05B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | C6 | sing | 1.53Å | 1.52Å | |
C1 | C7 | sing | 1.53Å | 1.55Å | |
C1 | C11 | sing | 1.51Å | 1.55Å | |
C2 | N3 | sing | 1.46Å | 1.48Å | |
N3 | C4 | sing | 1.35Å | 1.37Å | |
C4 | O10 | doub | 1.22Å | 1.26Å | |
C4 | C12 | sing | 1.47Å | 1.49Å | |
N5 | C8 | sing | 1.47Å | 1.45Å | |
N5 | C9 | sing | 1.47Å | 1.47Å | |
C6 | C9 | sing | 1.53Å | 1.56Å | |
C7 | C8 | sing | 1.53Å | 1.56Å | |
C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | N15 | sing | 1.33Å | 1.31Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.36Å | 1.34Å | Aromatic |
C14 | N15 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C16 | sing | 1.48Å | 1.46Å | Aromatic |
C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
C16 | N21 | sing | 1.33Å | 1.34Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | N19 | doub | 1.32Å | 1.31Å | Aromatic |
N19 | C20 | sing | 1.33Å | 1.35Å | Aromatic |
C20 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
C20 | C22 | sing | 1.48Å | 1.44Å | Aromatic |
C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
C22 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
C24 | C27 | doub | 1.39Å | 1.37Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
C26 | O30 | sing | 1.37Å | 1.35Å | |
C27 | O28 | sing | 1.36Å | 1.37Å | |
O28 | C29 | sing | 1.44Å | 1.44Å | |
C29 | O30 | sing | 1.44Å | 1.47Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
N5 | HN5 | sing | 1.01Å | 1.00Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
N15 | HN15 | sing | 0.97Å | 1.00Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.09Å | 1.10Å | |
C29 | H29A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 111.2° | 109.7° |
C2 | C1 | C7 | 109.4° | 109.7° |
C2 | C1 | C11 | 104.3° | 108.9° |
C1 | C2 | N3 | 113.5° | 112.9° |
C1 | C2 | H2 | 108.1° | 108.8° |
C1 | C2 | H2A | 108.2° | 108.8° |
C6 | C1 | C7 | 109.7° | 109.3° |
C6 | C1 | C11 | 111.1° | 109.6° |
C1 | C6 | C9 | 111.3° | 109.3° |
C1 | C6 | H6 | 108.9° | 109.5° |
C1 | C6 | H6A | 108.9° | 109.5° |
C7 | C1 | C11 | 111.1° | 109.6° |
C1 | C7 | C8 | 118.1° | 109.2° |
C1 | C7 | H7 | 106.7° | 109.5° |
C1 | C7 | H7A | 106.7° | 109.5° |
C1 | C11 | C12 | 125.5° | 120.9° |
C1 | C11 | N15 | 127.4° | 131.0° |
C2 | N3 | C4 | 124.5° | 122.6° |
N3 | C2 | H2 | 108.2° | 108.8° |
N3 | C2 | H2A | 108.1° | 108.8° |
C2 | N3 | HN3 | 117.7° | 118.7° |
N3 | C4 | O10 | 122.7° | 121.6° |
N3 | C4 | C12 | 112.1° | 116.7° |
C4 | N3 | HN3 | 117.7° | 118.7° |
O10 | C4 | C12 | 125.1° | 121.7° |
C4 | C12 | C11 | 120.8° | 120.7° |
C4 | C12 | C13 | 131.1° | 131.8° |
C8 | N5 | C9 | 116.1° | 111.2° |
