XHM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N24 | C23 | trip | 1.14Å | 1.14Å | |
F31 | C30 | sing | 1.35Å | 1.35Å | |
C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
C23 | C2 | sing | 1.43Å | 1.43Å | |
C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C1 | sing | 1.41Å | 1.43Å | Aromatic |
C25 | C1 | sing | 1.48Å | 1.50Å | |
C25 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C26 | C32 | sing | 1.51Å | 1.51Å | |
C4 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
C4 | C9 | sing | 1.46Å | 1.45Å | Aromatic |
C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
C5 | N7 | sing | 1.37Å | 1.40Å | Aromatic |
C9 | N8 | doub | 1.30Å | 1.30Å | Aromatic |
N8 | N7 | sing | 1.40Å | 1.40Å | Aromatic |
N7 | C10 | sing | 1.40Å | 1.41Å | |
C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
C13 | N16 | sing | 1.40Å | 1.43Å | |
N16 | C17 | sing | 1.47Å | 1.49Å | |
N16 | C21 | sing | 1.47Å | 1.49Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C18 | N19 | sing | 1.47Å | 1.48Å | |
C21 | C20 | sing | 1.53Å | 1.54Å | |
C20 | N19 | sing | 1.47Å | 1.48Å | |
N19 | C22 | sing | 1.47Å | 1.48Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C27 | H12 | sing | 1.08Å | 1.08Å | |
C32 | H13 | sing | 1.09Å | 1.10Å | |
C32 | H14 | sing | 1.09Å | 1.10Å | |
C32 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.08Å | 1.08Å | |
C14 | H17 | sing | 1.08Å | 1.08Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C22 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H23 | sing | 1.09Å | 1.10Å | |
C28 | H24 | sing | 1.08Å | 1.08Å | |
C29 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N24 | C23 | C2 | 179.1° | 180.0° |
F31 | C30 | C29 | 119.3° | 120.1° |
F31 | C30 | C25 | 120.0° | 120.1° |
C30 | C29 | C28 | 120.1° | 120.1° |
C29 | C30 | C25 | 120.8° | 119.8° |
C30 | C29 | H25 | 120.0° | 119.9° |
C29 | C28 | C27 | 120.1° | 120.3° |
C29 | C28 | H24 | 120.0° | 119.9° |
C28 | C29 | H25 | 119.9° | 120.0° |
C30 | C25 | C1 | 119.4° | 120.2° |
C30 | C25 | C26 | 118.7° | 119.7° |
C23 | C2 | C3 | 118.1° | 120.0° |
C23 | C2 | C1 | 122.4° | 120.0° |
C28 | C27 | C26 | 120.7° | 120.2° |
C28 | C27 | H12 | 119.6° | 119.9° |
C27 | C28 | H24 | 120.0° | 119.8° |
C3 | C2 | C1 | 119.5° | 120.0° |
C2 | C3 | C4 | 120.3° | 119.7° |
C2 | C3 | H1 | 119.9° | 120.2° |
C2 | C1 | C25 | 120.0° | 119.9° |
C2 | C1 | C6 | 119.7° | 120.2° |
C1 | C25 | C26 | 121.8° | 120.1° |
C25 | C1 | C6 | 120.3° | 119.9° |
C25 | C26 | C27 | 119.6° | 119.9° |
C25 | C26 | C32 | 120.9° | 120.1° |
C27 | C26 | C32 | 119.4° | 120.0° |
C26 | C27 | H12 | 119.7° | 119.9° |
C3 | C4 | C5 | 121.5° | 120.1° |
C3 | C4 | C9 | 132.1° | 133.6° |
