0JA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C35 | C36 | sing | 1.53Å | 1.53Å | |
C35 | C34 | sing | 1.53Å | 1.53Å | |
C36 | C34 | sing | 1.53Å | 1.53Å | |
C34 | C37 | sing | 1.47Å | 1.46Å | |
C34 | C31 | sing | 1.51Å | 1.52Å | |
C37 | N38 | trip | 1.14Å | 1.14Å | |
C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
CL3 | C32 | sing | 1.74Å | 1.73Å | |
C32 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
C27 | C25 | sing | 1.48Å | 1.48Å | |
O26 | C25 | doub | 1.22Å | 1.21Å | |
C25 | N24 | sing | 1.35Å | 1.35Å | |
N24 | C23 | sing | 1.40Å | 1.41Å | |
C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
C23 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
F1 | C2 | sing | 1.35Å | 1.35Å | |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | O6 | sing | 1.36Å | 1.36Å | |
C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
O6 | C7 | sing | 1.36Å | 1.36Å | |
C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
C7 | N21 | doub | 1.32Å | 1.31Å | Aromatic |
C10 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
C10 | N11 | sing | 1.35Å | 1.37Å | Aromatic |
N21 | C20 | sing | 1.33Å | 1.32Å | Aromatic |
C20 | S19 | sing | 1.76Å | 1.74Å | Aromatic |
N11 | C12 | doub | 1.29Å | 1.30Å | Aromatic |
C12 | S19 | sing | 1.76Å | 1.76Å | Aromatic |
C12 | N13 | sing | 1.39Å | 1.41Å | |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
N13 | C14 | sing | 1.35Å | 1.37Å | |
C14 | C16 | sing | 1.51Å | 1.51Å | |
C14 | O15 | doub | 1.21Å | 1.20Å | |
C16 | C18 | sing | 1.53Å | 1.52Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C9 | H4 | sing | 1.08Å | 1.08Å | |
N13 | H5 | sing | 0.97Å | 1.00Å | |
C16 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C18 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
N24 | H12 | sing | 0.97Å | 1.00Å | |
C28 | H13 | sing | 1.08Å | 1.08Å | |
C29 | H14 | sing | 1.08Å | 1.08Å | |
C30 | H15 | sing | 1.08Å | 1.08Å | |
C35 | H16 | sing | 1.09Å | 1.10Å | |
C35 | H17 | sing | 1.09Å | 1.10Å | |
C36 | H18 | sing | 1.09Å | 1.10Å | |
C36 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C36 | C35 | C34 | 60.1° | 60.0° |
C35 | C36 | C34 | 60.0° | 60.0° |
C36 | C35 | H16 | 120.0° | 117.5° |
C36 | C35 | H17 | 120.0° | 117.5° |
C35 | C36 | H18 | 120.0° | 117.5° |
C35 | C36 | H19 | 120.0° | 117.5° |
C35 | C34 | C36 | 59.9° | 60.0° |
C35 | C34 | C37 | 117.4° | 117.5° |
C35 | C34 | C31 | 118.9° | 117.5° |
C34 | C35 | H16 | 120.0° | 117.5° |
C34 | C35 | H17 | 120.0° | 117.5° |
C36 | C34 | C37 | 116.0° | 117.5° |
C36 | C34 | C31 | 117.6° | 117.5° |
C34 | C36 | H18 | 120.0° | 117.5° |
C34 | C36 | H19 | 120.0° | 117.5° |
C37 | C34 | C31 | 115.5° | 115.6° |
