93Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O12 | S1 | doub | 1.42Å | 1.43Å | |
C23 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C25 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
S1 | C7 | sing | 1.76Å | 1.75Å | |
S1 | O9 | doub | 1.42Å | 1.43Å | |
S1 | N4 | sing | 1.66Å | 1.63Å | |
C7 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C29 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
C19 | CL21 | sing | 1.74Å | 1.73Å | |
N4 | C5 | sing | 1.35Å | 1.38Å | |
C5 | O15 | doub | 1.22Å | 1.23Å | |
C5 | N17 | sing | 1.35Å | 1.35Å | |
N17 | C28 | sing | 1.46Å | 1.45Å | |
C28 | C31 | sing | 1.53Å | 1.50Å | |
C33 | C31 | sing | 1.53Å | 1.49Å | |
C33 | C34 | sing | 1.53Å | 1.51Å | |
C32 | C34 | sing | 1.53Å | 1.48Å | |
C32 | C27 | sing | 1.53Å | 1.51Å | |
C27 | N18 | sing | 1.47Å | 1.44Å | |
N18 | C6 | sing | 1.35Å | 1.34Å | |
C6 | O16 | doub | 1.22Å | 1.24Å | |
C6 | N3 | sing | 1.35Å | 1.40Å | |
N3 | S2 | sing | 1.66Å | 1.64Å | |
S2 | C8 | sing | 1.76Å | 1.76Å | |
S2 | O10 | doub | 1.42Å | 1.43Å | |
S2 | O11 | doub | 1.42Å | 1.43Å | |
C8 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
C20 | CL22 | sing | 1.74Å | 1.71Å | |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C23 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.08Å | 1.08Å | |
C25 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.08Å | 1.08Å | |
C27 | H7 | sing | 1.09Å | 1.10Å | |
C27 | H8 | sing | 1.09Å | 1.10Å | |
C28 | H9 | sing | 1.09Å | 1.10Å | |
C28 | H10 | sing | 1.09Å | 1.10Å | |
C29 | H11 | sing | 1.08Å | 1.08Å | |
C30 | H12 | sing | 1.08Å | 1.08Å | |
C31 | H13 | sing | 1.09Å | 1.10Å | |
C31 | H14 | sing | 1.09Å | 1.10Å | |
C32 | H15 | sing | 1.09Å | 1.10Å | |
C32 | H16 | sing | 1.09Å | 1.10Å | |
C33 | H17 | sing | 1.09Å | 1.10Å | |
C33 | H18 | sing | 1.09Å | 1.10Å | |
C34 | H19 | sing | 1.09Å | 1.10Å | |
C34 | H20 | sing | 1.09Å | 1.10Å | |
N17 | H21 | sing | 0.97Å | 1.00Å | |
N18 | H22 | sing | 0.97Å | 1.00Å | |
N3 | H23 | sing | 0.97Å | 1.00Å | |
N4 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O12 | S1 | C7 | 107.8° | 106.4° |
O12 | S1 | O9 | 119.6° | 123.1° |
O12 | S1 | N4 | 106.4° | 106.4° |
C25 | C23 | C7 | 119.2° | 120.0° |
C23 | C25 | C29 | 120.5° | 120.0° |
