0WM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | doub | 1.32Å | 1.38Å | Aromatic |
C1 | N3 | sing | 1.31Å | 1.38Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
N2 | C4 | sing | 1.33Å | 1.39Å | Aromatic |
N3 | C5 | doub | 1.34Å | 1.38Å | Aromatic |
C4 | N11 | sing | 1.38Å | 1.42Å | |
C4 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C6 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
C7 | N26 | sing | 1.40Å | 1.43Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C10 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
C9 | O20 | sing | 1.36Å | 1.38Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
N11 | C16 | sing | 1.40Å | 1.43Å | |
N11 | HN11 | sing | 0.97Å | 1.00Å | |
C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | CL1 | sing | 1.74Å | 1.72Å | |
C15 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | F18 | sing | 1.35Å | 1.33Å | |
C16 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C17 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.08Å | |
O20 | C21 | sing | 1.43Å | 1.43Å | |
C21 | C22 | sing | 1.54Å | 1.54Å | |
C21 | C25 | sing | 1.55Å | 1.51Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C22 | O23 | sing | 1.43Å | 1.43Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
O23 | C24 | sing | 1.44Å | 1.42Å | |
C25 | C24 | sing | 1.55Å | 1.51Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C24 | H24A | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H25A | sing | 1.09Å | 1.10Å | |
N26 | C27 | sing | 1.35Å | 1.39Å | |
N26 | HN26 | sing | 0.97Å | 1.00Å | |
O29 | C27 | doub | 1.22Å | 1.21Å | |
C27 | C28 | sing | 1.47Å | 1.49Å | |
C28 | C30 | doub | 1.33Å | 1.35Å | |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C30 | C31 | sing | 1.51Å | 1.53Å | |
C30 | H30 | sing | 1.08Å | 1.08Å | |
N32 | C31 | sing | 1.47Å | 1.49Å | |
C31 | H31 | sing | 1.09Å | 1.10Å | |
C31 | H31A | sing | 1.09Å | 1.10Å | |
C33 | N32 | sing | 1.47Å | 1.49Å | |
C34 | N32 | sing | 1.47Å | 1.49Å | |
C33 | H33 | sing | 1.09Å | 1.10Å | |
C33 | H33A | sing | 1.09Å | 1.10Å | |
C33 | H33B | sing | 1.09Å | 1.10Å | |
C34 | H34 | sing | 1.09Å | 1.10Å | |
C34 | H34A | sing | 1.09Å | 1.10Å | |
C34 | H34B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | N3 | 118.8° | 123.0° |
N2 | C1 | H1 | 120.6° | 118.5° |
C1 | N2 | C4 | 121.6° | 121.5° |
