93S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O11 | S2 | doub | 1.42Å | 1.43Å | |
C25 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C29 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
S2 | C8 | sing | 1.76Å | 1.76Å | |
S2 | O10 | doub | 1.42Å | 1.43Å | |
S2 | N3 | sing | 1.66Å | 1.63Å | |
C8 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C35 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | CL22 | sing | 1.74Å | 1.75Å | |
N3 | C6 | sing | 1.35Å | 1.37Å | |
C6 | O16 | doub | 1.22Å | 1.23Å | |
C6 | N18 | sing | 1.35Å | 1.34Å | |
N18 | C30 | sing | 1.46Å | 1.44Å | |
C30 | C23 | sing | 1.53Å | 1.49Å | |
O27 | C32 | sing | 1.43Å | 1.40Å | |
O27 | C33 | sing | 1.43Å | 1.40Å | |
C24 | C33 | sing | 1.53Å | 1.48Å | |
C24 | C31 | sing | 1.53Å | 1.51Å | |
C23 | C32 | sing | 1.53Å | 1.49Å | |
C31 | N17 | sing | 1.46Å | 1.45Å | |
N17 | C5 | sing | 1.35Å | 1.35Å | |
C5 | O15 | doub | 1.22Å | 1.22Å | |
C5 | N4 | sing | 1.35Å | 1.37Å | |
N4 | S1 | sing | 1.66Å | 1.64Å | |
S1 | C7 | sing | 1.76Å | 1.76Å | |
S1 | O9 | doub | 1.42Å | 1.43Å | |
S1 | O12 | doub | 1.42Å | 1.43Å | |
C26 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C34 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
C19 | CL21 | sing | 1.74Å | 1.77Å | |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C23 | H3 | sing | 1.09Å | 1.10Å | |
C23 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.09Å | 1.10Å | |
C25 | H7 | sing | 1.08Å | 1.08Å | |
C26 | H8 | sing | 1.08Å | 1.08Å | |
C28 | H9 | sing | 1.08Å | 1.08Å | |
C29 | H10 | sing | 1.08Å | 1.08Å | |
C30 | H11 | sing | 1.09Å | 1.10Å | |
C30 | H12 | sing | 1.09Å | 1.10Å | |
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 | 1.08Å | 1.08Å | |
C35 | H20 | sing | 1.08Å | 1.08Å | |
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) |
O11 | S2 | C8 | 108.1° | 106.4° |
O11 | S2 | O10 | 119.7° | 123.2° |
O11 | S2 | N3 | 105.0° | 106.4° |
C29 | C25 | C8 | 119.0° | 120.0° |
C25 | C29 | C35 | 120.8° | 120.0° |
C29 | C25 | H7 | 120.5° | 120.0° |
C25 | C29 | H10 | 119.6° | 120.0° |
C25 | C8 | S2 | 120.0° | 120.0° |
C25 | C8 | C14 | 121.2° | 120.0° |
C8 | C25 | H7 | 120.5° | 120.0° |
C29 | C35 | C20 | 118.9° | 120.0° |
C35 | C29 | H10 | 119.6° | 120.0° |
C29 | C35 | H20 | 120.6° | 120.0° |
C8 | S2 | O10 | 107.9° | 106.4° |
C8 | S2 | N3 | 107.2° | 107.2° |
S2 | C8 | C14 | 118.8° | 120.0° |
O10 | S2 | N3 | 108.4° | 106.4° |
S2 | N3 | C6 | 124.7° | 120.0° |
S2 | N3 | H23 | 117.7° | 120.0° |
C8 | C14 | C20 | 118.4° | 120.0° |
C8 | C14 | H1 | 120.8° | 120.0° |
C35 | C20 | C14 | 121.8° | 120.0° |
C35 | C20 | CL22 | 119.2° | 120.0° |
