ML0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C36 | O38 | sing | 1.34Å | 1.26Å | |
O38 | HO38 | sing | 0.97Å | 0.95Å | |
O37 | C36 | doub | 1.21Å | 1.26Å | |
C36 | C34 | sing | 1.51Å | 1.50Å | |
C33 | C34 | sing | 1.53Å | 1.52Å | |
C34 | N35 | sing | 1.47Å | 1.46Å | |
C34 | H34 | sing | 1.09Å | 1.10Å | |
N35 | HN35 | sing | 1.01Å | 1.00Å | |
N35 | HN3A | sing | 1.01Å | 1.00Å | |
C33 | C30 | sing | 1.51Å | 1.51Å | |
C33 | H33 | sing | 1.09Å | 1.10Å | |
C33 | H33A | sing | 1.09Å | 1.10Å | |
C31 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C27 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
C31 | H31 | sing | 1.08Å | 1.08Å | |
C32 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
C32 | H32 | sing | 1.08Å | 1.08Å | |
C27 | C22 | sing | 1.48Å | 1.49Å | Aromatic |
N23 | C22 | doub | 1.33Å | 1.36Å | Aromatic |
C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
N23 | C24 | sing | 1.32Å | 1.36Å | Aromatic |
N26 | C24 | sing | 1.38Å | 1.35Å | |
C24 | N25 | doub | 1.32Å | 1.35Å | Aromatic |
N26 | HN26 | sing | 0.97Å | 1.00Å | |
N26 | HN2A | sing | 0.97Å | 1.00Å | |
N25 | C20 | sing | 1.33Å | 1.36Å | Aromatic |
C20 | O16 | sing | 1.36Å | 1.37Å | |
O16 | C14 | sing | 1.43Å | 1.43Å | |
C11 | C14 | sing | 1.51Å | 1.49Å | |
C14 | C15 | sing | 1.53Å | 1.52Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C15 | F19 | sing | 1.40Å | 1.32Å | |
C15 | F17 | sing | 1.40Å | 1.32Å | |
C15 | F18 | sing | 1.40Å | 1.32Å | |
C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C3 | C8 | sing | 1.48Å | 1.49Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | F7 | sing | 1.35Å | 1.35Å | |
C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C36 | O38 | HO38 | 109.5° | 117.1° |
O38 | C36 | O37 | 122.7° | 119.9° |
O38 | C36 | C34 | 119.4° | 120.1° |
O37 | C36 | C34 | 118.0° | 120.0° |
C36 | C34 | C33 | 105.8° | 109.5° |
C36 | C34 | N35 | 112.3° | 109.5° |
C36 | C34 | H34 | 110.3° | 109.4° |
C33 | C34 | N35 | 110.0° | 109.5° |
C33 | C34 | H34 | 112.6° | 109.5° |
C34 | C33 | C30 | 113.5° | 109.5° |
C34 | C33 | H33 | 108.2° | 109.5° |
C34 | C33 | H33A | 107.2° | 109.4° |
N35 | C34 | H34 | 106.1° | 109.4° |
C34 | N35 | HN35 | 109.5° | 111.0° |
C34 | N35 | HN3A | 109.5° | 111.0° |
HN35 | N35 | HN3A | 109.5° | 111.0° |
C30 | C33 | H33 | 108.1° | 109.5° |
C30 | C33 | H33A | 107.2° | 109.5° |
C33 | C30 | C31 | 121.5° | 119.9° |
C33 | C30 | C29 | 118.3° | 119.9° |
H33 | C33 | H33A | 112.7° | 109.4° |
C31 | C30 | C29 | 120.2° | 120.2° |
C30 | C31 | C32 | 119.9° | 120.1° |
C30 | C31 | H31 | 120.1° | 120.0° |
C30 | C29 | C28 | 119.7° | 120.1° |
