6H4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | N02 | sing | 1.47Å | 1.28Å | |
C05 | N02 | sing | 1.47Å | 1.39Å | |
C05 | C06 | sing | 1.53Å | 1.54Å | |
N02 | C03 | sing | 1.47Å | 1.35Å | |
C06 | N07 | sing | 1.47Å | 1.46Å | |
C03 | C04 | sing | 1.53Å | 1.55Å | |
C04 | N07 | sing | 1.47Å | 1.46Å | |
N07 | C08 | sing | 1.40Å | 1.50Å | |
C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
C08 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
C08 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
O32 | C29 | doub | 1.22Å | 1.17Å | |
C30 | C29 | sing | 1.47Å | 1.53Å | |
C30 | C31 | doub | 1.33Å | 1.60Å | |
C29 | N28 | sing | 1.35Å | 1.46Å | |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
N28 | C27 | sing | 1.40Å | 1.46Å | |
C10 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C27 | C22 | doub | 1.39Å | 1.44Å | Aromatic |
C24 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
C13 | N14 | sing | 1.40Å | 1.49Å | |
C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | O21 | sing | 1.36Å | 1.42Å | |
N14 | C15 | sing | 1.39Å | 1.44Å | |
N33 | C15 | doub | 1.33Å | 1.31Å | Aromatic |
N33 | C20 | sing | 1.33Å | 1.32Å | Aromatic |
C15 | N16 | sing | 1.32Å | 1.34Å | Aromatic |
O21 | C20 | sing | 1.36Å | 1.41Å | |
C20 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
N16 | C17 | doub | 1.32Å | 1.32Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
C18 | CL19 | sing | 1.74Å | 1.78Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H9 | sing | 1.09Å | 1.10Å | |
C03 | H10 | sing | 1.09Å | 1.10Å | |
C04 | H11 | sing | 1.09Å | 1.10Å | |
C04 | H12 | sing | 1.09Å | 1.10Å | |
C05 | H13 | sing | 1.09Å | 1.10Å | |
C05 | H14 | sing | 1.09Å | 1.10Å | |
C06 | H15 | sing | 1.09Å | 1.10Å | |
C06 | H16 | sing | 1.09Å | 1.10Å | |
C09 | H17 | sing | 1.08Å | 1.08Å | |
N14 | H18 | sing | 0.97Å | 1.00Å | |
C23 | H19 | sing | 1.08Å | 1.08Å | |
C24 | H20 | sing | 1.08Å | 1.08Å | |
C25 | H21 | sing | 1.08Å | 1.08Å | |
C26 | H22 | sing | 1.08Å | 1.08Å | |
N28 | H23 | sing | 0.97Å | 1.00Å | |
C30 | H24 | sing | 1.08Å | 1.08Å | |
C31 | H26 | sing | 1.08Å | 1.08Å | |
C31 | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | N02 | C05 | 109.4° | 111.0° |
C01 | N02 | C03 | 110.2° | 111.0° |
N02 | C01 | H5 | 109.5° | 109.5° |
N02 | C01 | H6 | 109.5° | 109.5° |
N02 | C01 | H7 | 109.5° | 109.5° |
N02 | C05 | C06 | 112.4° | 109.4° |
C05 | N02 | C03 | 111.0° | 110.9° |
N02 | C05 | H13 | 108.8° | 109.5° |
N02 | C05 | H14 | 108.8° | 109.5° |
C05 | C06 | N07 | 115.3° | 109.4° |
C06 | C05 | H13 | 108.7° | 109.5° |
C06 | C05 | H14 | 108.7° | 109.5° |
C05 | C06 | H15 | 108.0° | 109.5° |
C05 | C06 | H16 | 108.0° | 109.4° |
N02 | C03 | C04 | 111.2° | 109.3° |
