MCK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C1 | sing | 1.48Å | 1.51Å | |
C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
O10 | C2 | sing | 1.36Å | 1.36Å | |
C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
C3 | O11 | sing | 1.36Å | 1.36Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
N9 | C7 | sing | 1.35Å | 1.34Å | |
O8 | C7 | doub | 1.22Å | 1.22Å | |
C12 | N9 | sing | 1.47Å | 1.46Å | |
N9 | HN9 | sing | 0.97Å | 1.00Å | |
O10 | HO10 | sing | 0.97Å | 0.95Å | |
O11 | HO11 | sing | 0.97Å | 0.95Å | |
C13 | C12 | sing | 1.51Å | 1.51Å | |
C14 | C12 | sing | 1.53Å | 1.53Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
O16 | C13 | doub | 1.21Å | 1.22Å | |
C13 | O17 | sing | 1.34Å | 1.46Å | |
O15 | C14 | sing | 1.45Å | 1.43Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
O15 | C24 | sing | 1.34Å | 1.46Å | |
C18 | O17 | sing | 1.45Å | 1.43Å | |
C18 | C19 | sing | 1.53Å | 1.53Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C21 | C19 | sing | 1.51Å | 1.50Å | |
C19 | N20 | sing | 1.46Å | 1.46Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
N20 | C29 | sing | 1.35Å | 1.33Å | |
N20 | HN20 | sing | 0.97Å | 1.00Å | |
O22 | C21 | doub | 1.21Å | 1.22Å | |
C21 | O23 | sing | 1.34Å | 1.45Å | |
O23 | HO23 | sing | 0.97Å | 0.95Å | |
C24 | C26 | sing | 1.51Å | 1.51Å | |
C24 | O25 | doub | 1.21Å | 1.22Å | |
N27 | C26 | sing | 1.47Å | 1.45Å | |
C26 | C28 | sing | 1.53Å | 1.52Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
N27 | HN27 | sing | 1.01Å | 1.00Å | |
N27 | HN2A | sing | 1.01Å | 1.00Å | |
C28 | O45 | sing | 1.43Å | 1.43Å | |
C28 | H28 | sing | 1.09Å | 1.10Å | |
C28 | H28A | sing | 1.09Å | 1.10Å | |
O30 | C29 | doub | 1.22Å | 1.22Å | |
C29 | C31 | sing | 1.48Å | 1.50Å | |
C31 | C32 | doub | 1.40Å | 1.39Å | Aromatic |
C31 | C36 | sing | 1.40Å | 1.39Å | Aromatic |
O37 | C32 | sing | 1.36Å | 1.36Å | |
C32 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
C33 | O38 | sing | 1.36Å | 1.36Å | |
C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
C35 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
C34 | H34 | sing | 1.08Å | 1.08Å | |
C36 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
C35 | H35 | sing | 1.08Å | 1.08Å | |
C36 | H36 | sing | 1.08Å | 1.08Å | |
O37 | HO37 | sing | 0.97Å | 0.95Å | |
O38 | HO38 | sing | 0.97Å | 0.95Å | |