N5 | C8 | C7 | 109.3° | 109.5° |
C8 | N5 | HN5 | 107.3° | 111.0° |
N5 | C8 | H8 | 109.5° | 109.5° |
N5 | C8 | H8A | 109.5° | 109.5° |
N5 | C9 | C6 | 111.6° | 109.5° |
C9 | N5 | HN5 | 107.3° | 111.0° |
N5 | C9 | H9 | 108.8° | 109.4° |
N5 | C9 | H9A | 108.8° | 109.4° |
C9 | C6 | H6 | 108.9° | 109.5° |
C9 | C6 | H6A | 108.9° | 109.5° |
C6 | C9 | H9 | 108.8° | 109.5° |
C6 | C9 | H9A | 108.7° | 109.5° |
C8 | C7 | H7 | 106.7° | 109.5° |
C8 | C7 | H7A | 106.7° | 109.5° |
C7 | C8 | H8 | 109.5° | 109.4° |
C7 | C8 | H8A | 109.5° | 109.5° |
C12 | C11 | N15 | 106.9° | 108.1° |
C11 | C12 | C13 | 107.9° | 107.5° |
C11 | N15 | C14 | 110.2° | 109.2° |
C11 | N15 | HN15 | 124.9° | 125.4° |
C12 | C13 | C14 | 106.6° | 106.7° |
C12 | C13 | H13 | 126.7° | 126.6° |
C13 | C14 | N15 | 108.3° | 108.5° |
C13 | C14 | C16 | 130.5° | 125.7° |
C14 | C13 | H13 | 126.7° | 126.6° |
N15 | C14 | C16 | 121.2° | 125.8° |
C14 | N15 | HN15 | 124.9° | 125.4° |
C14 | C16 | C17 | 122.8° | 120.5° |
C14 | C16 | N21 | 118.9° | 120.6° |
C17 | C16 | N21 | 118.3° | 118.9° |
C16 | C17 | C18 | 118.6° | 118.4° |
C16 | C17 | H17 | 120.7° | 120.8° |
C16 | N21 | C20 | 119.8° | 120.6° |
C17 | C18 | N19 | 122.6° | 119.4° |
C18 | C17 | H17 | 120.7° | 120.8° |
C17 | C18 | H18 | 118.7° | 120.3° |
C18 | N19 | C20 | 117.3° | 121.0° |
N19 | C18 | H18 | 118.7° | 120.3° |
N19 | C20 | N21 | 123.3° | 121.7° |
N19 | C20 | C22 | 115.9° | 119.1° |
N21 | C20 | C22 | 120.8° | 119.2° |
C20 | C22 | C23 | 116.8° | 120.0° |
C20 | C22 | C25 | 122.4° | 120.1° |
C23 | C22 | C25 | 120.8° | 119.9° |
C22 | C23 | C24 | 121.1° | 120.0° |
C22 | C23 | H23 | 119.4° | 120.0° |
C22 | C25 | C26 | 117.7° | 119.9° |
C22 | C25 | H25 | 121.2° | 120.1° |
C23 | C24 | C27 | 119.5° | 120.2° |
C24 | C23 | H23 | 119.5° | 120.0° |
C23 | C24 | H24 | 120.2° | 119.9° |
C24 | C27 | C26 | 119.5° | 120.0° |
C24 | C27 | O28 | 129.3° | 131.4° |
C27 | C24 | H24 | 120.3° | 119.9° |
C25 | C26 | C27 | 121.4° | 120.0° |
C25 | C26 | O30 | 131.6° | 131.5° |
C26 | C25 | H25 | 121.2° | 120.0° |
C27 | C26 | O30 | 107.0° | 108.6° |
C26 | C27 | O28 | 111.2° | 108.6° |
C26 | O30 | C29 | 106.8° | 105.4° |
C27 | O28 | C29 | 104.5° | 105.5° |
O28 | C29 | O30 | 104.3° | 103.6° |
O28 | C29 | H29 | 111.2° | 110.6° |
O28 | C29 | H29A | 111.2° | 110.6° |
O30 | C29 | H29 | 111.2° | 111.0° |
O30 | C29 | H29A | 111.2° | 110.2° |
H2 | C2 | H2A | 110.8° | 108.7° |
H6 | C6 | H6A | 110.1° | 109.5° |
H7 | C7 | H7A | 112.1° | 109.6° |
H8 | C8 | H8A | 109.4° | 109.4° |
H9 | C9 | H9A | 110.2° | 109.5° |
H29 | C29 | H29A | 107.7° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 121.1° | 120.3° |
