A1A1E
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N4 | N5 | sing | 1.29Å | 1.39Å | Aromatic |
N4 | C7 | doub | 1.31Å | 1.30Å | Aromatic |
N5 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
C7 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
C6 | C3 | sing | 1.48Å | 1.48Å | |
N3 | C8 | sing | 1.46Å | 1.49Å | |
C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
C5 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.53Å | 1.52Å | |
C8 | C10 | sing | 1.53Å | 1.52Å | |
N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | N2 | sing | 1.39Å | 1.42Å | |
N2 | C12 | sing | 1.47Å | 1.47Å | |
N2 | C11 | sing | 1.34Å | 1.40Å | |
C12 | C13 | sing | 1.51Å | 1.50Å | |
O1 | C11 | doub | 1.22Å | 1.21Å | |
C11 | C14 | sing | 1.48Å | 1.48Å | |
C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
C19 | C18 | sing | 1.51Å | 1.51Å | |
C19 | N6 | sing | 1.47Å | 1.49Å | |
C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C1 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
N6 | H19 | sing | 1.01Å | 1.00Å | |
N6 | H20 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N5 | N4 | C7 | 107.3° | 110.0° |
N4 | N5 | C6 | 107.0° | 109.6° |
N4 | C7 | N3 | 111.3° | 107.6° |
N4 | C7 | H7 | 124.4° | 126.2° |
N5 | C6 | N3 | 110.8° | 106.9° |
N5 | C6 | C3 | 123.1° | 126.5° |
C7 | N3 | C6 | 103.6° | 105.9° |
C7 | N3 | C8 | 128.0° | 127.1° |
N3 | C7 | H7 | 124.3° | 126.2° |
N3 | C6 | C3 | 125.9° | 126.6° |
C6 | N3 | C8 | 127.5° | 127.0° |
C6 | C3 | C4 | 118.8° | 119.8° |
C6 | C3 | N1 | 118.4° | 119.7° |
N3 | C8 | C9 | 110.5° | 109.5° |
N3 | C8 | C10 | 110.2° | 109.5° |
N3 | C8 | H18 | 108.4° | 109.5° |
C3 | C4 | C5 | 118.6° | 119.3° |
C4 | C3 | N1 | 122.7° | 120.6° |
C3 | C4 | H5 | 120.7° | 120.4° |
C4 | C5 | C1 | 119.9° | 118.6° |
C4 | C5 | H2 | 120.1° | 120.7° |
C5 | C4 | H5 | 120.7° | 120.4° |
C3 | N1 | C2 | 117.8° | 121.5° |
C5 | C1 | C2 | 117.4° | 119.3° |
C1 | C5 | H2 | 120.0° | 120.7° |
C5 | C1 | H6 | 121.3° | 120.4° |
C9 | C8 | C10 | 111.6° | 109.4° |
C8 | C9 | H10 | 109.5° | 109.4° |
C8 | C9 | H11 | 109.5° | 109.5° |
C8 | C9 | H12 | 109.5° | 109.5° |
C9 | C8 | H18 | 108.0° | 109.4° |
C8 | C10 | H13 | 109.5° | 109.5° |
C8 | C10 | H14 | 109.5° | 109.5° |
C8 | C10 | H15 | 109.4° | 109.5° |
C10 | C8 | H18 | 108.0° | 109.5° |
N1 | C2 | C1 | 123.5° | 120.7° |
N1 | C2 | N2 | 113.9° | 119.6° |
C1 | C2 | N2 | 122.6° | 119.6° |
C2 | C1 | H6 | 121.3° | 120.3° |
C2 | N2 | C12 | 120.0° | 125.6° |
C2 | N2 | C11 | 127.4° | 125.6° |
C12 | N2 | C11 | 112.6° | 108.8° |
N2 | C12 | C13 | 102.3° | 106.2° |