O45 | HO45 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | C1 | C2 | 121.4° | 120.2° |
C7 | C1 | C6 | 119.5° | 120.1° |
C1 | C7 | N9 | 119.7° | 120.0° |
C1 | C7 | O8 | 118.6° | 119.9° |
C2 | C1 | C6 | 119.2° | 119.7° |
C1 | C2 | O10 | 121.2° | 120.2° |
C1 | C2 | C3 | 120.2° | 119.7° |
C1 | C6 | C5 | 120.4° | 120.0° |
C1 | C6 | H6 | 119.8° | 120.0° |
O10 | C2 | C3 | 118.6° | 120.2° |
C2 | O10 | HO10 | 109.5° | 114.0° |
C2 | C3 | O11 | 119.3° | 120.0° |
C2 | C3 | C4 | 120.8° | 120.0° |
O11 | C3 | C4 | 119.9° | 120.0° |
C3 | O11 | HO11 | 109.5° | 114.0° |
C3 | C4 | C5 | 119.4° | 120.3° |
C3 | C4 | H4 | 120.3° | 119.8° |
C5 | C4 | H4 | 120.3° | 119.8° |
C4 | C5 | C6 | 120.1° | 120.4° |
C4 | C5 | H5 | 120.0° | 119.9° |
C6 | C5 | H5 | 120.0° | 119.8° |
C5 | C6 | H6 | 119.8° | 120.0° |
N9 | C7 | O8 | 121.6° | 120.1° |
C7 | N9 | C12 | 122.8° | 119.9° |
C7 | N9 | HN9 | 118.6° | 120.0° |
C12 | N9 | HN9 | 118.6° | 120.0° |
N9 | C12 | C13 | 111.7° | 109.5° |
N9 | C12 | C14 | 111.5° | 109.5° |
N9 | C12 | H12 | 106.8° | 109.4° |
C13 | C12 | C14 | 110.5° | 109.5° |
C13 | C12 | H12 | 108.0° | 109.5° |
C12 | C13 | O16 | 120.3° | 120.0° |
C12 | C13 | O17 | 120.1° | 120.0° |
C14 | C12 | H12 | 108.2° | 109.5° |
C12 | C14 | O15 | 110.1° | 109.5° |
C12 | C14 | H14 | 109.3° | 109.5° |
C12 | C14 | H14A | 109.3° | 109.5° |
O16 | C13 | O17 | 119.6° | 120.0° |
C13 | O17 | C18 | 122.8° | 117.0° |
O15 | C14 | H14 | 109.2° | 109.5° |
O15 | C14 | H14A | 109.3° | 109.4° |
C14 | O15 | C24 | 121.3° | 117.0° |
H14 | C14 | H14A | 109.7° | 109.4° |
O15 | C24 | C26 | 121.7° | 120.0° |
O15 | C24 | O25 | 117.9° | 120.0° |
O17 | C18 | C19 | 111.2° | 109.5° |
O17 | C18 | H18 | 108.9° | 109.5° |
O17 | C18 | H18A | 108.9° | 109.5° |
C19 | C18 | H18 | 108.9° | 109.5° |
C19 | C18 | H18A | 108.9° | 109.5° |
C18 | C19 | C21 | 110.8° | 109.5° |
C18 | C19 | N20 | 110.4° | 109.5° |
C18 | C19 | H19 | 108.8° | 109.5° |
H18 | C18 | H18A | 110.0° | 109.4° |
C21 | C19 | N20 | 111.9° | 109.5° |
C21 | C19 | H19 | 107.2° | 109.4° |
C19 | C21 | O22 | 120.4° | 120.0° |
C19 | C21 | O23 | 120.7° | 120.0° |
N20 | C19 | H19 | 107.6° | 109.5° |
C19 | N20 | C29 | 123.2° | 120.0° |
C19 | N20 | HN20 | 118.4° | 120.0° |
C29 | N20 | HN20 | 118.4° | 120.0° |
N20 | C29 | O30 | 122.8° | 119.9° |
N20 | C29 | C31 | 117.8° | 120.0° |
