30J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C18 | sing | 1.51Å | 1.53Å | |
C15 | C9 | sing | 1.51Å | 1.52Å | |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
N8 | C9 | doub | 1.31Å | 1.31Å | Aromatic |
N8 | N7 | sing | 1.28Å | 1.31Å | Aromatic |
C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
N7 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
C10 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
C6 | N29 | sing | 1.39Å | 1.33Å | |
C39 | N29 | sing | 1.47Å | 1.43Å | |
C39 | C36 | sing | 1.53Å | 1.52Å | |
C11 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
C5 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
N29 | C30 | sing | 1.47Å | 1.45Å | |
C36 | N35 | sing | 1.47Å | 1.44Å | |
C13 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
N43 | C44 | doub | 1.32Å | 1.33Å | Aromatic |
N43 | C42 | sing | 1.33Å | 1.32Å | Aromatic |
C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
C44 | C46 | sing | 1.40Å | 1.38Å | Aromatic |
C30 | C33 | sing | 1.53Å | 1.53Å | |
N35 | C42 | sing | 1.39Å | 1.33Å | |
N35 | C33 | sing | 1.47Å | 1.43Å | |
C2 | CL1 | sing | 1.74Å | 1.71Å | |
C42 | C49 | doub | 1.39Å | 1.38Å | Aromatic |
C33 | C53 | sing | 1.53Å | 1.54Å | |
C46 | C51 | sing | 1.43Å | 1.42Å | |
C46 | C47 | doub | 1.40Å | 1.38Å | Aromatic |
C51 | N52 | trip | 1.14Å | 1.14Å | |
C49 | C47 | sing | 1.37Å | 1.38Å | Aromatic |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C44 | H2 | sing | 1.08Å | 1.08Å | |
C47 | H3 | sing | 1.08Å | 1.08Å | |
C49 | H4 | sing | 1.08Å | 1.08Å | |
C53 | H5 | sing | 1.09Å | 1.10Å | |
C53 | H6 | sing | 1.09Å | 1.10Å | |
C53 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C23 | H14 | sing | 1.08Å | 1.08Å | |
C25 | H15 | sing | 1.08Å | 1.08Å | |
C27 | H16 | sing | 1.08Å | 1.08Å | |
C30 | H17 | sing | 1.09Å | 1.10Å | |
C30 | H18 | sing | 1.09Å | 1.10Å | |
C33 | H19 | sing | 1.09Å | 1.10Å | |
C36 | H20 | sing | 1.09Å | 1.10Å | |
C36 | H21 | sing | 1.09Å | 1.10Å | |
C39 | H22 | sing | 1.09Å | 1.10Å | |
C39 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C15 | C9 | 106.0° | 109.5° |
C15 | C18 | C19 | 120.8° | 120.0° |
C15 | C18 | C27 | 120.5° | 120.0° |
C18 | C15 | H10 | 110.3° | 109.5° |
C18 | C15 | H11 | 110.3° | 109.4° |
C15 | C9 | N8 | 118.2° | 120.5° |
