XDA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | N9 | sing | 1.47Å | 1.46Å | |
O8 | C7 | doub | 1.21Å | 1.22Å | |
N9 | C7 | sing | 1.35Å | 1.34Å | |
N9 | C10 | sing | 1.46Å | 1.46Å | |
C7 | C4 | sing | 1.51Å | 1.51Å | |
O15 | C16 | sing | 1.45Å | 1.43Å | |
O15 | C13 | sing | 1.35Å | 1.46Å | |
C16 | C17 | sing | 1.51Å | 1.51Å | |
N12 | C13 | sing | 1.35Å | 1.33Å | |
N12 | C3 | sing | 1.47Å | 1.45Å | |
C2 | C1 | doub | 1.29Å | 1.32Å | |
C2 | C3 | sing | 1.50Å | 1.51Å | |
C22 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.50Å | 1.51Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C13 | O14 | doub | 1.22Å | 1.22Å | |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
O32 | P29 | doub | 1.48Å | 1.51Å | |
C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
C20 | C23 | sing | 1.48Å | 1.50Å | |
P29 | O31 | sing | 1.61Å | 1.51Å | |
P29 | O28 | sing | 1.61Å | 1.61Å | |
P29 | O30 | sing | 1.61Å | 1.51Å | |
O24 | C23 | doub | 1.22Å | 1.22Å | |
C23 | N25 | sing | 1.35Å | 1.33Å | |
O28 | C27 | sing | 1.43Å | 1.43Å | |
N25 | C26 | sing | 1.47Å | 1.45Å | |
C26 | C27 | sing | 1.53Å | 1.52Å | |
C11 | H11B | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C11 | H11C | sing | 1.09Å | 1.10Å | |
C10 | H10C | sing | 1.09Å | 1.10Å | |
C10 | H10B | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C5 | H5B | sing | 1.09Å | 1.10Å | |
C6 | H6B | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
N12 | H12 | sing | 0.97Å | 1.00Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
C16 | H16B | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
N25 | H25 | sing | 0.97Å | 1.00Å | |
C26 | H26A | sing | 1.09Å | 1.10Å | |
C26 | H26B | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å | |
C27 | H27B | sing | 1.09Å | 1.10Å | |
O31 | H5 | sing | 0.97Å | 0.95Å | |
O30 | H6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | N9 | C7 | 122.1° | 120.0° |
C11 | N9 | C10 | 111.2° | 120.0° |
N9 | C11 | H11B | 109.5° | 109.5° |
N9 | C11 | H11A | 109.4° | 109.5° |
N9 | C11 | H11C | 109.4° | 109.5° |
O8 | C7 | N9 | 121.3° | 120.0° |
O8 | C7 | C4 | 119.4° | 120.0° |
C7 | N9 | C10 | 126.7° | 120.0° |
N9 | C7 | C4 | 119.3° | 120.0° |
N9 | C10 | H10C | 109.5° | 109.4° |
N9 | C10 | H10B | 109.5° | 109.5° |
N9 | C10 | H10A | 109.4° | 109.5° |
C7 | C4 | C3 | 107.7° | 109.6° |
C7 | C4 | C5 | 110.4° | 109.6° |
C7 | C4 | H4 | 108.2° | 109.6° |
C16 | O15 | C13 | 122.7° | 117.0° |
O15 | C16 | C17 | 107.9° | 109.5° |
O15 | C16 | H16A | 109.9° | 109.5° |
O15 | C16 | H16B | 109.9° | 109.5° |
O15 | C13 | N12 | 117.2° | 120.0° |
O15 | C13 | O14 | 119.6° | 120.0° |
C16 | C17 | C22 | 119.0° | 119.9° |
C16 | C17 | C18 | 120.8° | 119.8° |
C17 | C16 | H16A | 109.8° | 109.5° |
C17 | C16 | H16B | 109.8° | 109.4° |