C30 | C29 | H29 | 120.2° | 119.9° |
C28 | C29 | H29 | 120.1° | 119.9° |
C29 | C28 | C27 | 120.6° | 119.9° |
C29 | C28 | H28 | 119.7° | 120.1° |
C27 | C28 | H28 | 119.7° | 120.1° |
C28 | C27 | C32 | 119.6° | 119.8° |
C28 | C27 | C22 | 118.9° | 120.1° |
C32 | C31 | H31 | 120.1° | 119.9° |
C31 | C32 | C27 | 120.0° | 119.9° |
C31 | C32 | H32 | 120.0° | 120.1° |
C27 | C32 | H32 | 120.0° | 120.0° |
C32 | C27 | C22 | 121.4° | 120.1° |
C27 | C22 | N23 | 120.3° | 120.5° |
C27 | C22 | C21 | 120.5° | 120.5° |
N23 | C22 | C21 | 119.1° | 119.0° |
C22 | N23 | C24 | 121.1° | 120.8° |
C22 | C21 | C20 | 118.9° | 118.4° |
C22 | C21 | H21 | 120.6° | 120.8° |
C20 | C21 | H21 | 120.6° | 120.8° |
C21 | C20 | N25 | 119.9° | 119.2° |
C21 | C20 | O16 | 119.4° | 120.4° |
N23 | C24 | N26 | 120.2° | 119.1° |
N23 | C24 | N25 | 120.5° | 121.8° |
N26 | C24 | N25 | 119.3° | 119.1° |
C24 | N26 | HN26 | 109.5° | 120.0° |
C24 | N26 | HN2A | 109.4° | 120.0° |
C24 | N25 | C20 | 120.5° | 120.9° |
HN26 | N26 | HN2A | 109.4° | 120.1° |
N25 | C20 | O16 | 120.8° | 120.4° |
C20 | O16 | C14 | 120.7° | 117.0° |
O16 | C14 | C11 | 111.4° | 109.5° |
O16 | C14 | C15 | 108.5° | 109.5° |
O16 | C14 | H14 | 109.3° | 109.5° |
C11 | C14 | C15 | 110.8° | 109.5° |
C11 | C14 | H14 | 106.9° | 109.5° |
C14 | C11 | C12 | 119.2° | 119.9° |
C14 | C11 | C10 | 121.3° | 119.9° |
C15 | C14 | H14 | 109.9° | 109.5° |
C14 | C15 | F19 | 110.0° | 109.5° |
C14 | C15 | F17 | 108.3° | 109.5° |
C14 | C15 | F18 | 109.8° | 109.5° |
F19 | C15 | F17 | 109.6° | 109.5° |
F19 | C15 | F18 | 108.4° | 109.5° |
F17 | C15 | F18 | 110.7° | 109.5° |
C12 | C11 | C10 | 119.5° | 120.2° |
C11 | C12 | C13 | 120.2° | 120.1° |
C11 | C12 | H12 | 119.9° | 120.0° |
C11 | C10 | C9 | 120.2° | 120.1° |
C11 | C10 | H10 | 119.9° | 119.9° |
C9 | C10 | H10 | 119.9° | 119.9° |
C10 | C9 | C8 | 120.3° | 119.9° |
C10 | C9 | H9 | 119.9° | 120.0° |
C8 | C9 | H9 | 119.9° | 120.1° |
C9 | C8 | C13 | 119.3° | 119.8° |
C9 | C8 | C3 | 121.0° | 120.1° |
C13 | C12 | H12 | 119.9° | 119.9° |
C12 | C13 | C8 | 120.5° | 119.9° |
C12 | C13 | H13 | 119.8° | 120.1° |
C8 | C13 | H13 | 119.7° | 120.1° |
C13 | C8 | C3 | 119.7° | 120.1° |
C8 | C3 | C2 | 120.5° | 120.1° |
C8 | C3 | C4 | 120.3° | 120.1° |
C2 | C3 | C4 | 119.1° | 119.8° |
C3 | C2 | C1 | 120.7° | 119.9° |
C3 | C2 | H2 | 119.7° | 120.0° |
C3 | C4 | C5 | 120.3° | 119.8° |
C3 | C4 | H4 | 119.8° | 120.1° |
C1 | C2 | H2 | 119.7° | 120.0° |
C2 | C1 | C6 | 119.9° | 120.1° |
C2 | C1 | H1 | 120.0° | 119.9° |
C5 | C4 | H4 | 119.8° | 120.1° |
C4 | C5 | C6 | 120.0° | 120.1° |
C4 | C5 | F7 | 120.0° | 120.0° |
