A1JHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C11 | doub | 1.21Å | 1.24Å | |
| C11 | N5 | sing | 1.35Å | 1.34Å | |
| C11 | C9 | sing | 1.51Å | 1.51Å | |
| N5 | C12 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | N7 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| N7 | C17 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | N6 | doub | 1.32Å | 1.37Å | Aromatic |
| N6 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C8 | N4 | sing | 1.48Å | 1.46Å | |
| C10 | N4 | sing | 1.48Å | 1.46Å | |
| N4 | C7 | sing | 1.39Å | 1.39Å | |
| C7 | C6 | sing | 1.40Å | 1.47Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.78Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.36Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C11 | N5 | 122.9° | 120.0° |
| O | C11 | C9 | 119.6° | 120.0° |
| N5 | C11 | C9 | 117.5° | 120.0° |
| C11 | N5 | C12 | 127.2° | 120.0° |
| C11 | N5 | H17 | 116.4° | 119.9° |
| C11 | C9 | C8 | 111.3° | 113.7° |
| C11 | C9 | C10 | 113.1° | 113.8° |
| C11 | C9 | H14 | 112.9° | 113.0° |
| N5 | C12 | C13 | 110.8° | 109.5° |
| C12 | N5 | H17 | 116.4° | 120.1° |
| N5 | C12 | H18 | 109.1° | 109.5° |
| N5 | C12 | H19 | 109.1° | 109.5° |
| C12 | C13 | N7 | 120.6° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C13 | C12 | H18 | 109.1° | 109.4° |
| C13 | C12 | H19 | 109.1° | 109.4° |
| N7 | C13 | C14 | 119.6° | 120.0° |
| C13 | N7 | C17 | 119.5° | 120.0° |
| C13 | C14 | N6 | 121.5° | 120.0° |
| C13 | C14 | H20 | 119.2° | 120.0° |
| N7 | C17 | C15 | 120.3° | 120.0° |
| N7 | C17 | H24 | 119.9° | 120.0° |
| C17 | C15 | C16 | 118.0° | 120.0° |
| C17 | C15 | N6 | 121.7° | 120.0° |
| C15 | C17 | H24 | 119.8° | 120.0° |
| C16 | C15 | N6 | 120.2° | 120.0° |
| C15 | C16 | H21 | 109.5° | 109.5° |
| C15 | C16 | H22 | 109.4° | 109.5° |
| C15 | C16 | H23 | 109.5° | 109.5° |
| C15 | N6 | C14 | 117.4° | 120.0° |
| N6 | C14 | H20 | 119.3° | 120.0° |
| C8 | C9 | C10 | 93.1° | 86.3° |
| C9 | C8 | N4 | 83.3° | 86.2° |
| C8 | C9 | H14 | 112.4° | 113.8° |
| C9 | C8 | H12 | 115.5° | 113.8° |
| C9 | C8 | H13 | 115.6° | 113.7° |
| C9 | C10 | N4 | 83.5° | 86.2° |
| C10 | C9 | H14 | 112.5° | 113.8° |
| C9 | C10 | H15 | 115.5° | 113.8° |
| C9 | C10 | H16 | 115.5° | 113.7° |
| C8 | N4 | C10 | 100.1° | 90.8° |
| C8 | N4 | C7 | 133.4° | 111.0° |
| N4 | C8 | H12 | 115.5° | 113.8° |
| N4 | C8 | H13 | 115.6° | 113.7° |
| C10 | N4 | C7 | 126.4° | 111.0° |
| N4 | C10 | H15 | 115.5° | 113.8° |
| N4 | C10 | H16 | 115.5° | 113.7° |
| N4 | C7 | C6 | 122.7° | 120.5° |
| N4 | C7 | N3 | 119.5° | 120.5° |
| C6 | C7 | N3 | 117.8° | 119.0° |
| C7 | C6 | CL | 120.4° | 120.8° |
| C7 | C6 | C5 | 120.6° | 118.4° |
| C7 | N3 | C4 | 119.1° | 120.7° |
| CL | C6 | C5 | 119.0° | 120.8° |
| C6 | C5 | N2 | 117.7° | 119.3° |
| C6 | C5 | H11 | 121.2° | 120.3° |
| C5 | N2 | C4 | 121.3° | 121.0° |
| N2 | C5 | H11 | 121.2° | 120.4° |
| N2 | C4 | N3 | 123.6° | 121.6° |
| N2 | C4 | N1 | 120.3° | 119.1° |
| N3 | C4 | N1 | 116.1° | 119.2° |
| C4 | N1 | C3 | 120.4° | 120.1° |
| C4 | N1 | H10 | 106.6° | 120.0° |
| N1 | C3 | C2 | 112.3° | 109.5° |
| C3 | N1 | H10 | 106.7° | 120.0° |
| N1 | C3 | H8 | 108.8° | 109.4° |
| N1 | C3 | H9 | 108.8° | 109.5° |
| C3 | C2 | N | 108.0° | 109.5° |