C13 | N12 | C3 | 124.1° | 120.0° |
N12 | C13 | O14 | 123.2° | 120.0° |
C13 | N12 | H12 | 117.9° | 120.0° |
N12 | C3 | C2 | 109.9° | 109.4° |
N12 | C3 | C4 | 110.7° | 109.3° |
N12 | C3 | H3 | 109.4° | 109.3° |
C3 | N12 | H12 | 118.0° | 120.0° |
C1 | C2 | C3 | 119.6° | 124.1° |
C2 | C1 | C6 | 118.7° | 124.1° |
C2 | C1 | H1 | 120.6° | 118.0° |
C1 | C2 | H2 | 120.2° | 118.0° |
C2 | C3 | C4 | 109.8° | 110.2° |
C3 | C2 | H2 | 120.2° | 117.9° |
C2 | C3 | H3 | 108.6° | 109.4° |
C17 | C22 | C21 | 119.8° | 120.2° |
C22 | C17 | C18 | 120.2° | 120.3° |
C17 | C22 | H22 | 120.1° | 119.9° |
C22 | C21 | C20 | 120.6° | 119.9° |
C21 | C22 | H22 | 120.1° | 119.9° |
C22 | C21 | H21 | 119.7° | 120.1° |
C1 | C6 | C5 | 111.1° | 110.1° |
C1 | C6 | H6B | 109.1° | 109.4° |
C1 | C6 | H6A | 109.1° | 109.3° |
C6 | C1 | H1 | 120.7° | 117.9° |
C3 | C4 | C5 | 114.6° | 108.4° |
C3 | C4 | H4 | 107.9° | 109.6° |
C4 | C3 | H3 | 108.4° | 109.4° |
C4 | C5 | C6 | 114.1° | 108.4° |
C5 | C4 | H4 | 107.9° | 109.8° |
C4 | C5 | H5A | 108.3° | 109.6° |
C4 | C5 | H5B | 108.3° | 109.6° |
C17 | C18 | C19 | 120.0° | 120.1° |
C17 | C18 | H18 | 120.0° | 120.0° |
C6 | C5 | H5A | 108.3° | 109.7° |
C6 | C5 | H5B | 108.3° | 109.7° |
C5 | C6 | H6B | 109.1° | 109.3° |
C5 | C6 | H6A | 109.1° | 109.3° |
C21 | C20 | C19 | 119.7° | 119.7° |
C21 | C20 | C23 | 118.1° | 120.2° |
C20 | C21 | H21 | 119.7° | 120.0° |
O32 | P29 | O31 | 113.9° | 109.5° |
O32 | P29 | O28 | 104.6° | 109.5° |
O32 | P29 | O30 | 113.8° | 109.5° |
C18 | C19 | C20 | 119.7° | 119.9° |
C19 | C18 | H18 | 120.0° | 119.9° |
C18 | C19 | H19 | 120.1° | 120.1° |
C19 | C20 | C23 | 122.1° | 120.2° |
C20 | C19 | H19 | 120.1° | 120.0° |
C20 | C23 | O24 | 115.7° | 120.0° |
C20 | C23 | N25 | 125.1° | 120.0° |
O31 | P29 | O28 | 104.9° | 109.4° |
O31 | P29 | O30 | 115.0° | 109.5° |
P29 | O31 | H5 | 109.5° | 114.0° |
O28 | P29 | O30 | 103.0° | 109.5° |
P29 | O28 | C27 | 121.5° | 123.0° |
P29 | O30 | H6 | 109.5° | 114.0° |
O24 | C23 | N25 | 119.1° | 120.0° |
C23 | N25 | C26 | 125.7° | 120.0° |
C23 | N25 | H25 | 117.1° | 120.0° |
O28 | C27 | C26 | 107.6° | 109.5° |
O28 | C27 | H27A | 110.0° | 109.5° |
O28 | C27 | H27B | 110.0° | 109.4° |
N25 | C26 | C27 | 108.8° | 109.5° |
C26 | N25 | H25 | 117.2° | 120.0° |
N25 | C26 | H26A | 109.6° | 109.5° |
N25 | C26 | H26B | 109.7° | 109.5° |
C27 | C26 | H26A | 109.6° | 109.5° |
C27 | C26 | H26B | 109.6° | 109.5° |
C26 | C27 | H27A | 110.0° | 109.4° |
C26 | C27 | H27B | 109.9° | 109.5° |
H11B | C11 | H11A | 109.5° | 109.5° |
H11B | C11 | H11C | 109.5° | 109.5° |
H11A | C11 | H11C | 109.5° | 109.4° |
H10C | C10 | H10B | 109.5° | 109.5° |
H10C | C10 | H10A | 109.5° | 109.5° |
H10B | C10 | H10A | 109.5° | 109.5° |
