A95
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | N | sing | 1.35Å | 1.32Å | |
C | O | doub | 1.22Å | 1.21Å | |
C | C1 | sing | 1.47Å | 1.49Å | |
N | C5 | sing | 1.39Å | 1.36Å | |
C1 | O1 | sing | 1.35Å | 1.26Å | Aromatic |
C1 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
N1 | C11 | sing | 1.35Å | 1.32Å | |
N1 | C12 | sing | 1.46Å | 1.43Å | |
O1 | C2 | sing | 1.34Å | 1.40Å | Aromatic |
C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
O2 | C11 | doub | 1.22Å | 1.22Å | |
C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
O3 | C17 | sing | 1.36Å | 1.38Å | |
O3 | C18 | sing | 1.43Å | 1.44Å | |
O4 | C22 | sing | 1.43Å | 1.43Å | |
O4 | C23 | sing | 1.43Å | 1.43Å | |
C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
C8 | C11 | sing | 1.48Å | 1.51Å | |
C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C13 | C14 | sing | 1.51Å | 1.53Å | |
C13 | C21 | sing | 1.53Å | 1.54Å | |
C13 | C24 | sing | 1.53Å | 1.54Å | |
C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C23 | C24 | sing | 1.53Å | 1.52Å | |
N | HN | sing | 0.97Å | 1.00Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C18 | H18B | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C23 | H23A | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C24 | H24A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C | O | 123.0° | 120.0° |
N | C | C1 | 118.0° | 120.0° |
C | N | C5 | 128.4° | 120.1° |
C | N | HN | 115.8° | 120.0° |
O | C | C1 | 118.9° | 120.0° |
C | C1 | O1 | 115.7° | 126.0° |
C | C1 | C4 | 133.1° | 126.0° |
N | C5 | C6 | 124.3° | 119.9° |
N | C5 | C10 | 117.7° | 119.9° |
C5 | N | HN | 115.8° | 120.0° |
O1 | C1 | C4 | 111.1° | 108.0° |
C1 | O1 | C2 | 108.5° | 109.4° |
C1 | C4 | C3 | 106.6° | 106.7° |
C1 | C4 | H4 | 126.7° | 126.7° |
C11 | N1 | C12 | 123.1° | 120.0° |
N1 | C11 | O2 | 120.5° | 120.0° |
N1 | C11 | C8 | 120.9° | 120.0° |
C11 | N1 | HN1 | 118.5° | 120.0° |
N1 | C12 | C13 | 113.4° | 109.5° |
C12 | N1 | HN1 | 118.5° | 120.0° |
N1 | C12 | H12 | 108.5° | 109.5° |
N1 | C12 | H12A | 108.5° | 109.5° |
O1 | C2 | C3 | 107.8° | 108.8° |
O1 | C2 | H2 | 126.1° | 125.6° |
C2 | C3 | C4 | 106.0° | 107.1° |
C3 | C2 | H2 | 126.1° | 125.6° |
C2 | C3 | H3 | 127.0° | 126.4° |
O2 | C11 | C8 | 118.0° | 120.0° |
C4 | C3 | H3 | 127.0° | 126.5° |
C3 | C4 | H4 | 126.7° | 126.6° |
C17 | O3 | C18 | 122.5° | 117.0° |
O3 | C17 | C16 | 122.9° | 120.0° |
O3 | C17 | C19 | 118.4° | 120.0° |
O3 | C18 | H18 | 109.5° | 109.4° |
O3 | C18 | H18A | 109.5° | 109.4° |
O3 | C18 | H18B | 109.5° | 109.5° |
C22 | O4 | C23 | 111.3° | 114.1° |
