MER
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O6 | doub | 1.21Å | 1.20Å | |
C1 | C3 | sing | 1.51Å | 1.50Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C5 | C2 | doub | 1.35Å | 1.33Å | |
C2 | C18 | sing | 1.51Å | 1.50Å | |
C2 | S14 | sing | 1.76Å | 1.69Å | |
C4 | C3 | sing | 1.53Å | 1.55Å | |
C3 | C7 | sing | 1.53Å | 1.55Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
N10 | C4 | sing | 1.47Å | 1.46Å | |
C4 | C18 | sing | 1.54Å | 1.55Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C11 | C5 | sing | 1.41Å | 1.48Å | |
N10 | C5 | sing | 1.40Å | 1.26Å | |
O8 | C7 | sing | 1.43Å | 1.42Å | |
C7 | C9 | sing | 1.53Å | 1.52Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C9 | H9B | sing | 1.09Å | 1.10Å | |
N10 | HN10 | sing | 0.97Å | 1.00Å | |
O13 | C11 | doub | 1.22Å | 1.25Å | |
C11 | O12 | sing | 1.35Å | 1.27Å | |
O12 | HO12 | sing | 0.97Å | 0.95Å | |
S14 | C15 | sing | 1.81Å | 1.77Å | |
C16 | C15 | sing | 1.55Å | 1.53Å | |
C15 | C21 | sing | 1.54Å | 1.54Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C16 | C17 | sing | 1.55Å | 1.54Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
C22 | C17 | sing | 1.51Å | 1.51Å | |
C17 | N19 | sing | 1.48Å | 1.45Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C18 | C20 | sing | 1.53Å | 1.53Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
N19 | C21 | sing | 1.47Å | 1.46Å | |
N19 | HN19 | sing | 1.01Å | 1.00Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C20 | H20B | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
N23 | C22 | sing | 1.35Å | 1.35Å | |
O24 | C22 | doub | 1.21Å | 1.23Å | |
C25 | N23 | sing | 1.46Å | 1.46Å | |
N23 | C26 | sing | 1.46Å | 1.46Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H25A | sing | 1.09Å | 1.10Å | |
C25 | H25B | sing | 1.09Å | 1.10Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C26 | H26A | sing | 1.09Å | 1.10Å | |
C26 | H26B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O6 | C1 | C3 | 117.8° | 120.0° |
O6 | C1 | H1 | 121.1° | 119.9° |
C3 | C1 | H1 | 121.1° | 120.0° |
C1 | C3 | C4 | 112.4° | 109.5° |
C1 | C3 | C7 | 106.0° | 109.5° |
C1 | C3 | H3 | 104.7° | 109.4° |
C5 | C2 | C18 | 109.5° | 108.8° |
C5 | C2 | S14 | 127.0° | 125.6° |
C2 | C5 | C11 | 129.5° | 123.6° |
C2 | C5 | N10 | 109.2° | 112.7° |
