A1L0H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
C18 | N5 | sing | 1.32Å | 1.37Å | Aromatic |
N6 | C19 | sing | 1.33Å | 1.35Å | Aromatic |
N5 | C16 | doub | 1.33Å | 1.36Å | Aromatic |
C19 | N7 | sing | 1.38Å | 1.31Å | |
C19 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C16 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
C17 | N4 | sing | 1.35Å | 1.38Å | Aromatic |
N3 | C14 | sing | 1.46Å | 1.47Å | |
N3 | C15 | sing | 1.36Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.55Å | 1.54Å | |
C14 | O5 | sing | 1.44Å | 1.43Å | |
N4 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
O7 | C13 | sing | 1.43Å | 1.42Å | |
C13 | C12 | sing | 1.54Å | 1.51Å | |
O5 | C11 | sing | 1.44Å | 1.44Å | |
C11 | C12 | sing | 1.54Å | 1.52Å | |
C11 | C10 | sing | 1.53Å | 1.53Å | |
O1 | C9 | doub | 1.21Å | 1.24Å | |
C12 | O6 | sing | 1.43Å | 1.45Å | |
BR | C5 | sing | 1.89Å | 1.92Å | |
O2 | C10 | sing | 1.43Å | 1.45Å | |
O2 | S | sing | 1.52Å | 1.59Å | |
C9 | C8 | sing | 1.51Å | 1.49Å | |
C9 | N2 | sing | 1.35Å | 1.34Å | |
O4 | S | doub | 1.42Å | 1.44Å | |
C8 | C7 | sing | 1.53Å | 1.53Å | |
C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
S | N2 | sing | 1.66Å | 1.57Å | |
S | O3 | doub | 1.42Å | 1.44Å | |
C6 | C7 | sing | 1.51Å | 1.50Å | |
C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | N1 | sing | 1.47Å | 1.51Å | |
C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C2 | H3 | sing | 1.08Å | 1.08Å | |
C1 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
N1 | H6 | sing | 1.01Å | 1.00Å | |
N1 | H7 | sing | 1.01Å | 1.00Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
N2 | H11 | sing | 0.97Å | 1.00Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
O6 | H16 | sing | 0.97Å | 0.95Å | |
C13 | H17 | sing | 1.09Å | 1.10Å | |
O7 | H18 | sing | 0.97Å | 0.95Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.08Å | 1.08Å | |
N7 | H21 | sing | 0.97Å | 1.00Å | |
N7 | H22 | sing | 0.97Å | 1.00Å | |
C15 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N6 | C18 | N5 | 122.5° | 122.5° |
C18 | N6 | C19 | 120.5° | 121.2° |
N6 | C18 | H20 | 118.7° | 118.8° |
C18 | N5 | C16 | 117.3° | 120.6° |
N5 | C18 | H20 | 118.8° | 118.8° |
N6 | C19 | N7 | 117.7° | 120.8° |