N02 | C03 | H9 | 109.0° | 109.5° |
N02 | C03 | H10 | 109.1° | 109.5° |
C06 | N07 | C04 | 113.1° | 110.9° |
C06 | N07 | C08 | 119.0° | 111.0° |
N07 | C06 | H15 | 108.0° | 109.5° |
N07 | C06 | H16 | 108.0° | 109.5° |
C03 | C04 | N07 | 115.9° | 109.4° |
C04 | C03 | H9 | 109.0° | 109.5° |
C04 | C03 | H10 | 109.0° | 109.5° |
C03 | C04 | H11 | 107.8° | 109.5° |
C03 | C04 | H12 | 107.8° | 109.5° |
C04 | N07 | C08 | 119.2° | 111.0° |
N07 | C04 | H11 | 107.9° | 109.5° |
N07 | C04 | H12 | 107.9° | 109.5° |
N07 | C08 | C09 | 119.5° | 120.0° |
N07 | C08 | C11 | 119.9° | 120.0° |
C25 | C26 | C27 | 120.2° | 120.0° |
C26 | C25 | C24 | 120.2° | 120.2° |
C26 | C25 | H21 | 119.9° | 119.9° |
C25 | C26 | H22 | 119.9° | 120.0° |
C26 | C27 | N28 | 119.3° | 120.1° |
C26 | C27 | C22 | 119.8° | 119.8° |
C27 | C26 | H22 | 119.8° | 120.0° |
C09 | C08 | C11 | 120.6° | 120.0° |
C08 | C09 | C10 | 119.8° | 120.0° |
C08 | C09 | H17 | 120.1° | 120.0° |
C08 | C11 | C12 | 119.5° | 120.0° |
C08 | C11 | H2 | 120.3° | 120.0° |
C25 | C24 | C23 | 119.7° | 120.2° |
C25 | C24 | H20 | 120.2° | 119.9° |
C24 | C25 | H21 | 119.9° | 119.9° |
C09 | C10 | C13 | 120.3° | 120.0° |
C09 | C10 | H1 | 119.9° | 120.0° |
C10 | C09 | H17 | 120.1° | 120.0° |
O32 | C29 | C30 | 119.6° | 120.0° |
O32 | C29 | N28 | 120.4° | 120.0° |
C29 | C30 | C31 | 111.4° | 120.0° |
C30 | C29 | N28 | 120.0° | 120.0° |
C29 | C30 | H24 | 124.3° | 120.0° |
C31 | C30 | H24 | 124.3° | 120.0° |
C30 | C31 | H26 | 120.0° | 120.0° |
C30 | C31 | H27 | 120.0° | 120.0° |
C29 | N28 | C27 | 121.1° | 120.0° |
C29 | N28 | H23 | 119.5° | 120.0° |
C11 | C12 | C13 | 120.5° | 120.0° |
C12 | C11 | H2 | 120.3° | 120.1° |
C11 | C12 | H3 | 119.8° | 120.0° |
N28 | C27 | C22 | 120.9° | 120.1° |
C27 | N28 | H23 | 119.5° | 120.0° |
C10 | C13 | C12 | 119.4° | 120.0° |
C10 | C13 | N14 | 121.3° | 120.0° |
C13 | C10 | H1 | 119.9° | 120.0° |
C27 | C22 | C23 | 119.7° | 119.9° |
C27 | C22 | O21 | 119.5° | 120.1° |
C24 | C23 | C22 | 120.4° | 120.0° |
C24 | C23 | H19 | 119.8° | 120.0° |
C23 | C24 | H20 | 120.2° | 119.9° |
C12 | C13 | N14 | 119.3° | 120.0° |
C13 | C12 | H3 | 119.7° | 120.0° |
C13 | N14 | C15 | 126.4° | 120.0° |
C13 | N14 | H18 | 116.8° | 120.0° |
C23 | C22 | O21 | 120.7° | 120.0° |
C22 | C23 | H19 | 119.8° | 120.0° |
C22 | O21 | C20 | 115.1° | 118.0° |
N14 | C15 | N33 | 121.8° | 119.1° |
N14 | C15 | N16 | 117.5° | 119.2° |
C15 | N14 | H18 | 116.8° | 120.0° |
C15 | N33 | C20 | 120.7° | 120.6° |
N33 | C15 | N16 | 120.7° | 121.7° |
N33 | C20 | O21 | 122.1° | 120.4° |
N33 | C20 | C18 | 119.4° | 119.1° |
C15 | N16 | C17 | 122.3° | 120.9° |
O21 | C20 | C18 | 118.4° | 120.5° |
C20 | C18 | C17 | 118.6° | 118.5° |