C18 | C2 | S14 | 123.5° | 125.6° |
C2 | C18 | C4 | 104.3° | 104.6° |
C2 | C18 | C20 | 106.2° | 110.5° |
C2 | C18 | H18 | 109.3° | 110.4° |
C2 | S14 | C15 | 117.7° | 100.0° |
C4 | C3 | C7 | 123.4° | 109.5° |
C4 | C3 | H3 | 104.3° | 109.5° |
C3 | C4 | N10 | 101.9° | 110.4° |
C3 | C4 | C18 | 117.8° | 110.4° |
C3 | C4 | H4 | 112.5° | 110.4° |
C7 | C3 | H3 | 104.3° | 109.5° |
C3 | C7 | O8 | 112.6° | 109.5° |
C3 | C7 | C9 | 117.7° | 109.5° |
C3 | C7 | H7 | 104.6° | 109.5° |
N10 | C4 | C18 | 96.7° | 104.6° |
N10 | C4 | H4 | 113.9° | 110.5° |
C4 | N10 | C5 | 118.1° | 109.2° |
C4 | N10 | HN10 | 107.3° | 125.4° |
C18 | C4 | H4 | 112.5° | 110.4° |
C4 | C18 | C20 | 119.2° | 110.7° |
C4 | C18 | H18 | 108.6° | 110.2° |
C11 | C5 | N10 | 121.3° | 123.7° |
C5 | C11 | O13 | 116.5° | 120.0° |
C5 | C11 | O12 | 121.6° | 120.0° |
C5 | N10 | HN10 | 107.3° | 125.4° |
O8 | C7 | C9 | 110.1° | 109.4° |
O8 | C7 | H7 | 105.9° | 109.4° |
C7 | O8 | HO8 | 109.5° | 114.0° |
C9 | C7 | H7 | 104.9° | 109.5° |
C7 | C9 | H9 | 109.5° | 109.5° |
C7 | C9 | H9A | 109.5° | 109.5° |
C7 | C9 | H9B | 109.5° | 109.4° |
H9 | C9 | H9A | 109.5° | 109.6° |
H9 | C9 | H9B | 109.4° | 109.4° |
H9A | C9 | H9B | 109.4° | 109.5° |
O13 | C11 | O12 | 121.9° | 120.0° |
C11 | O12 | HO12 | 109.5° | 114.0° |
S14 | C15 | C16 | 111.6° | 110.7° |
S14 | C15 | C21 | 113.2° | 110.7° |
S14 | C15 | H15 | 107.1° | 110.6° |
C16 | C15 | C21 | 105.4° | 103.0° |
C16 | C15 | H15 | 109.9° | 110.9° |
C15 | C16 | C17 | 103.7° | 101.7° |
C15 | C16 | H16 | 110.9° | 111.0° |
C15 | C16 | H16A | 110.9° | 111.0° |
C21 | C15 | H15 | 109.7° | 110.7° |
C15 | C21 | N19 | 105.1° | 107.3° |
C15 | C21 | H21 | 110.6° | 109.9° |
C15 | C21 | H21A | 110.6° | 109.9° |
C17 | C16 | H16 | 110.9° | 111.0° |
C17 | C16 | H16A | 110.9° | 110.9° |
C16 | C17 | C22 | 112.6° | 110.4° |
C16 | C17 | N19 | 104.2° | 104.8° |
C16 | C17 | H17 | 107.5° | 110.3° |
H16 | C16 | H16A | 109.4° | 110.9° |
C22 | C17 | N19 | 116.0° | 110.4° |
C22 | C17 | H17 | 107.7° | 110.4° |
C17 | C22 | N23 | 117.8° | 120.0° |
C17 | C22 | O24 | 118.6° | 120.0° |
N19 | C17 | H17 | 108.5° | 110.4° |
C17 | N19 | C21 | 112.2° | 108.5° |
C17 | N19 | HN19 | 108.8° | 111.0° |
C20 | C18 | H18 | 108.9° | 110.5° |
C18 | C20 | H20 | 109.5° | 109.5° |