N6 | C19 | C17 | 120.0° | 118.5° |
N5 | C16 | C17 | 122.1° | 119.1° |
N5 | C16 | N3 | 129.3° | 134.9° |
N7 | C19 | C17 | 122.4° | 120.7° |
C19 | N7 | H21 | 109.5° | 120.0° |
C19 | N7 | H22 | 109.5° | 120.0° |
C19 | C17 | C16 | 117.2° | 118.1° |
C19 | C17 | N4 | 135.8° | 134.7° |
C17 | C16 | N3 | 108.6° | 106.0° |
C16 | C17 | N4 | 106.7° | 107.2° |
C16 | N3 | C14 | 127.1° | 126.3° |
C16 | N3 | C15 | 106.2° | 107.4° |
C17 | N4 | C15 | 107.5° | 109.4° |
C14 | N3 | C15 | 126.7° | 126.3° |
N3 | C14 | C13 | 108.1° | 110.4° |
N3 | C14 | O5 | 106.4° | 110.4° |
N3 | C14 | H19 | 111.8° | 110.5° |
N3 | C15 | N4 | 110.9° | 110.0° |
N3 | C15 | H23 | 124.5° | 125.0° |
C13 | C14 | O5 | 107.2° | 104.8° |
C14 | C13 | O7 | 107.8° | 110.6° |
C14 | C13 | C12 | 102.1° | 104.1° |
C14 | C13 | H17 | 110.9° | 110.5° |
C13 | C14 | H19 | 110.7° | 110.3° |
C14 | O5 | C11 | 107.7° | 105.3° |
O5 | C14 | H19 | 112.4° | 110.4° |
N4 | C15 | H23 | 124.6° | 125.0° |
O7 | C13 | C12 | 111.2° | 110.5° |
O7 | C13 | H17 | 112.8° | 110.4° |
C13 | O7 | H18 | 109.5° | 114.0° |
C13 | C12 | C11 | 100.3° | 104.1° |
C13 | C12 | O6 | 115.9° | 110.5° |
C13 | C12 | H15 | 110.4° | 110.7° |
C12 | C13 | H17 | 111.4° | 110.5° |
O5 | C11 | C12 | 105.5° | 104.8° |
O5 | C11 | C10 | 108.5° | 110.4° |
O5 | C11 | H14 | 111.2° | 110.4° |
C12 | C11 | C10 | 111.6° | 110.4° |
C11 | C12 | O6 | 108.0° | 110.5° |
C12 | C11 | H14 | 110.0° | 110.4° |
C11 | C12 | H15 | 110.3° | 110.5° |
C11 | C10 | O2 | 108.7° | 109.5° |
C11 | C10 | H12 | 109.6° | 109.5° |
C11 | C10 | H13 | 109.7° | 109.4° |
C10 | C11 | H14 | 109.8° | 110.4° |
O1 | C9 | C8 | 118.5° | 120.0° |
O1 | C9 | N2 | 123.0° | 120.0° |
O6 | C12 | H15 | 111.3° | 110.4° |
C12 | O6 | H16 | 109.5° | 114.0° |
BR | C5 | C4 | 118.1° | 120.0° |
BR | C5 | C6 | 117.5° | 120.0° |
C10 | O2 | S | 111.8° | 114.0° |
O2 | C10 | H12 | 109.7° | 109.5° |
O2 | C10 | H13 | 109.7° | 109.5° |
O2 | S | O4 | 100.1° | 106.4° |
O2 | S | N2 | 111.2° | 107.2° |
O2 | S | O3 | 105.2° | 106.4° |
C8 | C9 | N2 | 118.5° | 120.0° |
C9 | C8 | C7 | 116.4° | 109.4° |
C9 | C8 | H9 | 107.7° | 109.5° |
C9 | C8 | H10 | 107.7° | 109.5° |
C9 | N2 | S | 121.7° | 120.0° |
C9 | N2 | H11 | 119.1° | 120.0° |
O4 | S | N2 | 114.6° | 106.4° |