N3 | C1 | H1 | 120.6° | 118.5° |
C1 | N3 | C5 | 120.5° | 120.5° |
N2 | C4 | N11 | 117.8° | 120.9° |
N2 | C4 | C6 | 120.0° | 118.2° |
N3 | C5 | C6 | 121.4° | 118.7° |
N3 | C5 | C10 | 117.6° | 121.8° |
N11 | C4 | C6 | 122.1° | 120.9° |
C4 | N11 | C16 | 125.6° | 120.0° |
C4 | N11 | HN11 | 117.2° | 120.0° |
C4 | C6 | C5 | 117.6° | 118.2° |
C4 | C6 | C8 | 124.0° | 122.0° |
C6 | C5 | C10 | 121.0° | 119.5° |
C5 | C6 | C8 | 118.4° | 119.8° |
C5 | C10 | C9 | 120.5° | 119.8° |
C5 | C10 | H10 | 119.7° | 120.1° |
C6 | C8 | C7 | 120.7° | 119.5° |
C6 | C8 | H8 | 119.7° | 120.2° |
C8 | C7 | C9 | 120.0° | 120.5° |
C8 | C7 | N26 | 124.7° | 119.8° |
C7 | C8 | H8 | 119.6° | 120.3° |
C9 | C7 | N26 | 115.3° | 119.7° |
C7 | C9 | C10 | 119.4° | 120.9° |
C7 | C9 | O20 | 117.9° | 119.5° |
C7 | N26 | C27 | 131.7° | 120.0° |
C7 | N26 | HN26 | 114.2° | 120.0° |
C10 | C9 | O20 | 122.7° | 119.6° |
C9 | C10 | H10 | 119.8° | 120.1° |
C9 | O20 | C21 | 125.4° | 117.0° |
C16 | N11 | HN11 | 117.2° | 120.0° |
N11 | C16 | C14 | 126.3° | 120.1° |
N11 | C16 | C17 | 115.6° | 120.0° |
C13 | C12 | C14 | 120.6° | 120.1° |
C13 | C12 | CL1 | 119.6° | 120.0° |
C12 | C13 | C15 | 119.0° | 120.1° |
C12 | C13 | F18 | 121.4° | 120.0° |
C14 | C12 | CL1 | 119.7° | 120.0° |
C12 | C14 | C16 | 120.5° | 119.9° |
C12 | C14 | H14 | 119.8° | 120.0° |
C15 | C13 | F18 | 119.5° | 120.0° |
C13 | C15 | C17 | 120.7° | 120.1° |
C13 | C15 | H15 | 119.6° | 120.0° |
C16 | C14 | H14 | 119.8° | 120.1° |
C14 | C16 | C17 | 118.1° | 119.9° |
C17 | C15 | H15 | 119.7° | 120.0° |
C15 | C17 | C16 | 121.1° | 120.0° |
C15 | C17 | H17 | 119.5° | 120.0° |
C16 | C17 | H17 | 119.5° | 120.0° |
O20 | C21 | C22 | 111.4° | 110.9° |
O20 | C21 | C25 | 115.0° | 110.9° |
O20 | C21 | H21 | 110.3° | 110.7° |
C22 | C21 | C25 | 101.5° | 102.3° |
C22 | C21 | H21 | 108.9° | 110.9° |
C21 | C22 | O23 | 109.6° | 107.6° |
C21 | C22 | H22 | 109.4° | 109.8° |
C21 | C22 | H22A | 109.4° | 109.8° |
C25 | C21 | H21 | 109.3° | 111.0° |
C21 | C25 | C24 | 103.6° | 100.9° |
C21 | C25 | H25 | 110.9° | 111.2° |
C21 | C25 | H25A | 110.9° | 111.1° |
O23 | C22 | H22 | 109.5° | 109.8° |
O23 | C22 | H22A | 109.4° | 109.9° |
C22 | O23 | C24 | 107.4° | 110.0° |
H22 | C22 | H22A | 109.5° | 109.9° |
O23 | C24 | C25 | 107.3° | 105.2° |
O23 | C24 | H24 | 110.0° | 110.3° |