C18 | C20 | H20A | 109.4° | 109.5° |
C18 | C20 | H20B | 109.5° | 109.4° |
C21 | N19 | HN19 | 108.8° | 111.0° |
N19 | C21 | H21 | 110.5° | 109.9° |
N19 | C21 | H21A | 110.6° | 109.9° |
H20 | C20 | H20A | 109.5° | 109.5° |
H20 | C20 | H20B | 109.5° | 109.5° |
H20A | C20 | H20B | 109.5° | 109.5° |
H21 | C21 | H21A | 109.5° | 110.0° |
N23 | C22 | O24 | 123.6° | 120.0° |
C22 | N23 | C25 | 122.6° | 120.0° |
C22 | N23 | C26 | 124.5° | 120.0° |
C25 | N23 | C26 | 112.9° | 120.0° |
N23 | C25 | H25 | 109.5° | 109.5° |
N23 | C25 | H25A | 109.5° | 109.5° |
N23 | C25 | H25B | 109.5° | 109.5° |
N23 | C26 | H26 | 109.5° | 109.5° |
N23 | C26 | H26A | 109.4° | 109.5° |
N23 | C26 | H26B | 109.5° | 109.5° |
H25 | C25 | H25A | 109.5° | 109.4° |
H25 | C25 | H25B | 109.5° | 109.5° |
H25A | C25 | H25B | 109.5° | 109.4° |
H26 | C26 | H26A | 109.5° | 109.5° |
H26 | C26 | H26B | 109.5° | 109.4° |
H26A | C26 | H26B | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O6 | C1 | C3 | H1 | 180.0° | 179.7° |
O6 | C1 | C3 | C4 | 129.4° | 128.2° |
O6 | C1 | C3 | C7 | 93.0° | 111.8° |
O6 | C1 | C3 | H3 | 16.9° | 8.2° |
C1 | C3 | C4 | C7 | 129.0° | 120.0° |
C1 | C3 | C4 | H3 | 112.8° | 120.0° |
C1 | C3 | C7 | H3 | 110.2° | 119.9° |
C1 | C3 | C4 | N10 | 30.4° | 48.2° |
C1 | C3 | C4 | C18 | 134.6° | 67.0° |
C1 | C3 | C4 | H4 | 92.1° | 170.7° |
C1 | C3 | C7 | O8 | 27.3° | 180.0° |
C1 | C3 | C7 | C9 | 156.9° | 60.0° |
C1 | C3 | C7 | H7 | 87.3° | 60.0° |
H1 | C1 | C3 | C4 | 50.6° | 52.1° |
H1 | C1 | C3 | C7 | 86.9° | 67.9° |
H1 | C1 | C3 | H3 | 163.2° | 172.2° |
C5 | C2 | C18 | S14 | 178.6° | 179.8° |
C2 | C5 | N10 | C4 | 14.2° | 0.1° |
C5 | C2 | C18 | C4 | 4.9° | 0.0° |
C2 | C5 | C11 | N10 | 177.4° | 180.0° |
C2 | C5 | N10 | HN10 | 135.4° | 179.9° |
C2 | C5 | C11 | O13 | 121.7° | 5.2° |
C2 | C5 | C11 | O12 | 59.2° | 174.7° |
C5 | C2 | S14 | C15 | 108.7° | 117.6° |
C5 | C2 | C18 | C20 | 131.6° | 119.0° |
C5 | C2 | C18 | H18 | 111.1° | 118.5° |
C2 | C18 | C4 | C3 | 96.5° | 118.8° |
C2 | C18 | C4 | N10 | 10.8° | 0.1° |
C2 | C18 | C4 | C20 | 118.2° | 118.9° |
C2 | C18 | C4 | H18 | 116.5° | 118.6° |
C2 | C18 | C4 | H4 | 130.1° | 118.9° |
C18 | C2 | C5 | C11 | 172.9° | 180.0° |
C18 | C2 | C5 | N10 | 4.8° | 0.0° |
C18 | C2 | S14 | C15 | 72.9° | 62.2° |