N2 | C12 | H8 | 111.2° | 110.1° |
N2 | C12 | H9 | 111.3° | 110.2° |
N2 | C11 | O1 | 125.0° | 124.9° |
N2 | C11 | C14 | 105.9° | 110.3° |
C12 | C13 | C14 | 110.0° | 106.4° |
C12 | C13 | C18 | 129.5° | 133.2° |
C13 | C12 | H8 | 111.3° | 110.1° |
C13 | C12 | H9 | 111.2° | 110.1° |
O1 | C11 | C14 | 129.0° | 124.8° |
C11 | C14 | C13 | 108.9° | 108.3° |
C11 | C14 | C15 | 129.8° | 132.3° |
C14 | C13 | C18 | 120.2° | 120.4° |
C13 | C14 | C15 | 121.2° | 119.4° |
C13 | C18 | C19 | 119.4° | 120.0° |
C13 | C18 | C17 | 118.3° | 120.0° |
C14 | C15 | C16 | 118.6° | 119.8° |
C14 | C15 | H3 | 120.7° | 120.1° |
C18 | C19 | N6 | 113.0° | 109.4° |
C19 | C18 | C17 | 122.4° | 120.0° |
C18 | C19 | H16 | 108.6° | 109.4° |
C18 | C19 | H17 | 108.6° | 109.5° |
N6 | C19 | H16 | 108.6° | 109.4° |
N6 | C19 | H17 | 108.6° | 109.5° |
C19 | N6 | H19 | 109.5° | 111.0° |
C19 | N6 | H20 | 109.5° | 111.0° |
C18 | C17 | C16 | 121.3° | 120.2° |
C18 | C17 | H4 | 119.3° | 120.0° |
C15 | C16 | C17 | 120.3° | 120.4° |
C15 | C16 | H1 | 119.8° | 119.8° |
C16 | C15 | H3 | 120.7° | 120.1° |
C17 | C16 | H1 | 119.8° | 119.8° |
C16 | C17 | H4 | 119.4° | 119.9° |
H8 | C12 | H9 | 109.5° | 110.1° |
H10 | C9 | H11 | 109.5° | 109.5° |
H10 | C9 | H12 | 109.5° | 109.4° |
H11 | C9 | H12 | 109.4° | 109.5° |
H13 | C10 | H14 | 109.5° | 109.5° |
H13 | C10 | H15 | 109.5° | 109.5° |
H14 | C10 | H15 | 109.5° | 109.4° |
H16 | C19 | H17 | 109.5° | 109.5° |
H19 | N6 | H20 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N5 | N4 | C7 | N3 | 1.3° | 0.0° |
N4 | N5 | C6 | N3 | 0.5° | 0.0° |
N4 | N5 | C6 | C3 | 175.4° | 179.9° |
N5 | N4 | C7 | H7 | 178.7° | 179.7° |
C7 | N4 | N5 | C6 | 1.1° | 0.0° |
N4 | C7 | N3 | H7 | 180.0° | 179.7° |
N4 | C7 | N3 | C6 | 1.0° | 0.0° |
N4 | C7 | N3 | C8 | 168.4° | 179.7° |
N5 | C6 | N3 | C7 | 0.3° | 0.0° |
N5 | C6 | N3 | C3 | 174.8° | 179.9° |
N5 | C6 | N3 | C8 | 169.2° | 179.7° |
N5 | C6 | C3 | C4 | 15.8° | 0.1° |
N5 | C6 | C3 | N1 | 160.8° | 180.0° |
C7 | N3 | C6 | C8 | 169.4° | 179.7° |
C7 | N3 | C6 | C3 | 174.5° | 179.9° |
C7 | N3 | C8 | C9 | 37.4° | 60.0° |
C7 | N3 | C8 | C10 | 86.4° | 60.0° |
C7 | N3 | C8 | H18 | 155.7° | 180.0° |
N3 | C6 | C3 | C4 | 170.0° | 180.0° |
N3 | C6 | C3 | N1 | 13.4° | 0.1° |
C6 | N3 | C8 | C9 | 155.6° | 119.7° |
C6 | N3 | C8 | C10 | 80.6° | 120.3° |
C6 | N3 | C7 | H7 | 179.0° | 179.8° |
C6 | N3 | C8 | H18 | 37.4° | 0.3° |
C3 | C6 | N3 | C8 | 16.1° | 0.2° |
C6 | C3 | C4 | N1 | 176.4° | 179.9° |
C6 | C3 | C4 | C5 | 179.6° | 180.0° |
C6 | C3 | N1 | C2 | 179.4° | 179.8° |