C6 | C5 | F7 | 120.0° | 119.9° |
C5 | C6 | C1 | 119.9° | 120.2° |
C5 | C6 | H6 | 120.1° | 119.9° |
C1 | C6 | H6 | 120.0° | 119.9° |
C6 | C1 | H1 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O38 | C36 | O37 | C34 | 178.4° | 180.0° |
O38 | C36 | C34 | C33 | 107.4° | 80.0° |
O38 | C36 | C34 | N35 | 12.5° | 160.0° |
O38 | C36 | C34 | H34 | 130.6° | 40.0° |
HO38 | O38 | C36 | O37 | 0.0° | 0.0° |
HO38 | O38 | C36 | C34 | 178.4° | 180.0° |
O37 | C36 | C34 | C33 | 71.1° | 100.0° |
O37 | C36 | C34 | N35 | 169.0° | 20.0° |
O37 | C36 | C34 | H34 | 50.9° | 140.0° |
C36 | C34 | C33 | N35 | 121.4° | 120.0° |
C36 | C34 | C33 | H34 | 120.5° | 120.0° |
C36 | C34 | N35 | H34 | 120.5° | 120.0° |
C36 | C34 | N35 | HN35 | 135.9° | 63.9° |
C36 | C34 | N35 | HN3A | 15.9° | 60.0° |
C36 | C34 | C33 | C30 | 173.3° | 175.0° |
C36 | C34 | C33 | H33 | 66.7° | 65.0° |
C36 | C34 | C33 | H33A | 55.1° | 55.0° |
C33 | C34 | N35 | H34 | 122.0° | 120.0° |
C33 | C34 | N35 | HN35 | 106.6° | 176.0° |
C33 | C34 | N35 | HN3A | 133.4° | 60.0° |
C34 | C33 | C30 | H33 | 120.0° | 120.0° |
C34 | C33 | C30 | H33A | 118.3° | 120.0° |
C34 | C33 | H33 | H33A | 118.4° | 119.9° |
C34 | C33 | C30 | C31 | 67.4° | 90.2° |
C34 | C33 | C30 | C29 | 113.6° | 90.0° |
C34 | N35 | HN35 | HN3A | 120.0° | 124.0° |
N35 | C34 | C33 | C30 | 65.2° | 65.0° |
N35 | C34 | C33 | H33 | 54.7° | 55.1° |
N35 | C34 | C33 | H33A | 176.5° | 175.0° |
H34 | C34 | N35 | HN35 | 15.4° | 56.0° |
H34 | C34 | N35 | HN3A | 104.6° | 180.0° |
H34 | C34 | C33 | C30 | 52.8° | 55.0° |
H34 | C34 | C33 | H33 | 172.8° | 175.1° |
H34 | C34 | C33 | H33A | 65.4° | 65.0° |
C30 | C33 | H33 | H33A | 118.3° | 120.0° |
C33 | C30 | C31 | C29 | 178.9° | 179.8° |
C33 | C30 | C29 | C28 | 179.4° | 180.0° |
C33 | C30 | C29 | H29 | 0.6° | 0.0° |
C33 | C30 | C31 | C32 | 179.4° | 180.0° |
C33 | C30 | C31 | H31 | 0.6° | 0.1° |
H33 | C33 | C30 | C31 | 172.6° | 149.7° |
H33 | C33 | C30 | C29 | 6.4° | 30.1° |
H33A | C33 | C30 | C31 | 50.8° | 29.7° |
H33A | C33 | C30 | C29 | 128.1° | 150.1° |
C31 | C30 | C29 | C28 | 0.4° | 0.2° |
C31 | C30 | C29 | H29 | 179.6° | 179.8° |
C30 | C31 | C32 | H31 | 180.0° | 179.9° |
C30 | C31 | C32 | C27 | 0.1° | 0.0° |
C30 | C31 | C32 | H32 | 180.0° | 179.9° |
C30 | C29 | C28 | H29 | 180.0° | 180.0° |
C30 | C29 | C28 | C27 | 0.1° | 0.0° |
C30 | C29 | C28 | H28 | 179.9° | 180.0° |
C29 | C30 | C31 | C32 | 0.5° | 0.2° |
C29 | C30 | C31 | H31 | 179.5° | 179.7° |
C29 | C28 | C27 | H28 | 180.0° | 179.9° |
C29 | C28 | C27 | C32 | 0.6° | 0.2° |
C29 | C28 | C27 | C22 | 178.9° | 180.0° |
H29 | C29 | C28 | C27 | 179.9° | 180.0° |