C25 | C23 | H3 | 120.4° | 120.0° |
C23 | C25 | H5 | 119.7° | 120.0° |
C23 | C7 | S1 | 119.8° | 120.0° |
C23 | C7 | C13 | 121.3° | 120.0° |
C7 | C23 | H3 | 120.4° | 119.9° |
C25 | C29 | C19 | 118.9° | 120.0° |
C29 | C25 | H5 | 119.7° | 120.0° |
C25 | C29 | H11 | 120.6° | 120.0° |
C7 | S1 | O9 | 108.0° | 106.4° |
C7 | S1 | N4 | 106.3° | 107.2° |
S1 | C7 | C13 | 118.9° | 120.0° |
O9 | S1 | N4 | 108.0° | 106.4° |
S1 | N4 | C5 | 125.7° | 120.0° |
S1 | N4 | H24 | 117.2° | 120.0° |
C7 | C13 | C19 | 118.2° | 120.0° |
C7 | C13 | H2 | 120.9° | 120.0° |
C29 | C19 | C13 | 122.0° | 120.0° |
C29 | C19 | CL21 | 119.2° | 120.0° |
C19 | C29 | H11 | 120.5° | 120.0° |
C13 | C19 | CL21 | 118.9° | 120.0° |
C19 | C13 | H2 | 120.9° | 120.0° |
N4 | C5 | O15 | 122.0° | 120.0° |
N4 | C5 | N17 | 114.7° | 120.0° |
C5 | N4 | H24 | 117.1° | 120.0° |
O15 | C5 | N17 | 123.3° | 120.0° |
C5 | N17 | C28 | 122.4° | 120.0° |
C5 | N17 | H21 | 118.8° | 120.0° |
N17 | C28 | C31 | 111.3° | 109.5° |
N17 | C28 | H9 | 109.0° | 109.4° |
N17 | C28 | H10 | 109.0° | 109.5° |
C28 | N17 | H21 | 118.8° | 120.0° |
C28 | C31 | C33 | 113.1° | 109.5° |
C31 | C28 | H9 | 109.0° | 109.5° |
C31 | C28 | H10 | 109.0° | 109.5° |
C28 | C31 | H13 | 108.6° | 109.5° |
C28 | C31 | H14 | 108.6° | 109.4° |
C31 | C33 | C34 | 113.5° | 109.5° |
C33 | C31 | H13 | 108.6° | 109.6° |
C33 | C31 | H14 | 108.6° | 109.5° |
C31 | C33 | H17 | 108.5° | 109.5° |
C31 | C33 | H18 | 108.4° | 109.5° |
C33 | C34 | C32 | 112.7° | 109.5° |
C34 | C33 | H17 | 108.5° | 109.5° |
C34 | C33 | H18 | 108.5° | 109.5° |
C33 | C34 | H19 | 108.7° | 109.5° |
C33 | C34 | H20 | 108.6° | 109.5° |
C34 | C32 | C27 | 112.8° | 109.5° |
C34 | C32 | H15 | 108.6° | 109.5° |
C34 | C32 | H16 | 108.6° | 109.5° |
C32 | C34 | H19 | 108.6° | 109.4° |
C32 | C34 | H20 | 108.7° | 109.5° |
C32 | C27 | N18 | 111.2° | 109.5° |
C32 | C27 | H7 | 109.0° | 109.5° |
C32 | C27 | H8 | 109.0° | 109.5° |
C27 | C32 | H15 | 108.6° | 109.4° |
C27 | C32 | H16 | 108.6° | 109.5° |
C27 | N18 | C6 | 121.7° | 120.0° |
N18 | C27 | H7 | 109.0° | 109.5° |
N18 | C27 | H8 | 109.1° | 109.5° |
C27 | N18 | H22 | 119.2° | 120.0° |
N18 | C6 | O16 | 122.8° | 120.0° |
N18 | C6 | N3 | 114.3° | 120.0° |
C6 | N18 | H22 | 119.1° | 120.0° |