O22 | C21 | O23 | 118.9° | 120.0° |
C21 | O23 | HO23 | 109.5° | 117.0° |
C26 | C24 | O25 | 120.4° | 120.0° |
C24 | C26 | N27 | 111.4° | 109.5° |
C24 | C26 | C28 | 110.4° | 109.5° |
C24 | C26 | H26 | 107.4° | 109.5° |
N27 | C26 | C28 | 108.9° | 109.5° |
N27 | C26 | H26 | 108.9° | 109.5° |
C26 | N27 | HN27 | 109.5° | 111.0° |
C26 | N27 | HN2A | 109.4° | 111.0° |
C28 | C26 | H26 | 109.9° | 109.5° |
C26 | C28 | O45 | 108.8° | 109.4° |
C26 | C28 | H28 | 109.7° | 109.5° |
C26 | C28 | H28A | 109.7° | 109.5° |
HN27 | N27 | HN2A | 109.5° | 111.0° |
O45 | C28 | H28 | 109.7° | 109.5° |
O45 | C28 | H28A | 109.7° | 109.5° |
C28 | O45 | HO45 | 109.5° | 114.0° |
H28 | C28 | H28A | 109.2° | 109.5° |
O30 | C29 | C31 | 119.4° | 120.0° |
C29 | C31 | C32 | 120.9° | 120.1° |
C29 | C31 | C36 | 119.3° | 120.2° |
C32 | C31 | C36 | 119.8° | 119.7° |
C31 | C32 | O37 | 120.1° | 120.2° |
C31 | C32 | C33 | 120.2° | 119.6° |
C31 | C36 | C35 | 120.0° | 120.0° |
C31 | C36 | H36 | 120.0° | 120.0° |
O37 | C32 | C33 | 119.7° | 120.2° |
C32 | O37 | HO37 | 109.5° | 114.0° |
C32 | C33 | O38 | 120.5° | 120.0° |
C32 | C33 | C34 | 120.0° | 120.0° |
O38 | C33 | C34 | 119.5° | 120.0° |
C33 | O38 | HO38 | 109.5° | 114.1° |
C33 | C34 | C35 | 119.8° | 120.3° |
C33 | C34 | H34 | 120.1° | 119.8° |
C35 | C34 | H34 | 120.1° | 119.8° |
C34 | C35 | C36 | 120.3° | 120.4° |
C34 | C35 | H35 | 119.9° | 119.8° |
C36 | C35 | H35 | 119.8° | 119.8° |
C35 | C36 | H36 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C7 | C1 | C2 | C6 | 179.1° | 179.7° |
C7 | C1 | C2 | O10 | 0.6° | 0.3° |
C7 | C1 | C2 | C3 | 179.5° | 179.8° |
C7 | C1 | C6 | C5 | 179.5° | 179.8° |
C7 | C1 | C6 | H6 | 0.5° | 0.3° |
C1 | C7 | N9 | O8 | 176.8° | 180.0° |
C1 | C7 | N9 | C12 | 169.9° | 180.0° |
C1 | C7 | N9 | HN9 | 10.1° | 0.1° |
C1 | C2 | O10 | C3 | 179.9° | 179.9° |
C1 | C2 | C3 | O11 | 179.9° | 180.0° |
C1 | C2 | C3 | C4 | 0.2° | 0.0° |
C2 | C1 | C6 | C5 | 0.4° | 0.0° |
C2 | C1 | C6 | H6 | 179.6° | 180.0° |
C2 | C1 | C7 | N9 | 19.3° | 180.0° |
C2 | C1 | C7 | O8 | 163.8° | 0.0° |
C1 | C2 | O10 | HO10 | 180.0° | 90.0° |
C6 | C1 | C2 | O10 | 179.7° | 179.9° |
C6 | C1 | C2 | C3 | 0.4° | 0.0° |
C1 | C6 | C5 | C4 | 0.1° | 0.0° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | H5 | 179.9° | 180.0° |
C6 | C1 | C7 | N9 | 159.8° | 0.2° |