O23 | C24 | H24A | 110.0° | 110.3° |
C25 | C24 | H24 | 110.0° | 110.3° |
C25 | C24 | H24A | 110.0° | 110.3° |
C24 | C25 | H25 | 110.9° | 111.2° |
C24 | C25 | H25A | 110.9° | 111.1° |
H24 | C24 | H24A | 109.5° | 110.3° |
H25 | C25 | H25A | 109.5° | 111.0° |
C27 | N26 | HN26 | 114.2° | 120.0° |
N26 | C27 | O29 | 122.1° | 120.0° |
N26 | C27 | C28 | 116.3° | 120.0° |
O29 | C27 | C28 | 121.6° | 120.0° |
C27 | C28 | C30 | 122.6° | 120.0° |
C27 | C28 | H28 | 118.7° | 120.0° |
C30 | C28 | H28 | 118.7° | 120.1° |
C28 | C30 | C31 | 118.2° | 120.0° |
C28 | C30 | H30 | 120.9° | 120.0° |
C31 | C30 | H30 | 120.9° | 120.0° |
C30 | C31 | N32 | 118.2° | 109.5° |
C30 | C31 | H31 | 107.3° | 109.5° |
C30 | C31 | H31A | 107.2° | 109.5° |
N32 | C31 | H31 | 107.2° | 109.5° |
N32 | C31 | H31A | 107.2° | 109.5° |
C31 | N32 | C33 | 115.7° | 111.0° |
C31 | N32 | C34 | 111.1° | 111.0° |
H31 | C31 | H31A | 109.5° | 109.4° |
C33 | N32 | C34 | 110.1° | 111.0° |
N32 | C33 | H33 | 109.5° | 109.5° |
N32 | C33 | H33A | 109.5° | 109.4° |
N32 | C33 | H33B | 109.5° | 109.4° |
N32 | C34 | H34 | 109.5° | 109.5° |
N32 | C34 | H34A | 109.5° | 109.4° |
N32 | C34 | H34B | 109.5° | 109.5° |
H33 | C33 | H33A | 109.5° | 109.5° |
H33 | C33 | H33B | 109.5° | 109.5° |
H33A | C33 | H33B | 109.4° | 109.5° |
H34 | C34 | H34A | 109.5° | 109.5° |
H34 | C34 | H34B | 109.5° | 109.5° |
H34A | C34 | H34B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | N3 | H1 | 180.0° | 179.8° |
N2 | C1 | N3 | C5 | 0.4° | 0.1° |
C1 | N2 | C4 | N11 | 177.1° | 180.0° |
C1 | N2 | C4 | C6 | 0.9° | 0.1° |
N3 | C1 | N2 | C4 | 0.6° | 0.1° |
C1 | N3 | C5 | C6 | 0.4° | 0.1° |
C1 | N3 | C5 | C10 | 179.8° | 180.0° |
H1 | C1 | N2 | C4 | 179.4° | 179.7° |
H1 | C1 | N3 | C5 | 179.6° | 179.7° |
N2 | C4 | N11 | C6 | 177.9° | 179.9° |
N2 | C4 | C6 | C5 | 0.9° | 0.1° |
N2 | C4 | C6 | C8 | 179.4° | 180.0° |
N2 | C4 | N11 | C16 | 10.3° | 6.0° |
N2 | C4 | N11 | HN11 | 169.7° | 174.1° |
N3 | C5 | C6 | C4 | 0.7° | 0.1° |
N3 | C5 | C6 | C10 | 179.8° | 179.9° |
N3 | C5 | C6 | C8 | 179.6° | 180.0° |
N3 | C5 | C10 | C9 | 179.6° | 180.0° |
N3 | C5 | C10 | H10 | 0.4° | 0.1° |
N11 | C4 | C6 | C5 | 177.0° | 180.0° |
N11 | C4 | C6 | C8 | 2.7° | 0.1° |
C4 | N11 | C16 | HN11 | 180.0° | 179.9° |
C4 | N11 | C16 | C14 | 6.6° | 36.4° |
C4 | N11 | C16 | C17 | 170.8° | 143.6° |