C2 | C18 | C20 | H18 | 117.6° | 122.4° |
C2 | C18 | C20 | H20 | 180.0° | 75.5° |
C2 | C18 | C20 | H20A | 60.0° | 164.5° |
C2 | C18 | C20 | H20B | 60.0° | 44.5° |
S14 | C2 | C18 | C4 | 173.8° | 179.7° |
S14 | C2 | C5 | C11 | 5.7° | 0.2° |
S14 | C2 | C5 | N10 | 176.7° | 179.8° |
C2 | S14 | C15 | C16 | 30.9° | 179.9° |
C2 | S14 | C15 | C21 | 87.8° | 66.5° |
C2 | S14 | C15 | H15 | 151.1° | 56.6° |
S14 | C2 | C18 | C20 | 47.0° | 61.2° |
S14 | C2 | C18 | H18 | 70.3° | 61.3° |
C4 | C3 | C7 | H3 | 118.2° | 120.0° |
C3 | C4 | N10 | C18 | 120.3° | 118.7° |
C3 | C4 | N10 | H4 | 121.5° | 122.4° |
C3 | C4 | C18 | H4 | 133.3° | 122.3° |
C3 | C4 | N10 | C5 | 104.4° | 118.8° |
C4 | C3 | C7 | O8 | 104.3° | 60.0° |
C4 | C3 | C7 | C9 | 25.3° | 180.0° |
C4 | C3 | C7 | H7 | 141.1° | 60.0° |
C3 | C4 | N10 | HN10 | 16.8° | 61.3° |
C3 | C4 | C18 | C20 | 21.7° | 0.1° |
C3 | C4 | C18 | H18 | 147.0° | 122.6° |
C7 | C3 | C4 | N10 | 159.3° | 71.8° |
C7 | C3 | C4 | C18 | 96.4° | 173.1° |
C7 | C3 | C4 | H4 | 36.9° | 50.7° |
C3 | C7 | O8 | C9 | 133.5° | 120.0° |
C3 | C7 | O8 | H7 | 113.7° | 120.0° |
C3 | C7 | C9 | H7 | 115.7° | 120.0° |
C3 | C7 | O8 | HO8 | 180.0° | 60.0° |
C3 | C7 | C9 | H9 | 180.0° | 59.9° |
C3 | C7 | C9 | H9A | 60.0° | 180.0° |
C3 | C7 | C9 | H9B | 60.0° | 60.0° |
H3 | C3 | C4 | N10 | 82.5° | 168.2° |
H3 | C3 | C4 | C18 | 21.8° | 53.0° |
H3 | C3 | C4 | H4 | 155.1° | 69.3° |
H3 | C3 | C7 | O8 | 137.5° | 60.1° |
H3 | C3 | C7 | C9 | 92.8° | 59.9° |
H3 | C3 | C7 | H7 | 23.0° | 180.0° |
N10 | C4 | C18 | H4 | 119.4° | 118.9° |
C4 | N10 | C5 | C11 | 163.7° | 179.9° |
C4 | N10 | C5 | HN10 | 121.2° | 179.9° |
N10 | C4 | C18 | C20 | 129.0° | 118.9° |
N10 | C4 | C18 | H18 | 105.7° | 118.7° |
C18 | C4 | N10 | C5 | 15.9° | 0.1° |
C18 | C4 | N10 | HN10 | 137.1° | 179.9° |
C4 | C18 | C20 | H18 | 125.1° | 122.3° |
C4 | C18 | C20 | H20 | 62.8° | 169.2° |
C4 | C18 | C20 | H20A | 57.2° | 49.2° |
C4 | C18 | C20 | H20B | 177.2° | 70.8° |
H4 | C4 | N10 | C5 | 134.1° | 118.8° |
H4 | C4 | N10 | HN10 | 104.6° | 61.1° |
H4 | C4 | C18 | C20 | 111.7° | 122.2° |
H4 | C4 | C18 | H18 | 13.6° | 0.3° |
C11 | C5 | N10 | HN10 | 42.5° | 0.1° |
C5 | C11 | O13 | O12 | 179.1° | 180.0° |
C5 | C11 | O12 | HO12 | 179.0° | 180.0° |
N10 | C5 | C11 | O13 | 60.9° | 174.8° |