C6 | C1 | C7 | O8 | 17.1° | 179.7° |
O10 | C2 | C3 | O11 | 0.0° | 0.0° |
O10 | C2 | C3 | C4 | 179.9° | 180.0° |
C2 | C3 | O11 | C4 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.1° |
C2 | C3 | C4 | H4 | 179.9° | 180.0° |
C3 | C2 | O10 | HO10 | 0.1° | 90.0° |
C2 | C3 | O11 | HO11 | 180.0° | 90.0° |
O11 | C3 | C4 | C5 | 179.9° | 179.9° |
O11 | C3 | C4 | H4 | 0.1° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.1° | 0.1° |
C3 | C4 | C5 | H5 | 179.9° | 180.0° |
C4 | C3 | O11 | HO11 | 0.0° | 90.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 179.8° | 180.0° |
H4 | C4 | C5 | C6 | 179.9° | 180.0° |
H4 | C4 | C5 | H5 | 0.1° | 0.0° |
H5 | C5 | C6 | H6 | 0.2° | 0.0° |
C7 | N9 | C12 | HN9 | 180.0° | 179.9° |
C7 | N9 | C12 | C13 | 162.4° | 60.0° |
C7 | N9 | C12 | C14 | 73.4° | 60.1° |
C7 | N9 | C12 | H12 | 44.5° | 180.0° |
O8 | C7 | N9 | C12 | 7.0° | 0.0° |
O8 | C7 | N9 | HN9 | 173.0° | 180.0° |
N9 | C12 | C13 | C14 | 124.8° | 120.0° |
N9 | C12 | C13 | H12 | 117.2° | 119.9° |
N9 | C12 | C14 | H12 | 117.2° | 119.9° |
N9 | C12 | C13 | O16 | 159.6° | 20.0° |
N9 | C12 | C13 | O17 | 20.8° | 160.0° |
N9 | C12 | C14 | O15 | 74.3° | 65.0° |
N9 | C12 | C14 | H14 | 165.7° | 55.1° |
N9 | C12 | C14 | H14A | 45.7° | 175.0° |
HN9 | N9 | C12 | C13 | 17.6° | 120.0° |
HN9 | N9 | C12 | C14 | 106.6° | 120.0° |
HN9 | N9 | C12 | H12 | 135.5° | 0.0° |
C13 | C12 | C14 | H12 | 118.0° | 120.1° |
C12 | C13 | O16 | O17 | 179.6° | 180.0° |
C13 | C12 | C14 | O15 | 50.6° | 175.0° |
C13 | C12 | C14 | H14 | 69.4° | 65.0° |
C13 | C12 | C14 | H14A | 170.6° | 55.0° |
C12 | C13 | O17 | C18 | 174.0° | 180.0° |
C14 | C12 | C13 | O16 | 34.8° | 100.0° |
C14 | C12 | C13 | O17 | 145.5° | 80.0° |
C12 | C14 | O15 | H14 | 120.0° | 120.0° |
C12 | C14 | O15 | H14A | 120.0° | 120.0° |
C12 | C14 | H14 | H14A | 119.8° | 120.0° |
C12 | C14 | O15 | C24 | 127.7° | 180.0° |
H12 | C12 | C13 | O16 | 83.3° | 139.9° |
H12 | C12 | C13 | O17 | 96.4° | 40.0° |
H12 | C12 | C14 | O15 | 168.6° | 54.9° |
H12 | C12 | C14 | H14 | 48.6° | 175.0° |
H12 | C12 | C14 | H14A | 71.4° | 65.1° |
O16 | C13 | O17 | C18 | 5.6° | 0.0° |
C13 | O17 | C18 | C19 | 115.4° | 180.0° |
C13 | O17 | C18 | H18 | 124.6° | 60.0° |
C13 | O17 | C18 | H18A | 4.6° | 60.0° |
O15 | C14 | H14 | H14A | 119.7° | 119.9° |
C14 | O15 | C24 | C26 | 53.4° | 180.0° |
