7J2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | C26 | sing | 1.53Å | 1.55Å | |
N27 | C26 | sing | 1.47Å | 1.47Å | |
N27 | C20 | sing | 1.38Å | 1.36Å | |
C26 | C25 | sing | 1.51Å | 1.54Å | |
C20 | N19 | doub | 1.33Å | 1.35Å | Aromatic |
C20 | N21 | sing | 1.32Å | 1.35Å | Aromatic |
N19 | C24 | sing | 1.32Å | 1.36Å | Aromatic |
N21 | C22 | doub | 1.33Å | 1.35Å | Aromatic |
C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.54Å | 1.55Å | |
C10 | N14 | sing | 1.47Å | 1.46Å | |
C10 | C16 | sing | 1.53Å | 1.58Å | |
C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
C22 | N14 | sing | 1.39Å | 1.44Å | |
C18 | C16 | sing | 1.53Å | 1.55Å | |
C25 | N29 | doub | 1.32Å | 1.35Å | Aromatic |
C25 | N32 | sing | 1.32Å | 1.37Å | Aromatic |
C11 | O12 | sing | 1.46Å | 1.43Å | |
N14 | C13 | sing | 1.34Å | 1.36Å | |
N29 | C30 | sing | 1.32Å | 1.35Å | Aromatic |
C16 | C17 | sing | 1.53Å | 1.56Å | |
N32 | C31 | doub | 1.32Å | 1.36Å | Aromatic |
C13 | O12 | sing | 1.34Å | 1.33Å | |
C13 | O15 | doub | 1.21Å | 1.22Å | |
C30 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
C31 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
C9 | C1 | sing | 1.48Å | 1.50Å | |
C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.52Å | |
C4 | F7 | sing | 1.35Å | 1.33Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C16 | H5 | sing | 1.09Å | 1.10Å | |
C17 | 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 | |
C18 | H11 | sing | 1.09Å | 1.10Å | |
C23 | H12 | sing | 1.08Å | 1.08Å | |
C24 | H13 | sing | 1.08Å | 1.08Å | |
C26 | H14 | sing | 1.09Å | 1.10Å | |
C28 | H15 | sing | 1.09Å | 1.10Å | |
C28 | H16 | sing | 1.09Å | 1.10Å | |
C28 | H17 | sing | 1.09Å | 1.10Å | |
C30 | H18 | sing | 1.08Å | 1.08Å | |
C6 | H19 | sing | 1.08Å | 1.08Å | |
C8 | H20 | sing | 1.09Å | 1.10Å | |
C8 | H21 | sing | 1.09Å | 1.10Å | |
C8 | H22 | sing | 1.09Å | 1.10Å | |
C10 | H23 | sing | 1.09Å | 1.10Å | |
N27 | H24 | sing | 0.97Å | 1.00Å | |
C31 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C26 | N27 | 112.7° | 109.5° |
C28 | C26 | C25 | 114.1° | 109.5° |
C28 | C26 | H14 | 106.0° | 109.5° |
C26 | C28 | H15 | 109.5° | 109.5° |
C26 | C28 | H16 | 109.5° | 109.5° |
C26 | C28 | H17 | 109.4° | 109.5° |
C26 | N27 | C20 | 122.6° | 120.0° |
