9M1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C31 | C28 | sing | 1.53Å | 1.47Å | |
C28 | O22 | sing | 1.45Å | 1.54Å | |
O22 | C11 | sing | 1.34Å | 1.35Å | |
C12 | N3 | sing | 1.47Å | 1.48Å | |
C12 | C7 | sing | 1.53Å | 1.54Å | |
C25 | C7 | sing | 1.53Å | 1.53Å | |
N3 | C6 | sing | 1.46Å | 1.42Å | |
N3 | C8 | sing | 1.35Å | 1.44Å | |
C11 | C2 | sing | 1.51Å | 1.50Å | |
C11 | O18 | doub | 1.21Å | 1.21Å | |
C6 | C2 | sing | 1.53Å | 1.36Å | |
O16 | C8 | doub | 1.22Å | 1.22Å | |
F21 | C15 | sing | 1.35Å | 1.35Å | |
C2 | C1 | sing | 1.51Å | 1.46Å | |
C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
C8 | C13 | sing | 1.48Å | 1.49Å | |
C7 | C4 | sing | 1.50Å | 1.58Å | |
C7 | C24 | sing | 1.53Å | 1.54Å | |
C15 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
C13 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
C1 | C4 | doub | 1.34Å | 1.51Å | Aromatic |
C1 | N5 | sing | 1.37Å | 1.42Å | Aromatic |
C4 | C9 | sing | 1.47Å | 1.51Å | Aromatic |
N5 | C10 | sing | 1.37Å | 1.40Å | Aromatic |
C17 | F23 | sing | 1.35Å | 1.35Å | |
C17 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
C9 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
C26 | C29 | doub | 1.37Å | 1.39Å | Aromatic |
C27 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C29 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | H1 | sing | 1.09Å | 1.10Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.09Å | 1.10Å | |
C26 | H7 | sing | 1.08Å | 1.08Å | |
C28 | H8 | sing | 1.09Å | 1.10Å | |
C28 | H9 | sing | 1.09Å | 1.10Å | |
C31 | H10 | sing | 1.09Å | 1.10Å | |
C31 | H11 | sing | 1.09Å | 1.10Å | |
C31 | H12 | sing | 1.09Å | 1.10Å | |
C2 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
N5 | H19 | sing | 0.97Å | 1.00Å | |
C27 | H20 | sing | 1.08Å | 1.08Å | |
C30 | H21 | sing | 1.08Å | 1.08Å | |
C29 | H22 | sing | 1.08Å | 1.08Å | |
C19 | H23 | sing | 1.08Å | 1.08Å | |
C14 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C31 | C28 | O22 | 107.9° | 109.4° |
C31 | C28 | H8 | 109.9° | 109.4° |
C31 | C28 | H9 | 109.9° | 109.5° |
C28 | C31 | H10 | 109.5° | 109.5° |
C28 | C31 | H11 | 109.5° | 109.5° |
C28 | C31 | H12 | 109.5° | 109.5° |
C28 | O22 | C11 | 117.6° | 116.9° |
O22 | C28 | H8 | 109.9° | 109.5° |