C4 | C3 | H1 | 119.8° | 120.1° |
C1 | C6 | C5 | 121.6° | 120.0° |
C1 | C6 | H2 | 119.2° | 120.0° |
C26 | C32 | H13 | 109.5° | 109.5° |
C26 | C32 | H14 | 109.5° | 109.4° |
C26 | C32 | H15 | 109.4° | 109.5° |
C5 | C4 | C9 | 106.4° | 106.3° |
C4 | C5 | C6 | 117.4° | 120.0° |
C4 | C5 | N7 | 106.0° | 106.7° |
C4 | C9 | N8 | 108.5° | 107.8° |
C4 | C9 | H16 | 125.7° | 126.1° |
C6 | C5 | N7 | 136.6° | 133.4° |
C5 | C6 | H2 | 119.2° | 120.0° |
C5 | N7 | N8 | 108.2° | 109.1° |
C5 | N7 | C10 | 129.8° | 125.5° |
C9 | N8 | N7 | 110.9° | 110.2° |
N8 | C9 | H16 | 125.8° | 126.1° |
N8 | N7 | C10 | 121.9° | 125.5° |
N7 | C10 | C11 | 121.2° | 120.0° |
N7 | C10 | C15 | 121.3° | 120.0° |
C11 | C10 | C15 | 117.4° | 120.0° |
C10 | C11 | C12 | 121.3° | 120.0° |
C10 | C11 | H3 | 119.4° | 120.0° |
C10 | C15 | C14 | 121.5° | 120.0° |
C10 | C15 | H5 | 119.2° | 120.0° |
C11 | C12 | C13 | 122.0° | 120.0° |
C12 | C11 | H3 | 119.4° | 120.0° |
C11 | C12 | H4 | 119.0° | 120.0° |
C15 | C14 | C13 | 121.7° | 120.0° |
C14 | C15 | H5 | 119.2° | 119.9° |
C15 | C14 | H17 | 119.2° | 120.0° |
C12 | C13 | C14 | 116.1° | 120.0° |
C12 | C13 | N16 | 119.8° | 120.0° |
C13 | C12 | H4 | 119.0° | 120.0° |
C14 | C13 | N16 | 124.1° | 120.0° |
C13 | C14 | H17 | 119.2° | 120.0° |
C13 | N16 | C17 | 117.0° | 111.0° |
C13 | N16 | C21 | 116.2° | 111.0° |
C17 | N16 | C21 | 112.0° | 110.9° |
N16 | C17 | C18 | 112.3° | 109.4° |
N16 | C17 | H6 | 108.8° | 109.5° |
N16 | C17 | H7 | 108.7° | 109.5° |
N16 | C21 | C20 | 110.8° | 109.4° |
N16 | C21 | H10 | 109.2° | 109.5° |
N16 | C21 | H11 | 109.2° | 109.5° |
C17 | C18 | N19 | 110.4° | 109.4° |
C18 | C17 | H6 | 108.8° | 109.6° |
C18 | C17 | H7 | 108.8° | 109.5° |
C17 | C18 | H8 | 109.2° | 109.5° |
C17 | C18 | H9 | 109.2° | 109.5° |
C18 | N19 | C20 | 111.3° | 110.9° |
C18 | N19 | C22 | 112.0° | 111.0° |
N19 | C18 | H8 | 109.2° | 109.5° |
N19 | C18 | H9 | 109.3° | 109.4° |
C21 | C20 | N19 | 110.4° | 109.3° |
C20 | C21 | H10 | 109.1° | 109.5° |
C20 | C21 | H11 | 109.1° | 109.5° |
C21 | C20 | H19 | 109.2° | 109.5° |
C21 | C20 | H20 | 109.2° | 109.5° |
C20 | N19 | C22 | 114.1° | 111.0° |
N19 | C20 | H19 | 109.3° | 109.5° |
N19 | C20 | H20 | 109.2° | 109.5° |
N19 | C22 | H21 | 109.5° | 109.4° |
N19 | C22 | H22 | 109.5° | 109.4° |
N19 | C22 | H23 | 109.5° | 109.4° |
H6 | C17 | H7 | 109.5° | 109.5° |
H8 | C18 | H9 | 109.5° | 109.5° |
H10 | C21 | H11 | 109.5° | 109.5° |
H13 | C32 | H14 | 109.4° | 109.5° |
H13 | C32 | H15 | 109.5° | 109.5° |
H14 | C32 | H15 | 109.5° | 109.5° |
H19 | C20 | H20 | 109.4° | 109.5° |
H21 | C22 | H22 | 109.5° | 109.5° |
H21 | C22 | H23 | 109.5° | 109.5° |