N27 | C26 | C25 | 110.4° | 109.5° |
N27 | C26 | H14 | 107.0° | 109.4° |
C26 | N27 | H24 | 106.1° | 119.9° |
N27 | C20 | N19 | 122.1° | 119.2° |
N27 | C20 | N21 | 119.4° | 119.2° |
C20 | N27 | H24 | 106.1° | 120.0° |
C26 | C25 | N29 | 118.3° | 119.0° |
C26 | C25 | N32 | 121.5° | 118.9° |
C25 | C26 | H14 | 106.1° | 109.5° |
N19 | C20 | N21 | 118.4° | 121.6° |
C20 | N19 | C24 | 122.0° | 120.9° |
C20 | N21 | C22 | 123.9° | 120.6° |
N19 | C24 | C23 | 119.7° | 119.3° |
N19 | C24 | H13 | 120.2° | 120.4° |
N21 | C22 | C23 | 117.6° | 119.0° |
N21 | C22 | N14 | 117.7° | 120.4° |
C24 | C23 | C22 | 118.4° | 118.5° |
C24 | C23 | H12 | 120.8° | 120.7° |
C23 | C24 | H13 | 120.2° | 120.4° |
C11 | C10 | N14 | 97.0° | 103.8° |
C11 | C10 | C16 | 118.6° | 110.5° |
C10 | C11 | O12 | 102.3° | 104.0° |
C10 | C11 | H3 | 111.2° | 110.6° |
C10 | C11 | H4 | 111.2° | 110.7° |
C11 | C10 | H23 | 109.4° | 110.5° |
N14 | C10 | C16 | 111.7° | 110.6° |
C10 | N14 | C22 | 121.6° | 125.5° |
C10 | N14 | C13 | 111.9° | 108.9° |
N14 | C10 | H23 | 110.7° | 110.6° |
C10 | C16 | C18 | 113.1° | 109.5° |
C10 | C16 | C17 | 119.7° | 109.5° |
C10 | C16 | H5 | 103.3° | 109.5° |
C16 | C10 | H23 | 109.0° | 110.6° |
C23 | C22 | N14 | 124.5° | 120.5° |
C22 | C23 | H12 | 120.8° | 120.7° |
C22 | N14 | C13 | 126.3° | 125.6° |
C18 | C16 | C17 | 111.3° | 109.5° |
C18 | C16 | H5 | 103.6° | 109.4° |
C16 | C18 | H9 | 109.5° | 109.5° |
C16 | C18 | H10 | 109.5° | 109.4° |
C16 | C18 | H11 | 109.5° | 109.4° |
N29 | C25 | N32 | 119.7° | 122.1° |
C25 | N29 | C30 | 120.2° | 120.9° |
C25 | N32 | C31 | 121.8° | 120.9° |
C11 | O12 | C13 | 107.8° | 109.5° |
O12 | C11 | H3 | 111.2° | 110.5° |
O12 | C11 | H4 | 111.2° | 110.5° |
N14 | C13 | O12 | 108.3° | 113.9° |
N14 | C13 | O15 | 130.1° | 123.1° |
N29 | C30 | C9 | 121.5° | 118.9° |
N29 | C30 | H18 | 119.3° | 120.5° |
C17 | C16 | H5 | 103.5° | 109.5° |
C16 | C17 | H6 | 109.5° | 109.5° |
C16 | C17 | H7 | 109.5° | 109.5° |
C16 | C17 | H8 | 109.4° | 109.5° |
N32 | C31 | C9 | 119.6° | 119.0° |
N32 | C31 | H25 | 120.2° | 120.5° |
O12 | C13 | O15 | 121.4° | 123.1° |
C30 | C9 | C31 | 117.0° | 118.2° |
C30 | C9 | C1 | 120.5° | 120.9° |
C9 | C30 | H18 | 119.2° | 120.5° |
C31 | C9 | C1 | 122.4° | 120.9° |