O4 | C22 | C21 | 109.6° | 109.4° |
O4 | C22 | H22 | 109.4° | 109.5° |
O4 | C22 | H22A | 109.5° | 109.5° |
O4 | C23 | C24 | 110.7° | 109.4° |
O4 | C23 | H23 | 109.2° | 109.5° |
O4 | C23 | H23A | 109.1° | 109.5° |
C6 | C5 | C10 | 117.9° | 120.2° |
C5 | C6 | C7 | 121.5° | 120.0° |
C5 | C6 | H6 | 119.3° | 120.0° |
C5 | C10 | C9 | 120.9° | 120.1° |
C5 | C10 | H10 | 119.6° | 120.0° |
C6 | C7 | C8 | 120.9° | 120.0° |
C7 | C6 | H6 | 119.2° | 120.0° |
C6 | C7 | H7 | 119.5° | 120.0° |
C7 | C8 | C9 | 117.8° | 119.9° |
C7 | C8 | C11 | 118.3° | 120.0° |
C8 | C7 | H7 | 119.6° | 120.0° |
C9 | C8 | C11 | 123.9° | 120.1° |
C8 | C9 | C10 | 120.9° | 119.9° |
C8 | C9 | H9 | 119.6° | 120.0° |
C10 | C9 | H9 | 119.5° | 120.0° |
C9 | C10 | H10 | 119.5° | 119.9° |
C12 | C13 | C14 | 111.7° | 109.6° |
C12 | C13 | C21 | 111.6° | 109.5° |
C12 | C13 | C24 | 106.9° | 109.5° |
C13 | C12 | H12 | 108.5° | 109.4° |
C13 | C12 | H12A | 108.5° | 109.5° |
C14 | C13 | C21 | 109.9° | 109.5° |
C14 | C13 | C24 | 107.2° | 109.6° |
C13 | C14 | C15 | 123.7° | 119.9° |
C13 | C14 | C20 | 119.9° | 120.0° |
C21 | C13 | C24 | 109.5° | 109.0° |
C13 | C21 | C22 | 113.4° | 109.1° |
C13 | C21 | H21 | 108.5° | 109.5° |
C13 | C21 | H21A | 108.5° | 109.5° |
C13 | C24 | C23 | 117.2° | 109.2° |
C13 | C24 | H24 | 107.5° | 109.5° |
C13 | C24 | H24A | 107.5° | 109.5° |
C15 | C14 | C20 | 116.4° | 120.1° |
C14 | C15 | C16 | 122.0° | 120.0° |
C14 | C15 | H15 | 119.0° | 120.0° |
C14 | C20 | C19 | 121.5° | 120.1° |
C14 | C20 | H20 | 119.3° | 119.9° |
C15 | C16 | C17 | 119.9° | 119.9° |
C16 | C15 | H15 | 119.0° | 120.0° |
C15 | C16 | H16 | 120.1° | 120.0° |
C16 | C17 | C19 | 118.7° | 119.9° |
C17 | C16 | H16 | 120.1° | 120.1° |
C17 | C19 | C20 | 121.6° | 119.9° |
C17 | C19 | H19 | 119.2° | 120.0° |
C20 | C19 | H19 | 119.2° | 120.0° |
C19 | C20 | H20 | 119.3° | 120.0° |
C22 | C21 | H21 | 108.5° | 109.6° |
C22 | C21 | H21A | 108.5° | 109.5° |
C21 | C22 | H22 | 109.4° | 109.4° |
C21 | C22 | H22A | 109.4° | 109.5° |
C24 | C23 | H23 | 109.1° | 109.5° |
C24 | C23 | H23A | 109.2° | 109.5° |
C23 | C24 | H24 | 107.5° | 109.5° |
C23 | C24 | H24A | 107.5° | 109.5° |
H12 | C12 | H12A | 109.5° | 109.5° |
H18 | C18 | H18A | 109.5° | 109.5° |
H18 | C18 | H18B | 109.5° | 109.5° |
H18A | C18 | H18B | 109.4° | 109.5° |
H21 | C21 | H21A | 109.5° | 109.6° |
H22 | C22 | H22A | 109.5° | 109.5° |
H23 | C23 | H23A | 109.5° | 109.5° |
H24 | C24 | H24A | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C | O | C1 | 175.3° | 179.6° |
C | N | C5 | HN | 180.0° | 179.9° |
N | C | C1 | O1 | 4.1° | 0.1° |
N | C | C1 | C4 | 178.7° | 179.7° |
