MP7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | doub | 1.39Å | 1.37Å | |
C | C4 | sing | 1.42Å | 1.52Å | |
C | C33 | sing | 1.47Å | 1.47Å | |
F | C10 | sing | 1.35Å | 1.32Å | |
N | C3 | sing | 1.36Å | 1.40Å | |
N | C4 | sing | 1.35Å | 1.40Å | |
N | C5 | sing | 1.47Å | 1.46Å | |
O | C4 | doub | 1.22Å | 1.23Å | |
C1 | C2 | sing | 1.39Å | 1.44Å | |
C2 | C3 | doub | 1.36Å | 1.39Å | |
C5 | C6 | sing | 1.51Å | 1.47Å | |
C6 | C7 | doub | 1.38Å | 1.46Å | Aromatic |
C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | F12 | sing | 1.35Å | 1.34Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
C13 | C18 | sing | 1.39Å | 1.35Å | Aromatic |
C13 | N19 | sing | 1.39Å | 1.41Å | |
C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
C14 | N20 | sing | 1.39Å | 1.37Å | |
C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.46Å | Aromatic |
C16 | O21 | sing | 1.36Å | 1.36Å | |
C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
N19 | C30 | sing | 1.35Å | 1.39Å | |
N20 | C30 | sing | 1.35Å | 1.42Å | |
O21 | C22 | sing | 1.43Å | 1.44Å | |
C22 | C23 | sing | 1.53Å | 1.52Å | |
C23 | C24 | sing | 1.51Å | 1.54Å | |
C23 | N32 | sing | 1.47Å | 1.48Å | |
C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
C24 | C29 | sing | 1.38Å | 1.44Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.44Å | Aromatic |
C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
C30 | O31 | doub | 1.22Å | 1.24Å | |
N32 | C33 | sing | 1.35Å | 1.38Å | |
C33 | O34 | doub | 1.22Å | 1.24Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
N19 | HN19 | sing | 0.97Å | 1.00Å | |
N20 | HN20 | sing | 0.97Å | 1.00Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
N32 | HN32 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C | C4 | 120.0° | 118.8° |
C1 | C | C33 | 116.4° | 120.6° |
C | C1 | C2 | 122.3° | 118.9° |
C | C1 | H1 | 118.8° | 120.5° |
C4 | C | C33 | 123.6° | 120.6° |
C | C4 | N | 114.3° | 119.8° |
C | C4 | O | 120.5° | 120.1° |
C | C33 | N32 | 115.4° | 119.9° |
C | C33 | O34 | 119.7° | 120.0° |
F | C10 | C9 | 121.2° | 120.0° |
F | C10 | C11 | 116.7° | 120.0° |
C3 | N | C4 | 124.8° | 121.0° |
C3 | N | C5 | 117.1° | 119.5° |
N | C3 | C2 | 120.0° | 121.2° |
N | C3 | H3 | 120.0° | 119.4° |
C4 | N | C5 | 118.1° | 119.5° |
N | C4 | O | 125.2° | 120.1° |
N | C5 | C6 | 113.7° | 109.5° |
N | C5 | H5 | 108.1° | 109.4° |
N | C5 | H5A | 108.1° | 109.5° |
C1 | C2 | C3 | 118.3° | 120.2° |
C2 | C1 | H1 | 118.9° | 120.5° |
C1 | C2 | H2 | 120.9° | 119.9° |
C3 | C2 | H2 | 120.9° | 120.0° |
C2 | C3 | H3 | 120.0° | 119.4° |
C5 | C6 | C7 | 122.7° | 120.0° |
C5 | C6 | C11 | 115.6° | 120.0° |
C6 | C5 | H5 | 108.1° | 109.5° |