C34 | C37 | N38 | 179.3° | 180.0° |
C34 | C31 | C30 | 120.1° | 119.9° |
C34 | C31 | C32 | 120.0° | 119.9° |
C30 | C31 | C32 | 119.9° | 120.1° |
C31 | C30 | C29 | 120.3° | 120.3° |
C31 | C30 | H15 | 119.8° | 119.9° |
C31 | C32 | CL3 | 118.6° | 120.1° |
C31 | C32 | C27 | 120.2° | 119.8° |
C30 | C29 | C28 | 120.1° | 120.2° |
C30 | C29 | H14 | 119.9° | 119.9° |
C29 | C30 | H15 | 119.8° | 119.8° |
CL3 | C32 | C27 | 121.1° | 120.1° |
C32 | C27 | C28 | 118.7° | 119.7° |
C32 | C27 | C25 | 122.3° | 120.1° |
C29 | C28 | C27 | 120.7° | 119.9° |
C29 | C28 | H13 | 119.6° | 120.0° |
C28 | C29 | H14 | 120.0° | 119.9° |
C28 | C27 | C25 | 118.9° | 120.2° |
C27 | C28 | H13 | 119.6° | 120.1° |
C27 | C25 | O26 | 118.3° | 120.0° |
C27 | C25 | N24 | 120.7° | 120.0° |
O26 | C25 | N24 | 120.9° | 120.0° |
C25 | N24 | C23 | 126.5° | 120.0° |
C25 | N24 | H12 | 116.8° | 120.0° |
N24 | C23 | C22 | 124.2° | 120.0° |
N24 | C23 | C2 | 117.1° | 120.1° |
C23 | N24 | H12 | 116.8° | 120.0° |
C22 | C23 | C2 | 118.7° | 119.9° |
C23 | C22 | C5 | 120.2° | 119.9° |
C23 | C22 | H11 | 119.9° | 120.1° |
C23 | C2 | F1 | 119.2° | 120.0° |
C23 | C2 | C3 | 121.0° | 120.0° |
C22 | C5 | O6 | 120.3° | 120.0° |
C22 | C5 | C4 | 120.2° | 120.0° |
C5 | C22 | H11 | 119.9° | 120.1° |
F1 | C2 | C3 | 119.8° | 120.0° |
C2 | C3 | C4 | 120.3° | 120.1° |
C2 | C3 | H1 | 119.8° | 120.0° |
C9 | C8 | C7 | 119.3° | 119.7° |
C8 | C9 | C10 | 120.0° | 119.1° |
C9 | C8 | H3 | 120.4° | 120.2° |
C8 | C9 | H4 | 120.0° | 120.5° |
C8 | C7 | O6 | 125.1° | 119.7° |
C8 | C7 | N21 | 120.0° | 120.7° |
C7 | C8 | H3 | 120.3° | 120.1° |
O6 | C5 | C4 | 119.5° | 120.0° |
C5 | O6 | C7 | 127.9° | 118.0° |
C5 | C4 | C3 | 119.6° | 120.1° |
C5 | C4 | H2 | 120.2° | 120.0° |
O6 | C7 | N21 | 114.9° | 119.6° |
C9 | C10 | C20 | 115.7° | 117.9° |
C9 | C10 | N11 | 131.4° | 129.0° |
C10 | C9 | H4 | 120.0° | 120.5° |
C7 | N21 | C20 | 122.2° | 121.8° |
C20 | C10 | N11 | 112.9° | 113.1° |
C10 | C20 | N21 | 122.7° | 120.8° |
C10 | C20 | S19 | 107.5° | 108.2° |
C10 | N11 | C12 | 118.9° | 117.9° |
N21 | C20 | S19 | 129.8° | 131.0° |
C20 | S19 | C12 | 93.1° | 90.5° |
N11 | C12 | S19 | 107.6° | 110.4° |
N11 | C12 | N13 | 128.0° | 124.8° |
S19 | C12 | N13 | 124.3° | 124.8° |
C12 | N13 | C14 | 123.2° | 120.0° |
C12 | N13 | H5 | 118.4° | 120.0° |
C4 | C3 | H1 | 119.8° | 120.0° |
C3 | C4 | H2 | 120.2° | 119.9° |
N13 | C14 | C16 | 126.0° | 120.0° |
N13 | C14 | O15 | 120.9° | 120.0° |
C14 | N13 | H5 | 118.4° | 120.0° |
C16 | C14 | O15 | 113.1° | 120.0° |
C14 | C16 | C18 | 120.2° | 117.5° |
C14 | C16 | C17 | 120.1° | 117.5° |
C14 | C16 | H6 | 115.2° | 115.5° |
C18 | C16 | C17 | 60.2° | 60.0° |