O4 | S | O3 | 116.0° | 123.2° |
C8 | C7 | C6 | 109.5° | 109.4° |
C8 | C7 | N1 | 107.7° | 109.5° |
C8 | C7 | H5 | 108.4° | 109.4° |
C7 | C8 | H9 | 107.7° | 109.4° |
C7 | C8 | H10 | 107.7° | 109.5° |
C5 | C4 | C3 | 118.2° | 120.0° |
C4 | C5 | C6 | 124.4° | 120.0° |
C5 | C4 | H1 | 120.9° | 120.0° |
C4 | C3 | C2 | 117.6° | 120.0° |
C3 | C4 | H1 | 120.9° | 120.0° |
C4 | C3 | H2 | 121.2° | 120.0° |
C5 | C6 | C7 | 123.4° | 120.0° |
C5 | C6 | C1 | 116.1° | 120.0° |
N2 | S | O3 | 108.9° | 106.4° |
S | N2 | H11 | 119.1° | 120.0° |
C7 | C6 | C1 | 120.6° | 120.0° |
C6 | C7 | N1 | 113.7° | 109.5° |
C6 | C7 | H5 | 108.8° | 109.5° |
C6 | C1 | C2 | 120.3° | 120.0° |
C6 | C1 | H4 | 119.8° | 120.0° |
N1 | C7 | H5 | 108.6° | 109.5° |
C7 | N1 | H6 | 109.5° | 111.0° |
C7 | N1 | H7 | 109.5° | 111.0° |
C3 | C2 | C1 | 123.4° | 120.1° |
C2 | C3 | H2 | 121.2° | 120.0° |
C3 | C2 | H3 | 118.3° | 120.0° |
C1 | C2 | H3 | 118.3° | 119.9° |
C2 | C1 | H4 | 119.8° | 120.0° |
H6 | N1 | H7 | 109.4° | 111.0° |
H9 | C8 | H10 | 109.5° | 109.5° |
H12 | C10 | H13 | 109.5° | 109.4° |
H21 | N7 | H22 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N6 | C18 | N5 | H20 | 180.0° | 179.9° |
N6 | C18 | N5 | C16 | 6.6° | 0.0° |
C18 | N6 | C19 | N7 | 176.9° | 180.0° |
C18 | N6 | C19 | C17 | 3.2° | 0.0° |
N5 | C18 | N6 | C19 | 7.4° | 0.0° |
C18 | N5 | C16 | C17 | 1.7° | 0.0° |
C18 | N5 | C16 | N3 | 179.9° | 180.0° |
N6 | C19 | N7 | C17 | 179.9° | 179.9° |
N6 | C19 | C17 | C16 | 1.4° | 0.1° |
N6 | C19 | C17 | N4 | 175.5° | 180.0° |
C19 | N6 | C18 | H20 | 172.6° | 179.9° |
N6 | C19 | N7 | H21 | 0.0° | 0.1° |
N6 | C19 | N7 | H22 | 120.0° | 180.0° |
N5 | C16 | C17 | C19 | 2.1° | 0.1° |
N5 | C16 | C17 | N3 | 178.6° | 180.0° |
N5 | C16 | C17 | N4 | 177.8° | 180.0° |
N5 | C16 | N3 | C14 | 2.3° | 0.0° |
N5 | C16 | N3 | C15 | 178.7° | 179.7° |
C16 | N5 | C18 | H20 | 173.4° | 179.9° |
N7 | C19 | C17 | C16 | 178.5° | 180.0° |
N7 | C19 | C17 | N4 | 4.4° | 0.1° |
C19 | N7 | H21 | H22 | 120.0° | 179.9° |
C19 | C17 | C16 | N4 | 175.7° | 179.9° |
C19 | C17 | C16 | N3 | 176.5° | 180.0° |
C19 | C17 | N4 | C15 | 176.1° | 179.8° |
C17 | C19 | N7 | H21 | 179.9° | 180.0° |
C17 | C19 | N7 | H22 | 60.0° | 0.1° |
C17 | C16 | N3 | C14 | 179.2° | 179.9° |