N10 | C5 | C11 | O12 | 118.3° | 5.3° |
O8 | C7 | C9 | H7 | 113.5° | 120.0° |
O8 | C7 | C9 | H9 | 49.1° | 60.1° |
O8 | C7 | C9 | H9A | 169.2° | 60.0° |
O8 | C7 | C9 | H9B | 70.9° | 180.0° |
C9 | C7 | O8 | HO8 | 46.5° | 60.0° |
C7 | C9 | H9 | H9A | 120.0° | 120.0° |
C7 | C9 | H9 | H9B | 120.0° | 119.9° |
C7 | C9 | H9A | H9B | 120.0° | 119.9° |
H7 | C7 | O8 | HO8 | 66.3° | 179.9° |
H7 | C7 | C9 | H9 | 64.3° | 180.0° |
H7 | C7 | C9 | H9A | 55.7° | 59.9° |
H7 | C7 | C9 | H9B | 175.7° | 60.0° |
H9 | C9 | H9A | H9B | 119.9° | 120.0° |
O13 | C11 | O12 | HO12 | 0.0° | 0.1° |
S14 | C15 | C16 | C21 | 123.2° | 118.4° |
S14 | C15 | C16 | H15 | 118.6° | 123.1° |
S14 | C15 | C21 | H15 | 119.6° | 123.0° |
S14 | C15 | C16 | C17 | 151.6° | 154.0° |
S14 | C15 | C16 | H16 | 89.3° | 87.8° |
S14 | C15 | C16 | H16A | 32.5° | 36.0° |
S14 | C15 | C21 | N19 | 138.0° | 140.7° |
S14 | C15 | C21 | H21 | 18.7° | 21.3° |
S14 | C15 | C21 | H21A | 102.7° | 99.9° |
C16 | C15 | C21 | H15 | 118.3° | 118.6° |
C15 | C16 | C17 | H16 | 119.1° | 118.2° |
C15 | C16 | C17 | H16A | 119.1° | 118.1° |
C15 | C16 | H16 | H16A | 122.7° | 123.9° |
C15 | C16 | C17 | C22 | 156.8° | 155.9° |
C15 | C16 | C17 | N19 | 30.3° | 37.0° |
C15 | C16 | C17 | H17 | 84.7° | 81.8° |
C16 | C15 | C21 | N19 | 15.8° | 22.3° |
C16 | C15 | C21 | H21 | 103.4° | 97.2° |
C16 | C15 | C21 | H21A | 135.2° | 141.7° |
C21 | C15 | C16 | C17 | 28.3° | 35.6° |
C21 | C15 | C16 | H16 | 147.4° | 153.7° |
C21 | C15 | C16 | H16A | 90.8° | 82.4° |
C15 | C21 | N19 | C17 | 3.8° | 1.0° |
C15 | C21 | N19 | H21 | 119.3° | 119.4° |
C15 | C21 | N19 | H21A | 119.3° | 119.4° |
C15 | C21 | N19 | HN19 | 124.2° | 123.2° |
C15 | C21 | H21 | H21A | 122.0° | 121.1° |
H15 | C15 | C16 | C17 | 89.8° | 82.8° |
H15 | C15 | C16 | H16 | 29.2° | 35.3° |
H15 | C15 | C16 | H16A | 151.1° | 159.1° |
H15 | C15 | C21 | N19 | 102.4° | 96.3° |
H15 | C15 | C21 | H21 | 138.3° | 144.3° |
H15 | C15 | C21 | H21A | 16.9° | 23.1° |
C17 | C16 | H16 | H16A | 122.7° | 123.8° |
C16 | C17 | C22 | N19 | 119.9° | 115.4° |
C16 | C17 | C22 | H17 | 118.3° | 122.3° |
C16 | C17 | N19 | H17 | 114.3° | 118.8° |
C16 | C17 | N19 | C21 | 21.7° | 24.1° |
C16 | C17 | N19 | HN19 | 142.1° | 146.3° |
C16 | C17 | C22 | N23 | 118.2° | 80.0° |
C16 | C17 | C22 | O24 | 61.1° | 100.0° |