C9 | C31 | H25 | 120.2° | 120.5° |
C9 | C1 | C2 | 119.1° | 120.1° |
C9 | C1 | C6 | 121.7° | 120.1° |
C2 | C1 | C6 | 119.0° | 119.8° |
C1 | C2 | C3 | 121.4° | 119.9° |
C1 | C2 | H1 | 119.3° | 120.1° |
C1 | C6 | C5 | 120.3° | 119.9° |
C1 | C6 | H19 | 119.9° | 120.0° |
C2 | C3 | C4 | 118.5° | 120.1° |
C3 | C2 | H1 | 119.3° | 120.0° |
C2 | C3 | H2 | 120.7° | 120.0° |
C6 | C5 | C4 | 119.6° | 120.1° |
C6 | C5 | C8 | 119.0° | 120.0° |
C5 | C6 | H19 | 119.8° | 120.1° |
C3 | C4 | C5 | 121.0° | 120.2° |
C3 | C4 | F7 | 117.4° | 119.9° |
C4 | C3 | H2 | 120.8° | 119.9° |
C4 | C5 | C8 | 121.3° | 120.0° |
C5 | C4 | F7 | 121.5° | 119.9° |
C5 | C8 | H20 | 109.5° | 109.5° |
C5 | C8 | H21 | 109.5° | 109.4° |
C5 | C8 | H22 | 109.4° | 109.5° |
H3 | C11 | H4 | 109.5° | 110.4° |
H6 | C17 | H7 | 109.4° | 109.4° |
H6 | C17 | H8 | 109.5° | 109.5° |
H7 | C17 | H8 | 109.5° | 109.4° |
H9 | C18 | H10 | 109.5° | 109.5° |
H9 | C18 | H11 | 109.5° | 109.5° |
H10 | C18 | H11 | 109.5° | 109.5° |
H15 | C28 | H16 | 109.5° | 109.5° |
H15 | C28 | H17 | 109.5° | 109.5° |
H16 | C28 | H17 | 109.5° | 109.4° |
H20 | C8 | H21 | 109.4° | 109.5° |
H20 | C8 | H22 | 109.5° | 109.5° |
H21 | C8 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C26 | N27 | C25 | 128.9° | 120.0° |
C28 | C26 | N27 | H14 | 116.1° | 120.0° |
C28 | C26 | N27 | C20 | 175.4° | 85.0° |
C28 | C26 | C25 | H14 | 116.3° | 120.0° |
C28 | C26 | C25 | N29 | 72.4° | 105.0° |
C28 | C26 | C25 | N32 | 115.4° | 74.7° |
C26 | C28 | H15 | H16 | 120.0° | 120.0° |
C26 | C28 | H15 | H17 | 120.0° | 120.0° |
C26 | C28 | H16 | H17 | 120.0° | 120.0° |
C28 | C26 | N27 | H24 | 62.8° | 95.0° |
C26 | N27 | C20 | H24 | 121.8° | 180.0° |
N27 | C26 | C25 | H14 | 115.6° | 119.9° |
C26 | N27 | C20 | N19 | 155.1° | 0.1° |
C26 | N27 | C20 | N21 | 23.3° | 179.8° |
N27 | C26 | C25 | N29 | 159.5° | 134.9° |
N27 | C26 | C25 | N32 | 12.7° | 45.3° |
N27 | C26 | C28 | H15 | 180.0° | 60.0° |
N27 | C26 | C28 | H16 | 60.0° | 180.0° |
N27 | C26 | C28 | H17 | 60.0° | 60.0° |
C20 | N27 | C26 | C25 | 55.7° | 155.0° |
N27 | C20 | N19 | N21 | 178.4° | 179.7° |
N27 | C20 | N19 | C24 | 179.4° | 179.7° |
N27 | C20 | N21 | C22 | 179.5° | 179.7° |
C20 | N27 | C26 | H14 | 59.3° | 35.0° |
C26 | C25 | N29 | N32 | 172.4° | 179.8° |