O22 | C28 | H9 | 109.9° | 109.5° |
O22 | C11 | C2 | 111.7° | 120.0° |
O22 | C11 | O18 | 123.3° | 120.0° |
N3 | C12 | C7 | 115.2° | 108.6° |
C12 | N3 | C6 | 119.1° | 119.1° |
C12 | N3 | C8 | 118.0° | 120.4° |
N3 | C12 | H14 | 108.0° | 109.6° |
N3 | C12 | H15 | 108.0° | 109.6° |
C12 | C7 | C25 | 104.5° | 109.0° |
C12 | C7 | C4 | 112.7° | 110.5° |
C12 | C7 | C24 | 111.6° | 109.2° |
C7 | C12 | H14 | 108.0° | 109.6° |
C7 | C12 | H15 | 108.0° | 109.6° |
C25 | C7 | C4 | 110.2° | 109.4° |
C25 | C7 | C24 | 107.4° | 109.3° |
C7 | C25 | H16 | 109.5° | 109.5° |
C7 | C25 | H17 | 109.5° | 109.5° |
C7 | C25 | H18 | 109.5° | 109.5° |
C6 | N3 | C8 | 122.8° | 120.5° |
N3 | C6 | C2 | 127.5° | 108.4° |
N3 | C6 | H1 | 104.8° | 109.6° |
N3 | C6 | H2 | 104.8° | 109.7° |
N3 | C8 | O16 | 119.3° | 120.0° |
N3 | C8 | C13 | 122.3° | 120.0° |
C2 | C11 | O18 | 124.9° | 120.0° |
C11 | C2 | C6 | 115.0° | 109.4° |
C11 | C2 | C1 | 116.8° | 109.4° |
C11 | C2 | H13 | 97.2° | 109.4° |
C6 | C2 | C1 | 123.2° | 109.7° |
C2 | C6 | H1 | 104.8° | 109.7° |
C2 | C6 | H2 | 104.8° | 109.7° |
C6 | C2 | H13 | 97.9° | 109.4° |
O16 | C8 | C13 | 118.5° | 120.0° |
F21 | C15 | C14 | 119.5° | 120.0° |
F21 | C15 | C17 | 119.2° | 120.0° |
C2 | C1 | C4 | 128.7° | 125.4° |
C2 | C1 | N5 | 124.1° | 125.0° |
C1 | C2 | H13 | 97.3° | 109.4° |
C15 | C14 | C13 | 118.8° | 119.9° |
C14 | C15 | C17 | 121.2° | 120.0° |
C15 | C14 | H24 | 120.6° | 120.0° |
C14 | C13 | C8 | 118.9° | 120.1° |
C14 | C13 | C19 | 119.5° | 119.8° |
C13 | C14 | H24 | 120.6° | 120.1° |
C8 | C13 | C19 | 121.5° | 120.1° |
C4 | C7 | C24 | 110.2° | 109.4° |
C7 | C4 | C1 | 126.7° | 127.3° |
C7 | C4 | C9 | 128.5° | 125.6° |
C7 | C24 | H4 | 109.5° | 109.5° |
C7 | C24 | H5 | 109.4° | 109.4° |
C7 | C24 | H6 | 109.5° | 109.4° |
C15 | C17 | F23 | 119.4° | 119.8° |
C15 | C17 | C20 | 120.9° | 120.2° |
C13 | C19 | C20 | 120.7° | 119.9° |
C13 | C19 | H23 | 119.7° | 120.0° |
C4 | C1 | N5 | 107.2° | 109.6° |
C1 | C4 | C9 | 104.8° | 107.1° |
C1 | N5 | C10 | 110.2° | 110.1° |
C1 | N5 | H19 | 124.9° | 124.9° |
C4 | C9 | C10 | 106.9° | 106.0° |
C4 | C9 | C26 | 134.1° | 134.1° |
N5 | C10 | C9 | 110.9° | 107.2° |
N5 | C10 | C27 | 128.6° | 133.6° |
C10 | N5 | H19 | 124.9° | 125.0° |
F23 | C17 | C20 | 119.7° | 119.9° |