C20 | C35 | H20 | 120.6° | 120.0° |
C14 | C20 | CL22 | 119.0° | 120.0° |
C20 | C14 | H1 | 120.8° | 120.0° |
N3 | C6 | O16 | 121.7° | 120.0° |
N3 | C6 | N18 | 114.8° | 120.0° |
C6 | N3 | H23 | 117.7° | 120.0° |
O16 | C6 | N18 | 123.5° | 120.0° |
C6 | N18 | C30 | 122.1° | 120.0° |
C6 | N18 | H22 | 119.0° | 120.0° |
N18 | C30 | C23 | 111.2° | 109.5° |
N18 | C30 | H11 | 109.0° | 109.5° |
N18 | C30 | H12 | 109.1° | 109.5° |
C30 | N18 | H22 | 119.0° | 120.0° |
C30 | C23 | C32 | 113.1° | 109.5° |
C30 | C23 | H3 | 108.6° | 109.4° |
C30 | C23 | H4 | 108.6° | 109.5° |
C23 | C30 | H11 | 109.0° | 109.5° |
C23 | C30 | H12 | 109.0° | 109.5° |
C32 | O27 | C33 | 113.7° | 114.0° |
O27 | C32 | C23 | 108.2° | 109.5° |
O27 | C32 | H15 | 109.8° | 109.5° |
O27 | C32 | H16 | 109.8° | 109.5° |
O27 | C33 | C24 | 108.3° | 109.5° |
O27 | C33 | H17 | 109.8° | 109.5° |
O27 | C33 | H18 | 109.8° | 109.5° |
C33 | C24 | C31 | 113.0° | 109.5° |
C33 | C24 | H5 | 108.6° | 109.5° |
C33 | C24 | H6 | 108.6° | 109.5° |
C24 | C33 | H17 | 109.8° | 109.5° |
C24 | C33 | H18 | 109.8° | 109.4° |
C24 | C31 | N17 | 111.7° | 109.5° |
C31 | C24 | H5 | 108.5° | 109.5° |
C31 | C24 | H6 | 108.6° | 109.5° |
C24 | C31 | H13 | 108.9° | 109.4° |
C24 | C31 | H14 | 108.9° | 109.5° |
C32 | C23 | H3 | 108.6° | 109.5° |
C32 | C23 | H4 | 108.6° | 109.4° |
C23 | C32 | H15 | 109.8° | 109.5° |
C23 | C32 | H16 | 109.8° | 109.4° |
C31 | N17 | C5 | 121.2° | 120.0° |
N17 | C31 | H13 | 108.9° | 109.5° |
N17 | C31 | H14 | 108.9° | 109.5° |
C31 | N17 | H21 | 119.4° | 120.0° |
N17 | C5 | O15 | 123.0° | 120.0° |
N17 | C5 | N4 | 115.1° | 120.0° |
C5 | N17 | H21 | 119.4° | 120.0° |
O15 | C5 | N4 | 121.9° | 120.0° |
C5 | N4 | S1 | 125.5° | 120.0° |
C5 | N4 | H24 | 117.3° | 120.0° |
N4 | S1 | C7 | 106.4° | 107.2° |
N4 | S1 | O9 | 108.0° | 106.4° |
N4 | S1 | O12 | 105.7° | 106.4° |
S1 | N4 | H24 | 117.2° | 120.0° |
C7 | S1 | O9 | 108.4° | 106.4° |
C7 | S1 | O12 | 108.4° | 106.4° |
S1 | C7 | C26 | 119.9° | 120.0° |
S1 | C7 | C13 | 119.1° | 120.0° |
O9 | S1 | O12 | 119.3° | 123.1° |
C7 | C26 | C28 | 119.2° | 120.0° |
C26 | C7 | C13 | 121.0° | 120.0° |
C7 | C26 | H8 | 120.4° | 120.0° |
C26 | C28 | C34 | 120.6° | 120.0° |
C28 | C26 | H8 | 120.4° | 120.0° |
C26 | C28 | H9 | 119.7° | 120.0° |
C7 | C13 | C19 | 118.5° | 120.0° |
C7 | C13 | H2 | 120.8° | 120.0° |
C28 | C34 | C19 | 118.9° | 120.0° |
C34 | C28 | H9 | 119.7° | 120.0° |
C28 | C34 | H19 | 120.5° | 120.0° |
C13 | C19 | C34 | 121.8° | 120.0° |
C13 | C19 | CL21 | 119.0° | 120.0° |
C19 | C13 | H2 | 120.7° | 120.0° |
C34 | C19 | CL21 | 119.2° | 120.0° |
C19 | C34 | H19 | 120.5° | 120.1° |