H22 | C22 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N24 | C23 | C2 | C3 | 135.1° | 100.0° |
N24 | C23 | C2 | C1 | 44.3° | 80.1° |
F31 | C30 | C29 | C25 | 179.7° | 179.4° |
F31 | C30 | C29 | C28 | 179.8° | 179.7° |
F31 | C30 | C25 | C1 | 0.6° | 0.6° |
F31 | C30 | C25 | C26 | 179.4° | 180.0° |
F31 | C30 | C29 | H25 | 0.2° | 0.6° |
C30 | C29 | C28 | H25 | 180.0° | 179.7° |
C30 | C29 | C28 | C27 | 0.1° | 0.0° |
C29 | C30 | C25 | C1 | 179.6° | 180.0° |
C29 | C30 | C25 | C26 | 0.8° | 0.7° |
C30 | C29 | C28 | H24 | 179.9° | 179.9° |
C28 | C29 | C30 | C25 | 0.5° | 0.3° |
C29 | C28 | C27 | H24 | 180.0° | 179.9° |
C29 | C28 | C27 | C26 | 0.1° | 0.1° |
C29 | C28 | C27 | H12 | 179.9° | 179.8° |
C30 | C25 | C1 | C2 | 77.3° | 89.6° |
C30 | C25 | C1 | C26 | 178.7° | 179.4° |
C30 | C25 | C26 | C27 | 0.9° | 0.6° |
C30 | C25 | C1 | C6 | 102.9° | 90.0° |
C30 | C25 | C26 | C32 | 179.7° | 179.4° |
C25 | C30 | C29 | H25 | 179.5° | 180.0° |
C23 | C2 | C3 | C1 | 179.5° | 179.9° |
C23 | C2 | C1 | C25 | 0.1° | 0.4° |
C23 | C2 | C3 | C4 | 179.4° | 180.0° |
C23 | C2 | C1 | C6 | 179.8° | 180.0° |
C23 | C2 | C3 | H1 | 0.6° | 0.1° |
C28 | C27 | C26 | C25 | 0.5° | 0.3° |
C28 | C27 | C26 | H12 | 180.0° | 179.8° |
C28 | C27 | C26 | C32 | 180.0° | 179.8° |
C27 | C28 | C29 | H25 | 179.9° | 179.7° |
C3 | C2 | C1 | C25 | 179.3° | 179.7° |
C2 | C3 | C4 | H1 | 180.0° | 179.9° |
C3 | C2 | C1 | C6 | 0.8° | 0.1° |
C2 | C3 | C4 | C5 | 0.4° | 0.1° |
C2 | C3 | C4 | C9 | 178.5° | 180.0° |
C2 | C1 | C25 | C6 | 179.9° | 179.6° |
C2 | C1 | C25 | C26 | 101.5° | 89.7° |
C1 | C2 | C3 | C4 | 1.2° | 0.1° |
C2 | C1 | C6 | C5 | 0.5° | 0.1° |
C1 | C2 | C3 | H1 | 178.8° | 180.0° |
C2 | C1 | C6 | H2 | 179.5° | 179.9° |
C1 | C25 | C26 | C27 | 179.6° | 180.0° |
C1 | C25 | C26 | C32 | 0.9° | 0.0° |
C25 | C1 | C6 | C5 | 179.4° | 179.7° |
C25 | C1 | C6 | H2 | 0.6° | 0.3° |
C25 | C26 | C27 | C32 | 179.4° | 180.0° |
C26 | C25 | C1 | C6 | 78.4° | 90.6° |
C25 | C26 | C27 | H12 | 179.5° | 179.9° |
C25 | C26 | C32 | H13 | 90.3° | 90.0° |
C25 | C26 | C32 | H14 | 149.7° | 30.0° |
C25 | C26 | C32 | H15 | 29.7° | 149.9° |
C27 | C26 | C32 | H13 | 90.3° | 90.0° |
C27 | C26 | C32 | H14 | 29.7° | 150.0° |
C27 | C26 | C32 | H15 | 149.7° | 30.0° |
C26 | C27 | C28 | H24 | 179.9° | 180.0° |
C3 | C4 | C5 | C9 | 179.1° | 179.9° |
C3 | C4 | C5 | C6 | 0.9° | 0.1° |
C3 | C4 | C5 | N7 | 179.5° | 180.0° |
C3 | C4 | C9 | N8 | 178.6° | 179.9° |
C3 | C4 | C9 | H16 | 1.4° | 0.0° |
C1 | C6 | C5 | C4 | 1.3° | 0.1° |
C1 | C6 | C5 | H2 | 180.0° | 180.0° |
C1 | C6 | C5 | N7 | 179.2° | 180.0° |
C32 | C26 | C27 | H12 | 0.1° | 0.1° |
C26 | C32 | H13 | H14 | 120.0° | 120.0° |