C20 | C18 | CL19 | 121.1° | 120.7° |
N16 | C17 | C18 | 118.2° | 119.3° |
N16 | C17 | H4 | 120.9° | 120.4° |
C17 | C18 | CL19 | 120.2° | 120.8° |
C18 | C17 | H4 | 120.9° | 120.4° |
H5 | C01 | H6 | 109.4° | 109.5° |
H5 | C01 | H7 | 109.4° | 109.5° |
H6 | C01 | H7 | 109.5° | 109.4° |
H9 | C03 | H10 | 109.5° | 109.5° |
H11 | C04 | H12 | 109.5° | 109.5° |
H13 | C05 | H14 | 109.4° | 109.5° |
H15 | C06 | H16 | 109.5° | 109.6° |
H26 | C31 | H27 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | N02 | C05 | C03 | 121.7° | 123.9° |
C01 | N02 | C05 | C06 | 177.1° | 64.6° |
C01 | N02 | C03 | C04 | 175.9° | 64.6° |
N02 | C01 | H5 | H6 | 120.0° | 120.0° |
N02 | C01 | H5 | H7 | 120.0° | 120.0° |
N02 | C01 | H6 | H7 | 120.0° | 120.0° |
C01 | N02 | C03 | H9 | 63.8° | 55.4° |
C01 | N02 | C03 | H10 | 55.7° | 175.5° |
C01 | N02 | C05 | H13 | 56.6° | 175.5° |
C01 | N02 | C05 | H14 | 62.5° | 55.4° |
N02 | C05 | C06 | H13 | 120.5° | 120.0° |
N02 | C05 | C06 | H14 | 120.4° | 120.0° |
N02 | C05 | C06 | N07 | 10.6° | 58.3° |
C05 | N02 | C03 | C04 | 62.8° | 59.3° |
C05 | N02 | C01 | H5 | 180.0° | 63.8° |
C05 | N02 | C01 | H6 | 60.0° | 56.2° |
C05 | N02 | C01 | H7 | 60.0° | 176.2° |
C05 | N02 | C03 | H9 | 57.5° | 179.3° |
C05 | N02 | C03 | H10 | 177.0° | 60.6° |
N02 | C05 | H13 | H14 | 118.7° | 120.1° |
N02 | C05 | C06 | H15 | 110.2° | 178.3° |
N02 | C05 | C06 | H16 | 131.5° | 61.6° |
C06 | C05 | N02 | C03 | 61.2° | 59.3° |
C05 | C06 | N07 | H15 | 120.8° | 120.0° |
C05 | C06 | N07 | H16 | 120.9° | 119.9° |
C05 | C06 | N07 | C04 | 33.3° | 59.3° |
C05 | C06 | N07 | C08 | 179.2° | 176.8° |
C06 | C05 | H13 | H14 | 118.7° | 120.1° |
C05 | C06 | H15 | H16 | 117.3° | 120.0° |
N02 | C03 | C04 | H9 | 120.3° | 119.9° |
N02 | C03 | C04 | H10 | 120.3° | 119.9° |
N02 | C03 | C04 | N07 | 15.1° | 58.4° |
C03 | N02 | C01 | H5 | 57.8° | 60.0° |
C03 | N02 | C01 | H6 | 62.2° | 180.0° |
C03 | N02 | C01 | H7 | 177.8° | 60.0° |
N02 | C03 | H9 | H10 | 119.2° | 120.0° |
N02 | C03 | C04 | H11 | 136.0° | 61.6° |
N02 | C03 | C04 | H12 | 105.8° | 178.4° |
C03 | N02 | C05 | H13 | 178.4° | 60.6° |
C03 | N02 | C05 | H14 | 59.3° | 179.3° |
C06 | N07 | C04 | C03 | 31.5° | 59.3° |
C06 | N07 | C04 | C08 | 147.5° | 123.9° |
C06 | N07 | C08 | C09 | 29.5° | 56.2° |
C06 | N07 | C08 | C11 | 150.2° | 124.4° |
C06 | N07 | C04 | H11 | 89.4° | 60.7° |
C06 | N07 | C04 | H12 | 152.5° | 179.3° |
N07 | C06 | C05 | H13 | 131.1° | 61.6° |
N07 | C06 | C05 | H14 | 109.8° | 178.3° |
N07 | C06 | H15 | H16 | 117.4° | 120.1° |
C03 | C04 | N07 | H11 | 120.9° | 120.0° |
C03 | C04 | N07 | H12 | 120.9° | 119.9° |
C03 | C04 | N07 | C08 | 179.0° | 176.8° |
C04 | C03 | H9 | H10 | 119.2° | 120.1° |
C03 | C04 | H11 | H12 | 117.1° | 120.0° |