C17 | C20 | C19 | 118.8° | 120.2° |
C17 | C20 | H3 | 120.6° | 119.9° |
C19 | C20 | H3 | 120.6° | 119.9° |
C20 | C19 | H23 | 119.6° | 120.0° |
C10 | C9 | C26 | 119.0° | 119.9° |
C9 | C10 | C27 | 120.5° | 119.3° |
C9 | C26 | C29 | 120.2° | 119.8° |
C9 | C26 | H7 | 119.9° | 120.1° |
C10 | C27 | C30 | 119.2° | 119.8° |
C10 | C27 | H20 | 120.4° | 120.1° |
C26 | C29 | C30 | 120.5° | 120.5° |
C29 | C26 | H7 | 119.9° | 120.1° |
C26 | C29 | H22 | 119.7° | 119.7° |
C27 | C30 | C29 | 120.6° | 120.7° |
C30 | C27 | H20 | 120.4° | 120.1° |
C27 | C30 | H21 | 119.7° | 119.7° |
C29 | C30 | H21 | 119.7° | 119.6° |
C30 | C29 | H22 | 119.7° | 119.8° |
H1 | C6 | H2 | 109.5° | 109.7° |
H4 | C24 | H5 | 109.5° | 109.5° |
H4 | C24 | H6 | 109.5° | 109.5° |
H5 | C24 | H6 | 109.5° | 109.5° |
H8 | C28 | H9 | 109.4° | 109.5° |
H10 | C31 | H11 | 109.5° | 109.4° |
H10 | C31 | H12 | 109.5° | 109.5° |
H11 | C31 | H12 | 109.5° | 109.4° |
H14 | C12 | H15 | 109.5° | 109.7° |
H16 | C25 | H17 | 109.4° | 109.5° |
H16 | C25 | H18 | 109.5° | 109.5° |
H17 | C25 | H18 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C31 | C28 | O22 | H8 | 119.8° | 119.9° |
C31 | C28 | O22 | H9 | 119.8° | 120.0° |
C31 | C28 | O22 | C11 | 169.6° | 180.0° |
C31 | C28 | H8 | H9 | 120.8° | 120.0° |
C28 | C31 | H10 | H11 | 120.0° | 120.0° |
C28 | C31 | H10 | H12 | 120.0° | 120.1° |
C28 | C31 | H11 | H12 | 120.0° | 120.1° |
C28 | O22 | C11 | C2 | 173.1° | 179.9° |
C28 | O22 | C11 | O18 | 7.1° | 0.0° |
O22 | C28 | H8 | H9 | 120.7° | 120.1° |
O22 | C28 | C31 | H10 | 180.0° | 179.9° |
O22 | C28 | C31 | H11 | 60.0° | 60.0° |
O22 | C28 | C31 | H12 | 60.0° | 60.0° |
O22 | C11 | C2 | O18 | 179.9° | 180.0° |
O22 | C11 | C2 | C6 | 37.0° | 37.1° |
O22 | C11 | C2 | C1 | 167.3° | 157.3° |
C11 | O22 | C28 | H8 | 49.8° | 60.1° |
C11 | O22 | C28 | H9 | 70.6° | 60.0° |
O22 | C11 | C2 | H13 | 65.3° | 82.8° |
N3 | C12 | C7 | H14 | 120.8° | 119.7° |
N3 | C12 | C7 | H15 | 120.8° | 119.7° |
N3 | C12 | C7 | C25 | 176.1° | 37.8° |
C12 | N3 | C6 | C8 | 179.9° | 179.7° |
C12 | N3 | C6 | C2 | 19.3° | 32.1° |
C12 | N3 | C8 | O16 | 0.1° | 5.6° |
C12 | N3 | C8 | C13 | 179.7° | 174.4° |
N3 | C12 | C7 | C4 | 64.2° | 82.4° |
N3 | C12 | C7 | C24 | 60.3° | 157.2° |
C12 | N3 | C6 | H1 | 141.7° | 151.9° |