O16 | C6 | N3 | 122.9° | 120.0° |
C6 | N3 | S2 | 126.9° | 120.0° |
C6 | N3 | H23 | 116.6° | 120.0° |
N3 | S2 | C8 | 106.5° | 107.2° |
N3 | S2 | O10 | 107.8° | 106.4° |
N3 | S2 | O11 | 106.9° | 106.4° |
S2 | N3 | H23 | 116.6° | 120.0° |
C8 | S2 | O10 | 107.8° | 106.4° |
C8 | S2 | O11 | 107.8° | 106.4° |
S2 | C8 | C24 | 119.9° | 120.0° |
S2 | C8 | C14 | 119.0° | 120.0° |
O10 | S2 | O11 | 119.3° | 123.1° |
C24 | C8 | C14 | 121.1° | 120.0° |
C8 | C24 | C26 | 119.0° | 120.0° |
C8 | C24 | H4 | 120.5° | 120.0° |
C8 | C14 | C20 | 118.3° | 120.0° |
C8 | C14 | H1 | 120.9° | 120.0° |
C24 | C26 | C30 | 120.8° | 120.0° |
C26 | C24 | H4 | 120.5° | 120.0° |
C24 | C26 | H6 | 119.6° | 120.0° |
C14 | C20 | C30 | 122.0° | 119.9° |
C14 | C20 | CL22 | 118.9° | 120.0° |
C20 | C14 | H1 | 120.8° | 120.0° |
C26 | C30 | C20 | 118.8° | 120.0° |
C30 | C26 | H6 | 119.6° | 120.0° |
C26 | C30 | H12 | 120.6° | 120.0° |
C30 | C20 | CL22 | 119.1° | 120.1° |
C20 | C30 | H12 | 120.6° | 120.0° |
H7 | C27 | H8 | 109.5° | 109.5° |
H9 | C28 | H10 | 109.5° | 109.4° |
H13 | C31 | H14 | 109.5° | 109.5° |
H15 | C32 | H16 | 109.5° | 109.5° |
H17 | C33 | H18 | 109.5° | 109.4° |
H19 | C34 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O12 | S1 | C7 | C23 | 39.5° | 23.3° |
O12 | S1 | C7 | O9 | 130.5° | 132.9° |
O12 | S1 | C7 | N4 | 113.8° | 113.5° |
O12 | S1 | O9 | N4 | 121.8° | 122.9° |
O12 | S1 | C7 | C13 | 139.6° | 156.5° |
O12 | S1 | N4 | C5 | 165.9° | 48.6° |
O12 | S1 | N4 | H24 | 14.0° | 131.5° |
C25 | C23 | C7 | H3 | 180.0° | 179.9° |
C23 | C25 | C29 | H5 | 180.0° | 180.0° |
C25 | C23 | C7 | S1 | 179.6° | 179.7° |
C25 | C23 | C7 | C13 | 0.6° | 0.0° |
C23 | C25 | C29 | C19 | 0.2° | 0.0° |
C23 | C25 | C29 | H11 | 179.9° | 179.9° |
C7 | C23 | C25 | C29 | 0.4° | 0.0° |
C23 | C7 | S1 | C13 | 179.1° | 179.7° |
C23 | C7 | S1 | O9 | 169.9° | 156.2° |
C23 | C7 | S1 | N4 | 74.3° | 90.2° |
C23 | C7 | C13 | C19 | 0.4° | 0.0° |
C23 | C7 | C13 | H2 | 179.6° | 180.0° |
C7 | C23 | C25 | H5 | 179.6° | 180.0° |
C25 | C29 | C19 | H11 | 180.0° | 179.9° |
C25 | C29 | C19 | C13 | 0.0° | 0.0° |
C25 | C29 | C19 | CL21 | 180.0° | 180.0° |
C29 | C25 | C23 | H3 | 179.6° | 180.0° |
C7 | S1 | O9 | N4 | 114.6° | 114.1° |
S1 | C7 | C13 | C19 | 179.5° | 179.7° |