C4 | C6 | C5 | C8 | 179.7° | 179.9° |
C4 | C6 | C5 | C10 | 179.5° | 180.0° |
C4 | C6 | C8 | C7 | 179.9° | 180.0° |
C4 | C6 | C8 | H8 | 0.1° | 0.0° |
C6 | C4 | N11 | C16 | 167.6° | 174.1° |
C6 | C4 | N11 | HN11 | 12.4° | 5.8° |
C5 | C6 | C8 | C7 | 0.4° | 0.1° |
C5 | C6 | C8 | H8 | 179.6° | 180.0° |
C6 | C5 | C10 | C9 | 0.2° | 0.1° |
C6 | C5 | C10 | H10 | 179.8° | 180.0° |
C10 | C5 | C6 | C8 | 0.2° | 0.1° |
C5 | C10 | C9 | C7 | 0.4° | 0.0° |
C5 | C10 | C9 | H10 | 180.0° | 179.9° |
C5 | C10 | C9 | O20 | 179.9° | 180.0° |
C6 | C8 | C7 | H8 | 180.0° | 179.9° |
C6 | C8 | C7 | C9 | 1.0° | 0.0° |
C6 | C8 | C7 | N26 | 178.9° | 179.9° |
C8 | C7 | C9 | N26 | 178.1° | 180.0° |
C8 | C7 | C9 | C10 | 1.0° | 0.0° |
C8 | C7 | C9 | O20 | 179.3° | 180.0° |
C8 | C7 | N26 | C27 | 3.0° | 24.3° |
C8 | C7 | N26 | HN26 | 177.0° | 155.7° |
C9 | C7 | C8 | H8 | 179.0° | 180.0° |
C7 | C9 | C10 | O20 | 179.7° | 180.0° |
C7 | C9 | C10 | H10 | 179.6° | 180.0° |
C7 | C9 | O20 | C21 | 179.0° | 179.6° |
C9 | C7 | N26 | C27 | 179.0° | 155.7° |
C9 | C7 | N26 | HN26 | 1.0° | 24.3° |
N26 | C7 | C8 | H8 | 1.1° | 0.0° |
N26 | C7 | C9 | C10 | 179.1° | 180.0° |
N26 | C7 | C9 | O20 | 1.2° | 0.0° |
C7 | N26 | C27 | HN26 | 180.0° | 180.0° |
C7 | N26 | C27 | O29 | 0.6° | 5.1° |
C7 | N26 | C27 | C28 | 177.7° | 174.8° |
C10 | C9 | O20 | C21 | 0.6° | 0.4° |
O20 | C9 | C10 | H10 | 0.1° | 0.1° |
C9 | O20 | C21 | C22 | 176.1° | 85.1° |
C9 | O20 | C21 | C25 | 69.1° | 162.0° |
C9 | O20 | C21 | H21 | 55.1° | 38.4° |
N11 | C16 | C14 | C12 | 177.2° | 180.0° |
N11 | C16 | C14 | C17 | 177.4° | 180.0° |
N11 | C16 | C14 | H14 | 2.7° | 0.0° |
N11 | C16 | C17 | C15 | 177.6° | 179.7° |
N11 | C16 | C17 | H17 | 2.4° | 0.0° |
HN11 | N11 | C16 | C14 | 173.4° | 143.5° |
HN11 | N11 | C16 | C17 | 9.2° | 36.5° |
C13 | C12 | C14 | CL1 | 179.5° | 179.8° |
C12 | C13 | C15 | F18 | 179.9° | 179.9° |
C13 | C12 | C14 | C16 | 0.0° | 0.2° |
C13 | C12 | C14 | H14 | 179.9° | 179.7° |
C12 | C13 | C15 | C17 | 0.3° | 0.1° |
C12 | C13 | C15 | H15 | 179.7° | 180.0° |
C14 | C12 | C13 | C15 | 0.3° | 0.2° |
C14 | C12 | C13 | F18 | 179.8° | 179.7° |
C12 | C14 | C16 | H14 | 180.0° | 180.0° |
C12 | C14 | C16 | C17 | 0.1° | 0.0° |
CL1 | C12 | C13 | C15 | 179.3° | 180.0° |
CL1 | C12 | C13 | F18 | 0.6° | 0.0° |
CL1 | C12 | C14 | C16 | 179.5° | 180.0° |