C6 | C3 | C4 | H5 | 0.4° | 0.1° |
N3 | C8 | C9 | C10 | 123.0° | 120.0° |
N3 | C8 | C9 | H18 | 118.5° | 120.0° |
N3 | C8 | C10 | H18 | 118.3° | 120.1° |
C8 | N3 | C7 | H7 | 11.6° | 0.0° |
N3 | C8 | C9 | H10 | 180.0° | 60.0° |
N3 | C8 | C9 | H11 | 60.0° | 180.0° |
N3 | C8 | C9 | H12 | 60.0° | 60.0° |
N3 | C8 | C10 | H13 | 180.0° | 59.9° |
N3 | C8 | C10 | H14 | 60.0° | 60.1° |
N3 | C8 | C10 | H15 | 60.0° | 180.0° |
C3 | C4 | C5 | H5 | 180.0° | 179.9° |
C3 | C4 | C5 | C1 | 0.8° | 0.1° |
C4 | C3 | N1 | C2 | 4.2° | 0.3° |
C3 | C4 | C5 | H2 | 179.2° | 179.8° |
C5 | C4 | C3 | N1 | 3.2° | 0.1° |
C4 | C5 | C1 | H2 | 180.0° | 179.6° |
C4 | C5 | C1 | C2 | 0.4° | 0.3° |
C4 | C5 | C1 | H6 | 179.6° | 179.7° |
C3 | N1 | C2 | C1 | 3.0° | 0.5° |
C3 | N1 | C2 | N2 | 174.8° | 180.0° |
N1 | C3 | C4 | H5 | 176.8° | 180.0° |
C5 | C1 | C2 | N1 | 0.7° | 0.5° |
C5 | C1 | C2 | H6 | 180.0° | 180.0° |
C5 | C1 | C2 | N2 | 176.9° | 180.0° |
C1 | C5 | C4 | H5 | 179.2° | 180.0° |
C9 | C8 | C10 | H18 | 118.6° | 120.0° |
C8 | C9 | H10 | H11 | 120.0° | 120.0° |
C8 | C9 | H10 | H12 | 120.0° | 120.0° |
C8 | C9 | H11 | H12 | 120.0° | 120.0° |
C9 | C8 | C10 | H13 | 56.9° | 60.0° |
C9 | C8 | C10 | H14 | 176.8° | 179.9° |
C9 | C8 | C10 | H15 | 63.1° | 60.0° |
C10 | C8 | C9 | H10 | 57.0° | 60.0° |
C10 | C8 | C9 | H11 | 63.0° | 60.0° |
C10 | C8 | C9 | H12 | 177.1° | 180.0° |
C8 | C10 | H13 | H14 | 120.0° | 120.0° |
C8 | C10 | H13 | H15 | 120.0° | 120.0° |
C8 | C10 | H14 | H15 | 120.0° | 120.0° |
N1 | C2 | C1 | N2 | 177.6° | 179.5° |
N1 | C2 | N2 | C12 | 0.8° | 175.5° |
N1 | C2 | N2 | C11 | 176.2° | 4.5° |
N1 | C2 | C1 | H6 | 179.3° | 179.5° |
C1 | C2 | N2 | C12 | 177.0° | 5.0° |
C1 | C2 | N2 | C11 | 6.0° | 175.0° |
C2 | C1 | C5 | H2 | 179.6° | 180.0° |
C2 | N2 | C12 | C11 | 177.4° | 180.0° |
C2 | N2 | C12 | C13 | 177.1° | 180.0° |
C2 | N2 | C11 | O1 | 4.0° | 0.1° |
C2 | N2 | C11 | C14 | 179.6° | 180.0° |
N2 | C2 | C1 | H6 | 3.1° | 0.0° |
C2 | N2 | C12 | H8 | 58.3° | 60.8° |
C2 | N2 | C12 | H9 | 64.0° | 60.8° |
N2 | C12 | C13 | H8 | 118.8° | 119.2° |
N2 | C12 | C13 | H9 | 118.8° | 119.3° |
C12 | N2 | C11 | O1 | 173.2° | 180.0° |
C12 | N2 | C11 | C14 | 3.2° | 0.0° |
N2 | C12 | C13 | C14 | 5.7° | 0.0° |
N2 | C12 | C13 | C18 | 179.2° | 179.6° |
N2 | C12 | H8 | H9 | 123.4° | 121.7° |
C11 | N2 | C12 | C13 | 5.4° | 0.0° |
N2 | C11 | O1 | C14 | 175.6° | 179.9° |
N2 | C11 | C14 | C13 | 0.6° | 0.0° |
N2 | C11 | C14 | C15 | 175.6° | 180.0° |
C11 | N2 | C12 | H8 | 124.3° | 119.2° |
C11 | N2 | C12 | H9 | 113.4° | 119.2° |
C12 | C13 | C14 | C11 | 4.1° | 0.0° |