C15 | C9 | C10 | 122.6° | 120.5° |
C9 | C15 | H10 | 110.4° | 109.5° |
C9 | C15 | H11 | 110.3° | 109.4° |
C19 | C18 | C27 | 118.6° | 120.0° |
C18 | C19 | C21 | 120.5° | 120.0° |
C18 | C19 | H12 | 119.8° | 120.0° |
C18 | C27 | C25 | 121.4° | 120.0° |
C18 | C27 | H16 | 119.3° | 120.0° |
C19 | C21 | C23 | 120.3° | 120.0° |
C21 | C19 | H12 | 119.7° | 119.9° |
C19 | C21 | H13 | 119.9° | 120.0° |
C27 | C25 | C23 | 119.4° | 120.0° |
C27 | C25 | H15 | 120.3° | 120.0° |
C25 | C27 | H16 | 119.3° | 120.0° |
C21 | C23 | C25 | 119.7° | 120.0° |
C23 | C21 | H13 | 119.9° | 120.0° |
C21 | C23 | H14 | 120.1° | 120.0° |
C9 | N8 | N7 | 122.8° | 123.6° |
N8 | C9 | C10 | 119.1° | 119.1° |
N8 | N7 | C6 | 121.5° | 123.2° |
C25 | C23 | H14 | 120.1° | 120.0° |
C23 | C25 | H15 | 120.3° | 120.0° |
C9 | C10 | C11 | 119.1° | 122.7° |
C9 | C10 | C5 | 119.1° | 117.7° |
N7 | C6 | C5 | 119.2° | 118.8° |
N7 | C6 | N29 | 116.5° | 120.6° |
C11 | C10 | C5 | 121.8° | 119.5° |
C10 | C11 | C13 | 118.5° | 119.4° |
C10 | C11 | H8 | 120.7° | 120.3° |
C10 | C5 | C6 | 118.2° | 117.6° |
C10 | C5 | C3 | 119.4° | 119.6° |
C5 | C6 | N29 | 124.1° | 120.6° |
C6 | C5 | C3 | 122.4° | 122.8° |
C6 | N29 | C39 | 119.6° | 111.0° |
C6 | N29 | C30 | 115.3° | 111.0° |
N29 | C39 | C36 | 110.5° | 109.4° |
C39 | N29 | C30 | 124.8° | 110.9° |
N29 | C39 | H22 | 109.2° | 109.5° |
N29 | C39 | H23 | 109.2° | 109.5° |
C39 | C36 | N35 | 110.5° | 109.4° |
C39 | C36 | H20 | 109.2° | 109.5° |
C39 | C36 | H21 | 109.2° | 109.5° |
C36 | C39 | H22 | 109.2° | 109.5° |
C36 | C39 | H23 | 109.2° | 109.5° |
C11 | C13 | C2 | 119.9° | 121.0° |
C13 | C11 | H8 | 120.7° | 120.3° |
C11 | C13 | H9 | 120.1° | 119.5° |
C5 | C3 | C2 | 118.1° | 119.4° |
C5 | C3 | H1 | 120.9° | 120.3° |
N29 | C30 | C33 | 118.2° | 109.4° |
N29 | C30 | H17 | 107.3° | 109.5° |
N29 | C30 | H18 | 107.3° | 109.5° |
C36 | N35 | C42 | 119.9° | 111.0° |
C36 | N35 | C33 | 120.2° | 110.9° |
N35 | C36 | H20 | 109.2° | 109.5° |
N35 | C36 | H21 | 109.2° | 109.5° |
C13 | C2 | C3 | 122.2° | 121.1° |
C13 | C2 | CL1 | 116.8° | 119.5° |
C2 | C13 | H9 | 120.1° | 119.5° |
C44 | N43 | C42 | 121.7° | 121.7° |
N43 | C44 | C46 | 120.0° | 120.5° |
N43 | C44 | H2 | 120.0° | 119.7° |
N43 | C42 | N35 | 118.4° | 119.5° |
N43 | C42 | C49 | 120.2° | 120.9° |
C3 | C2 | CL1 | 120.9° | 119.5° |