H3 | C23 | H4 | 109.4° | 109.5° |
H5 | C24 | H6 | 109.5° | 109.4° |
H11 | C30 | H12 | 109.4° | 109.4° |
H13 | C31 | H14 | 109.5° | 109.5° |
H15 | C32 | H16 | 109.5° | 109.5° |
H17 | C33 | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | S2 | C8 | C25 | 38.5° | 156.2° |
O11 | S2 | C8 | O10 | 130.8° | 132.9° |
O11 | S2 | C8 | N3 | 112.7° | 113.5° |
O11 | S2 | O10 | N3 | 120.2° | 123.0° |
O11 | S2 | C8 | C14 | 140.2° | 23.5° |
O11 | S2 | N3 | C6 | 176.9° | 178.5° |
O11 | S2 | N3 | H23 | 3.1° | 1.4° |
C29 | C25 | C8 | H7 | 180.0° | 180.0° |
C25 | C29 | C35 | H10 | 180.0° | 179.9° |
C29 | C25 | C8 | S2 | 179.8° | 179.7° |
C29 | C25 | C8 | C14 | 1.1° | 0.0° |
C25 | C29 | C35 | C20 | 0.2° | 0.1° |
C25 | C29 | C35 | H20 | 179.8° | 180.0° |
C8 | C25 | C29 | C35 | 0.6° | 0.0° |
C25 | C8 | S2 | C14 | 178.7° | 179.7° |
C25 | C8 | S2 | O10 | 169.3° | 23.2° |
C25 | C8 | S2 | N3 | 74.2° | 90.3° |
C25 | C8 | C14 | C20 | 0.8° | 0.0° |
C25 | C8 | C14 | H1 | 179.2° | 180.0° |
C8 | C25 | C29 | H10 | 179.4° | 180.0° |
C29 | C35 | C20 | H20 | 180.0° | 179.9° |
C29 | C35 | C20 | C14 | 0.5° | 0.0° |
C29 | C35 | C20 | CL22 | 178.9° | 180.0° |
C35 | C29 | C25 | H7 | 179.4° | 180.0° |
C8 | S2 | O10 | N3 | 115.7° | 114.1° |
S2 | C8 | C14 | C20 | 179.5° | 179.7° |
C8 | S2 | N3 | C6 | 68.3° | 65.0° |
S2 | C8 | C14 | H1 | 0.5° | 0.3° |
S2 | C8 | C25 | H7 | 0.2° | 0.3° |
C8 | S2 | N3 | H23 | 111.7° | 115.0° |
O10 | S2 | C8 | C14 | 9.4° | 156.4° |
O10 | S2 | N3 | C6 | 47.9° | 48.6° |
O10 | S2 | N3 | H23 | 132.1° | 131.5° |
N3 | S2 | C8 | C14 | 107.1° | 90.0° |
S2 | N3 | C6 | H23 | 180.0° | 179.9° |
S2 | N3 | C6 | O16 | 2.3° | 0.1° |
S2 | N3 | C6 | N18 | 179.7° | 180.0° |
C8 | C14 | C20 | C35 | 0.1° | 0.0° |
C8 | C14 | C20 | H1 | 180.0° | 180.0° |
C8 | C14 | C20 | CL22 | 179.4° | 180.0° |
C14 | C8 | C25 | H7 | 178.9° | 180.0° |
C35 | C20 | C14 | CL22 | 179.5° | 180.0° |
C35 | C20 | C14 | H1 | 179.9° | 180.0° |
C20 | C35 | C29 | H10 | 179.8° | 180.0° |
C14 | C20 | C35 | H20 | 179.4° | 180.0° |
CL22 | C20 | C14 | H1 | 0.6° | 0.0° |
CL22 | C20 | C35 | H20 | 1.1° | 0.0° |
N3 | C6 | O16 | N18 | 177.2° | 179.9° |
N3 | C6 | N18 | C30 | 178.8° | 180.0° |
N3 | C6 | N18 | H22 | 1.2° | 0.1° |
O16 | C6 | N18 | C30 | 1.4° | 0.1° |
O16 | C6 | N18 | H22 | 178.6° | 180.0° |
O16 | C6 | N3 | H23 | 177.7° | 180.0° |
C6 | N18 | C30 | H22 | 180.0° | 179.9° |
C6 | N18 | C30 | C23 | 87.2° | 179.9° |
C6 | N18 | C30 | H11 | 33.1° | 60.0° |
C6 | N18 | C30 | H12 | 152.6° | 59.9° |
N18 | C6 | N3 | H23 | 0.3° | 0.1° |
N18 | C30 | C23 | H11 | 120.3° | 120.0° |
N18 | C30 | C23 | H12 | 120.3° | 120.0° |
N18 | C30 | C23 | C32 | 82.1° | 180.0° |
