JY3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C1 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
C1 | N4 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
C2 | S6 | sing | 1.76Å | 1.66Å | Aromatic |
C3 | N7 | sing | 1.36Å | 1.41Å | Aromatic |
C3 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
N4 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
C5 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
C5 | N11 | sing | 1.35Å | 1.39Å | Aromatic |
S6 | C12 | sing | 1.71Å | 1.72Å | Aromatic |
N7 | C9 | doub | 1.31Å | 1.41Å | Aromatic |
C8 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
C9 | S13 | sing | 1.76Å | 1.69Å | |
N11 | C12 | doub | 1.28Å | 1.31Å | Aromatic |
S13 | C14 | sing | 1.81Å | 1.81Å | |
C14 | C15 | sing | 1.51Å | 1.50Å | |
C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
C15 | N17 | sing | 1.32Å | 1.37Å | Aromatic |
C16 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
N17 | C19 | doub | 1.32Å | 1.35Å | Aromatic |
C18 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
C18 | O21 | sing | 1.36Å | 1.37Å | |
C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | C22 | sing | 1.51Å | 1.48Å | |
O21 | C23 | sing | 1.43Å | 1.45Å | |
C23 | C24 | sing | 1.53Å | 1.52Å | |
C23 | C25 | sing | 1.53Å | 1.52Å | |
N4 | H1 | sing | 0.97Å | 1.00Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C10 | H4 | sing | 1.08Å | 1.08Å | |
C12 | H5 | sing | 1.08Å | 1.08Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
C24 | H14 | sing | 1.09Å | 1.10Å | |
C24 | H15 | sing | 1.09Å | 1.10Å | |
C24 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C3 | 118.0° | 120.1° |
C2 | C1 | N4 | 131.1° | 133.7° |
C1 | C2 | C5 | 119.3° | 120.1° |
C1 | C2 | S6 | 130.4° | 131.9° |
C3 | C1 | N4 | 110.9° | 106.3° |
C1 | C3 | N7 | 105.2° | 107.2° |
C1 | C3 | C8 | 122.4° | 119.4° |
C1 | N4 | C9 | 104.6° | 107.2° |
C1 | N4 | H1 | 127.7° | 126.4° |
C5 | C2 | S6 | 110.3° | 108.0° |
C2 | C5 | C10 | 121.9° | 118.8° |
C2 | C5 | N11 | 112.8° | 111.8° |
C2 | S6 | C12 | 90.9° | 90.8° |
N7 | C3 | C8 | 132.4° | 133.3° |
C3 | N7 | C9 | 106.6° | 109.6° |
C3 | C8 | C10 | 119.3° | 120.5° |
C3 | C8 | H3 | 120.3° | 119.7° |
N4 | C9 | N7 | 112.6° | 109.7° |
N4 | C9 | S13 | 126.9° | 125.1° |
C9 | N4 | H1 | 127.7° | 126.4° |
C10 | C5 | N11 | 125.2° | 129.4° |
C5 | C10 | C8 | 119.0° | 121.1° |
C5 | C10 | H4 | 120.5° | 119.4° |
C5 | N11 | C12 | 110.9° | 117.8° |
S6 | C12 | N11 | 115.0° | 111.5° |