H29 | C29 | C28 | H28 | 0.1° | 0.0° |
C28 | C27 | C32 | C31 | 0.5° | 0.2° |
C28 | C27 | C32 | C22 | 178.3° | 179.8° |
C28 | C27 | C32 | H32 | 179.5° | 179.7° |
C28 | C27 | C22 | N23 | 152.4° | 179.5° |
C28 | C27 | C22 | C21 | 25.1° | 0.2° |
H28 | C28 | C27 | C32 | 179.4° | 179.8° |
H28 | C28 | C27 | C22 | 1.1° | 0.1° |
C31 | C32 | C27 | H32 | 180.0° | 179.9° |
C31 | C32 | C27 | C22 | 178.7° | 180.0° |
H31 | C31 | C32 | C27 | 180.0° | 180.0° |
H31 | C31 | C32 | H32 | 0.0° | 0.0° |
C32 | C27 | C22 | N23 | 25.8° | 0.3° |
C32 | C27 | C22 | C21 | 156.6° | 180.0° |
H32 | C32 | C27 | C22 | 1.2° | 0.1° |
C27 | C22 | N23 | C21 | 177.6° | 179.7° |
C27 | C22 | C21 | C20 | 178.8° | 180.0° |
C27 | C22 | C21 | H21 | 1.2° | 0.1° |
C27 | C22 | N23 | C24 | 178.8° | 180.0° |
N23 | C22 | C21 | C20 | 1.2° | 0.3° |
N23 | C22 | C21 | H21 | 178.8° | 179.8° |
C22 | N23 | C24 | N26 | 179.5° | 179.9° |
C22 | N23 | C24 | N25 | 0.6° | 0.0° |
C22 | C21 | C20 | H21 | 180.0° | 179.9° |
C21 | C22 | N23 | C24 | 1.3° | 0.2° |
C22 | C21 | C20 | N25 | 0.5° | 0.0° |
C22 | C21 | C20 | O16 | 179.4° | 180.0° |
C21 | C20 | N25 | C24 | 0.1° | 0.3° |
C21 | C20 | N25 | O16 | 180.0° | 180.0° |
C21 | C20 | O16 | C14 | 169.0° | 180.0° |
H21 | C21 | C20 | N25 | 179.5° | 180.0° |
H21 | C21 | C20 | O16 | 0.6° | 0.1° |
N23 | C24 | N26 | N25 | 179.9° | 180.0° |
N23 | C24 | N26 | HN26 | 45.6° | 0.0° |
N23 | C24 | N26 | HN2A | 74.4° | 180.0° |
N23 | C24 | N25 | C20 | 0.1° | 0.3° |
C24 | N26 | HN26 | HN2A | 120.0° | 179.9° |
N26 | C24 | N25 | C20 | 179.8° | 179.7° |
N25 | C24 | N26 | HN26 | 134.4° | 180.0° |
N25 | C24 | N26 | HN2A | 105.7° | 0.0° |
C24 | N25 | C20 | O16 | 179.9° | 179.7° |
N25 | C20 | O16 | C14 | 11.0° | 0.0° |
C20 | O16 | C14 | C11 | 102.0° | 150.0° |
C20 | O16 | C14 | C15 | 135.8° | 90.0° |
C20 | O16 | C14 | H14 | 15.9° | 30.0° |
O16 | C14 | C11 | C15 | 120.9° | 120.0° |
O16 | C14 | C11 | H14 | 119.3° | 120.0° |
O16 | C14 | C15 | H14 | 119.4° | 120.0° |
O16 | C14 | C15 | F19 | 49.9° | 60.0° |
O16 | C14 | C15 | F17 | 169.7° | 60.0° |
O16 | C14 | C15 | F18 | 69.3° | 180.0° |
O16 | C14 | C11 | C12 | 153.9° | 35.3° |
O16 | C14 | C11 | C10 | 26.4° | 145.0° |
C11 | C14 | C15 | H14 | 117.9° | 120.0° |
C11 | C14 | C15 | F19 | 172.5° | 60.0° |
C11 | C14 | C15 | F17 | 67.7° | 180.0° |
C11 | C14 | C15 | F18 | 53.4° | 60.0° |
C14 | C11 | C12 | C10 | 179.7° | 179.7° |
C14 | C11 | C10 | C9 | 179.8° | 180.0° |
C14 | C11 | C10 | H10 | 0.3° | 0.0° |
C14 | C11 | C12 | C13 | 179.7° | 180.0° |
C14 | C11 | C12 | H12 | 0.2° | 0.1° |
C14 | C15 | F19 | F17 | 119.0° | 120.0° |
C14 | C15 | F19 | F18 | 120.1° | 120.0° |