C2 | C3 | H1 | 120.9° | 120.4° |
C44 | C46 | C51 | 119.3° | 120.4° |
C44 | C46 | C47 | 120.0° | 119.1° |
C46 | C44 | H2 | 120.0° | 119.8° |
C30 | C33 | N35 | 111.1° | 109.4° |
C30 | C33 | C53 | 110.3° | 109.5° |
C33 | C30 | H17 | 107.2° | 109.5° |
C33 | C30 | H18 | 107.3° | 109.5° |
C30 | C33 | H19 | 108.9° | 109.5° |
C42 | N35 | C33 | 119.8° | 111.0° |
N35 | C42 | C49 | 121.4° | 119.6° |
N35 | C33 | C53 | 107.5° | 109.5° |
N35 | C33 | H19 | 110.2° | 109.5° |
C42 | C49 | C47 | 120.0° | 119.4° |
C42 | C49 | H4 | 120.0° | 120.3° |
C33 | C53 | H5 | 109.5° | 109.5° |
C33 | C53 | H6 | 109.5° | 109.5° |
C33 | C53 | H7 | 109.4° | 109.5° |
C53 | C33 | H19 | 108.9° | 109.4° |
C51 | C46 | C47 | 120.7° | 120.5° |
C46 | C51 | N52 | 177.9° | 180.0° |
C46 | C47 | C49 | 118.1° | 118.5° |
C46 | C47 | H3 | 121.0° | 120.8° |
C49 | C47 | H3 | 120.9° | 120.7° |
C47 | C49 | H4 | 120.0° | 120.3° |
H5 | C53 | H6 | 109.5° | 109.4° |
H5 | C53 | H7 | 109.5° | 109.5° |
H6 | C53 | H7 | 109.4° | 109.5° |
H10 | C15 | H11 | 109.5° | 109.5° |
H17 | C30 | H18 | 109.5° | 109.5° |
H20 | C36 | H21 | 109.5° | 109.5° |
H22 | C39 | H23 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C15 | C9 | H10 | 119.4° | 120.1° |
C18 | C15 | C9 | H11 | 119.4° | 120.0° |
C15 | C18 | C19 | C27 | 178.7° | 179.8° |
C15 | C18 | C19 | C21 | 179.3° | 180.0° |
C15 | C18 | C27 | C25 | 179.4° | 179.8° |
C18 | C15 | C9 | N8 | 89.1° | 90.0° |
C18 | C15 | C9 | C10 | 88.7° | 90.0° |
C18 | C15 | H10 | H11 | 121.6° | 120.0° |
C15 | C18 | C19 | H12 | 0.7° | 0.0° |
C15 | C18 | C27 | H16 | 0.7° | 0.0° |
C9 | C15 | C18 | C19 | 140.2° | 89.9° |
C9 | C15 | C18 | C27 | 38.5° | 90.3° |
C15 | C9 | N8 | C10 | 178.0° | 179.9° |
C15 | C9 | N8 | N7 | 179.1° | 180.0° |
C15 | C9 | C10 | C11 | 1.0° | 0.2° |
C15 | C9 | C10 | C5 | 178.5° | 179.9° |
C9 | C15 | H10 | H11 | 121.6° | 120.0° |
C18 | C19 | C21 | H12 | 180.0° | 180.0° |
C19 | C18 | C27 | C25 | 0.7° | 0.4° |
C18 | C19 | C21 | C23 | 0.0° | 0.0° |
C19 | C18 | C15 | H10 | 20.7° | 150.0° |
C19 | C18 | C15 | H11 | 100.4° | 30.0° |
C18 | C19 | C21 | H13 | 180.0° | 180.0° |
C19 | C18 | C27 | H16 | 179.4° | 179.8° |
C27 | C18 | C19 | C21 | 0.6° | 0.2° |
C18 | C27 | C25 | H16 | 180.0° | 179.8° |
C18 | C27 | C25 | C23 | 0.0° | 0.4° |
C27 | C18 | C15 | H10 | 158.0° | 29.8° |