C04 | N07 | C08 | C09 | 175.0° | 180.0° |
C04 | N07 | C08 | C11 | 4.7° | 0.5° |
N07 | C04 | C03 | H9 | 105.2° | 178.3° |
N07 | C04 | C03 | H10 | 135.4° | 61.5° |
N07 | C04 | H11 | H12 | 117.1° | 120.1° |
C04 | N07 | C06 | H15 | 154.1° | 179.3° |
C04 | N07 | C06 | H16 | 87.6° | 60.6° |
N07 | C08 | C09 | C11 | 179.7° | 179.5° |
N07 | C08 | C09 | C10 | 180.0° | 180.0° |
N07 | C08 | C11 | C12 | 180.0° | 179.8° |
N07 | C08 | C11 | H2 | 0.0° | 0.2° |
C08 | N07 | C04 | H11 | 58.1° | 63.2° |
C08 | N07 | C04 | H12 | 60.1° | 56.8° |
C08 | N07 | C06 | H15 | 58.3° | 56.8° |
C08 | N07 | C06 | H16 | 60.0° | 63.3° |
N07 | C08 | C09 | H17 | 0.0° | 0.0° |
C25 | C26 | C27 | H22 | 180.0° | 179.8° |
C26 | C25 | C24 | H21 | 180.0° | 180.0° |
C25 | C26 | C27 | N28 | 179.7° | 180.0° |
C25 | C26 | C27 | C22 | 1.0° | 0.5° |
C26 | C25 | C24 | C23 | 0.1° | 0.0° |
C26 | C25 | C24 | H20 | 179.9° | 180.0° |
C27 | C26 | C25 | C24 | 0.2° | 0.2° |
C26 | C27 | N28 | C29 | 52.6° | 33.8° |
C26 | C27 | N28 | C22 | 178.7° | 179.5° |
C26 | C27 | C22 | C23 | 1.6° | 0.5° |
C26 | C27 | C22 | O21 | 179.1° | 179.8° |
C27 | C26 | C25 | H21 | 179.7° | 179.8° |
C26 | C27 | N28 | H23 | 127.4° | 146.3° |
C08 | C09 | C10 | H17 | 180.0° | 180.0° |
C09 | C08 | C11 | C12 | 0.3° | 0.8° |
C08 | C09 | C10 | C13 | 0.2° | 0.1° |
C08 | C09 | C10 | H1 | 179.8° | 179.8° |
C09 | C08 | C11 | H2 | 179.7° | 179.7° |
C11 | C08 | C09 | C10 | 0.3° | 0.5° |
C08 | C11 | C12 | H2 | 180.0° | 179.5° |
C08 | C11 | C12 | C13 | 0.1° | 0.5° |
C08 | C11 | C12 | H3 | 179.9° | 180.0° |
C11 | C08 | C09 | H17 | 179.7° | 179.5° |
C25 | C24 | C23 | H20 | 180.0° | 180.0° |
C25 | C24 | C23 | C22 | 0.8° | 0.1° |
C25 | C24 | C23 | H19 | 179.2° | 180.0° |
C24 | C25 | C26 | H22 | 179.8° | 180.0° |
C09 | C10 | C13 | H1 | 180.0° | 179.8° |
C09 | C10 | C13 | C12 | 0.6° | 0.2° |
C09 | C10 | C13 | N14 | 179.6° | 179.8° |
O32 | C29 | C30 | N28 | 180.0° | 180.0° |
O32 | C29 | C30 | C31 | 139.7° | 0.0° |
O32 | C29 | N28 | C27 | 0.4° | 5.8° |
O32 | C29 | N28 | H23 | 179.6° | 174.1° |
O32 | C29 | C30 | H24 | 40.3° | 180.0° |
C29 | C30 | C31 | H24 | 180.0° | 180.0° |
C30 | C29 | N28 | C27 | 179.6° | 174.2° |
C30 | C29 | N28 | H23 | 0.4° | 5.9° |
C29 | C30 | C31 | H26 | 180.0° | 0.0° |
C29 | C30 | C31 | H27 | 0.0° | 180.0° |
C31 | C30 | C29 | N28 | 40.3° | 180.0° |
C30 | C31 | H26 | H27 | 180.0° | 180.0° |
C29 | N28 | C27 | H23 | 180.0° | 179.9° |
C29 | N28 | C27 | C22 | 128.7° | 146.7° |
N28 | C29 | C30 | H24 | 139.7° | 0.0° |
C11 | C12 | C13 | C10 | 0.6° | 0.1° |
C11 | C12 | C13 | H3 | 180.0° | 179.5° |
C11 | C12 | C13 | N14 | 179.5° | 180.0° |
N28 | C27 | C22 | C23 | 179.7° | 180.0° |
N28 | C27 | C22 | O21 | 2.2° | 0.3° |