CL1 | C12 | C14 | H14 | 0.5° | 0.0° |
C13 | C15 | C17 | H15 | 180.0° | 179.9° |
C13 | C15 | C17 | C16 | 0.1° | 0.3° |
C13 | C15 | C17 | H17 | 179.9° | 180.0° |
F18 | C13 | C15 | C17 | 179.8° | 180.0° |
F18 | C13 | C15 | H15 | 0.2° | 0.1° |
C14 | C16 | C17 | C15 | 0.1° | 0.3° |
C14 | C16 | C17 | H17 | 179.9° | 180.0° |
H14 | C14 | C16 | C17 | 179.9° | 180.0° |
C15 | C17 | C16 | H17 | 180.0° | 179.7° |
H15 | C15 | C17 | C16 | 179.9° | 179.8° |
H15 | C15 | C17 | H17 | 0.1° | 0.1° |
O20 | C21 | C22 | C25 | 122.9° | 118.2° |
O20 | C21 | C22 | H21 | 121.9° | 123.4° |
O20 | C21 | C25 | H21 | 124.7° | 123.5° |
O20 | C21 | C22 | O23 | 104.5° | 139.5° |
O20 | C21 | C22 | H22 | 15.5° | 20.1° |
O20 | C21 | C22 | H22A | 135.5° | 100.9° |
O20 | C21 | C25 | C24 | 90.8° | 152.3° |
O20 | C21 | C25 | H25 | 150.1° | 89.7° |
O20 | C21 | C25 | H25A | 28.2° | 34.5° |
C22 | C21 | C25 | H21 | 114.9° | 118.3° |
C21 | C22 | O23 | H22 | 120.0° | 119.4° |
C21 | C22 | O23 | H22A | 120.0° | 119.5° |
C21 | C22 | H22 | H22A | 120.0° | 120.9° |
C21 | C22 | O23 | C24 | 1.4° | 1.7° |
C22 | C21 | C25 | C24 | 29.5° | 34.1° |
C22 | C21 | C25 | H25 | 89.5° | 152.1° |
C22 | C21 | C25 | H25A | 148.6° | 83.8° |
C25 | C21 | C22 | O23 | 18.3° | 21.3° |
C25 | C21 | C22 | H22 | 138.3° | 98.2° |
C25 | C21 | C22 | H22A | 101.7° | 140.8° |
C21 | C25 | C24 | O23 | 32.6° | 36.4° |
C21 | C25 | C24 | H25 | 119.1° | 118.0° |
C21 | C25 | C24 | H25A | 119.1° | 117.9° |
C21 | C25 | C24 | H24 | 87.1° | 155.4° |
C21 | C25 | C24 | H24A | 152.2° | 82.6° |
C21 | C25 | H25 | H25A | 122.7° | 124.2° |
H21 | C21 | C22 | O23 | 133.6° | 97.0° |
H21 | C21 | C22 | H22 | 106.4° | 143.5° |
H21 | C21 | C22 | H22A | 13.6° | 22.5° |
H21 | C21 | C25 | C24 | 144.5° | 84.2° |
H21 | C21 | C25 | H25 | 25.4° | 33.8° |
H21 | C21 | C25 | H25A | 96.4° | 157.9° |
O23 | C22 | H22 | H22A | 120.0° | 121.0° |
C22 | O23 | C24 | C25 | 21.0° | 24.4° |
C22 | O23 | C24 | H24 | 98.6° | 143.4° |
C22 | O23 | C24 | H24A | 140.7° | 94.5° |
H22 | C22 | O23 | C24 | 118.6° | 121.2° |
H22A | C22 | O23 | C24 | 121.4° | 117.8° |
O23 | C24 | C25 | H24 | 119.7° | 119.0° |
O23 | C24 | C25 | H24A | 119.7° | 118.9° |
O23 | C24 | H24 | H24A | 121.0° | 122.1° |
O23 | C24 | C25 | H25 | 86.5° | 154.4° |
O23 | C24 | C25 | H25A | 151.7° | 81.5° |
C25 | C24 | H24 | H24A | 121.0° | 122.1° |