C12 | C13 | C14 | C18 | 174.2° | 179.7° |
C12 | C13 | C14 | C15 | 172.5° | 180.0° |
C12 | C13 | C18 | C19 | 9.9° | 0.4° |
C12 | C13 | C18 | C17 | 170.3° | 179.9° |
C13 | C12 | H8 | H9 | 123.3° | 121.5° |
O1 | C11 | C14 | C13 | 176.9° | 179.9° |
O1 | C11 | C14 | C15 | 0.6° | 0.0° |
C11 | C14 | C13 | C15 | 176.6° | 180.0° |
C11 | C14 | C13 | C18 | 178.3° | 179.7° |
C11 | C14 | C15 | C16 | 175.0° | 180.0° |
C11 | C14 | C15 | H3 | 5.0° | 0.0° |
C14 | C13 | C18 | C19 | 177.3° | 180.0° |
C14 | C13 | C18 | C17 | 2.6° | 0.3° |
C13 | C14 | C15 | C16 | 0.9° | 0.0° |
C13 | C14 | C15 | H3 | 179.1° | 179.9° |
C14 | C13 | C12 | H8 | 124.5° | 119.2° |
C14 | C13 | C12 | H9 | 113.1° | 119.3° |
C18 | C13 | C14 | C15 | 1.6° | 0.3° |
C13 | C18 | C19 | C17 | 179.9° | 179.7° |
C13 | C18 | C19 | N6 | 179.2° | 80.1° |
C13 | C18 | C17 | C16 | 1.2° | 0.1° |
C13 | C18 | C17 | H4 | 178.8° | 180.0° |
C18 | C13 | C12 | H8 | 62.0° | 60.4° |
C18 | C13 | C12 | H9 | 60.3° | 61.1° |
C13 | C18 | C19 | H16 | 58.6° | 160.0° |
C13 | C18 | C19 | H17 | 60.3° | 39.9° |
C14 | C15 | C16 | H3 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 2.3° | 0.2° |
C14 | C15 | C16 | H1 | 177.7° | 180.0° |
C18 | C19 | N6 | H16 | 120.5° | 119.9° |
C18 | C19 | N6 | H17 | 120.5° | 120.0° |
C19 | C18 | C17 | C16 | 178.7° | 179.7° |
C19 | C18 | C17 | H4 | 1.3° | 0.4° |
C18 | C19 | H16 | H17 | 118.4° | 120.0° |
C18 | C19 | N6 | H19 | 180.0° | 56.0° |
C18 | C19 | N6 | H20 | 60.0° | 180.0° |
N6 | C19 | C18 | C17 | 0.7° | 100.3° |
N6 | C19 | H16 | H17 | 118.4° | 120.0° |
C19 | N6 | H19 | H20 | 120.0° | 124.0° |
C18 | C17 | C16 | C15 | 1.3° | 0.2° |
C18 | C17 | C16 | H4 | 180.0° | 179.9° |
C18 | C17 | C16 | H1 | 178.7° | 180.0° |
C17 | C18 | C19 | H16 | 121.2° | 19.6° |
C17 | C18 | C19 | H17 | 119.8° | 139.7° |
C15 | C16 | C17 | H1 | 180.0° | 179.8° |
C15 | C16 | C17 | H4 | 178.7° | 179.7° |
C17 | C16 | C15 | H3 | 177.7° | 179.8° |
H1 | C16 | C15 | H3 | 2.3° | 0.0° |
H1 | C16 | C17 | H4 | 1.4° | 0.1° |
H2 | C5 | C4 | H5 | 0.8° | 0.3° |
H2 | C5 | C1 | H6 | 0.4° | 0.1° |
H10 | C9 | H11 | H12 | 120.0° | 120.0° |
H10 | C9 | C8 | H18 | 61.5° | NaN° |
H11 | C9 | C8 | H18 | 178.4° | 60.0° |
H12 | C9 | C8 | H18 | 58.5° | 60.0° |
H13 | C10 | H14 | H15 | 120.0° | 120.0° |
H13 | C10 | C8 | H18 | 61.7° | 180.0° |
H14 | C10 | C8 | H18 | 58.3° | 60.0° |
H15 | C10 | C8 | H18 | 178.3° | 59.9° |
H16 | C19 | N6 | H19 | 59.4° | 63.9° |
H16 | C19 | N6 | H20 | 179.5° | 60.1° |
H17 | C19 | N6 | H19 | 59.5° | 176.0° |
H17 | C19 | N6 | H20 | 60.5° | 60.0° |