S6 | C12 | H5 | 122.5° | 124.3° |
N7 | C9 | S13 | 120.4° | 125.1° |
C10 | C8 | H3 | 120.3° | 119.8° |
C8 | C10 | H4 | 120.5° | 119.5° |
C9 | S13 | C14 | 105.3° | 100.0° |
N11 | C12 | H5 | 122.5° | 124.2° |
S13 | C14 | C15 | 104.9° | 109.5° |
S13 | C14 | H6 | 110.6° | 109.5° |
S13 | C14 | H7 | 110.6° | 109.4° |
C14 | C15 | C16 | 118.7° | 119.5° |
C14 | C15 | N17 | 119.6° | 119.6° |
C15 | C14 | H6 | 110.6° | 109.5° |
C15 | C14 | H7 | 110.6° | 109.4° |
C16 | C15 | N17 | 121.7° | 120.8° |
C15 | C16 | C18 | 118.5° | 119.0° |
C15 | C16 | H8 | 120.8° | 120.5° |
C15 | N17 | C19 | 118.3° | 121.9° |
C16 | C18 | C20 | 120.4° | 118.3° |
C16 | C18 | O21 | 123.3° | 120.8° |
C18 | C16 | H8 | 120.7° | 120.5° |
N17 | C19 | C20 | 124.5° | 120.9° |
N17 | C19 | H9 | 117.8° | 119.6° |
C20 | C18 | O21 | 116.3° | 120.9° |
C18 | C20 | C19 | 116.7° | 119.1° |
C18 | C20 | C22 | 123.2° | 120.4° |
C18 | O21 | C23 | 117.6° | 117.0° |
C19 | C20 | C22 | 120.2° | 120.5° |
C20 | C19 | H9 | 117.8° | 119.6° |
C20 | C22 | H10 | 109.5° | 109.4° |
C20 | C22 | H11 | 109.4° | 109.4° |
C20 | C22 | H12 | 109.4° | 109.5° |
O21 | C23 | C24 | 107.4° | 109.5° |
O21 | C23 | C25 | 107.0° | 109.5° |
O21 | C23 | H13 | 111.7° | 109.5° |
C24 | C23 | C25 | 109.4° | 109.5° |
C24 | C23 | H13 | 110.6° | 109.5° |
C23 | C24 | H14 | 109.5° | 109.5° |
C23 | C24 | H15 | 109.5° | 109.5° |
C23 | C24 | H16 | 109.5° | 109.5° |
C25 | C23 | H13 | 110.6° | 109.4° |
C23 | C25 | H17 | 109.5° | 109.5° |
C23 | C25 | H18 | 109.5° | 109.5° |
C23 | C25 | H19 | 109.5° | 109.5° |
H6 | C14 | H7 | 109.5° | 109.5° |
H10 | C22 | H11 | 109.5° | 109.5° |
H10 | C22 | H12 | 109.5° | 109.5° |
H11 | C22 | H12 | 109.5° | 109.4° |
H14 | C24 | H15 | 109.5° | 109.5° |
H14 | C24 | H16 | 109.5° | 109.5° |
H15 | C24 | H16 | 109.4° | 109.5° |
H17 | C25 | H18 | 109.5° | 109.5° |
H17 | C25 | H19 | 109.4° | 109.5° |
H18 | C25 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C3 | N4 | 179.7° | 179.7° |
C1 | C2 | C5 | S6 | 179.1° | 180.0° |
C2 | C1 | C3 | N7 | 179.4° | 180.0° |
C2 | C1 | C3 | C8 | 0.5° | 0.0° |
C2 | C1 | N4 | C9 | 179.6° | 180.0° |
C1 | C2 | C5 | C10 | 0.9° | 0.0° |
C1 | C2 | C5 | N11 | 179.8° | 180.0° |
C1 | C2 | S6 | C12 | 179.9° | 180.0° |
C2 | C1 | N4 | H1 | 0.3° | 0.1° |
C3 | C1 | C2 | C5 | 0.8° | 0.0° |
C3 | C1 | C2 | S6 | 179.7° | 180.0° |
C1 | C3 | N7 | C8 | 178.7° | 180.0° |
C3 | C1 | N4 | C9 | 0.0° | 0.3° |
C1 | C3 | N7 | C9 | 1.4° | 0.1° |
C1 | C3 | C8 | C10 | 0.3° | 0.0° |