C17 | C16 | N3 | C15 | 0.2° | 0.2° |
C16 | C17 | N4 | C15 | 1.6° | 0.3° |
N3 | C16 | C17 | N4 | 0.8° | 0.0° |
C16 | N3 | C14 | C15 | 178.8° | 179.7° |
C16 | N3 | C14 | C13 | 92.3° | 85.3° |
C16 | N3 | C14 | O5 | 152.8° | 159.3° |
C16 | N3 | C15 | N4 | 1.2° | 0.4° |
C16 | N3 | C14 | H19 | 29.8° | 37.0° |
C16 | N3 | C15 | H23 | 178.8° | 179.7° |
C17 | N4 | C15 | N3 | 1.7° | 0.4° |
C17 | N4 | C15 | H23 | 178.3° | 179.7° |
N3 | C14 | C13 | O5 | 114.3° | 118.8° |
N3 | C14 | C13 | H19 | 122.7° | 122.4° |
N3 | C14 | O5 | H19 | 122.6° | 122.4° |
C14 | N3 | C15 | N4 | 179.8° | 179.9° |
N3 | C14 | C13 | O7 | 151.9° | 98.5° |
N3 | C14 | C13 | C12 | 90.9° | 142.8° |
N3 | C14 | O5 | C11 | 117.5° | 159.3° |
N3 | C14 | C13 | H17 | 27.9° | 24.1° |
C14 | N3 | C15 | H23 | 0.2° | 0.0° |
C15 | N3 | C14 | C13 | 88.9° | 95.0° |
C15 | N3 | C14 | O5 | 26.0° | 20.3° |
N3 | C15 | N4 | H23 | 180.0° | 179.9° |
C15 | N3 | C14 | H19 | 149.1° | 142.7° |
C13 | C14 | O5 | H19 | 121.9° | 118.8° |
C14 | C13 | O7 | C12 | 111.1° | 114.8° |
C14 | C13 | O7 | H17 | 122.8° | 122.6° |
C14 | C13 | C12 | H17 | 118.4° | 118.6° |
C13 | C14 | O5 | C11 | 2.0° | 40.5° |
C14 | C13 | C12 | C11 | 37.6° | 0.0° |
C14 | C13 | C12 | O6 | 153.5° | 118.6° |
C14 | C13 | C12 | H15 | 78.8° | 118.7° |
C14 | C13 | O7 | H18 | 180.0° | 176.1° |
O5 | C14 | C13 | O7 | 93.8° | 142.7° |
O5 | C14 | C13 | C12 | 23.4° | 23.9° |
C14 | O5 | C11 | C12 | 26.8° | 40.5° |
C14 | O5 | C11 | C10 | 146.6° | 159.3° |
C14 | O5 | C11 | H14 | 92.5° | 78.4° |
O5 | C14 | C13 | H17 | 142.2° | 94.7° |
O7 | C13 | C12 | H17 | 126.9° | 122.5° |
O7 | C13 | C12 | C11 | 77.1° | 118.8° |
O7 | C13 | C12 | O6 | 38.8° | 0.2° |
O7 | C13 | C12 | H15 | 166.6° | 122.5° |
O7 | C13 | C14 | H19 | 29.1° | 23.9° |
C13 | C12 | C11 | O5 | 40.6° | 24.0° |
C13 | C12 | C11 | O6 | 121.8° | 118.6° |
C13 | C12 | C11 | H15 | 116.4° | 118.8° |
C13 | C12 | C11 | C10 | 158.3° | 142.8° |
C13 | C12 | O6 | H15 | 127.3° | 122.8° |
C13 | C12 | C11 | H14 | 79.4° | 94.9° |
C13 | C12 | O6 | H16 | 180.0° | 65.4° |
C12 | C13 | O7 | H18 | 68.9° | 61.4° |
C12 | C13 | C14 | H19 | 146.3° | 94.9° |
O5 | C11 | C12 | C10 | 117.7° | 118.8° |
O5 | C11 | C12 | H14 | 120.1° | 118.9° |
O5 | C11 | C10 | H14 | 121.8° | 122.3° |