C16 | C18 | C17 | 60.0° | 60.0° |
C18 | C16 | H6 | 115.0° | 117.5° |
C16 | C18 | H9 | 120.0° | 117.5° |
C16 | C18 | H10 | 120.0° | 117.5° |
C16 | C17 | C18 | 59.8° | 60.0° |
C17 | C16 | H6 | 115.0° | 117.5° |
C16 | C17 | H7 | 120.0° | 117.5° |
C16 | C17 | H8 | 120.0° | 117.5° |
C18 | C17 | H7 | 120.1° | 117.5° |
C18 | C17 | H8 | 120.0° | 117.5° |
C17 | C18 | H9 | 120.0° | 117.5° |
C17 | C18 | H10 | 120.0° | 117.5° |
H7 | C17 | H8 | 109.4° | 115.6° |
H9 | C18 | H10 | 109.4° | 115.6° |
H16 | C35 | H17 | 109.5° | 115.6° |
H18 | C36 | H19 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C36 | C35 | C34 | H16 | 109.5° | 107.5° |
C36 | C35 | C34 | H17 | 109.5° | 107.5° |
C35 | C36 | C34 | H18 | 109.5° | 107.5° |
C35 | C36 | C34 | H19 | 109.5° | 107.5° |
C36 | C35 | C34 | C37 | 105.7° | 107.5° |
C36 | C35 | C34 | C31 | 106.9° | 107.5° |
C36 | C35 | H16 | H17 | 144.7° | 145.7° |
C35 | C36 | H18 | H19 | 144.7° | 145.8° |
C35 | C34 | C37 | C31 | 148.4° | 145.7° |
C35 | C34 | C37 | N38 | 68.3° | 77.5° |
C35 | C34 | C31 | C30 | 38.8° | 0.1° |
C35 | C34 | C31 | C32 | 141.0° | 179.6° |
C34 | C35 | H16 | H17 | 144.7° | 145.7° |
C36 | C34 | C37 | C31 | 143.6° | 145.6° |
C36 | C34 | C37 | N38 | 136.2° | 146.2° |
C36 | C34 | C31 | C30 | 107.9° | 68.8° |
C36 | C34 | C31 | C32 | 71.9° | 111.0° |
C34 | C36 | H18 | H19 | 144.7° | 145.6° |
C37 | C34 | C31 | C30 | 109.1° | 145.6° |
C37 | C34 | C31 | C32 | 71.1° | 34.7° |
C37 | C34 | C35 | H16 | 144.8° | 0.0° |
C37 | C34 | C35 | H17 | 3.8° | 145.0° |
C37 | C34 | C36 | H18 | 1.4° | 145.0° |
C37 | C34 | C36 | H19 | 142.5° | 0.0° |
C31 | C34 | C37 | N38 | 80.2° | 68.2° |
C34 | C31 | C30 | C32 | 179.8° | 179.7° |
C34 | C31 | C30 | C29 | 179.5° | 180.0° |
C34 | C31 | C32 | CL3 | 0.2° | 0.3° |
C34 | C31 | C32 | C27 | 179.8° | 179.7° |
C34 | C31 | C30 | H15 | 0.5° | 0.0° |
C31 | C34 | C35 | H16 | 2.5° | 145.0° |
C31 | C34 | C35 | H17 | 143.6° | 0.0° |
C31 | C34 | C36 | H18 | 141.4° | 0.0° |
C31 | C34 | C36 | H19 | 0.3° | 145.0° |
C31 | C30 | C29 | H15 | 180.0° | 180.0° |
C30 | C31 | C32 | CL3 | 180.0° | 180.0° |
C30 | C31 | C32 | C27 | 0.0° | 0.6° |
C31 | C30 | C29 | C28 | 0.2° | 0.0° |
C31 | C30 | C29 | H14 | 179.8° | 180.0° |
C32 | C31 | C30 | C29 | 0.3° | 0.3° |
C31 | C32 | CL3 | C27 | 180.0° | 179.4° |
C31 | C32 | C27 | C28 | 0.4° | 0.6° |
C31 | C32 | C27 | C25 | 178.8° | 179.7° |
C32 | C31 | C30 | H15 | 179.7° | 179.7° |
C30 | C29 | C28 | H14 | 180.0° | 180.0° |
C30 | C29 | C28 | C27 | 0.2° | 0.0° |
C30 | C29 | C28 | H13 | 179.8° | 180.0° |
CL3 | C32 | C27 | C28 | 179.6° | 180.0° |
CL3 | C32 | C27 | C25 | 1.2° | 0.3° |
C32 | C27 | C28 | C29 | 0.5° | 0.3° |