C2 | C1 | C6 | C11 | 115.6° | 119.5° |
C2 | C1 | C7 | C11 | 114.6° | 119.6° |
C1 | C2 | N3 | H2 | 120.0° | 120.9° |
C1 | C2 | N3 | H2A | 120.0° | 120.9° |
C1 | C2 | N3 | C4 | 48.7° | 38.9° |
C2 | C1 | C6 | C9 | 72.3° | 62.7° |
C2 | C1 | C7 | C8 | 76.3° | 62.7° |
C2 | C1 | C11 | C12 | 23.3° | 29.2° |
C2 | C1 | C11 | N15 | 152.0° | 150.8° |
C1 | C2 | H2 | H2A | 118.3° | 118.4° |
C1 | C2 | N3 | HN3 | 131.3° | 141.0° |
C2 | C1 | C6 | H6 | 167.7° | 177.3° |
C2 | C1 | C6 | H6A | 47.7° | 57.2° |
C2 | C1 | C7 | H7 | 43.7° | 57.3° |
C2 | C1 | C7 | H7A | 163.7° | 177.4° |
C6 | C1 | C7 | C11 | 123.2° | 120.2° |
C6 | C1 | C2 | N3 | 74.0° | 166.4° |
C1 | C6 | C9 | N5 | 55.9° | 59.1° |
C1 | C6 | C9 | H6 | 120.0° | 120.0° |
C1 | C6 | C9 | H6A | 120.0° | 119.9° |
C6 | C1 | C7 | C8 | 45.9° | 57.6° |
C6 | C1 | C11 | C12 | 96.6° | 149.2° |
C6 | C1 | C11 | N15 | 88.2° | 30.8° |
C6 | C1 | C2 | H2 | 165.9° | 72.7° |
C6 | C1 | C2 | H2A | 46.0° | 45.6° |
C1 | C6 | H6 | H6A | 119.3° | 120.1° |
C6 | C1 | C7 | H7 | 165.9° | 177.5° |
C6 | C1 | C7 | H7A | 74.1° | 62.4° |
C1 | C6 | C9 | H9 | 64.1° | 60.9° |
C1 | C6 | C9 | H9A | 175.9° | 179.0° |
C7 | C1 | C2 | N3 | 164.6° | 73.6° |
C1 | C7 | C8 | N5 | 45.3° | 59.1° |
C7 | C1 | C6 | C9 | 48.8° | 57.6° |
C1 | C7 | C8 | H7 | 120.0° | 119.9° |
C1 | C7 | C8 | H7A | 120.0° | 120.0° |
C7 | C1 | C11 | C12 | 141.0° | 90.9° |
C7 | C1 | C11 | N15 | 34.3° | 89.1° |
C7 | C1 | C2 | H2 | 44.6° | 47.3° |
C7 | C1 | C2 | H2A | 75.4° | 165.6° |
C7 | C1 | C6 | H6 | 71.2° | 62.4° |
C7 | C1 | C6 | H6A | 168.8° | 177.5° |
C1 | C7 | H7 | H7A | 116.4° | 120.1° |
C1 | C7 | C8 | H8 | 165.3° | 179.2° |
C1 | C7 | C8 | H8A | 74.7° | 60.9° |
C11 | C1 | C2 | N3 | 45.7° | 46.5° |
C1 | C11 | C12 | C4 | 5.7° | 0.2° |
C11 | C1 | C6 | C9 | 172.0° | 177.8° |
C11 | C1 | C7 | C8 | 169.2° | 177.8° |
C1 | C11 | C12 | N15 | 176.1° | 180.0° |
C1 | C11 | C12 | C13 | 178.2° | 179.9° |
C1 | C11 | N15 | C14 | 178.2° | 180.0° |
C11 | C1 | C2 | H2 | 74.3° | 167.3° |
C11 | C1 | C2 | H2A | 165.7° | 74.4° |
C11 | C1 | C6 | H6 | 52.0° | 57.8° |
C11 | C1 | C6 | H6A | 68.0° | 62.4° |
C11 | C1 | C7 | H7 | 70.9° | 62.3° |
C11 | C1 | C7 | H7A | 49.1° | 57.8° |
C1 | C11 | N15 | HN15 | 1.8° | 0.2° |
C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
C2 | N3 | C4 | O10 | 161.8° | 172.1° |
C2 | N3 | C4 | C12 | 16.3° | 7.9° |
N3 | C2 | H2 | H2A | 118.3° | 118.3° |
N3 | C4 | O10 | C12 | 177.9° | 180.0° |
N3 | C4 | C12 | C11 | 11.0° | 12.8° |
N3 | C4 | C12 | C13 | 173.9° | 167.3° |
C4 | N3 | C2 | H2 | 71.3° | 159.8° |
C4 | N3 | C2 | H2A | 168.8° | 81.9° |
O10 | C4 | C12 | C11 | 170.9° | 167.2° |