C24 | C25 | H25 | H25A | 122.7° | 124.2° |
H24 | C24 | C25 | H25 | 153.9° | 86.7° |
H24 | C24 | C25 | H25A | 32.0° | 37.5° |
H24A | C24 | C25 | H25 | 33.2° | 35.4° |
H24A | C24 | C25 | H25A | 88.7° | 159.6° |
N26 | C27 | O29 | C28 | 178.2° | 180.0° |
N26 | C27 | C28 | C30 | 172.5° | 180.0° |
N26 | C27 | C28 | H28 | 7.5° | 0.0° |
HN26 | N26 | C27 | O29 | 179.4° | 174.9° |
HN26 | N26 | C27 | C28 | 2.3° | 5.1° |
O29 | C27 | C28 | C30 | 5.8° | 0.1° |
O29 | C27 | C28 | H28 | 174.2° | 180.0° |
C27 | C28 | C30 | H28 | 180.0° | 180.0° |
C27 | C28 | C30 | C31 | 178.3° | 180.0° |
C27 | C28 | C30 | H30 | 1.7° | 0.1° |
C28 | C30 | C31 | H30 | 180.0° | 179.9° |
C28 | C30 | C31 | N32 | 146.2° | 125.0° |
C28 | C30 | C31 | H31 | 25.0° | 115.0° |
C28 | C30 | C31 | H31A | 92.5° | 4.9° |
H28 | C28 | C30 | C31 | 1.7° | 0.1° |
H28 | C28 | C30 | H30 | 178.3° | 179.9° |
C30 | C31 | N32 | H31 | 121.3° | 120.0° |
C30 | C31 | N32 | H31A | 121.2° | 120.1° |
C30 | C31 | H31 | H31A | 116.0° | 120.0° |
C30 | C31 | N32 | C33 | 13.2° | 66.0° |
C30 | C31 | N32 | C34 | 139.6° | 170.0° |
H30 | C30 | C31 | N32 | 33.7° | 54.9° |
H30 | C30 | C31 | H31 | 155.0° | 65.1° |
H30 | C30 | C31 | H31A | 87.5° | 175.0° |
N32 | C31 | H31 | H31A | 116.0° | 120.0° |
C31 | N32 | C33 | C34 | 126.9° | 123.9° |
C31 | N32 | C33 | H33 | 180.0° | 60.0° |
C31 | N32 | C33 | H33A | 60.0° | 180.0° |
C31 | N32 | C33 | H33B | 60.0° | 60.0° |
C31 | N32 | C34 | H34 | 180.0° | 60.0° |
C31 | N32 | C34 | H34A | 60.0° | 180.0° |
C31 | N32 | C34 | H34B | 60.0° | 60.0° |
H31 | C31 | N32 | C33 | 108.1° | 54.0° |
H31 | C31 | N32 | C34 | 18.3° | 70.0° |
H31A | C31 | N32 | C33 | 134.4° | 173.9° |
H31A | C31 | N32 | C34 | 99.1° | 50.0° |
N32 | C33 | H33 | H33A | 120.0° | 119.9° |
N32 | C33 | H33 | H33B | 120.0° | 120.0° |
N32 | C33 | H33A | H33B | 120.0° | 120.0° |
C33 | N32 | C34 | H34 | 50.5° | 176.1° |
C33 | N32 | C34 | H34A | 69.5° | 56.0° |
C33 | N32 | C34 | H34B | 170.5° | 63.9° |
C34 | N32 | C33 | H33 | 53.1° | 63.9° |
C34 | N32 | C33 | H33A | 173.1° | 56.0° |
C34 | N32 | C33 | H33B | 66.9° | 176.0° |
N32 | C34 | H34 | H34A | 120.0° | 120.0° |
N32 | C34 | H34 | H34B | 120.0° | 120.0° |
N32 | C34 | H34A | H34B | 120.0° | 119.9° |
H33 | C33 | H33A | H33B | 120.0° | 120.1° |
H34 | C34 | H34A | H34B | 120.0° | 120.1° |