N18 | C30 | C23 | H3 | 38.5° | 60.0° |
N18 | C30 | C23 | H4 | 157.4° | 60.0° |
N18 | C30 | H11 | H12 | 119.2° | 120.0° |
C30 | C23 | C32 | O27 | 130.8° | 180.0° |
C30 | C23 | C32 | H3 | 120.6° | 120.0° |
C30 | C23 | C32 | H4 | 120.6° | 120.0° |
C30 | C23 | H3 | H4 | 118.3° | 120.0° |
C23 | C30 | H11 | H12 | 119.2° | 120.0° |
C30 | C23 | C32 | H15 | 11.0° | 60.0° |
C30 | C23 | C32 | H16 | 109.4° | 60.0° |
C23 | C30 | N18 | H22 | 92.9° | 0.0° |
C32 | O27 | C33 | C24 | 179.2° | 180.0° |
O27 | C32 | C23 | H15 | 119.8° | 120.0° |
O27 | C32 | C23 | H16 | 119.8° | 120.0° |
O27 | C32 | C23 | H3 | 10.2° | 60.0° |
O27 | C32 | C23 | H4 | 108.7° | 60.0° |
O27 | C32 | H15 | H16 | 120.6° | 120.0° |
C32 | O27 | C33 | H17 | 59.4° | 60.0° |
C32 | O27 | C33 | H18 | 60.9° | 60.0° |
O27 | C33 | C24 | H17 | 119.8° | 120.0° |
O27 | C33 | C24 | H18 | 119.8° | 120.0° |
O27 | C33 | C24 | C31 | 172.2° | 180.0° |
C33 | O27 | C32 | C23 | 123.1° | 180.0° |
O27 | C33 | C24 | H5 | 67.3° | 60.0° |
O27 | C33 | C24 | H6 | 51.6° | 60.0° |
C33 | O27 | C32 | H15 | 117.1° | 60.0° |
C33 | O27 | C32 | H16 | 3.3° | 60.0° |
O27 | C33 | H17 | H18 | 120.6° | 120.0° |
C33 | C24 | C31 | H5 | 120.5° | 120.0° |
C33 | C24 | C31 | H6 | 120.5° | 120.0° |
C33 | C24 | C31 | N17 | 41.5° | 180.0° |
C33 | C24 | H5 | H6 | 118.4° | 120.0° |
C33 | C24 | C31 | H13 | 161.8° | 60.0° |
C33 | C24 | C31 | H14 | 78.9° | 60.0° |
C24 | C33 | H17 | H18 | 120.6° | 120.0° |
C24 | C31 | N17 | H13 | 120.3° | 120.0° |
C24 | C31 | N17 | H14 | 120.4° | 120.0° |
C24 | C31 | N17 | C5 | 125.5° | 179.9° |
C31 | C24 | H5 | H6 | 118.4° | 120.0° |
C24 | C31 | H13 | H14 | 119.0° | 120.0° |
C31 | C24 | C33 | H17 | 52.4° | 60.0° |
C31 | C24 | C33 | H18 | 68.0° | 60.0° |
C24 | C31 | N17 | H21 | 54.5° | 0.0° |
C32 | C23 | H3 | H4 | 118.3° | 120.0° |
C32 | C23 | C30 | H11 | 157.7° | 60.0° |
C32 | C23 | C30 | H12 | 38.2° | 60.0° |
C23 | C32 | H15 | H16 | 120.6° | 120.0° |
C31 | N17 | C5 | H21 | 180.0° | 179.9° |
C31 | N17 | C5 | O15 | 0.8° | 0.0° |
C31 | N17 | C5 | N4 | 179.3° | 179.8° |
N17 | C31 | C24 | H5 | 79.0° | 60.0° |
N17 | C31 | C24 | H6 | 162.0° | 60.0° |
N17 | C31 | H13 | H14 | 119.0° | 120.0° |
N17 | C5 | O15 | N4 | 178.4° | 179.8° |
N17 | C5 | N4 | S1 | 179.4° | 179.7° |
C5 | N17 | C31 | H13 | 114.2° | 60.0° |
C5 | N17 | C31 | H14 | 5.1° | 60.0° |
N17 | C5 | N4 | H24 | 0.6° | 0.2° |
O15 | C5 | N4 | S1 | 0.9° | 0.1° |
O15 | C5 | N17 | H21 | 179.2° | 180.0° |
O15 | C5 | N4 | H24 | 179.1° | 180.0° |
C5 | N4 | S1 | H24 | 180.0° | 179.9° |
C5 | N4 | S1 | C7 | 70.4° | 65.1° |
C5 | N4 | S1 | O9 | 45.7° | 178.6° |
C5 | N4 | S1 | O12 | 174.5° | 48.5° |