H5A | C5 | H5B | 109.4° | 109.8° |
H6B | C6 | H6A | 109.5° | 109.3° |
H16A | C16 | H16B | 109.5° | 109.5° |
H26A | C26 | H26B | 109.5° | 109.4° |
H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | N9 | C7 | O8 | 4.0° | 173.6° |
C11 | N9 | C7 | C10 | 179.2° | 179.9° |
C11 | N9 | C7 | C4 | 174.4° | 6.6° |
N9 | C11 | H11B | H11A | 120.0° | 120.0° |
N9 | C11 | H11B | H11C | 120.0° | 120.1° |
N9 | C11 | H11A | H11C | 120.0° | 120.0° |
C11 | N9 | C10 | H10C | 180.0° | 90.1° |
C11 | N9 | C10 | H10B | 60.0° | 29.9° |
C11 | N9 | C10 | H10A | 60.0° | 150.0° |
O8 | C7 | N9 | C4 | 178.3° | 179.8° |
O8 | C7 | N9 | C10 | 175.3° | 6.3° |
O8 | C7 | C4 | C3 | 84.5° | 6.1° |
O8 | C7 | C4 | C5 | 41.3° | 112.9° |
O8 | C7 | C4 | H4 | 159.1° | 126.5° |
N9 | C7 | C4 | C3 | 93.8° | 174.2° |
N9 | C7 | C4 | C5 | 140.4° | 66.9° |
C7 | N9 | C11 | H11B | 180.0° | 84.4° |
C7 | N9 | C11 | H11A | 60.0° | 155.6° |
C7 | N9 | C11 | H11C | 60.0° | 35.7° |
C7 | N9 | C10 | H10C | 0.7° | 90.0° |
C7 | N9 | C10 | H10B | 120.7° | 150.0° |
C7 | N9 | C10 | H10A | 119.3° | 30.0° |
N9 | C7 | C4 | H4 | 22.6° | 53.8° |
C10 | N9 | C7 | C4 | 6.4° | 173.4° |
C10 | N9 | C11 | H11B | 0.7° | 95.6° |
C10 | N9 | C11 | H11A | 120.6° | 24.4° |
C10 | N9 | C11 | H11C | 119.4° | 144.4° |
N9 | C10 | H10C | H10B | 120.0° | 120.0° |
N9 | C10 | H10C | H10A | 120.0° | 120.0° |
N9 | C10 | H10B | H10A | 120.0° | 120.0° |
C7 | C4 | C3 | N12 | 42.3° | 48.9° |
C7 | C4 | C3 | C2 | 79.3° | 169.1° |
C7 | C4 | C3 | C5 | 123.3° | 119.7° |
C7 | C4 | C3 | H4 | 116.6° | 120.4° |
C7 | C4 | C5 | H4 | 118.0° | 120.5° |
C7 | C4 | C5 | C6 | 119.2° | 172.9° |
C7 | C4 | C5 | H5A | 120.1° | 53.2° |
C7 | C4 | C5 | H5B | 1.5° | 67.4° |
C7 | C4 | C3 | H3 | 162.2° | 70.7° |
O15 | C16 | C17 | H16A | 119.7° | 120.0° |
O15 | C16 | C17 | H16B | 119.7° | 120.0° |
C16 | O15 | C13 | N12 | 169.1° | 180.0° |
O15 | C16 | C17 | C22 | 79.7° | 89.7° |
C16 | O15 | C13 | O14 | 8.8° | 0.0° |
O15 | C16 | C17 | C18 | 99.5° | 90.0° |
O15 | C16 | H16A | H16B | 120.7° | 120.0° |
C13 | O15 | C16 | C17 | 94.3° | 180.0° |
O15 | C13 | N12 | O14 | 177.9° | 180.0° |
O15 | C13 | N12 | C3 | 176.3° | 180.0° |
O15 | C13 | N12 | H12 | 3.7° | 0.0° |
C13 | O15 | C16 | H16A | 146.0° | 60.0° |
C13 | O15 | C16 | H16B | 25.5° | 60.0° |
C16 | C17 | C22 | C18 | 179.2° | 179.7° |
C16 | C17 | C22 | C21 | 179.7° | 180.0° |
C16 | C17 | C18 | C19 | 179.3° | 179.9° |
C17 | C16 | H16A | H16B | 120.7° | 120.0° |
C16 | C17 | C22 | H22 | 0.4° | 0.0° |
C16 | C17 | C18 | H18 | 0.7° | 0.0° |
C13 | N12 | C3 | H12 | 180.0° | 180.0° |
C13 | N12 | C3 | C2 | 163.9° | 84.3° |
C13 | N12 | C3 | C4 | 74.6° | 155.0° |
C13 | N12 | C3 | H3 | 44.7° | 35.4° |
N12 | C3 | C2 | C1 | 166.6° | 103.0° |
N12 | C3 | C2 | C4 | 122.0° | 120.2° |