C3 | C1 | N4 | H1 | 180.0° | 179.8° |
C1 | C3 | C8 | H3 | 179.7° | 179.9° |
N4 | C1 | C2 | C5 | 179.6° | 179.7° |
N4 | C1 | C2 | S6 | 0.7° | 0.3° |
N4 | C1 | C3 | N7 | 0.9° | 0.3° |
N4 | C1 | C3 | C8 | 179.8° | 179.8° |
C1 | N4 | C9 | H1 | 180.0° | 179.9° |
C1 | N4 | C9 | N7 | 0.9° | 0.2° |
C1 | N4 | C9 | S13 | 180.0° | 180.0° |
C2 | C5 | C10 | N11 | 178.7° | 180.0° |
C5 | C2 | S6 | C12 | 0.9° | 0.0° |
C2 | C5 | C10 | C8 | 0.7° | 0.0° |
C2 | C5 | N11 | C12 | 0.7° | 0.0° |
C2 | C5 | C10 | H4 | 179.3° | 180.0° |
S6 | C2 | C5 | C10 | 179.9° | 180.0° |
S6 | C2 | C5 | N11 | 1.1° | 0.0° |
C2 | S6 | C12 | N11 | 0.5° | 0.0° |
C2 | S6 | C12 | H5 | 179.5° | 180.0° |
C3 | N7 | C9 | N4 | 1.5° | 0.1° |
N7 | C3 | C8 | C10 | 178.9° | 180.0° |
C3 | N7 | C9 | S13 | 179.3° | 179.8° |
N7 | C3 | C8 | H3 | 1.2° | 0.0° |
C3 | C8 | C10 | C5 | 0.4° | 0.0° |
C8 | C3 | N7 | C9 | 179.9° | 179.9° |
C3 | C8 | C10 | H3 | 180.0° | 180.0° |
C3 | C8 | C10 | H4 | 179.6° | 180.0° |
N4 | C9 | N7 | S13 | 179.2° | 179.8° |
N4 | C9 | S13 | C14 | 32.0° | 180.0° |
C5 | C10 | C8 | H4 | 180.0° | 180.0° |
C10 | C5 | N11 | C12 | 179.5° | 180.0° |
C5 | C10 | C8 | H3 | 179.6° | 180.0° |
C5 | N11 | C12 | S6 | 0.0° | 0.0° |
N11 | C5 | C10 | C8 | 179.4° | 180.0° |
N11 | C5 | C10 | H4 | 0.7° | 0.0° |
C5 | N11 | C12 | H5 | 180.0° | 180.0° |
S6 | C12 | N11 | H5 | 180.0° | 179.9° |
N7 | C9 | S13 | C14 | 147.1° | 0.2° |
N7 | C9 | N4 | H1 | 179.1° | 179.8° |
C9 | S13 | C14 | C15 | 179.9° | 180.0° |
S13 | C9 | N4 | H1 | 0.0° | 0.1° |
C9 | S13 | C14 | H6 | 60.9° | 60.0° |
C9 | S13 | C14 | H7 | 60.6° | 60.1° |
S13 | C14 | C15 | H6 | 119.3° | 120.0° |
S13 | C14 | C15 | H7 | 119.3° | 119.9° |
S13 | C14 | C15 | C16 | 79.0° | 90.0° |
S13 | C14 | C15 | N17 | 100.4° | 90.2° |
S13 | C14 | H6 | H7 | 122.2° | 120.0° |
C14 | C15 | C16 | N17 | 179.4° | 179.8° |
C14 | C15 | C16 | C18 | 179.3° | 180.0° |
C14 | C15 | N17 | C19 | 178.8° | 180.0° |
C15 | C14 | H6 | H7 | 122.1° | 120.0° |
C14 | C15 | C16 | H8 | 0.7° | 0.1° |
C15 | C16 | C18 | H8 | 180.0° | 180.0° |
C16 | C15 | N17 | C19 | 0.6° | 0.2° |
C15 | C16 | C18 | C20 | 1.0° | 0.0° |
C15 | C16 | C18 | O21 | 178.0° | 180.0° |
C16 | C15 | C14 | H6 | 40.3° | 30.0° |
C16 | C15 | C14 | H7 | 161.7° | 150.0° |
N17 | C15 | C16 | C18 | 0.0° | 0.2° |
C15 | N17 | C19 | C20 | 0.1° | 0.0° |
N17 | C15 | C14 | H6 | 140.4° | 149.8° |
N17 | C15 | C14 | H7 | 18.9° | 29.7° |
N17 | C15 | C16 | H8 | 180.0° | 179.8° |