C14 | O15 | C24 | O25 | 127.2° | 0.1° |
H14 | C14 | O15 | C24 | 112.3° | 59.9° |
H14A | C14 | O15 | C24 | 7.7° | 60.0° |
O15 | C24 | C26 | O25 | 179.4° | 179.9° |
O15 | C24 | C26 | N27 | 7.5° | 160.0° |
O15 | C24 | C26 | C28 | 113.6° | 80.0° |
O15 | C24 | C26 | H26 | 126.6° | 40.0° |
O17 | C18 | C19 | H18 | 120.0° | 120.0° |
O17 | C18 | C19 | H18A | 120.0° | 120.0° |
O17 | C18 | H18 | H18A | 119.3° | 120.0° |
O17 | C18 | C19 | C21 | 118.3° | 55.0° |
O17 | C18 | C19 | N20 | 6.2° | 65.0° |
O17 | C18 | C19 | H19 | 124.1° | 175.0° |
C19 | C18 | H18 | H18A | 119.3° | 120.0° |
C18 | C19 | C21 | N20 | 123.6° | 120.0° |
C18 | C19 | C21 | H19 | 118.6° | 120.0° |
C18 | C19 | N20 | H19 | 118.6° | 120.0° |
C18 | C19 | N20 | C29 | 155.1° | 155.0° |
C18 | C19 | N20 | HN20 | 24.9° | 25.0° |
C18 | C19 | C21 | O22 | 67.0° | 120.0° |
C18 | C19 | C21 | O23 | 113.3° | 60.0° |
H18 | C18 | C19 | C21 | 121.7° | 175.0° |
H18 | C18 | C19 | N20 | 113.8° | 55.0° |
H18 | C18 | C19 | H19 | 4.1° | 65.0° |
H18A | C18 | C19 | C21 | 1.7° | 65.0° |
H18A | C18 | C19 | N20 | 126.2° | 175.0° |
H18A | C18 | C19 | H19 | 115.9° | 55.0° |
C21 | C19 | N20 | H19 | 117.5° | 120.0° |
C21 | C19 | N20 | C29 | 81.0° | 85.0° |
C21 | C19 | N20 | HN20 | 99.0° | 95.0° |
C19 | C21 | O22 | O23 | 179.7° | 180.0° |
C19 | C21 | O23 | HO23 | 179.7° | 180.0° |
C19 | N20 | C29 | HN20 | 180.0° | 180.0° |
N20 | C19 | C21 | O22 | 169.3° | 0.0° |
N20 | C19 | C21 | O23 | 10.4° | 180.0° |
C19 | N20 | C29 | O30 | 2.7° | 0.0° |
C19 | N20 | C29 | C31 | 176.2° | 180.0° |
H19 | C19 | N20 | C29 | 36.5° | 35.0° |
H19 | C19 | N20 | HN20 | 143.5° | 145.0° |
H19 | C19 | C21 | O22 | 51.6° | 120.0° |
H19 | C19 | C21 | O23 | 128.1° | 60.0° |
N20 | C29 | O30 | C31 | 178.9° | 180.0° |
N20 | C29 | C31 | C32 | 63.4° | 180.0° |
N20 | C29 | C31 | C36 | 116.1° | 0.2° |
HN20 | N20 | C29 | O30 | 177.4° | 180.0° |
HN20 | N20 | C29 | C31 | 3.7° | 0.0° |
O22 | C21 | O23 | HO23 | 0.0° | 0.0° |
C24 | C26 | N27 | C28 | 121.9° | 120.0° |
C24 | C26 | N27 | H26 | 118.2° | 120.0° |
C24 | C26 | C28 | H26 | 118.2° | 120.0° |
C24 | C26 | N27 | HN27 | 180.0° | 63.9° |
C24 | C26 | N27 | HN2A | 60.0° | 60.0° |
C24 | C26 | C28 | O45 | 160.8° | 175.0° |
C24 | C26 | C28 | H28 | 79.1° | 65.0° |
C24 | C26 | C28 | H28A | 40.8° | 55.0° |
O25 | C24 | C26 | N27 | 171.9° | 20.0° |
O25 | C24 | C26 | C28 | 67.0° | 100.0° |