H16 | C16 | C17 | C22 | 84.1° | 86.0° |
H16 | C16 | C17 | N19 | 149.4° | 155.2° |
H16 | C16 | C17 | H17 | 34.4° | 36.4° |
H16A | C16 | C17 | C22 | 37.7° | 37.8° |
H16A | C16 | C17 | N19 | 88.8° | 81.1° |
H16A | C16 | C17 | H17 | 156.2° | 160.1° |
C22 | C17 | N19 | H17 | 121.4° | 122.4° |
C22 | C17 | N19 | C21 | 146.0° | 142.9° |
C22 | C17 | N19 | HN19 | 93.6° | 94.8° |
C17 | C22 | N23 | O24 | 179.2° | 180.0° |
C17 | C22 | N23 | C25 | 179.7° | 0.0° |
C17 | C22 | N23 | C26 | 0.5° | 180.0° |
C17 | N19 | C21 | HN19 | 120.4° | 122.2° |
C17 | N19 | C21 | H21 | 123.1° | 120.4° |
C17 | N19 | C21 | H21A | 115.5° | 118.4° |
N19 | C17 | C22 | N23 | 121.9° | 164.6° |
N19 | C17 | C22 | O24 | 58.8° | 15.4° |
H17 | C17 | N19 | C21 | 92.6° | 94.7° |
H17 | C17 | N19 | HN19 | 27.8° | 27.6° |
H17 | C17 | C22 | N23 | 0.1° | 42.3° |
H17 | C17 | C22 | O24 | 179.4° | 137.7° |
C18 | C20 | H20 | H20A | 120.0° | 120.0° |
C18 | C20 | H20 | H20B | 120.0° | 120.0° |
C18 | C20 | H20A | H20B | 120.0° | 120.0° |
H18 | C18 | C20 | H20 | 62.3° | 46.9° |
H18 | C18 | C20 | H20A | 177.7° | 73.1° |
H18 | C18 | C20 | H20B | 57.6° | 166.9° |
N19 | C21 | H21 | H21A | 122.0° | 121.1° |
HN19 | N19 | C21 | H21 | 116.5° | 117.4° |
HN19 | N19 | C21 | H21A | 4.9° | 3.8° |
H20 | C20 | H20A | H20B | 120.0° | 120.0° |
C22 | N23 | C25 | C26 | 179.8° | 180.0° |
C22 | N23 | C25 | H25 | 180.0° | 90.0° |
C22 | N23 | C25 | H25A | 60.0° | 150.0° |
C22 | N23 | C25 | H25B | 60.0° | 30.0° |
C22 | N23 | C26 | H26 | 180.0° | 90.0° |
C22 | N23 | C26 | H26A | 60.0° | 150.0° |
C22 | N23 | C26 | H26B | 60.0° | 30.0° |
O24 | C22 | N23 | C25 | 0.5° | 180.0° |
O24 | C22 | N23 | C26 | 179.7° | 0.0° |
N23 | C25 | H25 | H25A | 120.0° | 120.0° |
N23 | C25 | H25 | H25B | 120.0° | 120.0° |
N23 | C25 | H25A | H25B | 120.0° | 120.0° |
C25 | N23 | C26 | H26 | 0.2° | 90.0° |
C25 | N23 | C26 | H26A | 119.8° | 30.0° |
C25 | N23 | C26 | H26B | 120.2° | 150.0° |
C26 | N23 | C25 | H25 | 0.2° | 90.0° |
C26 | N23 | C25 | H25A | 120.2° | 30.0° |
C26 | N23 | C25 | H25B | 119.8° | 150.0° |
N23 | C26 | H26 | H26A | 120.0° | 120.1° |
N23 | C26 | H26 | H26B | 120.0° | 120.0° |
N23 | C26 | H26A | H26B | 120.0° | 120.0° |
H25 | C25 | H25A | H25B | 120.0° | 120.0° |
H26 | C26 | H26A | H26B | 120.0° | 119.9° |