O5 | C11 | C12 | O6 | 162.4° | 142.6° |
O5 | C11 | C10 | O2 | 64.2° | 69.6° |
O5 | C11 | C10 | H12 | 175.9° | 50.4° |
O5 | C11 | C10 | H13 | 55.6° | 170.4° |
O5 | C11 | C12 | H15 | 75.8° | 94.9° |
C11 | O5 | C14 | H19 | 119.9° | 78.3° |
C12 | C11 | C10 | H14 | 122.3° | 122.3° |
C11 | C12 | O6 | H15 | 121.2° | 122.6° |
C12 | C11 | C10 | O2 | 179.9° | 175.0° |
C12 | C11 | C10 | H12 | 60.0° | 64.9° |
C12 | C11 | C10 | H13 | 60.2° | 55.0° |
C11 | C12 | O6 | H16 | 68.5° | 179.9° |
C11 | C12 | C13 | H17 | 156.0° | 118.7° |
C10 | C11 | C12 | O6 | 79.9° | 98.6° |
C11 | C10 | O2 | H12 | 119.9° | 120.1° |
C11 | C10 | O2 | H13 | 119.9° | 120.0° |
C11 | C10 | O2 | S | 179.1° | 180.0° |
C11 | C10 | H12 | H13 | 120.3° | 120.0° |
C10 | C11 | C12 | H15 | 41.9° | 23.9° |
O1 | C9 | C8 | N2 | 179.8° | 180.0° |
O1 | C9 | C8 | C7 | 147.3° | 0.0° |
O1 | C9 | N2 | S | 11.9° | 0.0° |
O1 | C9 | C8 | H9 | 26.3° | 119.9° |
O1 | C9 | C8 | H10 | 91.7° | 120.0° |
O1 | C9 | N2 | H11 | 168.2° | 180.0° |
O6 | C12 | C11 | H14 | 42.3° | 23.7° |
O6 | C12 | C13 | H17 | 88.1° | 122.7° |
BR | C5 | C4 | C6 | 177.9° | 179.8° |
BR | C5 | C4 | C3 | 178.5° | 180.0° |
BR | C5 | C6 | C7 | 0.8° | 0.0° |
BR | C5 | C6 | C1 | 179.9° | 179.7° |
BR | C5 | C4 | H1 | 1.5° | 0.0° |
C10 | O2 | S | O4 | 177.9° | 171.5° |
C10 | O2 | S | N2 | 56.4° | 75.0° |
C10 | O2 | S | O3 | 61.4° | 38.6° |
O2 | C10 | H12 | H13 | 120.3° | 120.0° |
O2 | C10 | C11 | H14 | 57.5° | 52.7° |
O2 | S | N2 | C9 | 63.9° | 65.0° |
O2 | S | O4 | N2 | 119.1° | 114.1° |
O2 | S | O4 | O3 | 112.6° | 123.0° |
O2 | S | N2 | O3 | 115.5° | 113.5° |
O2 | S | N2 | H11 | 116.1° | 115.0° |
S | O2 | C10 | H12 | 61.1° | 59.9° |
S | O2 | C10 | H13 | 59.2° | 60.0° |
C9 | C8 | C7 | H9 | 121.0° | 119.9° |
C9 | C8 | C7 | H10 | 121.0° | 120.0° |
C8 | C9 | N2 | S | 167.9° | 180.0° |
C9 | C8 | C7 | C6 | 167.4° | 175.0° |
C9 | C8 | C7 | N1 | 68.5° | 65.0° |
C9 | C8 | C7 | H5 | 48.9° | 55.0° |
C9 | C8 | H9 | H10 | 116.9° | 120.1° |
C8 | C9 | N2 | H11 | 12.0° | 0.0° |
C9 | N2 | S | O4 | 48.7° | 48.5° |
N2 | C9 | C8 | C7 | 32.9° | 180.0° |
C9 | N2 | S | H11 | 180.0° | 180.0° |
C9 | N2 | S | O3 | 179.5° | 178.6° |
N2 | C9 | C8 | H9 | 153.9° | 60.1° |
N2 | C9 | C8 | H10 | 88.1° | 60.0° |