C26 | C25 | N29 | C30 | 176.0° | 179.7° |
C26 | C25 | N32 | C31 | 174.3° | 179.7° |
C25 | C26 | C28 | H15 | 53.1° | 60.0° |
C25 | C26 | C28 | H16 | 173.1° | 60.0° |
C25 | C26 | C28 | H17 | 66.9° | 179.9° |
C25 | C26 | N27 | H24 | 66.1° | 25.0° |
N19 | C20 | N21 | C22 | 1.1° | 0.0° |
C20 | N19 | C24 | C23 | 1.8° | 0.0° |
C20 | N19 | C24 | H13 | 178.2° | 180.0° |
N19 | C20 | N27 | H24 | 33.3° | 180.0° |
N21 | C20 | N19 | C24 | 2.2° | 0.0° |
C20 | N21 | C22 | C23 | 0.4° | 0.0° |
C20 | N21 | C22 | N14 | 176.3° | 180.0° |
N21 | C20 | N27 | H24 | 145.1° | 0.3° |
N19 | C24 | C23 | H13 | 180.0° | 180.0° |
N19 | C24 | C23 | C22 | 0.2° | 0.0° |
N19 | C24 | C23 | H12 | 179.8° | 180.0° |
N21 | C22 | C23 | C24 | 0.9° | 0.0° |
N21 | C22 | N14 | C10 | 16.5° | 170.2° |
N21 | C22 | C23 | N14 | 175.6° | 180.0° |
N21 | C22 | N14 | C13 | 167.1° | 9.8° |
N21 | C22 | C23 | H12 | 179.1° | 180.0° |
C24 | C23 | C22 | H12 | 180.0° | 180.0° |
C24 | C23 | C22 | N14 | 176.4° | 180.0° |
C11 | C10 | N14 | C16 | 124.6° | 118.5° |
C11 | C10 | N14 | H23 | 113.8° | 118.6° |
C11 | C10 | C16 | H23 | 125.9° | 122.7° |
C11 | C10 | N14 | C22 | 156.0° | 180.0° |
C11 | C10 | C16 | C18 | 73.8° | 61.8° |
C10 | C11 | O12 | H3 | 118.8° | 118.6° |
C10 | C11 | O12 | H4 | 118.8° | 118.8° |
C11 | C10 | N14 | C13 | 20.8° | 0.0° |
C11 | C10 | C16 | C17 | 60.5° | 58.2° |
C10 | C11 | O12 | C13 | 34.9° | 0.1° |
C10 | C11 | H3 | H4 | 123.3° | 122.8° |
C11 | C10 | C16 | H5 | 174.8° | 178.3° |
N14 | C10 | C16 | H23 | 122.6° | 122.9° |
C10 | N14 | C22 | C23 | 159.0° | 9.8° |
C10 | N14 | C22 | C13 | 176.3° | 180.0° |
N14 | C10 | C16 | C18 | 174.7° | 176.1° |
N14 | C10 | C11 | O12 | 31.8° | 0.0° |
N14 | C10 | C16 | C17 | 51.0° | 56.1° |
C10 | N14 | C13 | O12 | 0.9° | 0.0° |
C10 | N14 | C13 | O15 | 174.1° | 180.0° |
N14 | C10 | C11 | H3 | 87.0° | 118.6° |
N14 | C10 | C11 | H4 | 150.7° | 118.7° |
N14 | C10 | C16 | H5 | 63.3° | 63.9° |
C16 | C10 | N14 | C22 | 79.5° | 61.4° |
C10 | C16 | C18 | C17 | 138.2° | 120.0° |
C10 | C16 | C18 | H5 | 111.2° | 120.0° |
C16 | C10 | C11 | O12 | 87.6° | 118.6° |
C16 | C10 | N14 | C13 | 103.7° | 118.5° |
C10 | C16 | C17 | H5 | 114.2° | 120.0° |
C16 | C10 | C11 | H3 | 153.6° | 122.8° |
C16 | C10 | C11 | H4 | 31.3° | 0.1° |