C6 | C5 | H5A | 108.1° | 109.5° |
C7 | C6 | C11 | 121.7° | 120.0° |
C6 | C7 | C8 | 119.6° | 120.1° |
C6 | C7 | H7 | 120.2° | 119.9° |
C6 | C11 | C10 | 117.8° | 120.0° |
C6 | C11 | H11 | 121.1° | 120.0° |
C7 | C8 | C9 | 116.0° | 120.0° |
C8 | C7 | H7 | 120.2° | 120.0° |
C7 | C8 | H8 | 122.0° | 120.1° |
C8 | C9 | C10 | 122.8° | 119.9° |
C8 | C9 | F12 | 117.5° | 120.0° |
C9 | C8 | H8 | 122.0° | 120.0° |
C10 | C9 | F12 | 119.7° | 120.1° |
C9 | C10 | C11 | 122.1° | 120.0° |
C10 | C11 | H11 | 121.1° | 120.0° |
C14 | C13 | C18 | 124.9° | 120.0° |
C14 | C13 | N19 | 109.6° | 106.8° |
C13 | C14 | C15 | 121.0° | 119.9° |
C13 | C14 | N20 | 107.8° | 106.8° |
C18 | C13 | N19 | 125.5° | 133.2° |
C13 | C18 | C17 | 118.1° | 119.9° |
C13 | C18 | H18 | 120.9° | 120.1° |
C13 | N19 | C30 | 106.3° | 108.3° |
C13 | N19 | HN19 | 126.9° | 125.8° |
C15 | C14 | N20 | 131.2° | 133.4° |
C14 | C15 | C16 | 116.5° | 119.9° |
C14 | C15 | H15 | 121.7° | 120.0° |
C14 | N20 | C30 | 108.3° | 108.5° |
C14 | N20 | HN20 | 125.9° | 125.7° |
C15 | C16 | C17 | 121.2° | 120.1° |
C15 | C16 | O21 | 112.7° | 119.9° |
C16 | C15 | H15 | 121.8° | 120.1° |
C17 | C16 | O21 | 126.0° | 120.0° |
C16 | C17 | C18 | 118.3° | 120.3° |
C16 | C17 | H17 | 120.9° | 119.8° |
C16 | O21 | C22 | 116.8° | 117.0° |
C18 | C17 | H17 | 120.8° | 119.9° |
C17 | C18 | H18 | 121.0° | 120.0° |
N19 | C30 | N20 | 108.0° | 109.7° |
N19 | C30 | O31 | 122.9° | 125.2° |
C30 | N19 | HN19 | 126.8° | 125.8° |
N20 | C30 | O31 | 129.0° | 125.2° |
C30 | N20 | HN20 | 125.9° | 125.8° |
O21 | C22 | C23 | 106.9° | 109.5° |
O21 | C22 | H22 | 110.4° | 109.5° |
O21 | C22 | H22A | 110.4° | 109.5° |
C22 | C23 | C24 | 112.9° | 109.5° |
C22 | C23 | N32 | 106.2° | 109.4° |
C23 | C22 | H22 | 110.3° | 109.5° |
C23 | C22 | H22A | 110.4° | 109.5° |
C22 | C23 | H23 | 113.2° | 109.5° |
C24 | C23 | N32 | 118.6° | 109.5° |
C23 | C24 | C25 | 119.1° | 120.0° |
C23 | C24 | C29 | 120.5° | 120.0° |
C24 | C23 | H23 | 99.1° | 109.5° |
C23 | N32 | C33 | 120.5° | 120.0° |
N32 | C23 | H23 | 106.8° | 109.4° |
C23 | N32 | HN32 | 119.8° | 120.0° |
C25 | C24 | C29 | 120.3° | 120.0° |
C24 | C25 | C26 | 120.1° | 120.0° |
C24 | C25 | H25 | 120.0° | 120.0° |
C24 | C29 | C28 | 118.2° | 120.0° |
C24 | C29 | H29 | 120.9° | 120.0° |
C25 | C26 | C27 | 119.0° | 120.0° |
C26 | C25 | H25 | 119.9° | 120.0° |
C25 | C26 | H26 | 120.5° | 120.0° |
C26 | C27 | C28 | 120.7° | 120.0° |
C27 | C26 | H26 | 120.5° | 120.0° |
C26 | C27 | H27 | 119.7° | 120.0° |
C27 | C28 | C29 | 121.6° | 120.0° |
C28 | C27 | H27 | 119.6° | 120.0° |
C27 | C28 | H28 | 119.2° | 120.0° |
C29 | C28 | H28 | 119.2° | 120.0° |
C28 | C29 | H29 | 120.9° | 120.0° |