C15 | N17 | C19 | H9 | 179.8° | 180.0° |
C16 | C18 | C20 | O21 | 177.2° | 180.0° |
C16 | C18 | C20 | C19 | 1.3° | 0.3° |
C16 | C18 | C20 | C22 | 179.4° | 180.0° |
C16 | C18 | O21 | C23 | 53.6° | 5.5° |
N17 | C19 | C20 | C18 | 0.8° | 0.2° |
N17 | C19 | C20 | H9 | 180.0° | 180.0° |
N17 | C19 | C20 | C22 | 179.9° | 180.0° |
C18 | C20 | C19 | C22 | 179.3° | 179.8° |
C20 | C18 | O21 | C23 | 129.3° | 174.5° |
C20 | C18 | C16 | H8 | 179.0° | 179.9° |
C18 | C20 | C19 | H9 | 179.2° | 179.7° |
C18 | C20 | C22 | H10 | 89.6° | 90.0° |
C18 | C20 | C22 | H11 | 150.4° | 150.0° |
C18 | C20 | C22 | H12 | 30.4° | 30.1° |
O21 | C18 | C20 | C19 | 178.6° | 179.8° |
O21 | C18 | C20 | C22 | 2.1° | 0.0° |
C18 | O21 | C23 | C24 | 79.3° | 154.7° |
C18 | O21 | C23 | C25 | 163.3° | 85.3° |
O21 | C18 | C16 | H8 | 2.0° | 0.0° |
C18 | O21 | C23 | H13 | 42.1° | 34.7° |
C19 | C20 | C22 | H10 | 89.6° | 89.8° |
C19 | C20 | C22 | H11 | 30.3° | 30.2° |
C19 | C20 | C22 | H12 | 150.3° | 150.2° |
C22 | C20 | C19 | H9 | 0.1° | 0.0° |
C20 | C22 | H10 | H11 | 120.0° | 119.9° |
C20 | C22 | H10 | H12 | 120.0° | 120.1° |
C20 | C22 | H11 | H12 | 120.0° | 120.0° |
O21 | C23 | C24 | C25 | 115.8° | 120.0° |
O21 | C23 | C24 | H13 | 122.1° | 120.0° |
O21 | C23 | C25 | H13 | 121.9° | 120.0° |
O21 | C23 | C24 | H14 | 180.0° | 60.0° |
O21 | C23 | C24 | H15 | 60.0° | 180.0° |
O21 | C23 | C24 | H16 | 60.0° | 60.0° |
O21 | C23 | C25 | H17 | 180.0° | 180.0° |
O21 | C23 | C25 | H18 | 60.0° | 60.0° |
O21 | C23 | C25 | H19 | 60.0° | 60.0° |
C24 | C23 | C25 | H13 | 122.1° | 120.0° |
C23 | C24 | H14 | H15 | 120.0° | 120.0° |
C23 | C24 | H14 | H16 | 120.0° | 120.0° |
C23 | C24 | H15 | H16 | 120.0° | 120.0° |
C24 | C23 | C25 | H17 | 64.0° | 60.0° |
C24 | C23 | C25 | H18 | 56.0° | 60.0° |
C24 | C23 | C25 | H19 | 176.1° | 180.0° |
C25 | C23 | C24 | H14 | 64.2° | 60.0° |
C25 | C23 | C24 | H15 | 175.8° | 60.0° |
C25 | C23 | C24 | H16 | 55.8° | 180.0° |
C23 | C25 | H17 | H18 | 120.0° | 120.0° |
C23 | C25 | H17 | H19 | 120.0° | 120.0° |
C23 | C25 | H18 | H19 | 120.0° | 120.0° |
H3 | C8 | C10 | H4 | 0.4° | 0.1° |
H10 | C22 | H11 | H12 | 120.0° | 120.0° |
H13 | C23 | C24 | H14 | 57.8° | 180.0° |
H13 | C23 | C24 | H15 | 62.2° | 60.0° |
H13 | C23 | C24 | H16 | 177.9° | 60.0° |
H13 | C23 | C25 | H17 | 58.1° | 60.0° |
H13 | C23 | C25 | H18 | 178.1° | 180.0° |
H13 | C23 | C25 | H19 | 61.8° | 60.0° |
H14 | C24 | H15 | H16 | 120.0° | 120.0° |
H17 | C25 | H18 | H19 | 120.0° | 120.0° |