C | N | C5 | C6 | 1.2° | 146.7° |
C | N | C5 | C10 | 176.5° | 33.5° |
O | C | N | C5 | 9.3° | 5.1° |
O | C | C1 | O1 | 171.4° | 179.8° |
O | C | C1 | C4 | 5.7° | 0.7° |
O | C | N | HN | 170.7° | 174.8° |
C1 | C | N | C5 | 166.0° | 174.6° |
C | C1 | O1 | C4 | 177.8° | 179.6° |
C | C1 | O1 | C2 | 179.9° | 179.9° |
C | C1 | C4 | C3 | 179.0° | 179.9° |
C1 | C | N | HN | 14.0° | 5.5° |
C | C1 | C4 | H4 | 1.0° | 0.1° |
N | C5 | C6 | C10 | 177.7° | 179.8° |
N | C5 | C6 | C7 | 179.8° | 180.0° |
N | C5 | C10 | C9 | 179.9° | 179.8° |
N | C5 | C6 | H6 | 0.2° | 0.0° |
N | C5 | C10 | H10 | 0.0° | 0.0° |
C1 | O1 | C2 | C3 | 1.6° | 0.0° |
O1 | C1 | C4 | C3 | 1.8° | 0.5° |
C1 | O1 | C2 | H2 | 178.4° | 180.0° |
O1 | C1 | C4 | H4 | 178.2° | 179.8° |
C4 | C1 | O1 | C2 | 2.1° | 0.3° |
C1 | C4 | C3 | C2 | 0.7° | 0.5° |
C1 | C4 | C3 | H4 | 180.0° | 179.8° |
C1 | C4 | C3 | H3 | 179.4° | 179.9° |
C11 | N1 | C12 | HN1 | 180.0° | 180.0° |
N1 | C11 | O2 | C8 | 171.8° | 180.0° |
N1 | C11 | C8 | C7 | 179.5° | 180.0° |
N1 | C11 | C8 | C9 | 4.3° | 0.0° |
C11 | N1 | C12 | C13 | 168.2° | 175.0° |
C11 | N1 | C12 | H12 | 47.6° | 55.1° |
C11 | N1 | C12 | H12A | 71.2° | 64.9° |
C12 | N1 | C11 | O2 | 5.9° | 0.1° |
C12 | N1 | C11 | C8 | 165.7° | 180.0° |
N1 | C12 | C13 | H12 | 120.6° | 120.0° |
N1 | C12 | C13 | H12A | 120.6° | 120.1° |
N1 | C12 | C13 | C14 | 54.1° | 56.8° |
N1 | C12 | C13 | C21 | 69.2° | 63.4° |
N1 | C12 | C13 | C24 | 171.0° | 177.1° |
N1 | C12 | H12 | H12A | 118.2° | 120.1° |
O1 | C2 | C3 | H2 | 180.0° | 180.0° |
O1 | C2 | C3 | C4 | 0.5° | 0.3° |
O1 | C2 | C3 | H3 | 179.5° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.7° |
C2 | C3 | C4 | H4 | 179.3° | 179.8° |
O2 | C11 | C8 | C7 | 8.7° | 0.1° |
O2 | C11 | C8 | C9 | 167.5° | 180.0° |
O2 | C11 | N1 | HN1 | 174.1° | 179.9° |
C4 | C3 | C2 | H2 | 179.5° | 179.8° |
O3 | C17 | C16 | C15 | 179.4° | 180.0° |
O3 | C17 | C16 | C19 | 179.6° | 179.9° |
O3 | C17 | C19 | C20 | 179.3° | 179.8° |
O3 | C17 | C16 | H16 | 0.6° | 0.0° |
C17 | O3 | C18 | H18 | 180.0° | 60.0° |
C17 | O3 | C18 | H18A | 60.0° | 60.0° |
C17 | O3 | C18 | H18B | 60.0° | 180.0° |
O3 | C17 | C19 | H19 | 0.7° | 0.1° |
C18 | O3 | C17 | C16 | 5.3° | 180.0° |
C18 | O3 | C17 | C19 | 174.3° | 0.1° |
O3 | C18 | H18 | H18A | 120.0° | 120.0° |
O3 | C18 | H18 | H18B | 120.0° | 120.0° |
O3 | C18 | H18A | H18B | 120.0° | 120.0° |
O4 | C22 | C21 | C13 | 57.4° | 57.6° |
O4 | C22 | C21 | H22 | 120.0° | 120.0° |
O4 | C22 | C21 | H22A | 120.0° | 120.0° |
C22 | O4 | C23 | C24 | 60.7° | 61.1° |
O4 | C22 | C21 | H21 | 178.0° | 177.5° |