C27 | C18 | C15 | H11 | 80.9° | 149.8° |
C27 | C18 | C19 | H12 | 179.4° | 179.8° |
C18 | C27 | C25 | H15 | 180.0° | 179.7° |
C19 | C21 | C23 | H13 | 180.0° | 180.0° |
C19 | C21 | C23 | C25 | 0.7° | 0.0° |
C19 | C21 | C23 | H14 | 179.3° | 179.9° |
C27 | C25 | C23 | C21 | 0.7° | 0.2° |
C27 | C25 | C23 | H15 | 180.0° | 179.9° |
C27 | C25 | C23 | H14 | 179.3° | 179.9° |
C21 | C23 | C25 | H14 | 180.0° | 179.9° |
C23 | C21 | C19 | H12 | 180.0° | 180.0° |
C21 | C23 | C25 | H15 | 179.3° | 180.0° |
C9 | N8 | N7 | C6 | 0.2° | 0.0° |
N8 | C9 | C10 | C11 | 178.9° | 179.7° |
N8 | C9 | C10 | C5 | 0.6° | 0.0° |
N8 | C9 | C15 | H10 | 151.4° | 30.1° |
N8 | C9 | C15 | H11 | 30.3° | 150.0° |
N7 | N8 | C9 | C10 | 1.1° | 0.0° |
N8 | N7 | C6 | C5 | 1.1° | 0.0° |
N8 | N7 | C6 | N29 | 177.2° | 180.0° |
C25 | C23 | C21 | H13 | 179.3° | 180.0° |
C23 | C25 | C27 | H16 | 180.0° | 179.8° |
C9 | C10 | C11 | C5 | 179.5° | 179.7° |
C9 | C10 | C5 | C6 | 0.7° | 0.1° |
C9 | C10 | C11 | C13 | 179.8° | 180.0° |
C9 | C10 | C5 | C3 | 179.7° | 180.0° |
C9 | C10 | C11 | H8 | 0.2° | 0.0° |
C10 | C9 | C15 | H10 | 30.7° | 150.0° |
C10 | C9 | C15 | H11 | 151.8° | 30.0° |
N7 | C6 | C5 | C10 | 1.5° | 0.1° |
N7 | C6 | C5 | N29 | 175.8° | 180.0° |
N7 | C6 | N29 | C39 | 38.4° | 62.1° |
N7 | C6 | C5 | C3 | 178.9° | 180.0° |
N7 | C6 | N29 | C30 | 135.7° | 61.7° |
C11 | C10 | C5 | C6 | 179.8° | 179.8° |
C10 | C11 | C13 | H8 | 180.0° | 180.0° |
C11 | C10 | C5 | C3 | 0.3° | 0.3° |
C10 | C11 | C13 | C2 | 0.8° | 0.0° |
C10 | C11 | C13 | H9 | 179.2° | 180.0° |
C10 | C5 | C6 | C3 | 179.6° | 179.9° |
C10 | C5 | C6 | N29 | 177.3° | 180.0° |
C5 | C10 | C11 | C13 | 0.7° | 0.3° |
C10 | C5 | C3 | C2 | 0.1° | 0.0° |
C10 | C5 | C3 | H1 | 179.9° | 179.9° |
C5 | C10 | C11 | H8 | 179.3° | 179.7° |
C5 | C6 | N29 | C39 | 145.7° | 117.9° |
C5 | C6 | N29 | C30 | 40.2° | 118.3° |
C6 | C5 | C3 | C2 | 179.5° | 179.9° |
C6 | C5 | C3 | H1 | 0.5° | 0.0° |
C6 | N29 | C39 | C30 | 173.5° | 123.9° |
C6 | N29 | C39 | C36 | 159.8° | 176.8° |
N29 | C6 | C5 | C3 | 3.1° | 0.0° |
C6 | N29 | C30 | C33 | 175.9° | 176.8° |
C6 | N29 | C30 | H17 | 62.9° | 63.2° |
C6 | N29 | C30 | H18 | 54.6° | 56.8° |
C6 | N29 | C39 | H22 | 39.6° | 56.9° |
C6 | N29 | C39 | H23 | 80.0° | 63.2° |
N29 | C39 | C36 | H22 | 120.2° | 120.0° |