C26 | C32 | H13 | H15 | 120.0° | 120.0° |
C26 | C32 | H14 | H15 | 120.0° | 120.0° |
C4 | C5 | C6 | N7 | 179.5° | 179.9° |
C5 | C4 | C9 | N8 | 0.4° | 0.1° |
C4 | C5 | N7 | N8 | 1.0° | 0.0° |
C4 | C5 | N7 | C10 | 177.8° | 179.9° |
C5 | C4 | C3 | H1 | 179.7° | 180.0° |
C4 | C5 | C6 | H2 | 178.7° | 179.9° |
C5 | C4 | C9 | H16 | 179.6° | 179.9° |
C9 | C4 | C5 | C6 | 179.9° | 180.0° |
C9 | C4 | C5 | N7 | 0.4° | 0.1° |
C4 | C9 | N8 | H16 | 180.0° | 180.0° |
C4 | C9 | N8 | N7 | 1.1° | 0.0° |
C9 | C4 | C3 | H1 | 1.5° | 0.1° |
C6 | C5 | N7 | N8 | 179.4° | 180.0° |
C6 | C5 | N7 | C10 | 2.7° | 0.0° |
C5 | N7 | N8 | C9 | 1.3° | 0.0° |
C5 | N7 | N8 | C10 | 177.1° | 179.9° |
C5 | N7 | C10 | C11 | 149.9° | 145.0° |
C5 | N7 | C10 | C15 | 33.1° | 35.0° |
N7 | C5 | C6 | H2 | 0.8° | 0.0° |
C9 | N8 | N7 | C10 | 178.4° | 179.9° |
N8 | N7 | C10 | C11 | 33.7° | 35.1° |
N8 | N7 | C10 | C15 | 143.2° | 144.9° |
N7 | N8 | C9 | H16 | 179.0° | 179.9° |
N7 | C10 | C11 | C15 | 177.0° | 180.0° |
N7 | C10 | C11 | C12 | 179.0° | 180.0° |
N7 | C10 | C15 | C14 | 179.3° | 179.5° |
N7 | C10 | C11 | H3 | 1.0° | 0.3° |
N7 | C10 | C15 | H5 | 0.7° | 0.2° |
C10 | C11 | C12 | H3 | 180.0° | 179.6° |
C11 | C10 | C15 | C14 | 2.3° | 0.5° |
C10 | C11 | C12 | C13 | 1.2° | 0.3° |
C10 | C11 | C12 | H4 | 178.8° | 179.8° |
C11 | C10 | C15 | H5 | 177.8° | 179.7° |
C15 | C10 | C11 | C12 | 2.0° | 0.1° |
C10 | C15 | C14 | H5 | 180.0° | 179.3° |
C10 | C15 | C14 | C13 | 1.8° | 0.7° |
C15 | C10 | C11 | H3 | 178.0° | 179.7° |
C10 | C15 | C14 | H17 | 178.2° | 180.0° |
C11 | C12 | C13 | H4 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.6° | 0.0° |
C11 | C12 | C13 | N16 | 179.5° | 180.0° |
C15 | C14 | C13 | C12 | 0.9° | 0.5° |
C15 | C14 | C13 | H17 | 180.0° | 179.2° |
C15 | C14 | C13 | N16 | 179.8° | 179.5° |
C12 | C13 | C14 | N16 | 178.8° | 180.0° |
C12 | C13 | N16 | C17 | 164.6° | 180.0° |
C12 | C13 | N16 | C21 | 59.4° | 56.2° |
C13 | C12 | C11 | H3 | 178.8° | 180.0° |
C12 | C13 | C14 | H17 | 179.1° | 179.7° |
C14 | C13 | N16 | C17 | 14.2° | 0.0° |
C14 | C13 | N16 | C21 | 121.8° | 123.8° |
C14 | C13 | C12 | H4 | 179.4° | 180.0° |
C13 | C14 | C15 | H5 | 178.2° | 180.0° |
C13 | N16 | C17 | C21 | 137.8° | 123.9° |
C13 | N16 | C17 | C18 | 169.7° | 176.8° |
C13 | N16 | C21 | C20 | 168.4° | 176.8° |
N16 | C13 | C12 | H4 | 0.5° | 0.1° |
C13 | N16 | C17 | H6 | 69.8° | 56.8° |
C13 | N16 | C17 | H7 | 49.3° | 63.2° |
C13 | N16 | C21 | H10 | 48.2° | 56.9° |
C13 | N16 | C21 | H11 | 71.4° | 63.2° |
N16 | C13 | C14 | H17 | 0.2° | 0.3° |
N16 | C17 | C18 | H6 | 120.5° | 120.0° |
N16 | C17 | C18 | H7 | 120.4° | 119.9° |
N16 | C17 | C18 | N19 | 53.7° | 58.4° |