C7 | S1 | N4 | C5 | 79.4° | 65.0° |
S1 | C7 | C13 | H2 | 0.6° | 0.3° |
S1 | C7 | C23 | H3 | 0.4° | 0.2° |
C7 | S1 | N4 | H24 | 100.7° | 115.0° |
O9 | S1 | C7 | C13 | 9.1° | 23.6° |
O9 | S1 | N4 | C5 | 36.4° | 178.6° |
O9 | S1 | N4 | H24 | 143.6° | 1.4° |
N4 | S1 | C7 | C13 | 106.6° | 90.0° |
S1 | N4 | C5 | H24 | 180.0° | 180.0° |
S1 | N4 | C5 | O15 | 1.0° | 0.1° |
S1 | N4 | C5 | N17 | 180.0° | 179.8° |
C7 | C13 | C19 | C29 | 0.1° | 0.0° |
C7 | C13 | C19 | H2 | 180.0° | 180.0° |
C7 | C13 | C19 | CL21 | 179.8° | 180.0° |
C13 | C7 | C23 | H3 | 179.4° | 180.0° |
C29 | C19 | C13 | CL21 | 180.0° | 180.0° |
C29 | C19 | C13 | H2 | 179.9° | 180.0° |
C19 | C29 | C25 | H5 | 179.8° | 180.0° |
C13 | C19 | C29 | H11 | 180.0° | 180.0° |
CL21 | C19 | C13 | H2 | 0.1° | 0.0° |
CL21 | C19 | C29 | H11 | 0.0° | 0.0° |
N4 | C5 | O15 | N17 | 178.9° | 179.7° |
N4 | C5 | N17 | C28 | 180.0° | 179.7° |
N4 | C5 | N17 | H21 | 0.0° | 0.3° |
O15 | C5 | N17 | C28 | 1.0° | 0.0° |
O15 | C5 | N17 | H21 | 179.0° | 180.0° |
O15 | C5 | N4 | H24 | 179.0° | 180.0° |
C5 | N17 | C28 | H21 | 180.0° | 180.0° |
C5 | N17 | C28 | C31 | 83.8° | 180.0° |
C5 | N17 | C28 | H9 | 36.5° | 60.0° |
C5 | N17 | C28 | H10 | 156.0° | 60.0° |
N17 | C5 | N4 | H24 | 0.0° | 0.3° |
N17 | C28 | C31 | H9 | 120.3° | 120.0° |
N17 | C28 | C31 | H10 | 120.3° | 120.1° |
N17 | C28 | C31 | C33 | 77.4° | 180.0° |
N17 | C28 | H9 | H10 | 119.2° | 120.0° |
N17 | C28 | C31 | H13 | 43.2° | 59.9° |
N17 | C28 | C31 | H14 | 162.1° | 60.0° |
C28 | C31 | C33 | H13 | 120.5° | 120.0° |
C28 | C31 | C33 | H14 | 120.5° | 119.9° |
C28 | C31 | C33 | C34 | 153.3° | 180.0° |
C31 | C28 | H9 | H10 | 119.1° | 120.0° |
C28 | C31 | H13 | H14 | 118.3° | 119.9° |
C28 | C31 | C33 | H17 | 32.7° | 59.9° |
C28 | C31 | C33 | H18 | 86.1° | 60.0° |
C31 | C28 | N17 | H21 | 96.2° | 0.0° |
C31 | C33 | C34 | H17 | 120.6° | 120.1° |
C31 | C33 | C34 | H18 | 120.6° | 120.0° |
C31 | C33 | C34 | C32 | 94.0° | 180.0° |
C33 | C31 | C28 | H9 | 162.3° | 60.0° |
C33 | C31 | C28 | H10 | 42.9° | 59.9° |
C33 | C31 | H13 | H14 | 118.4° | 120.0° |
C31 | C33 | H17 | H18 | 118.1° | 120.0° |
C31 | C33 | C34 | H19 | 26.5° | 60.1° |
C31 | C33 | C34 | H20 | 145.5° | 60.0° |
C33 | C34 | C32 | H19 | 120.5° | 120.0° |
C33 | C34 | C32 | H20 | 120.5° | 120.0° |