N12 | C3 | C2 | H3 | 119.6° | 119.6° |
N12 | C3 | C4 | H3 | 119.9° | 119.6° |
N12 | C3 | C4 | C5 | 165.5° | 70.8° |
C3 | N12 | C13 | O14 | 1.6° | 0.1° |
N12 | C3 | C4 | H4 | 74.3° | 169.3° |
N12 | C3 | C2 | H2 | 13.4° | 77.0° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C2 | C1 | C6 | H1 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 44.6° | 17.1° |
C2 | C1 | C6 | C5 | 44.7° | 17.2° |
C2 | C1 | C6 | H6B | 165.0° | 103.0° |
C2 | C1 | C6 | H6A | 75.5° | 137.3° |
C1 | C2 | C3 | H3 | 73.7° | 137.4° |
C3 | C2 | C1 | C6 | 0.6° | 0.5° |
C2 | C3 | C4 | H3 | 118.5° | 120.2° |
C2 | C3 | C4 | C5 | 44.0° | 49.4° |
C2 | C3 | C4 | H4 | 164.2° | 70.5° |
C3 | C2 | C1 | H1 | 179.4° | 179.6° |
C2 | C3 | N12 | H12 | 16.1° | 95.7° |
C17 | C22 | C21 | H22 | 180.0° | 180.0° |
C17 | C22 | C21 | C20 | 0.0° | 0.0° |
C22 | C17 | C18 | C19 | 0.1° | 0.2° |
C22 | C17 | C16 | H16A | 40.0° | 150.3° |
C22 | C17 | C16 | H16B | 160.5° | 30.3° |
C17 | C22 | C21 | H21 | 179.9° | 179.9° |
C22 | C17 | C18 | H18 | 179.9° | 179.7° |
C21 | C22 | C17 | C18 | 0.5° | 0.3° |
C22 | C21 | C20 | H21 | 180.0° | 179.9° |
C22 | C21 | C20 | C19 | 0.7° | 0.3° |
C22 | C21 | C20 | C23 | 178.9° | 180.0° |
C1 | C6 | C5 | C4 | 40.8° | 49.5° |
C1 | C6 | C5 | H6B | 120.2° | 120.2° |
C1 | C6 | C5 | H6A | 120.2° | 120.1° |
C1 | C6 | C5 | H5A | 161.5° | 169.1° |
C1 | C6 | C5 | H5B | 79.9° | 70.2° |
C1 | C6 | H6B | H6A | 119.3° | 119.7° |
C6 | C1 | C2 | H2 | 179.4° | 179.5° |
C3 | C4 | C5 | H4 | 120.2° | 119.8° |
C3 | C4 | C5 | C6 | 2.6° | 67.4° |
C3 | C4 | C5 | H5A | 118.1° | 172.9° |
C3 | C4 | C5 | H5B | 123.3° | 52.3° |
C4 | C3 | C2 | H2 | 135.4° | 162.9° |
C4 | C3 | N12 | H12 | 105.4° | 25.0° |
C4 | C5 | C6 | H5A | 120.7° | 119.6° |
C4 | C5 | C6 | H5B | 120.7° | 119.7° |
C4 | C5 | H5A | H5B | 117.9° | 120.5° |
C4 | C5 | C6 | H6B | 161.0° | 70.8° |
C4 | C5 | C6 | H6A | 79.5° | 169.6° |
C5 | C4 | C3 | H3 | 74.5° | 169.6° |
O14 | C13 | N12 | H12 | 178.4° | 180.0° |
C17 | C18 | C19 | H18 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.7° | 0.1° |
C18 | C17 | C16 | H16A | 140.8° | 30.0° |
C18 | C17 | C16 | H16B | 20.3° | 150.0° |
C18 | C17 | C22 | H22 | 179.6° | 179.7° |
C17 | C18 | C19 | H19 | 179.3° | 180.0° |
C6 | C5 | C4 | H4 | 122.8° | 52.4° |
C6 | C5 | H5A | H5B | 117.9° | 120.6° |
C5 | C6 | H6B | H6A | 119.3° | 119.7° |
C5 | C6 | C1 | H1 | 135.3° | 162.9° |
C21 | C20 | C19 | C18 | 1.1° | 0.3° |
C21 | C20 | C19 | C23 | 178.0° | 179.7° |
C21 | C20 | C23 | O24 | 51.9° | 0.1° |
C21 | C20 | C23 | N25 | 127.7° | 180.0° |
C20 | C21 | C22 | H22 | 180.0° | 180.0° |
C21 | C20 | C19 | H19 | 178.9° | 179.7° |
O32 | P29 | O31 | O28 | 113.8° | 120.0° |
O32 | P29 | O31 | O30 | 133.8° | 120.0° |
O32 | P29 | O28 | O30 | 119.2° | 120.0° |