C32 | C27 | C28 | C25 | 178.5° | 179.7° |
C32 | C27 | C25 | O26 | 46.8° | 0.3° |
C32 | C27 | C25 | N24 | 135.9° | 179.7° |
C32 | C27 | C28 | H13 | 179.5° | 179.8° |
C29 | C28 | C27 | H13 | 180.0° | 180.0° |
C29 | C28 | C27 | C25 | 179.0° | 180.0° |
C28 | C29 | C30 | H15 | 179.8° | 180.0° |
C28 | C27 | C25 | O26 | 131.6° | 180.0° |
C28 | C27 | C25 | N24 | 45.7° | 0.0° |
C27 | C28 | C29 | H14 | 179.8° | 180.0° |
C27 | C25 | O26 | N24 | 177.3° | 179.9° |
C27 | C25 | N24 | C23 | 179.1° | 174.4° |
C27 | C25 | N24 | H12 | 0.9° | 5.6° |
C25 | C27 | C28 | H13 | 1.0° | 0.1° |
O26 | C25 | N24 | C23 | 1.8° | 5.6° |
O26 | C25 | N24 | H12 | 178.1° | 174.4° |
C25 | N24 | C23 | H12 | 180.0° | 180.0° |
C25 | N24 | C23 | C22 | 23.6° | 24.8° |
C25 | N24 | C23 | C2 | 157.4° | 154.6° |
N24 | C23 | C22 | C2 | 179.0° | 179.5° |
N24 | C23 | C22 | C5 | 179.6° | 180.0° |
N24 | C23 | C2 | F1 | 0.7° | 0.2° |
N24 | C23 | C2 | C3 | 179.7° | 180.0° |
N24 | C23 | C22 | H11 | 0.5° | 0.2° |
C23 | C22 | C5 | H11 | 180.0° | 179.7° |
C22 | C23 | C2 | F1 | 179.8° | 179.7° |
C22 | C23 | C2 | C3 | 0.7° | 0.6° |
C23 | C22 | C5 | O6 | 179.0° | 179.7° |
C23 | C22 | C5 | C4 | 2.1° | 0.3° |
C22 | C23 | N24 | H12 | 156.4° | 155.2° |
C2 | C23 | C22 | C5 | 1.4° | 0.6° |
C23 | C2 | F1 | C3 | 179.6° | 179.8° |
C23 | C2 | C3 | C4 | 0.5° | 0.3° |
C23 | C2 | C3 | H1 | 179.5° | 179.8° |
C2 | C23 | C22 | H11 | 178.5° | 179.7° |
C2 | C23 | N24 | H12 | 22.7° | 25.3° |
C22 | C5 | O6 | C4 | 176.9° | 180.0° |
C22 | C5 | O6 | C7 | 110.2° | 114.7° |
C22 | C5 | C4 | C3 | 2.0° | 0.0° |
C22 | C5 | C4 | H2 | 178.0° | 180.0° |
F1 | C2 | C3 | C4 | 179.9° | 180.0° |
F1 | C2 | C3 | H1 | 0.1° | 0.0° |
C2 | C3 | C4 | C5 | 1.2° | 0.0° |
C2 | C3 | C4 | H1 | 180.0° | 179.9° |
C2 | C3 | C4 | H2 | 178.8° | 180.0° |
C9 | C8 | C7 | H3 | 180.0° | 179.9° |
C9 | C8 | C7 | O6 | 179.3° | 180.0° |
C8 | C9 | C10 | H4 | 180.0° | 179.9° |
C9 | C8 | C7 | N21 | 0.3° | 0.3° |
C8 | C9 | C10 | C20 | 0.3° | 0.0° |
C8 | C9 | C10 | N11 | 179.7° | 180.0° |
C8 | C7 | O6 | C5 | 13.1° | 174.7° |
C8 | C7 | O6 | N21 | 179.0° | 179.7° |
C7 | C8 | C9 | C10 | 0.5° | 0.1° |
C8 | C7 | N21 | C20 | 0.1° | 0.6° |
C7 | C8 | C9 | H4 | 179.5° | 180.0° |
C5 | O6 | C7 | N21 | 167.8° | 5.0° |
O6 | C5 | C4 | C3 | 178.9° | 180.0° |
O6 | C5 | C4 | H2 | 1.1° | 0.0° |
O6 | C5 | C22 | H11 | 1.0° | 0.0° |
C4 | C5 | O6 | C7 | 72.9° | 65.3° |
C5 | C4 | C3 | H2 | 180.0° | 180.0° |
C5 | C4 | C3 | H1 | 178.8° | 179.9° |
C4 | C5 | C22 | H11 | 177.8° | 180.0° |
O6 | C7 | N21 | C20 | 179.0° | 179.8° |
O6 | C7 | C8 | H3 | 0.7° | 0.1° |
C9 | C10 | C20 | N11 | 180.0° | 180.0° |
C9 | C10 | C20 | N21 | 0.0° | 0.3° |