C10 | C16 | C17 | H6 | 180.0° | 180.0° |
C10 | C16 | C17 | H7 | 60.0° | 60.0° |
C10 | C16 | C17 | H8 | 60.0° | 60.0° |
C10 | C16 | C18 | H9 | 180.0° | 54.4° |
C10 | C16 | C18 | H10 | 60.0° | 174.5° |
C10 | C16 | C18 | H11 | 60.0° | 65.6° |
C23 | C22 | N14 | C13 | 17.3° | 170.2° |
C22 | C23 | C24 | H13 | 179.8° | 180.0° |
C22 | N14 | C13 | O12 | 175.8° | 180.0° |
C22 | N14 | C13 | O15 | 9.3° | 0.1° |
N14 | C22 | C23 | H12 | 3.6° | 0.0° |
C22 | N14 | C10 | H23 | 42.2° | 61.4° |
C18 | C16 | C17 | H5 | 110.7° | 119.9° |
C18 | C16 | C17 | H6 | 44.9° | 60.0° |
C18 | C16 | C17 | H7 | 164.9° | 180.0° |
C18 | C16 | C17 | H8 | 75.1° | 60.1° |
C16 | C18 | H9 | H10 | 120.0° | 120.0° |
C16 | C18 | H9 | H11 | 120.0° | 119.9° |
C16 | C18 | H10 | H11 | 120.0° | 119.9° |
C18 | C16 | C10 | H23 | 52.1° | 61.0° |
N29 | C25 | N32 | C31 | 2.1° | 0.1° |
C25 | N29 | C30 | C9 | 1.5° | 0.0° |
N29 | C25 | C26 | H14 | 43.9° | 15.0° |
C25 | N29 | C30 | H18 | 178.5° | 180.0° |
N32 | C25 | N29 | C30 | 3.7° | 0.1° |
C25 | N32 | C31 | C9 | 1.6° | 0.0° |
N32 | C25 | C26 | H14 | 128.3° | 165.2° |
C25 | N32 | C31 | H25 | 178.4° | 180.0° |
C11 | O12 | C13 | N14 | 22.3° | 0.1° |
C11 | O12 | C13 | O15 | 162.2° | 180.0° |
O12 | C11 | H3 | H4 | 123.3° | 122.6° |
O12 | C11 | C10 | H23 | 146.7° | 118.6° |
N14 | C13 | O12 | O15 | 175.5° | 179.9° |
C13 | N14 | C10 | H23 | 134.7° | 118.6° |
N29 | C30 | C9 | H18 | 180.0° | 180.0° |
N29 | C30 | C9 | C31 | 2.2° | 0.0° |
N29 | C30 | C9 | C1 | 178.0° | 180.0° |
C16 | C17 | H6 | H7 | 120.0° | 120.0° |
C16 | C17 | H6 | H8 | 120.0° | 120.1° |
C16 | C17 | H7 | H8 | 120.0° | 120.0° |
C17 | C16 | C18 | H9 | 41.8° | 174.5° |
C17 | C16 | C18 | H10 | 78.2° | 65.5° |
C17 | C16 | C18 | H11 | 161.8° | 54.5° |
C17 | C16 | C10 | H23 | 173.6° | 179.0° |
N32 | C31 | C9 | C30 | 3.7° | 0.0° |
N32 | C31 | C9 | H25 | 180.0° | 180.0° |
N32 | C31 | C9 | C1 | 179.4° | 180.0° |
C13 | O12 | C11 | H3 | 84.0° | 118.7° |
C13 | O12 | C11 | H4 | 153.7° | 118.8° |
C30 | C9 | C31 | C1 | 175.7° | 179.9° |
C30 | C9 | C1 | C2 | 42.4° | 0.1° |
C30 | C9 | C1 | C6 | 141.5° | 179.7° |
C30 | C9 | C31 | H25 | 176.3° | 180.0° |
C31 | C9 | C1 | C2 | 133.2° | 180.0° |
C31 | C9 | C1 | C6 | 42.9° | 0.3° |
C31 | C9 | C30 | H18 | 177.8° | 180.0° |