N29 | C39 | C36 | H23 | 120.2° | 120.0° |
N29 | C39 | C36 | N35 | 46.8° | 58.4° |
C39 | N29 | C30 | C33 | 10.3° | 59.3° |
C39 | N29 | C30 | H17 | 110.9° | 60.7° |
C39 | N29 | C30 | H18 | 131.6° | 179.3° |
N29 | C39 | C36 | H20 | 73.4° | 178.4° |
N29 | C39 | C36 | H21 | 166.9° | 61.6° |
N29 | C39 | H22 | H23 | 119.5° | 120.0° |
C36 | C39 | N29 | C30 | 26.7° | 59.3° |
C39 | C36 | N35 | H20 | 120.2° | 120.0° |
C39 | C36 | N35 | H21 | 120.2° | 120.0° |
C39 | C36 | N35 | C42 | 123.3° | 176.8° |
C39 | C36 | N35 | C33 | 58.3° | 59.3° |
C39 | C36 | H20 | H21 | 119.5° | 120.1° |
C36 | C39 | H22 | H23 | 119.5° | 120.1° |
C11 | C13 | C2 | H9 | 180.0° | 180.0° |
C11 | C13 | C2 | C3 | 0.5° | 0.3° |
C11 | C13 | C2 | CL1 | 179.3° | 180.0° |
C5 | C3 | C2 | C13 | 0.1° | 0.3° |
C5 | C3 | C2 | H1 | 180.0° | 180.0° |
C5 | C3 | C2 | CL1 | 178.9° | 180.0° |
N29 | C30 | C33 | H17 | 121.2° | 120.0° |
N29 | C30 | C33 | H18 | 121.3° | 120.0° |
N29 | C30 | C33 | N35 | 13.9° | 58.4° |
N29 | C30 | C33 | C53 | 105.2° | 61.6° |
N29 | C30 | H17 | H18 | 116.1° | 120.0° |
N29 | C30 | C33 | H19 | 135.5° | 178.4° |
C30 | N29 | C39 | H22 | 146.8° | 179.3° |
C30 | N29 | C39 | H23 | 93.5° | 60.7° |
C36 | N35 | C42 | N43 | 10.1° | 123.6° |
C36 | N35 | C33 | C30 | 39.8° | 59.3° |
C36 | N35 | C42 | C33 | 178.4° | 123.8° |
C36 | N35 | C42 | C49 | 168.7° | 56.2° |
C36 | N35 | C33 | C53 | 80.9° | 60.7° |
C36 | N35 | C33 | H19 | 160.6° | 179.3° |
N35 | C36 | H20 | H21 | 119.5° | 120.0° |
N35 | C36 | C39 | H22 | 166.9° | 178.4° |
N35 | C36 | C39 | H23 | 73.4° | 61.6° |
C13 | C2 | C3 | CL1 | 178.8° | 179.7° |
C13 | C2 | C3 | H1 | 180.0° | 179.7° |
C2 | C13 | C11 | H8 | 179.2° | 180.0° |
N43 | C44 | C46 | H2 | 180.0° | 179.8° |
C44 | N43 | C42 | N35 | 179.3° | 179.7° |
C44 | N43 | C42 | C49 | 0.5° | 0.1° |
N43 | C44 | C46 | C51 | 178.8° | 179.7° |
N43 | C44 | C46 | C47 | 0.0° | 0.2° |
C42 | N43 | C44 | C46 | 0.1° | 0.1° |
N43 | C42 | N35 | C49 | 178.8° | 179.8° |
N43 | C42 | N35 | C33 | 171.4° | 0.2° |
N43 | C42 | C49 | C47 | 0.8° | 0.2° |
C42 | N43 | C44 | H2 | 179.9° | 179.7° |
N43 | C42 | C49 | H4 | 179.2° | 179.7° |
C3 | C2 | C13 | H9 | 179.5° | 179.7° |
C44 | C46 | C51 | C47 | 178.8° | 180.0° |
C44 | C46 | C51 | N52 | 86.8° | 79.2° |
C44 | C46 | C47 | C49 | 0.4° | 0.5° |