C14 | C15 | F17 | F18 | 120.5° | 120.0° |
C15 | C14 | C11 | C12 | 85.1° | 84.7° |
C15 | C14 | C11 | C10 | 94.6° | 95.0° |
H14 | C14 | C15 | F19 | 69.5° | 180.0° |
H14 | C14 | C15 | F17 | 50.3° | 60.0° |
H14 | C14 | C15 | F18 | 171.3° | 60.0° |
H14 | C14 | C11 | C12 | 34.6° | 155.3° |
H14 | C14 | C11 | C10 | 145.7° | 25.0° |
F19 | C15 | F17 | F18 | 119.5° | 120.0° |
C12 | C11 | C10 | C9 | 0.0° | 0.3° |
C12 | C11 | C10 | H10 | 180.0° | 179.7° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C8 | 0.2° | 0.0° |
C11 | C12 | C13 | H13 | 179.8° | 180.0° |
C11 | C10 | C9 | H10 | 180.0° | 180.0° |
C11 | C10 | C9 | C8 | 0.1° | 0.0° |
C11 | C10 | C9 | H9 | 179.9° | 179.9° |
C10 | C11 | C12 | C13 | 0.0° | 0.3° |
C10 | C11 | C12 | H12 | 180.0° | 179.8° |
C10 | C9 | C8 | H9 | 180.0° | 179.9° |
C10 | C9 | C8 | C13 | 0.3° | 0.3° |
C10 | C9 | C8 | C3 | 179.9° | 180.0° |
H10 | C10 | C9 | C8 | 179.9° | 180.0° |
H10 | C10 | C9 | H9 | 0.1° | 0.1° |
C9 | C8 | C13 | C12 | 0.4° | 0.4° |
C9 | C8 | C13 | C3 | 179.7° | 179.6° |
C9 | C8 | C13 | H13 | 179.7° | 179.7° |
C9 | C8 | C3 | C2 | 34.5° | 179.9° |
C9 | C8 | C3 | C4 | 145.3° | 0.3° |
H9 | C9 | C8 | C13 | 179.7° | 179.8° |
H9 | C9 | C8 | C3 | 0.0° | 0.1° |
C12 | C13 | C8 | H13 | 180.0° | 180.0° |
C12 | C13 | C8 | C3 | 179.9° | 180.0° |
H12 | C12 | C13 | C8 | 179.8° | 179.9° |
H12 | C12 | C13 | H13 | 0.2° | 0.1° |
C13 | C8 | C3 | C2 | 145.7° | 0.3° |
C13 | C8 | C3 | C4 | 34.4° | 179.9° |
H13 | C13 | C8 | C3 | 0.1° | 0.0° |
C8 | C3 | C2 | C4 | 179.9° | 179.7° |
C8 | C3 | C2 | C1 | 179.9° | 180.0° |
C8 | C3 | C2 | H2 | 0.1° | 0.0° |
C8 | C3 | C4 | C5 | 179.9° | 180.0° |
C8 | C3 | C4 | H4 | 0.1° | 0.1° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.2° | 0.2° |
C2 | C3 | C4 | H4 | 179.8° | 179.7° |
C3 | C2 | C1 | C6 | 0.2° | 0.0° |
C3 | C2 | C1 | H1 | 179.8° | 180.0° |
C4 | C3 | C2 | C1 | 0.2° | 0.3° |
C4 | C3 | C2 | H2 | 179.8° | 179.8° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.1° | 0.1° |
C3 | C4 | C5 | F7 | 179.8° | 180.0° |
C2 | C1 | C6 | C5 | 0.1° | 0.3° |
C2 | C1 | C6 | H1 | 180.0° | 180.0° |
C2 | C1 | C6 | H6 | 179.9° | 179.9° |
H2 | C2 | C1 | C6 | 179.8° | 180.0° |
H2 | C2 | C1 | H1 | 0.2° | 0.0° |
C4 | C5 | C6 | F7 | 179.9° | 180.0° |
C4 | C5 | C6 | C1 | 0.1° | 0.3° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
H4 | C4 | C5 | C6 | 179.9° | 180.0° |
H4 | C4 | C5 | F7 | 0.2° | 0.0° |
C5 | C6 | C1 | H6 | 180.0° | 179.7° |
C5 | C6 | C1 | H1 | 179.9° | 179.7° |
F7 | C5 | C6 | C1 | 179.8° | 179.7° |
F7 | C5 | C6 | H6 | 0.2° | 0.0° |
H6 | C6 | C1 | H1 | 0.1° | 0.0° |