N32 | C33 | O34 | 124.9° | 120.0° |
C33 | N32 | HN32 | 119.8° | 120.1° |
H5 | C5 | H5A | 110.8° | 109.5° |
H22 | C22 | H22A | 108.6° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C | C4 | C33 | 178.3° | 179.6° |
C1 | C | C4 | N | 3.6° | 0.0° |
C1 | C | C4 | O | 178.6° | 179.9° |
C | C1 | C2 | H1 | 180.0° | 179.9° |
C | C1 | C2 | C3 | 4.7° | 0.1° |
C1 | C | C33 | N32 | 178.6° | 174.2° |
C1 | C | C33 | O34 | 0.5° | 5.8° |
C | C1 | C2 | H2 | 175.3° | 179.9° |
C | C4 | N | C3 | 4.6° | 0.0° |
C | C4 | N | O | 177.7° | 180.0° |
C | C4 | N | C5 | 177.7° | 180.0° |
C4 | C | C1 | C2 | 3.9° | 0.1° |
C4 | C | C33 | N32 | 0.2° | 6.2° |
C4 | C | C33 | O34 | 177.9° | 173.8° |
C4 | C | C1 | H1 | 176.1° | 180.0° |
C33 | C | C4 | N | 174.7° | 179.7° |
C33 | C | C4 | O | 3.1° | 0.3° |
C33 | C | C1 | C2 | 174.6° | 179.7° |
C | C33 | N32 | C23 | 176.0° | 174.9° |
C | C33 | N32 | O34 | 178.0° | 180.0° |
C33 | C | C1 | H1 | 5.5° | 0.4° |
C | C33 | N32 | HN32 | 4.0° | 5.1° |
F | C10 | C11 | C6 | 178.8° | 179.8° |
F | C10 | C9 | C8 | 179.2° | 180.0° |
F | C10 | C9 | C11 | 179.7° | 179.7° |
F | C10 | C9 | F12 | 0.5° | 0.1° |
F | C10 | C11 | H11 | 1.2° | 0.1° |
C3 | N | C4 | C5 | 177.7° | 180.0° |
C3 | N | C4 | O | 177.7° | 180.0° |
N | C3 | C2 | C1 | 5.3° | 0.0° |
N | C3 | C2 | H3 | 180.0° | 180.0° |
C3 | N | C5 | C6 | 96.3° | 90.0° |
N | C3 | C2 | H2 | 174.7° | 180.0° |
C3 | N | C5 | H5 | 143.7° | 150.0° |
C3 | N | C5 | H5A | 23.8° | 30.0° |
C4 | N | C3 | C2 | 5.7° | 0.0° |
C4 | N | C5 | C6 | 81.6° | 90.0° |
C4 | N | C3 | H3 | 174.3° | 179.9° |
C4 | N | C5 | H5 | 38.4° | 30.0° |
C4 | N | C5 | H5A | 158.3° | 150.0° |
C5 | N | C4 | O | 0.0° | 0.1° |
C5 | N | C3 | C2 | 176.5° | 180.0° |
N | C5 | C6 | H5 | 120.0° | 119.9° |
N | C5 | C6 | H5A | 120.0° | 120.0° |
N | C5 | C6 | C7 | 31.8° | 90.0° |
N | C5 | C6 | C11 | 150.6° | 90.3° |
C5 | N | C3 | H3 | 3.4° | 0.0° |
N | C5 | H5 | H5A | 118.2° | 120.0° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | H3 | 174.7° | 180.0° |
C3 | C2 | C1 | H1 | 175.3° | 180.0° |
C5 | C6 | C7 | C11 | 177.5° | 179.7° |
C5 | C6 | C7 | C8 | 175.9° | 180.0° |
C5 | C6 | C11 | C10 | 176.0° | 179.8° |
C6 | C5 | H5 | H5A | 118.3° | 120.0° |
C5 | C6 | C7 | H7 | 4.1° | 0.0° |
C5 | C6 | C11 | H11 | 4.0° | 0.1° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 1.2° | 0.1° |
C7 | C6 | C11 | C10 | 1.7° | 0.5° |
C7 | C6 | C5 | H5 | 151.8° | 30.0° |
C7 | C6 | C5 | H5A | 88.2° | 150.0° |
C6 | C7 | C8 | H8 | 178.8° | 180.0° |
C7 | C6 | C11 | H11 | 178.3° | 179.8° |
C11 | C6 | C7 | C8 | 1.6° | 0.3° |
C6 | C11 | C10 | C9 | 1.4° | 0.5° |
C6 | C11 | C10 | H11 | 180.0° | 179.7° |
C11 | C6 | C5 | H5 | 30.6° | 149.8° |