O4 | C22 | C21 | H21A | 63.2° | 62.3° |
O4 | C22 | H22 | H22A | 120.0° | 120.0° |
C22 | O4 | C23 | H23 | 59.4° | 58.8° |
C22 | O4 | C23 | H23A | 179.0° | 178.9° |
O4 | C23 | C24 | C13 | 46.3° | 57.6° |
C23 | O4 | C22 | C21 | 67.0° | 61.2° |
O4 | C23 | C24 | H23 | 120.2° | 120.0° |
O4 | C23 | C24 | H23A | 120.2° | 120.0° |
C23 | O4 | C22 | H22 | 173.0° | 178.9° |
C23 | O4 | C22 | H22A | 53.0° | 58.8° |
O4 | C23 | H23 | H23A | 119.4° | 120.0° |
O4 | C23 | C24 | H24 | 74.8° | 62.3° |
O4 | C23 | C24 | H24A | 167.5° | 177.5° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 1.8° | 0.0° |
C6 | C5 | C10 | C9 | 2.2° | 0.4° |
C6 | C5 | N | HN | 178.8° | 33.2° |
C5 | C6 | C7 | H7 | 178.2° | 179.9° |
C6 | C5 | C10 | H10 | 177.8° | 179.7° |
C10 | C5 | C6 | C7 | 2.1° | 0.2° |
C5 | C10 | C9 | C8 | 2.0° | 0.4° |
C5 | C10 | C9 | H10 | 180.0° | 179.8° |
C10 | C5 | N | HN | 3.5° | 146.6° |
C10 | C5 | C6 | H6 | 177.9° | 179.8° |
C5 | C10 | C9 | H9 | 178.0° | 179.7° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 1.5° | 0.1° |
C6 | C7 | C8 | C11 | 177.9° | 180.0° |
C7 | C8 | C9 | C11 | 176.2° | 180.0° |
C7 | C8 | C9 | C10 | 1.5° | 0.2° |
C8 | C7 | C6 | H6 | 178.2° | 180.0° |
C7 | C8 | C9 | H9 | 178.5° | 180.0° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C9 | C8 | C7 | H7 | 178.5° | 180.0° |
C8 | C9 | C10 | H10 | 178.1° | 179.8° |
C11 | C8 | C9 | C10 | 177.8° | 179.8° |
C8 | C11 | N1 | HN1 | 14.3° | 0.0° |
C11 | C8 | C7 | H7 | 2.1° | 0.0° |
C11 | C8 | C9 | H9 | 2.2° | 0.0° |
C12 | C13 | C14 | C21 | 124.4° | 120.2° |
C12 | C13 | C14 | C24 | 116.7° | 120.2° |
C12 | C13 | C21 | C24 | 118.1° | 119.8° |
C12 | C13 | C14 | C15 | 103.1° | 64.9° |
C12 | C13 | C14 | C20 | 76.6° | 115.4° |
C12 | C13 | C21 | C22 | 76.6° | 62.9° |
C12 | C13 | C24 | C23 | 84.1° | 62.9° |
C13 | C12 | N1 | HN1 | 11.8° | 5.0° |
C13 | C12 | H12 | H12A | 118.2° | 120.0° |
C12 | C13 | C21 | H21 | 44.0° | 57.0° |
C12 | C13 | C21 | H21A | 162.8° | 177.2° |
C12 | C13 | C24 | H24 | 154.7° | 177.2° |
C12 | C13 | C24 | H24A | 37.0° | 57.1° |
C14 | C13 | C21 | C24 | 117.5° | 120.0° |
C13 | C14 | C15 | C20 | 179.6° | 179.7° |
C13 | C14 | C15 | C16 | 179.6° | 180.0° |
C13 | C14 | C20 | C19 | 179.8° | 179.7° |
C14 | C13 | C21 | C22 | 159.0° | 176.9° |
C14 | C13 | C24 | C23 | 156.0° | 176.9° |
C14 | C13 | C12 | H12 | 66.4° | 63.2° |
C14 | C13 | C12 | H12A | 174.7° | 176.9° |
C13 | C14 | C15 | H15 | 0.4° | 0.0° |
C13 | C14 | C20 | H20 | 0.2° | 0.0° |
C14 | C13 | C21 | H21 | 80.4° | 63.2° |
C14 | C13 | C21 | H21A | 38.4° | 57.0° |
C14 | C13 | C24 | H24 | 34.9° | 57.0° |
