2° |
C19 | C18 | C17 | H16 | 179.7° | 180.0° |
C18 | C19 | C20 | H18 | 180.0° | 180.0° |
C19 | C18 | N3 | H20 | 0.1° | 179.9° |
C19 | C18 | N3 | H21 | 120.1° | 0.0° |
C16 | C21 | C20 | C19 | 0.4° | 0.5° |
C16 | C21 | C20 | H19 | 180.0° | 179.8° |
C21 | C16 | C15 | H12 | 143.7° | 30.0° |
C21 | C16 | C15 | H13 | 25.1° | 150.0° |
C21 | C16 | C17 | H16 | 179.3° | 179.8° |
C16 | C21 | C20 | H18 | 179.6° | 179.8° |
C19 | C20 | C21 | H18 | 180.0° | 179.8° |
C19 | C20 | C21 | H19 | 179.6° | 179.7° |
C21 | C20 | C19 | H17 | 180.0° | 179.8° |
H1 | N1 | C15 | H12 | 149.1° | 120.0° |
H1 | N1 | C15 | H13 | 92.3° | 120.0° |
H4 | C4 | C5 | H6 | 17.4° | 0.2° |
H8 | C7 | C8 | H9 | 0.5° | 0.1° |
H9 | C8 | C9 | H10 | 0.2° | 0.1° |
H17 | C19 | C20 | H18 | 0.0° | 0.1° |
H18 | C20 | C21 | H19 | 0.4° | 0.1° |