C11 | C6 | C5 | H5A | 89.4° | 29.7° |
C11 | C6 | C7 | H7 | 178.4° | 179.8° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 1.0° | 0.0° |
C7 | C8 | C9 | F12 | 179.7° | 180.0° |
C8 | C9 | C10 | F12 | 178.7° | 179.9° |
C8 | C9 | C10 | C11 | 1.1° | 0.3° |
C9 | C8 | C7 | H7 | 178.8° | 180.0° |
C10 | C9 | C8 | H8 | 179.0° | 180.0° |
C9 | C10 | C11 | H11 | 178.6° | 179.8° |
F12 | C9 | C10 | C11 | 179.8° | 179.8° |
F12 | C9 | C8 | H8 | 0.3° | 0.0° |
C14 | C13 | C18 | N19 | 178.0° | 179.7° |
C13 | C14 | C15 | N20 | 179.9° | 179.9° |
C13 | C14 | C15 | C16 | 0.0° | 0.1° |
C14 | C13 | C18 | C17 | 0.9° | 0.0° |
C14 | C13 | N19 | C30 | 1.1° | 0.0° |
C13 | C14 | N20 | C30 | 0.6° | 0.4° |
C13 | C14 | C15 | H15 | 180.0° | 180.0° |
C14 | C13 | C18 | H18 | 179.1° | 180.0° |
C14 | C13 | N19 | HN19 | 178.9° | 179.9° |
C13 | C14 | N20 | HN20 | 179.4° | 180.0° |
C18 | C13 | C14 | C15 | 1.3° | 0.1° |
C18 | C13 | C14 | N20 | 178.5° | 180.0° |
C13 | C18 | C17 | C16 | 0.7° | 0.0° |
C13 | C18 | C17 | H18 | 180.0° | 180.0° |
C18 | C13 | N19 | C30 | 179.3° | 179.8° |
C13 | C18 | C17 | H17 | 179.2° | 180.0° |
C18 | C13 | N19 | HN19 | 0.7° | 0.4° |
N19 | C13 | C14 | C15 | 179.6° | 179.7° |
N19 | C13 | C14 | N20 | 0.3° | 0.2° |
N19 | C13 | C18 | C17 | 178.9° | 179.6° |
C13 | N19 | C30 | HN19 | 180.0° | 179.9° |
C13 | N19 | C30 | N20 | 1.4° | 0.2° |
C13 | N19 | C30 | O31 | 179.0° | 180.0° |
N19 | C13 | C18 | H18 | 1.1° | 0.3° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 1.7° | 0.0° |
C14 | C15 | C16 | O21 | 178.9° | 180.0° |
C15 | C14 | N20 | C30 | 179.6° | 179.6° |
C15 | C14 | N20 | HN20 | 0.4° | 0.0° |
N20 | C14 | C15 | C16 | 179.9° | 180.0° |
C14 | N20 | C30 | N19 | 1.3° | 0.3° |
C14 | N20 | C30 | HN20 | 180.0° | 179.6° |
C14 | N20 | C30 | O31 | 178.7° | 179.8° |
N20 | C14 | C15 | H15 | 0.2° | 0.0° |
C15 | C16 | C17 | O21 | 176.9° | 180.0° |
C15 | C16 | C17 | C18 | 2.0° | 0.0° |
C15 | C16 | O21 | C22 | 178.0° | 180.0° |
C15 | C16 | C17 | H17 | 177.9° | 180.0° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C17 | C16 | O21 | C22 | 4.8° | 0.0° |
C17 | C16 | C15 | H15 | 178.4° | 180.0° |
C16 | C17 | C18 | H18 | 179.3° | 180.0° |
O21 | C16 | C17 | C18 | 178.9° | 180.0° |
C16 | O21 | C22 | C23 | 160.2° | 180.0° |
O21 | C16 | C15 | H15 | 1.1° | 0.0° |
O21 | C16 | C17 | H17 | 1.0° | 0.0° |
C16 | O21 | C22 | H22 | 40.2° | 60.0° |
C16 | O21 | C22 | H22A | 79.8° | 60.0° |
N19 | C30 | N20 | O31 | 177.4° | 179.8° |
N19 | C30 | N20 | HN20 | 178.8° | 179.9° |
N20 | C30 | N19 | HN19 | 178.6° | 179.7° |
O21 | C22 | C23 | H22 | 120.0° | 120.0° |
O21 | C22 | C23 | H22A | 120.0° | 120.0° |
O21 | C22 | C23 | C24 | 166.6° | 55.0° |