O4 | S | N2 | O3 | 131.8° | 133.0° |
O4 | S | N2 | H11 | 131.2° | 131.5° |
C8 | C7 | C6 | C5 | 82.0° | 80.0° |
C8 | C7 | C6 | N1 | 120.5° | 120.0° |
C8 | C7 | C6 | H5 | 118.3° | 119.9° |
C8 | C7 | C6 | C1 | 97.3° | 100.3° |
C8 | C7 | N1 | H5 | 117.2° | 120.0° |
C8 | C7 | N1 | H6 | 180.0° | 60.0° |
C8 | C7 | N1 | H7 | 60.0° | 64.0° |
C7 | C8 | H9 | H10 | 116.8° | 120.0° |
C5 | C4 | C3 | H1 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 178.8° | 179.8° |
C4 | C5 | C6 | C1 | 1.9° | 0.5° |
C5 | C4 | C3 | C2 | 0.3° | 0.0° |
C5 | C4 | C3 | H2 | 179.6° | 180.0° |
C3 | C4 | C5 | C6 | 0.6° | 0.2° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 1.5° | 0.0° |
C4 | C3 | C2 | H3 | 178.5° | 180.0° |
C5 | C6 | C7 | C1 | 179.3° | 179.8° |
C5 | C6 | C7 | N1 | 157.5° | 160.0° |
C5 | C6 | C1 | C2 | 3.0° | 0.5° |
C6 | C5 | C4 | H1 | 179.4° | 179.8° |
C5 | C6 | C1 | H4 | 177.0° | 180.0° |
C5 | C6 | C7 | H5 | 36.4° | 40.0° |
O3 | S | N2 | H11 | 0.6° | 1.5° |
C6 | C7 | N1 | H5 | 121.3° | 120.1° |
C7 | C6 | C1 | C2 | 177.7° | 179.7° |
C7 | C6 | C1 | H4 | 2.3° | 0.3° |
C6 | C7 | N1 | H6 | 58.5° | 60.0° |
C6 | C7 | N1 | H7 | 61.5° | 176.1° |
C6 | C7 | C8 | H9 | 46.4° | 65.1° |
C6 | C7 | C8 | H10 | 71.5° | 55.0° |
C1 | C6 | C7 | N1 | 23.2° | 19.7° |
C6 | C1 | C2 | C3 | 2.9° | 0.3° |
C6 | C1 | C2 | H4 | 180.0° | 179.4° |
C6 | C1 | C2 | H3 | 177.0° | 179.7° |
C1 | C6 | C7 | H5 | 144.4° | 139.8° |
C7 | N1 | H6 | H7 | 120.0° | 123.9° |
N1 | C7 | C8 | H9 | 170.5° | 54.9° |
N1 | C7 | C8 | H10 | 52.6° | 175.0° |
C3 | C2 | C1 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | H1 | 179.7° | 180.0° |
C3 | C2 | C1 | H4 | 177.1° | 179.7° |
C1 | C2 | C3 | H2 | 178.5° | 179.9° |
H1 | C4 | C3 | H2 | 0.4° | 0.0° |
H2 | C3 | C2 | H3 | 1.6° | 0.0° |
H3 | C2 | C1 | H4 | 3.0° | 0.3° |
H5 | C7 | N1 | H6 | 62.8° | 179.9° |
H5 | C7 | N1 | H7 | 177.2° | 56.0° |
H5 | C7 | C8 | H9 | 72.1° | 175.0° |
H5 | C7 | C8 | H10 | 169.9° | 65.0° |
H12 | C10 | C11 | H14 | 62.4° | 172.8° |
H13 | C10 | C11 | H14 | 177.4° | 67.3° |
H14 | C11 | C12 | H15 | 164.1° | 146.2° |
H15 | C12 | O6 | H16 | 52.7° | 57.4° |
H15 | C12 | C13 | H17 | 39.7° | 0.1° |
H17 | C13 | O7 | H18 | 57.2° | 61.2° |
H17 | C13 | C14 | H19 | 94.9° | 146.5° |