O10 | C4 | C12 | C13 | 4.1° | 12.7° |
O10 | C4 | N3 | HN3 | 18.2° | 8.0° |
C4 | C12 | C11 | C13 | 176.1° | 179.9° |
C4 | C12 | C11 | N15 | 178.2° | 179.9° |
C4 | C12 | C13 | C14 | 176.7° | 179.8° |
C12 | C4 | N3 | HN3 | 163.7° | 172.0° |
C4 | C12 | C13 | H13 | 3.3° | 0.1° |
C8 | N5 | C9 | HN5 | 120.0° | 124.1° |
C8 | N5 | C9 | C6 | 58.3° | 61.8° |
N5 | C8 | C7 | H8 | 120.0° | 120.0° |
N5 | C8 | C7 | H8A | 120.0° | 120.1° |
N5 | C8 | C7 | H7 | 165.3° | 179.0° |
N5 | C8 | C7 | H7A | 74.7° | 60.8° |
N5 | C8 | H8 | H8A | 120.1° | 120.0° |
C8 | N5 | C9 | H9 | 61.7° | 58.3° |
C8 | N5 | C9 | H9A | 178.3° | 178.3° |
N5 | C9 | C6 | H9 | 120.0° | 120.0° |
N5 | C9 | C6 | H9A | 120.0° | 120.0° |
C9 | N5 | C8 | C7 | 50.8° | 61.8° |
N5 | C9 | C6 | H6 | 64.1° | 60.9° |
N5 | C9 | C6 | H6A | 175.9° | 179.0° |
C9 | N5 | C8 | H8 | 170.8° | 178.2° |
C9 | N5 | C8 | H8A | 69.2° | 58.3° |
N5 | C9 | H9 | H9A | 119.2° | 119.9° |
C6 | C9 | N5 | HN5 | 178.3° | 174.1° |
C9 | C6 | H6 | H6A | 119.2° | 120.1° |
C6 | C9 | H9 | H9A | 119.1° | 120.0° |
C7 | C8 | N5 | HN5 | 170.8° | 174.1° |
C8 | C7 | H7 | H7A | 116.5° | 120.1° |
C7 | C8 | H8 | H8A | 120.1° | 120.0° |
C11 | C12 | C13 | C14 | 1.2° | 0.1° |
C12 | C11 | N15 | C14 | 2.3° | 0.0° |
C11 | C12 | C13 | H13 | 178.8° | 180.0° |
C12 | C11 | N15 | HN15 | 177.8° | 179.9° |
N15 | C11 | C12 | C13 | 2.2° | 0.1° |
C11 | N15 | C14 | C13 | 1.6° | 0.0° |
C11 | N15 | C14 | HN15 | 180.0° | 179.9° |
C11 | N15 | C14 | C16 | 178.6° | 179.9° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | N15 | 0.2° | 0.0° |
C12 | C13 | C14 | C16 | 176.8° | 180.0° |
C13 | C14 | N15 | C16 | 177.0° | 179.9° |
C13 | C14 | C16 | C17 | 6.3° | 180.0° |
C13 | C14 | C16 | N21 | 173.0° | 0.3° |
C13 | C14 | N15 | HN15 | 178.5° | 179.9° |
N15 | C14 | C16 | C17 | 177.4° | 0.1° |
N15 | C14 | C16 | N21 | 3.3° | 179.8° |
N15 | C14 | C13 | H13 | 179.9° | 180.0° |
C14 | C16 | C17 | N21 | 179.3° | 179.7° |
C14 | C16 | C17 | C18 | 179.7° | 180.0° |
C14 | C16 | N21 | C20 | 179.7° | 179.8° |
C16 | C14 | C13 | H13 | 3.2° | 0.1° |
C16 | C14 | N15 | HN15 | 1.5° | 0.2° |
C14 | C16 | C17 | H17 | 0.3° | 0.0° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | N19 | 0.3° | 0.0° |
C17 | C16 | N21 | C20 | 0.9° | 0.5° |
C16 | C17 | C18 | H18 | 179.7° | 180.0° |
N21 | C16 | C17 | C18 | 1.0° | 0.2° |
C16 | N21 | C20 | N19 | 0.4° | 0.5° |
C16 | N21 | C20 | C22 | 178.4° | 179.7° |
N21 | C16 | C17 | H17 | 179.1° | 179.7° |
C17 | C18 | N19 | H18 | 180.0° | 180.0° |
C17 | C18 | N19 | C20 | 1.5° | 0.0° |
C18 | N19 | C20 | N21 | 1.6° | 0.3° |
C18 | N19 | C20 | C22 | 179.8° | 180.0° |
N19 | C18 | C17 | H17 | 179.7° | 180.0° |