O21 | C22 | C23 | N32 | 61.8° | 65.0° |
O21 | C22 | H22 | H22A | 121.1° | 120.0° |
O21 | C22 | C23 | H23 | 55.1° | 175.0° |
C22 | C23 | C24 | N32 | 125.1° | 120.0° |
C22 | C23 | C24 | H23 | 120.1° | 120.0° |
C22 | C23 | N32 | H23 | 121.1° | 120.0° |
C22 | C23 | C24 | C25 | 138.6° | 100.0° |
C22 | C23 | C24 | C29 | 44.3° | 79.7° |
C22 | C23 | N32 | C33 | 151.2° | 155.0° |
C23 | C22 | H22 | H22A | 121.1° | 120.0° |
C22 | C23 | N32 | HN32 | 28.8° | 25.0° |
C24 | C23 | N32 | H23 | 110.6° | 120.0° |
C23 | C24 | C25 | C29 | 177.0° | 179.7° |
C23 | C24 | C25 | C26 | 178.0° | 180.0° |
C23 | C24 | C29 | C28 | 179.8° | 179.8° |
C24 | C23 | N32 | C33 | 80.5° | 85.0° |
C24 | C23 | C22 | H22 | 46.6° | 175.0° |
C24 | C23 | C22 | H22A | 73.4° | 65.0° |
C23 | C24 | C25 | H25 | 2.0° | 0.0° |
C23 | C24 | C29 | H29 | 0.2° | 0.0° |
C24 | C23 | N32 | HN32 | 99.5° | 95.0° |
N32 | C23 | C24 | C25 | 13.5° | 140.0° |
N32 | C23 | C24 | C29 | 169.5° | 40.3° |
C23 | N32 | C33 | HN32 | 180.0° | 180.0° |
C23 | N32 | C33 | O34 | 2.0° | 5.1° |
N32 | C23 | C22 | H22 | 178.2° | 55.0° |
N32 | C23 | C22 | H22A | 58.2° | 175.0° |
C24 | C25 | C26 | H25 | 180.0° | 180.0° |
C24 | C25 | C26 | C27 | 0.3° | 0.0° |
C25 | C24 | C29 | C28 | 2.8° | 0.5° |
C25 | C24 | C23 | H23 | 101.3° | 20.0° |
C24 | C25 | C26 | H26 | 179.8° | 180.0° |
C25 | C24 | C29 | H29 | 177.2° | 179.7° |
C29 | C24 | C25 | C26 | 1.0° | 0.3° |
C24 | C29 | C28 | C27 | 3.5° | 0.4° |
C24 | C29 | C28 | H29 | 180.0° | 179.8° |
C29 | C24 | C23 | H23 | 75.7° | 160.3° |
C29 | C24 | C25 | H25 | 179.0° | 179.7° |
C24 | C29 | C28 | H28 | 176.5° | 179.7° |
C25 | C26 | C27 | H26 | 180.0° | 180.0° |
C25 | C26 | C27 | C28 | 0.4° | 0.0° |
C25 | C26 | C27 | H27 | 179.6° | 179.9° |
C26 | C27 | C28 | H27 | 180.0° | 180.0° |
C26 | C27 | C28 | C29 | 2.4° | 0.2° |
C27 | C26 | C25 | H25 | 179.7° | 180.0° |
C26 | C27 | C28 | H28 | 177.6° | 179.9° |
C27 | C28 | C29 | H28 | 180.0° | 179.9° |
C28 | C27 | C26 | H26 | 179.6° | 180.0° |
C27 | C28 | C29 | H29 | 176.5° | 179.8° |
C29 | C28 | C27 | H27 | 177.6° | 179.9° |
O31 | C30 | N19 | HN19 | 1.0° | 0.2° |
O31 | C30 | N20 | HN20 | 1.3° | 0.2° |
C33 | N32 | C23 | H23 | 30.1° | 35.0° |
O34 | C33 | N32 | HN32 | 178.0° | 174.9° |
H1 | C1 | C2 | H2 | 4.7° | 0.0° |
H2 | C2 | C3 | H3 | 5.3° | 0.0° |
H7 | C7 | C8 | H8 | 1.2° | 0.0° |
H17 | C17 | C18 | H18 | 0.8° | 0.0° |
H22 | C22 | C23 | H23 | 64.9° | 64.9° |
H22A | C22 | C23 | H23 | 175.1° | 55.0° |
H23 | C23 | N32 | HN32 | 149.9° | 145.0° |
H25 | C25 | C26 | H26 | 0.2° | 0.0° |
H26 | C26 | C27 | H27 | 0.5° | 0.1° |
H27 | C27 | C28 | H28 | 2.4° | 0.0° |
H28 | C28 | C29 | H29 | 3.5° | 0.2° |