C9 | C1 | C2 | C6 | 176.1° | 179.7° |
C9 | C1 | C2 | C3 | 178.8° | 179.7° |
C9 | C1 | C6 | C5 | 177.3° | 179.7° |
C9 | C1 | C2 | H1 | 1.2° | 0.3° |
C1 | C9 | C30 | H18 | 2.0° | 0.1° |
C9 | C1 | C6 | H19 | 2.7° | 0.3° |
C1 | C9 | C31 | H25 | 0.6° | 0.0° |
C1 | C2 | C3 | H1 | 180.0° | 179.9° |
C2 | C1 | C6 | C5 | 1.2° | 0.1° |
C1 | C2 | C3 | C4 | 2.5° | 0.0° |
C1 | C2 | C3 | H2 | 177.5° | 179.9° |
C2 | C1 | C6 | H19 | 178.7° | 180.0° |
C6 | C1 | C2 | C3 | 2.7° | 0.0° |
C1 | C6 | C5 | H19 | 180.0° | 179.9° |
C1 | C6 | C5 | C4 | 0.3° | 0.1° |
C1 | C6 | C5 | C8 | 178.9° | 180.0° |
C6 | C1 | C2 | H1 | 177.3° | 180.0° |
C2 | C3 | C4 | H2 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.9° | 0.0° |
C2 | C3 | C4 | F7 | 179.6° | 179.9° |
C6 | C5 | C4 | C3 | 0.5° | 0.0° |
C6 | C5 | C4 | C8 | 179.2° | 180.0° |
C6 | C5 | C4 | F7 | 178.2° | 180.0° |
C6 | C5 | C8 | H20 | 89.6° | 90.0° |
C6 | C5 | C8 | H21 | 150.4° | 30.0° |
C6 | C5 | C8 | H22 | 30.4° | 150.0° |
C3 | C4 | C5 | F7 | 178.7° | 179.9° |
C3 | C4 | C5 | C8 | 178.7° | 180.0° |
C4 | C3 | C2 | H1 | 177.5° | 179.9° |
C5 | C4 | C3 | H2 | 179.1° | 179.9° |
C4 | C5 | C6 | H19 | 179.7° | 180.0° |
C4 | C5 | C8 | H20 | 89.6° | 90.0° |
C4 | C5 | C8 | H21 | 30.4° | 150.0° |
C4 | C5 | C8 | H22 | 150.4° | 30.1° |
C8 | C5 | C4 | F7 | 2.6° | 0.1° |
C8 | C5 | C6 | H19 | 1.1° | 0.0° |
C5 | C8 | H20 | H21 | 120.0° | 120.0° |
C5 | C8 | H20 | H22 | 120.0° | 120.0° |
C5 | C8 | H21 | H22 | 120.0° | 120.0° |
F7 | C4 | C3 | H2 | 0.4° | 0.0° |
H1 | C2 | C3 | H2 | 2.5° | 0.0° |
H3 | C11 | C10 | H23 | 27.8° | 0.0° |
H4 | C11 | C10 | H23 | 94.5° | 122.7° |
H5 | C16 | C17 | H6 | 65.7° | 59.9° |
H5 | C16 | C17 | H7 | 54.3° | 60.0° |
H5 | C16 | C17 | H8 | 174.2° | 180.0° |
H5 | C16 | C18 | H9 | 68.8° | 65.6° |
H5 | C16 | C18 | H10 | 171.2° | 54.5° |
H5 | C16 | C18 | H11 | 51.2° | 174.5° |
H5 | C16 | C10 | H23 | 59.2° | 59.0° |
H6 | C17 | H7 | H8 | 120.0° | 120.0° |
H9 | C18 | H10 | H11 | 120.0° | 120.1° |
H12 | C23 | C24 | H13 | 0.2° | 0.0° |
H14 | C26 | C28 | H15 | 63.3° | 180.0° |
H14 | C26 | C28 | H16 | 56.7° | 60.0° |
H14 | C26 | C28 | H17 | 176.7° | 59.9° |
H14 | C26 | N27 | H24 | 178.9° | 145.0° |
H15 | C28 | H16 | H17 | 120.0° | 120.0° |
H20 | C8 | H21 | H22 | 120.0° | 120.0° |