N19 | C20 | N21 | C22 | 178.1° | 179.7° |
N19 | C20 | C22 | C23 | 37.8° | 180.0° |
N19 | C20 | C22 | C25 | 142.4° | 0.3° |
C20 | N19 | C18 | H18 | 178.5° | 180.0° |
N21 | C20 | C22 | C23 | 144.0° | 0.2° |
N21 | C20 | C22 | C25 | 35.8° | 180.0° |
C20 | C22 | C23 | C25 | 179.8° | 179.7° |
C20 | C22 | C23 | C24 | 178.7° | 180.0° |
C20 | C22 | C25 | C26 | 179.9° | 180.0° |
C20 | C22 | C23 | H23 | 1.3° | 0.0° |
C20 | C22 | C25 | H25 | 0.0° | 0.0° |
C22 | C23 | C24 | H23 | 180.0° | 179.9° |
C22 | C23 | C24 | C27 | 2.4° | 0.0° |
C23 | C22 | C25 | C26 | 0.2° | 0.3° |
C22 | C23 | C24 | H24 | 177.6° | 180.0° |
C23 | C22 | C25 | H25 | 179.8° | 179.8° |
C25 | C22 | C23 | C24 | 1.5° | 0.3° |
C22 | C25 | C26 | H25 | 180.0° | 179.9° |
C22 | C25 | C26 | C27 | 0.3° | 0.0° |
C22 | C25 | C26 | O30 | 179.4° | 179.9° |
C25 | C22 | C23 | H23 | 178.5° | 179.8° |
C23 | C24 | C27 | H24 | 180.0° | 180.0° |
C23 | C24 | C27 | C26 | 1.9° | 0.3° |
C23 | C24 | C27 | O28 | 179.0° | 180.0° |
C24 | C27 | C26 | C25 | 0.5° | 0.3° |
C24 | C27 | C26 | O28 | 177.6° | 179.8° |
C24 | C27 | C26 | O30 | 178.7° | 179.8° |
C24 | C27 | O28 | C29 | 162.9° | 162.6° |
C27 | C24 | C23 | H23 | 177.6° | 179.9° |
C25 | C26 | C27 | O30 | 179.3° | 179.9° |
C25 | C26 | C27 | O28 | 178.2° | 179.9° |
C25 | C26 | O30 | C29 | 163.2° | 162.3° |
C26 | C27 | O28 | C29 | 14.5° | 17.6° |
C27 | C26 | O30 | C29 | 16.0° | 17.6° |
C26 | C27 | C24 | H24 | 178.1° | 179.7° |
C27 | C26 | C25 | H25 | 179.7° | 180.0° |
O30 | C26 | C27 | O28 | 1.1° | 0.0° |
C26 | O30 | C29 | O28 | 24.6° | 27.6° |
O30 | C26 | C25 | H25 | 0.6° | 0.0° |
C26 | O30 | C29 | H29 | 144.6° | 91.1° |
C26 | O30 | C29 | H29A | 95.4° | 146.0° |
C27 | O28 | C29 | O30 | 23.2° | 27.7° |
O28 | C27 | C24 | H24 | 1.0° | 0.0° |
C27 | O28 | C29 | H29 | 143.2° | 91.3° |
C27 | O28 | C29 | H29A | 96.8° | 145.7° |
O28 | C29 | O30 | H29 | 120.0° | 118.7° |
O28 | C29 | O30 | H29A | 120.0° | 118.3° |
O28 | C29 | H29 | H29A | 122.1° | 122.9° |
O30 | C29 | H29 | H29A | 122.1° | 122.7° |
H2 | C2 | N3 | HN3 | 108.8° | 20.2° |
H2A | C2 | N3 | HN3 | 11.2° | 98.1° |
HN5 | N5 | C8 | H8 | 69.2° | 54.1° |
HN5 | N5 | C8 | H8A | 50.8° | 65.9° |
HN5 | N5 | C9 | H9 | 58.3° | 65.8° |
HN5 | N5 | C9 | H9A | 61.7° | 54.1° |
H6 | C6 | C9 | H9 | 175.9° | 179.1° |
H6 | C6 | C9 | H9A | 55.9° | 59.0° |
H6A | C6 | C9 | H9 | 55.9° | 59.0° |
H6A | C6 | C9 | H9A | 64.1° | 61.1° |
H7 | C7 | C8 | H8 | 74.7° | 61.0° |
H7 | C7 | C8 | H8A | 45.3° | 58.9° |
H7A | C7 | C8 | H8 | 45.3° | 59.2° |
H7A | C7 | C8 | H8A | 165.3° | 179.1° |
H17 | C17 | C18 | H18 | 0.3° | 0.0° |
H23 | C23 | C24 | H24 | 2.4° | 0.1° |