C17 | N16 | C21 | C20 | 53.4° | 59.3° |
N16 | C17 | H6 | H7 | 118.7° | 120.0° |
N16 | C17 | C18 | H8 | 173.8° | 178.4° |
N16 | C17 | C18 | H9 | 66.4° | 61.6° |
C17 | N16 | C21 | H10 | 173.6° | 179.3° |
C17 | N16 | C21 | H11 | 66.8° | 60.7° |
C21 | N16 | C17 | C18 | 52.4° | 59.3° |
N16 | C21 | C20 | H10 | 120.2° | 120.0° |
N16 | C21 | C20 | H11 | 120.2° | 120.0° |
N16 | C21 | C20 | N19 | 56.6° | 58.4° |
C21 | N16 | C17 | H6 | 68.0° | 179.3° |
C21 | N16 | C17 | H7 | 172.9° | 60.7° |
N16 | C21 | H10 | H11 | 119.4° | 120.1° |
N16 | C21 | C20 | H19 | 63.6° | 61.5° |
N16 | C21 | C20 | H20 | 176.8° | 178.4° |
C17 | C18 | N19 | H8 | 120.1° | 120.0° |
C17 | C18 | N19 | H9 | 120.1° | 120.0° |
C17 | C18 | N19 | C20 | 57.2° | 59.3° |
C17 | C18 | N19 | C22 | 173.6° | 176.8° |
C18 | C17 | H6 | H7 | 118.7° | 120.0° |
C17 | C18 | H8 | H9 | 119.6° | 120.1° |
C18 | N19 | C20 | C21 | 59.1° | 59.3° |
C18 | N19 | C20 | C22 | 128.0° | 123.9° |
N19 | C18 | C17 | H6 | 66.7° | 178.4° |
N19 | C18 | C17 | H7 | 174.1° | 61.6° |
N19 | C18 | H8 | H9 | 119.6° | 120.0° |
C18 | N19 | C20 | H19 | 61.0° | 60.7° |
C18 | N19 | C20 | H20 | 179.3° | 179.3° |
C18 | N19 | C22 | H21 | 180.0° | 60.0° |
C18 | N19 | C22 | H22 | 60.0° | 180.0° |
C18 | N19 | C22 | H23 | 60.0° | 60.0° |
C21 | C20 | N19 | H19 | 120.1° | 120.0° |
C21 | C20 | N19 | H20 | 120.1° | 120.0° |
C21 | C20 | N19 | C22 | 172.9° | 176.8° |
C20 | C21 | H10 | H11 | 119.4° | 120.0° |
C21 | C20 | H19 | H20 | 119.6° | 120.1° |
C20 | N19 | C18 | H8 | 177.3° | 179.3° |
C20 | N19 | C18 | H9 | 62.9° | 60.6° |
N19 | C20 | C21 | H10 | 176.8° | 178.4° |
N19 | C20 | C21 | H11 | 63.6° | 61.6° |
N19 | C20 | H19 | H20 | 119.6° | 120.1° |
C20 | N19 | C22 | H21 | 52.4° | 63.8° |
C20 | N19 | C22 | H22 | 172.4° | 56.2° |
C20 | N19 | C22 | H23 | 67.6° | 176.2° |
C22 | N19 | C18 | H8 | 53.5° | 56.8° |
C22 | N19 | C18 | H9 | 66.2° | 63.2° |
C22 | N19 | C20 | H19 | 67.0° | 63.2° |
C22 | N19 | C20 | H20 | 52.7° | 56.9° |
N19 | C22 | H21 | H22 | 120.0° | 120.0° |
N19 | C22 | H21 | H23 | 120.0° | 120.0° |
N19 | C22 | H22 | H23 | 120.0° | 119.9° |
H3 | C11 | C12 | H4 | 1.2° | 0.1° |
H5 | C15 | C14 | H17 | 1.8° | 0.7° |
H6 | C17 | C18 | H8 | 53.4° | 61.6° |
H6 | C17 | C18 | H9 | 173.1° | 58.5° |
H7 | C17 | C18 | H8 | 65.8° | 58.5° |
H7 | C17 | C18 | H9 | 54.0° | 178.5° |
H10 | C21 | C20 | H19 | 56.6° | 58.4° |
H10 | C21 | C20 | H20 | 63.0° | 61.7° |
H11 | C21 | C20 | H19 | 176.2° | 178.4° |
H11 | C21 | C20 | H20 | 56.5° | 58.4° |
H12 | C27 | C28 | H24 | 0.1° | 0.1° |
H13 | C32 | H14 | H15 | 120.0° | 120.0° |
H21 | C22 | H22 | H23 | 120.0° | 120.1° |
H24 | C28 | C29 | H25 | 0.1° | 0.2° |