N28 | C27 | C26 | H22 | 0.3° | 0.2° |
C10 | C13 | C12 | N14 | 179.0° | 179.9° |
C10 | C13 | N14 | C15 | 20.3° | 144.5° |
C10 | C13 | C12 | H3 | 179.4° | 179.5° |
C13 | C10 | C09 | H17 | 179.8° | 180.0° |
C10 | C13 | N14 | H18 | 159.7° | 35.4° |
C27 | C22 | C23 | C24 | 1.5° | 0.3° |
C27 | C22 | C23 | O21 | 177.4° | 179.7° |
C27 | C22 | O21 | C20 | 105.3° | 80.0° |
C27 | C22 | C23 | H19 | 178.5° | 179.8° |
C22 | C27 | C26 | H22 | 179.0° | 179.7° |
C22 | C27 | N28 | H23 | 51.3° | 33.2° |
C24 | C23 | C22 | H19 | 180.0° | 179.9° |
C24 | C23 | C22 | O21 | 178.9° | 180.0° |
C23 | C24 | C25 | H21 | 179.9° | 180.0° |
C12 | C13 | N14 | C15 | 160.8° | 35.4° |
C12 | C13 | C10 | H1 | 179.4° | 180.0° |
C13 | C12 | C11 | H2 | 179.9° | 180.0° |
C12 | C13 | N14 | H18 | 19.2° | 144.6° |
C13 | N14 | C15 | H18 | 180.0° | 180.0° |
C13 | N14 | C15 | N33 | 3.4° | 176.3° |
C13 | N14 | C15 | N16 | 176.6° | 4.0° |
N14 | C13 | C10 | H1 | 0.5° | 0.1° |
N14 | C13 | C12 | H3 | 0.5° | 0.5° |
C23 | C22 | O21 | C20 | 77.3° | 99.7° |
C22 | C23 | C24 | H20 | 179.2° | 180.0° |
C22 | O21 | C20 | N33 | 21.5° | 4.4° |
C22 | O21 | C20 | C18 | 159.1° | 174.9° |
O21 | C22 | C23 | H19 | 1.1° | 0.1° |
N14 | C15 | N33 | N16 | 179.9° | 179.7° |
N14 | C15 | N33 | C20 | 179.9° | 179.7° |
N14 | C15 | N16 | C17 | 179.9° | 179.9° |
C15 | N33 | C20 | O21 | 179.6° | 179.8° |
C15 | N33 | C20 | C18 | 0.2° | 0.4° |
N33 | C15 | N16 | C17 | 0.2° | 0.2° |
N33 | C15 | N14 | H18 | 176.6° | 3.7° |
C20 | N33 | C15 | N16 | 0.2° | 0.0° |
N33 | C20 | O21 | C18 | 179.4° | 179.3° |
N33 | C20 | C18 | C17 | 0.3° | 0.7° |
N33 | C20 | C18 | CL19 | 179.9° | 179.7° |
C15 | N16 | C17 | C18 | 0.2° | 0.1° |
C15 | N16 | C17 | H4 | 179.7° | 180.0° |
N16 | C15 | N14 | H18 | 3.4° | 176.0° |
O21 | C20 | C18 | C17 | 179.7° | 180.0° |
O21 | C20 | C18 | CL19 | 0.5° | 0.4° |
C20 | C18 | C17 | N16 | 0.3° | 0.5° |
C20 | C18 | C17 | CL19 | 179.8° | 179.6° |
C20 | C18 | C17 | H4 | 179.7° | 179.6° |
N16 | C17 | C18 | H4 | 180.0° | 179.9° |
N16 | C17 | C18 | CL19 | 179.9° | 179.9° |
CL19 | C18 | C17 | H4 | 0.1° | 0.0° |
H1 | C10 | C09 | H17 | 0.2° | 0.2° |
H2 | C11 | C12 | H3 | 0.1° | 0.5° |
H5 | C01 | H6 | H7 | 119.9° | 120.0° |
H9 | C03 | C04 | H11 | 15.8° | 58.3° |
H9 | C03 | C04 | H12 | 133.9° | 61.7° |
H10 | C03 | C04 | H11 | 103.7° | 178.5° |
H10 | C03 | C04 | H12 | 14.4° | 58.4° |
H13 | C05 | C06 | H15 | 10.2° | 58.4° |
H13 | C05 | C06 | H16 | 108.0° | 178.5° |
H14 | C05 | C06 | H15 | 129.3° | 61.7° |
H14 | C05 | C06 | H16 | 11.1° | 58.4° |
H19 | C23 | C24 | H20 | 0.8° | 0.1° |
H20 | C24 | C25 | H21 | 0.1° | 0.1° |
H21 | C25 | C26 | H22 | 0.3° | 0.0° |
H24 | C30 | C31 | H26 | 0.0° | 180.0° |
H24 | C30 | C31 | H27 | 180.0° | 0.0° |