O25 | C24 | C26 | H26 | 52.8° | 140.0° |
N27 | C26 | C28 | H26 | 119.2° | 120.0° |
C26 | N27 | HN27 | HN2A | 120.0° | 123.9° |
N27 | C26 | C28 | O45 | 76.6° | 65.0° |
N27 | C26 | C28 | H28 | 43.4° | 55.0° |
N27 | C26 | C28 | H28A | 163.4° | 175.0° |
C28 | C26 | N27 | HN27 | 58.1° | 176.1° |
C28 | C26 | N27 | HN2A | 178.0° | 60.0° |
C26 | C28 | O45 | H28 | 120.0° | 120.0° |
C26 | C28 | O45 | H28A | 120.0° | 120.0° |
C26 | C28 | H28 | H28A | 120.2° | 120.0° |
C26 | C28 | O45 | HO45 | 180.0° | 180.0° |
H26 | C26 | N27 | HN27 | 61.8° | 56.1° |
H26 | C26 | N27 | HN2A | 58.2° | 180.0° |
H26 | C26 | C28 | O45 | 42.6° | 55.0° |
H26 | C26 | C28 | H28 | 162.6° | 175.0° |
H26 | C26 | C28 | H28A | 77.4° | 65.0° |
O45 | C28 | H28 | H28A | 120.3° | 120.0° |
H28 | C28 | O45 | HO45 | 60.0° | 60.0° |
H28A | C28 | O45 | HO45 | 60.0° | 60.0° |
O30 | C29 | C31 | C32 | 117.7° | 0.0° |
O30 | C29 | C31 | C36 | 62.9° | 179.8° |
C29 | C31 | C32 | C36 | 179.5° | 179.8° |
C29 | C31 | C32 | O37 | 0.2° | 0.0° |
C29 | C31 | C32 | C33 | 179.8° | 180.0° |
C29 | C31 | C36 | C35 | 179.8° | 179.8° |
C29 | C31 | C36 | H36 | 0.2° | 0.0° |
C31 | C32 | O37 | C33 | 179.9° | 180.0° |
C31 | C32 | C33 | O38 | 179.8° | 180.0° |
C31 | C32 | C33 | C34 | 0.1° | 0.0° |
C32 | C31 | C36 | C35 | 0.7° | 0.5° |
C32 | C31 | C36 | H36 | 179.3° | 179.8° |
C31 | C32 | O37 | HO37 | 180.0° | 90.0° |
C36 | C31 | C32 | O37 | 179.7° | 179.8° |
C36 | C31 | C32 | C33 | 0.3° | 0.2° |
C31 | C36 | C35 | C34 | 0.8° | 0.5° |
C31 | C36 | C35 | H36 | 180.0° | 179.8° |
C31 | C36 | C35 | H35 | 179.2° | 179.7° |
O37 | C32 | C33 | O38 | 0.1° | 0.1° |
O37 | C32 | C33 | C34 | 180.0° | 180.0° |
C32 | C33 | O38 | C34 | 179.9° | 179.9° |
C32 | C33 | C34 | C35 | 0.2° | 0.0° |
C32 | C33 | C34 | H34 | 179.8° | 180.0° |
C33 | C32 | O37 | HO37 | 0.0° | 90.0° |
C32 | C33 | O38 | HO38 | 180.0° | 89.9° |
O38 | C33 | C34 | C35 | 179.7° | 180.0° |
O38 | C33 | C34 | H34 | 0.2° | 0.0° |
C33 | C34 | C35 | H34 | 180.0° | 180.0° |
C33 | C34 | C35 | C36 | 0.6° | 0.3° |
C33 | C34 | C35 | H35 | 179.4° | 179.9° |
C34 | C33 | O38 | HO38 | 0.1° | 90.0° |
C34 | C35 | C36 | H35 | 180.0° | 179.8° |
C34 | C35 | C36 | H36 | 179.2° | 179.7° |
H34 | C34 | C35 | C36 | 179.5° | 179.7° |
H34 | C34 | C35 | H35 | 0.5° | 0.1° |
H35 | C35 | C36 | H36 | 0.8° | 0.1° |