C9 | C10 | C20 | S19 | 179.9° | 179.9° |
C9 | C10 | N11 | C12 | 179.4° | 179.9° |
C10 | C9 | C8 | H3 | 179.5° | 180.0° |
C7 | N21 | C20 | C10 | 0.3° | 0.5° |
C7 | N21 | C20 | S19 | 179.9° | 179.7° |
N21 | C7 | C8 | H3 | 179.7° | 179.8° |
C10 | C20 | N21 | S19 | 179.8° | 179.7° |
C20 | C10 | N11 | C12 | 0.6° | 0.1° |
C10 | C20 | S19 | C12 | 0.3° | 0.0° |
C20 | C10 | C9 | H4 | 179.7° | 180.0° |
N11 | C10 | C20 | N21 | 180.0° | 179.7° |
N11 | C10 | C20 | S19 | 0.1° | 0.0° |
C10 | N11 | C12 | S19 | 0.8° | 0.0° |
C10 | N11 | C12 | N13 | 177.2° | 180.0° |
N11 | C10 | C9 | H4 | 0.3° | 0.1° |
N21 | C20 | S19 | C12 | 179.6° | 179.7° |
C20 | S19 | C12 | N11 | 0.6° | 0.0° |
C20 | S19 | C12 | N13 | 177.2° | 179.9° |
N11 | C12 | S19 | N13 | 176.6° | 179.9° |
N11 | C12 | N13 | C14 | 179.0° | 180.0° |
N11 | C12 | N13 | H5 | 1.0° | 0.1° |
S19 | C12 | N13 | C14 | 3.2° | 0.1° |
S19 | C12 | N13 | H5 | 176.8° | 180.0° |
C12 | N13 | C14 | H5 | 180.0° | 179.9° |
C12 | N13 | C14 | C16 | 177.2° | 180.0° |
C12 | N13 | C14 | O15 | 3.3° | 0.1° |
N13 | C14 | C16 | O15 | 179.6° | 179.9° |
N13 | C14 | C16 | C18 | 13.6° | 180.0° |
N13 | C14 | C16 | C17 | 84.5° | 111.3° |
N13 | C14 | C16 | H6 | 131.1° | 34.4° |
C14 | C16 | C18 | C17 | 109.6° | 107.5° |
C14 | C16 | C18 | H6 | 144.7° | 144.9° |
C14 | C16 | C17 | H6 | 144.5° | 145.1° |
C16 | C14 | N13 | H5 | 2.8° | 0.1° |
C14 | C16 | C17 | H7 | 140.7° | 145.0° |
C14 | C16 | C17 | H8 | 0.4° | 0.0° |
C14 | C16 | C18 | H9 | 0.1° | 0.1° |
C14 | C16 | C18 | H10 | 140.9° | 145.0° |
O15 | C14 | C16 | C18 | 166.0° | 0.1° |
O15 | C14 | C16 | C17 | 95.1° | 68.6° |
O15 | C14 | N13 | H5 | 176.7° | 180.0° |
O15 | C14 | C16 | H6 | 49.3° | 145.7° |
C18 | C16 | C17 | H6 | 105.7° | 107.4° |
C16 | C18 | C17 | H9 | 109.5° | 107.5° |
C16 | C18 | C17 | H10 | 109.5° | 107.5° |
C18 | C16 | C17 | H7 | 109.4° | 107.5° |
C18 | C16 | C17 | H8 | 109.4° | 107.5° |
C16 | C18 | H9 | H10 | 144.8° | 145.7° |
C16 | C17 | H7 | H8 | 144.8° | 145.7° |
C18 | C17 | H7 | H8 | 144.8° | 145.7° |
C17 | C18 | H9 | H10 | 144.7° | 145.7° |
H1 | C3 | C4 | H2 | 1.2° | 0.1° |
H3 | C8 | C9 | H4 | 0.5° | 0.1° |
H6 | C16 | C17 | H7 | 3.7° | 0.0° |
H6 | C16 | C17 | H8 | 144.9° | 145.1° |
H6 | C16 | C18 | H9 | 144.9° | 145.0° |
H6 | C16 | C18 | H10 | 3.8° | 0.0° |
H7 | C17 | C18 | H9 | 141.1° | 145.0° |
H7 | C17 | C18 | H10 | 0.1° | 0.0° |
H8 | C17 | C18 | H9 | 0.1° | 0.0° |
H8 | C17 | C18 | H10 | 141.1° | 145.1° |
H13 | C28 | C29 | H14 | 0.2° | 0.0° |
H14 | C29 | C30 | H15 | 0.2° | 0.0° |
H16 | C35 | C36 | H18 | 141.0° | 145.1° |
H16 | C35 | C36 | H19 | 0.0° | 0.0° |
H17 | C35 | C36 | H18 | 0.0° | 0.0° |
H17 | C35 | C36 | H19 | 141.0° | 145.1° |