O32 | P29 | O28 | C27 | 161.3° | 55.0° |
O32 | P29 | O31 | H5 | 0.0° | 180.0° |
O32 | P29 | O30 | H6 | 0.0° | 60.0° |
C18 | C19 | C20 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | C23 | 179.1° | 180.0° |
C19 | C20 | C23 | O24 | 126.1° | 179.8° |
C19 | C20 | C23 | N25 | 54.2° | 0.3° |
C19 | C20 | C21 | H21 | 179.3° | 179.8° |
C20 | C19 | C18 | H18 | 179.4° | 180.0° |
C20 | C23 | O24 | N25 | 179.7° | 179.9° |
C20 | C23 | N25 | C26 | 2.3° | 180.0° |
C23 | C20 | C21 | H21 | 1.2° | 0.1° |
C23 | C20 | C19 | H19 | 0.8° | 0.0° |
C20 | C23 | N25 | H25 | 177.7° | 0.0° |
O31 | P29 | O28 | O30 | 120.6° | 120.0° |
O31 | P29 | O28 | C27 | 41.0° | 65.0° |
O31 | P29 | O30 | H6 | 134.0° | 60.0° |
P29 | O28 | C27 | C26 | 158.9° | 180.0° |
P29 | O28 | C27 | H27A | 81.4° | 60.0° |
P29 | O28 | C27 | H27B | 39.2° | 60.0° |
O28 | P29 | O31 | H5 | 113.8° | 60.0° |
O28 | P29 | O30 | H6 | 112.6° | 179.9° |
O30 | P29 | O28 | C27 | 79.6° | 175.0° |
O30 | P29 | O31 | H5 | 133.8° | 60.0° |
O24 | C23 | N25 | C26 | 177.4° | 0.1° |
O24 | C23 | N25 | H25 | 2.7° | 180.0° |
C23 | N25 | C26 | H25 | 180.0° | 180.0° |
C23 | N25 | C26 | C27 | 138.8° | 180.0° |
C23 | N25 | C26 | H26A | 18.9° | 60.0° |
C23 | N25 | C26 | H26B | 101.3° | 59.9° |
O28 | C27 | C26 | N25 | 54.5° | 65.0° |
O28 | C27 | C26 | H27A | 119.7° | 120.0° |
O28 | C27 | C26 | H27B | 119.7° | 120.0° |
O28 | C27 | C26 | H26A | 65.4° | 55.0° |
O28 | C27 | C26 | H26B | 174.4° | 175.0° |
O28 | C27 | H27A | H27B | 120.9° | 120.0° |
N25 | C26 | C27 | H26A | 119.9° | 120.0° |
N25 | C26 | C27 | H26B | 119.9° | 120.0° |
N25 | C26 | H26A | H26B | 120.3° | 120.0° |
N25 | C26 | C27 | H27A | 65.2° | 175.0° |
N25 | C26 | C27 | H27B | 174.2° | 55.0° |
C27 | C26 | N25 | H25 | 41.2° | 0.0° |
C27 | C26 | H26A | H26B | 120.3° | 120.0° |
C26 | C27 | H27A | H27B | 120.8° | 120.0° |
H11B | C11 | H11A | H11C | 120.0° | 120.0° |
H10C | C10 | H10B | H10A | 120.0° | 120.0° |
H4 | C4 | C5 | H5A | 2.1° | 67.3° |
H4 | C4 | C5 | H5B | 116.5° | 172.1° |
H4 | C4 | C3 | H3 | 45.7° | 49.8° |
H5A | C5 | C6 | H6B | 78.3° | 48.9° |
H5A | C5 | C6 | H6A | 41.3° | 70.8° |
H5B | C5 | C6 | H6B | 40.3° | 169.6° |
H5B | C5 | C6 | H6A | 159.9° | 49.9° |
H6B | C6 | C1 | H1 | 15.0° | 76.9° |
H6A | C6 | C1 | H1 | 104.5° | 42.8° |
H1 | C1 | C2 | H2 | 0.6° | 0.4° |
H2 | C2 | C3 | H3 | 106.2° | 42.7° |
H3 | C3 | N12 | H12 | 135.3° | 144.7° |
H22 | C22 | C21 | H21 | 0.0° | 0.1° |
H18 | C18 | C19 | H19 | 0.7° | 0.1° |
H25 | N25 | C26 | H26A | 161.1° | 120.0° |
H25 | N25 | C26 | H26B | 78.7° | 120.0° |
H26A | C26 | C27 | H27A | 174.9° | 65.0° |
H26A | C26 | C27 | H27B | 54.3° | 175.0° |
H26B | C26 | C27 | H27A | 54.7° | 55.0° |
H26B | C26 | C27 | H27B | 65.9° | 65.0° |