C12 | N3 | C6 | H2 | 103.1° | 87.6° |
N3 | C12 | H14 | H15 | 117.4° | 120.5° |
C12 | C7 | C25 | C4 | 121.3° | 121.0° |
C12 | C7 | C25 | C24 | 118.7° | 119.3° |
C7 | C12 | N3 | C6 | 79.3° | 58.6° |
C7 | C12 | N3 | C8 | 100.8° | 121.7° |
C12 | C7 | C4 | C24 | 125.3° | 120.3° |
C12 | C7 | C4 | C1 | 14.5° | 27.9° |
C12 | C7 | C4 | C9 | 165.3° | 153.5° |
C12 | C7 | C24 | H4 | 180.0° | 169.6° |
C12 | C7 | C24 | H5 | 60.0° | 49.6° |
C12 | C7 | C24 | H6 | 60.0° | 70.4° |
C7 | C12 | H14 | H15 | 117.4° | 120.4° |
C12 | C7 | C25 | H16 | 180.0° | 61.0° |
C12 | C7 | C25 | H17 | 60.0° | 59.1° |
C12 | C7 | C25 | H18 | 60.0° | 179.0° |
C25 | C7 | C4 | C24 | 118.4° | 119.7° |
C25 | C7 | C4 | C1 | 130.7° | 92.2° |
C25 | C7 | C4 | C9 | 49.0° | 86.5° |
C25 | C7 | C24 | H4 | 66.0° | 50.4° |
C25 | C7 | C24 | H5 | 54.0° | 69.6° |
C25 | C7 | C24 | H6 | 174.0° | 170.4° |
C25 | C7 | C12 | H14 | 63.0° | 81.9° |
C25 | C7 | C12 | H15 | 55.3° | 157.5° |
C7 | C25 | H16 | H17 | 120.0° | 120.1° |
C7 | C25 | H16 | H18 | 120.0° | 120.0° |
C7 | C25 | H17 | H18 | 120.0° | 120.0° |
N3 | C6 | C2 | C11 | 170.4° | 35.3° |
N3 | C6 | C2 | H1 | 122.4° | 119.7° |
N3 | C6 | C2 | H2 | 122.4° | 119.8° |
C6 | N3 | C8 | O16 | 180.0° | 174.1° |
N3 | C6 | C2 | C1 | 35.6° | 84.8° |
C6 | N3 | C8 | C13 | 0.4° | 5.9° |
N3 | C6 | H1 | H2 | 111.9° | 120.5° |
N3 | C6 | C2 | H13 | 68.6° | 155.1° |
C6 | N3 | C12 | H14 | 41.6° | 178.3° |
C6 | N3 | C12 | H15 | 159.9° | 61.1° |
C8 | N3 | C6 | C2 | 160.8° | 147.6° |
N3 | C8 | O16 | C13 | 179.6° | 180.0° |
N3 | C8 | C13 | C14 | 134.3° | 31.0° |
N3 | C8 | C13 | C19 | 46.7° | 149.3° |
C8 | N3 | C6 | H1 | 38.4° | 27.8° |
C8 | N3 | C6 | H2 | 76.8° | 92.7° |
C8 | N3 | C12 | H14 | 138.3° | 1.9° |
C8 | N3 | C12 | H15 | 20.0° | 118.6° |
C11 | C2 | C6 | C1 | 154.0° | 120.1° |
C11 | C2 | C6 | H13 | 101.8° | 119.9° |
C11 | C2 | C1 | H13 | 101.9° | 119.9° |
C11 | C2 | C1 | C4 | 176.9° | 73.1° |
C11 | C2 | C1 | N5 | 3.3° | 106.5° |
C11 | C2 | C6 | H1 | 67.2° | 84.4° |
C11 | C2 | C6 | H2 | 48.0° | 155.0° |
O18 | C11 | C2 | C6 | 142.9° | 143.0° |
O18 | C11 | C2 | C1 | 12.9° | 22.7° |
O18 | C11 | C2 | H13 | 114.8° | 97.1° |
C6 | C2 | C1 | H13 | 104.5° | 120.1° |
C6 | C2 | C1 | C4 | 29.5° | 47.0° |
C6 | C2 | C1 | N5 | 150.3° | 133.5° |