N4 | C5 | N17 | H21 | 0.8° | 0.2° |
N4 | S1 | C7 | O9 | 115.9° | 113.5° |
N4 | S1 | C7 | O12 | 113.2° | 113.6° |
N4 | S1 | O9 | O12 | 120.6° | 122.9° |
N4 | S1 | C7 | C26 | 79.2° | 90.3° |
N4 | S1 | C7 | C13 | 100.0° | 90.0° |
C7 | S1 | O9 | O12 | 124.6° | 123.0° |
S1 | C7 | C26 | C13 | 179.2° | 179.6° |
S1 | C7 | C26 | C28 | 179.4° | 179.7° |
S1 | C7 | C13 | C19 | 179.6° | 179.7° |
S1 | C7 | C13 | H2 | 0.4° | 0.3° |
S1 | C7 | C26 | H8 | 0.7° | 0.3° |
C7 | S1 | N4 | H24 | 109.6° | 115.0° |
O9 | S1 | C7 | C26 | 164.8° | 156.1° |
O9 | S1 | C7 | C13 | 16.0° | 23.5° |
O9 | S1 | N4 | H24 | 134.3° | 1.5° |
O12 | S1 | C7 | C26 | 34.0° | 23.2° |
O12 | S1 | C7 | C13 | 146.8° | 156.4° |
O12 | S1 | N4 | H24 | 5.5° | 131.4° |
C7 | C26 | C28 | H8 | 180.0° | 180.0° |
C7 | C26 | C28 | C34 | 0.4° | NaN° |
C26 | C7 | C13 | C19 | 0.4° | 0.1° |
C26 | C7 | C13 | H2 | 179.6° | 180.0° |
C7 | C26 | C28 | H9 | 179.6° | 180.0° |
C28 | C26 | C7 | C13 | 0.2° | 0.1° |
C26 | C28 | C34 | H9 | 180.0° | 180.0° |
C26 | C28 | C34 | C19 | 0.8° | 0.1° |
C26 | C28 | C34 | H19 | 179.2° | 180.0° |
C7 | C13 | C19 | H2 | 180.0° | 180.0° |
C7 | C13 | C19 | C34 | 0.1° | NaN° |
C7 | C13 | C19 | CL21 | 179.3° | 180.0° |
C13 | C7 | C26 | H8 | 179.8° | 180.0° |
C28 | C34 | C19 | C13 | 0.5° | 0.1° |
C28 | C34 | C19 | H19 | 180.0° | 179.9° |
C28 | C34 | C19 | CL21 | 179.9° | 180.0° |
C34 | C28 | C26 | H8 | 179.6° | 180.0° |
C13 | C19 | C34 | CL21 | 179.4° | 180.0° |
C13 | C19 | C34 | H19 | 179.5° | 180.0° |
C34 | C19 | C13 | H2 | 179.9° | 180.0° |
C19 | C34 | C28 | H9 | 179.2° | 180.0° |
CL21 | C19 | C13 | H2 | 0.7° | 0.0° |
CL21 | C19 | C34 | H19 | 0.1° | 0.1° |
H3 | C23 | C30 | H11 | 81.8° | 60.0° |
H3 | C23 | C30 | H12 | 158.8° | 180.0° |
H3 | C23 | C32 | H15 | 109.6° | 180.0° |
H3 | C23 | C32 | H16 | 130.0° | 60.0° |
H4 | C23 | C30 | H11 | 37.1° | 180.0° |
H4 | C23 | C30 | H12 | 82.3° | 60.0° |
H4 | C23 | C32 | H15 | 131.5° | 60.0° |
H4 | C23 | C32 | H16 | 11.1° | 180.0° |
H5 | C24 | C31 | H13 | 41.3° | 60.0° |
H5 | C24 | C31 | H14 | 160.6° | 180.0° |
H5 | C24 | C33 | H17 | 172.9° | 180.0° |
H5 | C24 | C33 | H18 | 52.5° | 60.0° |
H6 | C24 | C31 | H13 | 77.7° | 180.0° |
H6 | C24 | C31 | H14 | 41.7° | 60.0° |
H6 | C24 | C33 | H17 | 68.1° | 60.0° |
H6 | C24 | C33 | H18 | 171.5° | 180.0° |
H7 | C25 | C29 | H10 | 0.6° | 0.1° |
H8 | C26 | C28 | H9 | 0.5° | 0.0° |
H9 | C28 | C34 | H19 | 0.8° | 0.0° |
H10 | C29 | C35 | H20 | 0.2° | 0.1° |
H11 | C30 | N18 | H22 | 146.9° | 120.1° |
H12 | C30 | N18 | H22 | 27.4° | 120.0° |
H13 | C31 | N17 | H21 | 65.8° | 120.0° |
H14 | C31 | N17 | H21 | 174.9° | 120.0° |