C14 | C13 | C24 | H24A | 82.8° | 63.2° |
C21 | C13 | C14 | C15 | 21.3° | 174.9° |
C21 | C13 | C14 | C20 | 159.1° | 4.8° |
C13 | C21 | C22 | H21 | 120.6° | 119.9° |
C13 | C21 | C22 | H21A | 120.6° | 119.9° |
C21 | C13 | C24 | C23 | 36.9° | 57.0° |
C21 | C13 | C12 | H12 | 170.2° | 176.7° |
C21 | C13 | C12 | H12A | 51.4° | 56.7° |
C13 | C21 | H21 | H21A | 118.2° | 120.1° |
C13 | C21 | C22 | H22 | 177.4° | 177.7° |
C13 | C21 | C22 | H22A | 62.6° | 62.4° |
C21 | C13 | C24 | H24 | 84.3° | 62.9° |
C21 | C13 | C24 | H24A | 158.0° | 176.9° |
C24 | C13 | C14 | C15 | 140.2° | 55.3° |
C24 | C13 | C14 | C20 | 40.1° | 124.4° |
C24 | C13 | C21 | C22 | 41.5° | 57.0° |
C13 | C24 | C23 | H24 | 121.1° | 119.9° |
C13 | C24 | C23 | H24A | 121.1° | 119.9° |
C24 | C13 | C12 | H12 | 50.5° | 57.1° |
C24 | C13 | C12 | H12A | 68.4° | 62.8° |
C24 | C13 | C21 | H21 | 162.1° | 176.9° |
C24 | C13 | C21 | H21A | 79.1° | 62.9° |
C13 | C24 | C23 | H23 | 73.9° | 62.4° |
C13 | C24 | C23 | H23A | 166.5° | 177.6° |
C13 | C24 | H24 | H24A | 116.5° | 120.1° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.4° | 0.0° |
C15 | C14 | C20 | C19 | 0.6° | 0.6° |
C14 | C15 | C16 | H16 | 179.6° | 179.9° |
C15 | C14 | C20 | H20 | 179.5° | 179.7° |
C20 | C14 | C15 | C16 | 0.8° | 0.3° |
C14 | C20 | C19 | C17 | 0.0° | 0.6° |
C14 | C20 | C19 | H20 | 180.0° | 179.7° |
C20 | C14 | C15 | H15 | 179.2° | 179.7° |
C14 | C20 | C19 | H19 | 180.0° | 179.7° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C19 | 0.2° | 0.0° |
C16 | C17 | C19 | C20 | 0.4° | 0.3° |
C17 | C16 | C15 | H15 | 179.6° | 180.0° |
C16 | C17 | C19 | H19 | 179.6° | 180.0° |
C17 | C19 | C20 | H19 | 180.0° | 179.7° |
C19 | C17 | C16 | H16 | 179.8° | 179.9° |
C17 | C19 | C20 | H20 | 180.0° | 179.7° |
C22 | C21 | H21 | H21A | 118.2° | 120.2° |
C21 | C22 | H22 | H22A | 119.9° | 120.0° |
C24 | C23 | H23 | H23A | 119.4° | 120.0° |
C23 | C24 | H24 | H24A | 116.5° | 120.1° |
HN1 | N1 | C12 | H12 | 132.4° | 124.9° |
HN1 | N1 | C12 | H12A | 108.8° | 115.1° |
H2 | C2 | C3 | H3 | 0.6° | 0.1° |
H3 | C3 | C4 | H4 | 0.6° | 0.1° |
H6 | C6 | C7 | H7 | 1.8° | 0.0° |
H9 | C9 | C10 | H10 | 1.9° | 0.1° |
H15 | C15 | C16 | H16 | 0.4° | 0.1° |
H18 | C18 | H18A | H18B | 120.0° | 120.1° |
H19 | C19 | C20 | H20 | 0.0° | 0.0° |
H21 | C21 | C22 | H22 | 62.0° | 62.5° |
H21 | C21 | C22 | H22A | 58.0° | 57.5° |
H21A | C21 | C22 | H22 | 56.8° | 57.8° |
H21A | C21 | C22 | H22A | 176.8° | 177.8° |
H23 | C23 | C24 | H24 | 165.0° | 177.7° |
H23 | C23 | C24 | H24A | 47.2° | 57.6° |
H23A | C23 | C24 | H24 | 45.4° | 57.7° |
H23A | C23 | C24 | H24A | 72.4° | 62.5° |