C2 | C6 | H1 | H2 | 111.9° | 120.5° |
O16 | C8 | C13 | C14 | 46.1° | 149.0° |
O16 | C8 | C13 | C19 | 132.8° | 30.7° |
F21 | C15 | C14 | C17 | 180.0° | 179.8° |
F21 | C15 | C14 | C13 | 179.8° | 179.8° |
F21 | C15 | C17 | F23 | 0.1° | 0.0° |
F21 | C15 | C17 | C20 | 180.0° | 179.9° |
F21 | C15 | C14 | H24 | 0.2° | 0.2° |
C2 | C1 | C4 | C7 | 0.4° | 2.7° |
C2 | C1 | C4 | N5 | 179.8° | 179.6° |
C2 | C1 | C4 | C9 | 179.8° | 178.4° |
C2 | C1 | N5 | C10 | 179.9° | 178.5° |
C1 | C2 | C6 | H1 | 86.8° | 155.5° |
C1 | C2 | C6 | H2 | 157.9° | 35.0° |
C2 | C1 | N5 | H19 | 0.0° | 1.5° |
C15 | C14 | C13 | H24 | 180.0° | 180.0° |
C15 | C14 | C13 | C8 | 179.5° | 180.0° |
C15 | C14 | C13 | C19 | 0.5° | 0.3° |
C14 | C15 | C17 | F23 | 179.9° | 179.8° |
C14 | C15 | C17 | C20 | 0.1° | 0.3° |
C14 | C13 | C8 | C19 | 178.9° | 179.7° |
C13 | C14 | C15 | C17 | 0.2° | 0.0° |
C14 | C13 | C19 | C20 | 0.6° | 0.3° |
C14 | C13 | C19 | H23 | 179.4° | 179.7° |
C8 | C13 | C19 | C20 | 179.5° | 179.9° |
C8 | C13 | C19 | H23 | 0.5° | 0.1° |
C8 | C13 | C14 | H24 | 0.5° | 0.0° |
C7 | C4 | C1 | C9 | 179.8° | 178.9° |
C7 | C4 | C1 | N5 | 179.8° | 177.7° |
C7 | C4 | C9 | C10 | 179.7° | 178.0° |
C7 | C4 | C9 | C26 | 0.2° | 1.9° |
C4 | C7 | C24 | H4 | 54.1° | 69.4° |
C4 | C7 | C24 | H5 | 174.1° | 170.7° |
C4 | C7 | C24 | H6 | 65.9° | 50.7° |
C4 | C7 | C12 | H14 | 56.6° | 157.8° |
C4 | C7 | C12 | H15 | 174.9° | 37.3° |
C4 | C7 | C25 | H16 | 58.7° | 60.0° |
C4 | C7 | C25 | H17 | 61.3° | 180.0° |
C4 | C7 | C25 | H18 | 178.8° | 60.0° |
C24 | C7 | C4 | C1 | 110.9° | 148.1° |
C24 | C7 | C4 | C9 | 69.4° | 33.2° |
C7 | C24 | H4 | H5 | 120.0° | 120.0° |
C7 | C24 | H4 | H6 | 120.0° | 120.0° |
C7 | C24 | H5 | H6 | 120.0° | 119.9° |
C24 | C7 | C12 | H14 | 178.9° | 37.5° |
C24 | C7 | C12 | H15 | 60.5° | 83.0° |
C24 | C7 | C25 | H16 | 61.3° | 179.7° |
C24 | C7 | C25 | H17 | 178.7° | 60.3° |
C24 | C7 | C25 | H18 | 58.7° | 59.7° |
C15 | C17 | F23 | C20 | 180.0° | 179.9° |
C15 | C17 | C20 | C19 | 0.1° | 0.3° |
C15 | C17 | C20 | H3 | 179.9° | 179.9° |
C17 | C15 | C14 | H24 | 179.8° | 180.0° |
C13 | C19 | C20 | C17 | 0.4° | 0.0° |
C13 | C19 | C20 | H23 | 180.0° | 180.0° |
C13 | C19 | C20 | H3 | 179.6° | 179.8° |
C19 | C13 | C14 | H24 | 179.5° | 179.7° |
C4 | C1 | N5 | C10 | 0.1° | 1.1° |