C44 | C46 | C47 | H3 | 179.6° | 180.0° |
C30 | C33 | N35 | C42 | 141.7° | 176.8° |
C30 | C33 | N35 | C53 | 120.7° | 120.0° |
C30 | C33 | N35 | H19 | 120.8° | 120.0° |
C30 | C33 | C53 | H19 | 119.4° | 120.0° |
C30 | C33 | C53 | H5 | 180.0° | 60.0° |
C30 | C33 | C53 | H6 | 60.0° | 180.0° |
C30 | C33 | C53 | H7 | 60.0° | 60.0° |
C33 | C30 | H17 | H18 | 116.0° | 120.1° |
C42 | N35 | C33 | C53 | 97.6° | 63.2° |
N35 | C42 | C49 | C47 | 179.6° | 180.0° |
N35 | C42 | C49 | H4 | 0.4° | 0.0° |
C42 | N35 | C33 | H19 | 20.9° | 56.8° |
C42 | N35 | C36 | H20 | 116.6° | 56.8° |
C42 | N35 | C36 | H21 | 3.1° | 63.2° |
C33 | N35 | C42 | C49 | 9.8° | 180.0° |
N35 | C33 | C53 | H19 | 119.4° | 120.1° |
N35 | C33 | C53 | H5 | 58.7° | 59.9° |
N35 | C33 | C53 | H6 | 178.8° | 60.1° |
N35 | C33 | C53 | H7 | 61.2° | 179.9° |
N35 | C33 | C30 | H17 | 107.3° | 61.6° |
N35 | C33 | C30 | H18 | 135.2° | 178.4° |
C33 | N35 | C36 | H20 | 61.9° | 179.3° |
C33 | N35 | C36 | H21 | 178.4° | 60.7° |
CL1 | C2 | C3 | H1 | 1.2° | 0.1° |
CL1 | C2 | C13 | H9 | 0.6° | 0.0° |
C42 | C49 | C47 | C46 | 0.7° | 0.5° |
C42 | C49 | C47 | H4 | 180.0° | 180.0° |
C42 | C49 | C47 | H3 | 179.2° | 180.0° |
C33 | C53 | H5 | H6 | 120.1° | 120.0° |
C33 | C53 | H5 | H7 | 120.0° | 120.1° |
C33 | C53 | H6 | H7 | 120.0° | 120.1° |
C53 | C33 | C30 | H17 | 133.6° | 178.4° |
C53 | C33 | C30 | H18 | 16.1° | 58.4° |
C51 | C46 | C47 | C49 | 179.1° | 179.5° |
C51 | C46 | C44 | H2 | 1.2° | 0.0° |
C51 | C46 | C47 | H3 | 0.9° | 0.0° |
C47 | C46 | C51 | N52 | 91.9° | 100.9° |
C46 | C47 | C49 | H3 | 180.0° | 179.5° |
C47 | C46 | C44 | H2 | 180.0° | 180.0° |
C46 | C47 | C49 | H4 | 179.3° | 179.5° |
H3 | C47 | C49 | H4 | 0.7° | 0.0° |
H5 | C53 | H6 | H7 | 120.0° | 120.0° |
H5 | C53 | C33 | H19 | 60.6° | 180.0° |
H6 | C53 | C33 | H19 | 59.4° | 60.0° |
H7 | C53 | C33 | H19 | 179.4° | 60.0° |
H8 | C11 | C13 | H9 | 0.8° | 0.0° |
H12 | C19 | C21 | H13 | 0.0° | 0.0° |
H13 | C21 | C23 | H14 | 0.7° | 0.1° |
H14 | C23 | C25 | H15 | 0.7° | 0.0° |
H15 | C25 | C27 | H16 | 0.0° | 0.1° |
H17 | C30 | C33 | H19 | 14.2° | 58.4° |
H18 | C30 | C33 | H19 | 103.3° | 61.6° |
H20 | C36 | C39 | H22 | 46.8° | 61.7° |
H20 | C36 | C39 | H23 | 166.4° | 58.4° |
H21 | C36 | C39 | H22 | 72.9° | 58.4° |
H21 | C36 | C39 | H23 | 46.7° | 178.4° |