C33 | C34 | C32 | C27 | 166.9° | 180.0° |
C34 | C33 | C31 | H13 | 86.2° | 60.0° |
C34 | C33 | C31 | H14 | 32.7° | 60.1° |
C33 | C34 | C32 | H15 | 72.6° | 60.0° |
C33 | C34 | C32 | H16 | 46.4° | 60.0° |
C34 | C33 | H17 | H18 | 118.2° | 120.0° |
C33 | C34 | H19 | H20 | 118.5° | 120.0° |
C34 | C32 | C27 | H15 | 120.5° | 120.0° |
C34 | C32 | C27 | H16 | 120.5° | 120.0° |
C34 | C32 | C27 | N18 | 37.8° | 180.0° |
C34 | C32 | C27 | H7 | 158.0° | 60.0° |
C34 | C32 | C27 | H8 | 82.5° | 60.0° |
C34 | C32 | H15 | H16 | 118.5° | 120.0° |
C32 | C34 | C33 | H17 | 145.4° | 60.0° |
C32 | C34 | C33 | H18 | 26.6° | 60.0° |
C32 | C34 | H19 | H20 | 118.5° | 120.0° |
C32 | C27 | N18 | H7 | 120.2° | 120.0° |
C32 | C27 | N18 | H8 | 120.2° | 120.0° |
C32 | C27 | N18 | C6 | 133.5° | 180.0° |
C32 | C27 | H7 | H8 | 119.2° | 120.0° |
C27 | C32 | H15 | H16 | 118.5° | 120.0° |
C27 | C32 | C34 | H19 | 46.4° | 60.0° |
C27 | C32 | C34 | H20 | 72.7° | 60.0° |
C32 | C27 | N18 | H22 | 46.5° | 0.0° |
C27 | N18 | C6 | H22 | 180.0° | 180.0° |
C27 | N18 | C6 | O16 | 0.5° | 0.0° |
C27 | N18 | C6 | N3 | 179.2° | 180.0° |
N18 | C27 | H7 | H8 | 119.3° | 120.0° |
N18 | C27 | C32 | H15 | 82.8° | 60.0° |
N18 | C27 | C32 | H16 | 158.2° | 60.0° |
N18 | C6 | O16 | N3 | 179.7° | 180.0° |
N18 | C6 | N3 | S2 | 179.0° | 180.0° |
C6 | N18 | C27 | H7 | 106.3° | 60.0° |
C6 | N18 | C27 | H8 | 13.2° | 60.0° |
N18 | C6 | N3 | H23 | 1.0° | 0.0° |
O16 | C6 | N3 | S2 | 1.3° | 0.0° |
O16 | C6 | N18 | H22 | 179.5° | 180.0° |
O16 | C6 | N3 | H23 | 178.7° | 180.0° |
C6 | N3 | S2 | H23 | 180.0° | 180.0° |
C6 | N3 | S2 | C8 | 74.1° | 65.0° |
C6 | N3 | S2 | O10 | 41.4° | 48.5° |
C6 | N3 | S2 | O11 | 170.8° | 178.5° |
N3 | C6 | N18 | H22 | 0.8° | 0.0° |
N3 | S2 | C8 | O10 | 115.5° | 113.5° |
N3 | S2 | C8 | O11 | 114.4° | 113.6° |
N3 | S2 | O10 | O11 | 122.0° | 123.0° |
N3 | S2 | C8 | C24 | 80.8° | 90.0° |
N3 | S2 | C8 | C14 | 100.6° | 89.7° |
C8 | S2 | O10 | O11 | 123.4° | 122.9° |
S2 | C8 | C24 | C14 | 178.6° | 179.7° |
S2 | C8 | C24 | C26 | 179.3° | 179.7° |
S2 | C8 | C14 | C20 | 179.5° | 179.7° |
S2 | C8 | C14 | H1 | 0.5° | 0.3° |
S2 | C8 | C24 | H4 | 0.7° | 0.2° |
C8 | S2 | N3 | H23 | 105.9° | 115.0° |
O10 | S2 | C8 | C24 | 163.7° | 156.4° |