C1 | C4 | C9 | C10 | 0.1° | 0.9° |
C1 | C4 | C9 | C26 | 180.0° | 179.3° |
C4 | C1 | C2 | H13 | 75.0° | 167.1° |
C4 | C1 | N5 | H19 | 179.9° | 178.9° |
N5 | C1 | C4 | C9 | 0.0° | 1.2° |
C1 | N5 | C10 | H19 | 180.0° | 179.9° |
C1 | N5 | C10 | C9 | 0.2° | 0.5° |
C1 | N5 | C10 | C27 | 179.9° | 179.6° |
N5 | C1 | C2 | H13 | 105.2° | 13.4° |
C4 | C9 | C10 | N5 | 0.2° | 0.2° |
C4 | C9 | C10 | C26 | 179.9° | 179.9° |
C4 | C9 | C10 | C27 | 180.0° | 179.7° |
C4 | C9 | C26 | C29 | 179.9° | 179.7° |
C4 | C9 | C26 | H7 | 0.1° | 0.4° |
N5 | C10 | C9 | C27 | 179.8° | 179.9° |
N5 | C10 | C9 | C26 | 179.9° | 179.9° |
N5 | C10 | C27 | C30 | 179.8° | 180.0° |
N5 | C10 | C27 | H20 | 0.2° | 0.0° |
F23 | C17 | C20 | C19 | 179.8° | 179.8° |
F23 | C17 | C20 | H3 | 0.2° | 0.0° |
C17 | C20 | C19 | H3 | 180.0° | 179.8° |
C17 | C20 | C19 | H23 | 179.6° | 180.0° |
C10 | C9 | C26 | C29 | 0.1° | 0.1° |
C9 | C10 | C27 | C30 | 0.1° | 0.1° |
C10 | C9 | C26 | H7 | 179.8° | 179.8° |
C9 | C10 | N5 | H19 | 179.8° | 179.4° |
C9 | C10 | C27 | H20 | 179.9° | 179.9° |
C26 | C9 | C10 | C27 | 0.1° | 0.2° |
C9 | C26 | C29 | H7 | 180.0° | 179.9° |
C9 | C26 | C29 | C30 | 0.2° | 0.0° |
C9 | C26 | C29 | H22 | 179.9° | 179.8° |
C10 | C27 | C30 | H20 | 180.0° | 179.9° |
C10 | C27 | C30 | C29 | 0.1° | 0.1° |
C27 | C10 | N5 | H19 | 0.0° | 0.5° |
C10 | C27 | C30 | H21 | 180.0° | 180.0° |
C26 | C29 | C30 | C27 | 0.1° | 0.1° |
C26 | C29 | C30 | H22 | 180.0° | 179.8° |
C26 | C29 | C30 | H21 | 179.9° | 179.9° |
C27 | C30 | C29 | H21 | 180.0° | 180.0° |
C27 | C30 | C29 | H22 | 179.9° | 179.9° |
C30 | C29 | C26 | H7 | 179.8° | 179.9° |
C29 | C30 | C27 | H20 | 179.9° | 179.9° |
H1 | C6 | C2 | H13 | 169.0° | 35.4° |
H2 | C6 | C2 | H13 | 53.8° | 85.1° |
H3 | C20 | C19 | H23 | 0.4° | 0.2° |
H4 | C24 | H5 | H6 | 120.0° | 120.1° |
H7 | C26 | C29 | H22 | 0.2° | 0.2° |
H8 | C28 | C31 | H10 | 60.2° | 60.0° |
H8 | C28 | C31 | H11 | 59.8° | 59.9° |
H8 | C28 | C31 | H12 | 179.7° | 179.9° |
H9 | C28 | C31 | H10 | 60.2° | 60.1° |
H9 | C28 | C31 | H11 | 179.8° | 180.0° |
H9 | C28 | C31 | H12 | 59.8° | 60.0° |
H10 | C31 | H11 | H12 | 120.0° | 119.9° |
H16 | C25 | H17 | H18 | 120.0° | 120.0° |
H20 | C27 | C30 | H21 | 0.1° | 0.1° |
H21 | C30 | C29 | H22 | 0.1° | 0.1° |