O10 | S2 | C8 | C14 | 14.9° | 23.9° |
O10 | S2 | N3 | H23 | 138.7° | 131.5° |
O11 | S2 | C8 | C24 | 33.6° | 23.5° |
O11 | S2 | C8 | C14 | 145.0° | 156.7° |
O11 | S2 | N3 | H23 | 9.2° | 1.5° |
C8 | C24 | C26 | H4 | 180.0° | 180.0° |
C24 | C8 | C14 | C20 | 0.9° | 0.0° |
C8 | C24 | C26 | C30 | 0.4° | 0.0° |
C24 | C8 | C14 | H1 | 179.1° | 180.0° |
C8 | C24 | C26 | H6 | 179.6° | 180.0° |
C14 | C8 | C24 | C26 | 0.8° | 0.0° |
C8 | C14 | C20 | H1 | 180.0° | 180.0° |
C8 | C14 | C20 | C30 | 0.6° | 0.0° |
C8 | C14 | C20 | CL22 | 179.9° | 179.9° |
C14 | C8 | C24 | H4 | 179.2° | 179.9° |
C24 | C26 | C30 | H6 | 180.0° | 179.9° |
C24 | C26 | C30 | C20 | 0.2° | 0.0° |
C24 | C26 | C30 | H12 | 179.9° | 179.9° |
C14 | C20 | C30 | C26 | 0.3° | 0.0° |
C14 | C20 | C30 | CL22 | 179.2° | 179.9° |
C14 | C20 | C30 | H12 | 179.7° | 179.9° |
C26 | C30 | C20 | H12 | 180.0° | 179.9° |
C26 | C30 | C20 | CL22 | 179.5° | 179.9° |
C30 | C26 | C24 | H4 | 179.6° | 179.9° |
C30 | C20 | C14 | H1 | 179.4° | 180.0° |
C20 | C30 | C26 | H6 | 179.9° | 180.0° |
CL22 | C20 | C14 | H1 | 0.1° | 0.0° |
CL22 | C20 | C30 | H12 | 0.5° | 0.0° |
H3 | C23 | C25 | H5 | 0.5° | 0.1° |
H4 | C24 | C26 | H6 | 0.4° | 0.0° |
H5 | C25 | C29 | H11 | 0.2° | 0.0° |
H6 | C26 | C30 | H12 | 0.1° | 0.1° |
H7 | C27 | C32 | H15 | 37.5° | 60.0° |
H7 | C27 | C32 | H16 | 81.5° | 180.0° |
H7 | C27 | N18 | H22 | 73.7° | 120.0° |
H8 | C27 | C32 | H15 | 157.0° | 179.9° |
H8 | C27 | C32 | H16 | 38.0° | 60.1° |
H8 | C27 | N18 | H22 | 166.8° | 120.0° |
H9 | C28 | C31 | H13 | 77.1° | 60.1° |
H9 | C28 | C31 | H14 | 41.8° | 180.0° |
H9 | C28 | N17 | H21 | 143.5° | 120.1° |
H10 | C28 | C31 | H13 | 163.4° | 180.0° |
H10 | C28 | C31 | H14 | 77.6° | 60.0° |
H10 | C28 | N17 | H21 | 24.1° | 120.0° |
H13 | C31 | C33 | H17 | 153.2° | 180.0° |
H13 | C31 | C33 | H18 | 34.4° | 60.0° |
H14 | C31 | C33 | H17 | 87.9° | 60.0° |
H14 | C31 | C33 | H18 | 153.3° | 180.0° |
H15 | C32 | C34 | H19 | 166.9° | 180.0° |
H15 | C32 | C34 | H20 | 47.8° | 59.9° |
H16 | C32 | C34 | H19 | 74.1° | 60.0° |
H16 | C32 | C34 | H20 | 166.8° | 180.0° |
H17 | C33 | C34 | H19 | 94.1° | 60.0° |
H17 | C33 | C34 | H20 | 24.9° | 180.0° |
H18 | C33 | C34 | H19 | 147.1° | 179.9° |
H18 | C33 | C34 | H20 | 93.9° | 60.0° |