| C2 | C3 | H8 | 108.8° | 109.5° |
| C2 | C3 | H9 | 108.7° | 109.5° |
| C3 | C2 | H6 | 109.9° | 109.5° |
| C3 | C2 | H7 | 109.8° | 109.5° |
| C2 | N | C1 | 106.7° | 111.0° |
| C2 | N | C | 110.8° | 111.1° |
| N | C2 | H6 | 109.9° | 109.5° |
| N | C2 | H7 | 109.8° | 109.4° |
| C1 | N | C | 109.0° | 111.0° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H21 | C16 | H22 | 109.5° | 109.4° |
| H21 | C16 | H23 | 109.5° | 109.4° |
| H22 | C16 | H23 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 113.0° |
| H15 | C10 | H16 | 109.5° | 113.1° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H5 | 109.4° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C11 | N5 | C9 | 179.6° | 179.7° |
| O | C11 | N5 | C12 | 2.0° | 0.0° |
| O | C11 | C9 | C8 | 56.8° | 0.0° |
| O | C11 | C9 | C10 | 46.5° | 96.7° |
| O | C11 | N5 | H17 | 178.0° | 180.0° |
| O | C11 | C9 | H14 | 175.7° | 131.6° |
| C11 | N5 | C12 | H17 | 180.0° | 180.0° |
| C11 | N5 | C12 | C13 | 70.2° | 180.0° |
| N5 | C11 | C9 | C8 | 122.8° | 179.7° |
| N5 | C11 | C9 | C10 | 133.9° | 83.0° |
| C11 | N5 | C12 | H18 | 169.6° | 60.0° |
| C11 | N5 | C12 | H19 | 50.1° | 60.0° |
| N5 | C11 | C9 | H14 | 4.7° | 48.7° |
| C9 | C11 | N5 | C12 | 178.4° | 179.7° |
| C11 | C9 | C8 | C10 | 116.3° | 114.4° |
| C11 | C9 | C8 | H14 | 127.9° | 131.2° |
| C11 | C9 | C10 | H14 | 129.4° | 131.3° |
| C11 | C9 | C8 | N4 | 118.3° | 90.7° |
| C11 | C9 | C10 | N4 | 116.7° | 90.6° |
| C9 | C11 | N5 | H17 | 1.6° | 0.3° |
| C11 | C9 | C8 | H12 | 3.1° | 23.7° |
| C11 | C9 | C8 | H13 | 126.6° | 155.0° |
| C11 | C9 | C10 | H15 | 128.1° | 155.1° |
| C11 | C9 | C10 | H16 | 1.5° | 23.7° |
| N5 | C12 | C13 | H18 | 120.2° | 120.1° |
| N5 | C12 | C13 | H19 | 120.2° | 120.0° |
| N5 | C12 | C13 | N7 | 59.4° | 85.0° |
| N5 | C12 | C13 | C14 | 122.0° | 94.7° |
| N5 | C12 | H18 | H19 | 119.4° | 120.0° |
| C12 | C13 | N7 | C14 | 178.6° | 179.7° |
| C12 | C13 | N7 | C17 | 177.7° | 180.0° |
| C12 | C13 | C14 | N6 | 179.4° | 179.8° |
| C13 | C12 | N5 | H17 | 109.8° | 0.0° |
| C13 | C12 | H18 | H19 | 119.4° | 119.9° |
| C12 | C13 | C14 | H20 | 0.6° | 0.0° |
| C13 | N7 | C17 | C15 | 3.4° | 0.1° |
| N7 | C13 | C14 | N6 | 2.0° | 0.5° |
| N7 | C13 | C12 | H18 | 60.8° | 154.9° |
| N7 | C13 | C12 | H19 | 179.6° | 35.0° |
| C13 | N7 | C17 | H24 | 176.6° | 180.0° |
| N7 | C13 | C14 | H20 | 178.0° | 179.7° |
| C14 | C13 | N7 | C17 | 3.8° | 0.3° |
| C13 | C14 | N6 | C15 | 0.2° | 0.5° |
| C13 | C14 | N6 | H20 | 180.0° | 179.8° |
| C14 | C13 | C12 | H18 | 117.8° | 25.4° |
| C14 | C13 | C12 | H19 | 1.8° | 145.3° |
| N7 | C17 | C15 | H24 | 180.0° | 179.9° |
| N7 | C17 | C15 | C16 | 179.8° | 180.0° |
| N7 | C17 | C15 | N6 | 1.3° | 0.0° |
| C17 | C15 | C16 | N6 | 178.9° | 180.0° |
| C17 | C15 | N6 | C14 | 0.5° | 0.3° |
| C17 | C15 | C16 | H21 | 178.9° | 90.0° |
| C17 | C15 | C16 | H22 | 58.9° | 150.0° |
| C17 | C15 | C16 | H23 | 61.1° | 30.0° |
| C16 | C15 | N6 | C14 | 178.3° | 179.7° |
| C16 | C15 | C17 | H24 | 0.2° | 0.0° |
| C15 | C16 | H21 | H22 | 120.0° | 120.0° |
| C15 | C16 | H21 | H23 | 120.0° | 120.1° |
| C15 | C16 | H22 | H23 | 120.0° | 120.1° |
| N6 | C15 | C17 | H24 | 178.7° | 180.0° |
| N6 | C15 | C16 | H21 | 0.0° | 90.0° |
| N6 | C15 | C16 | H22 | 120.0° | 30.0° |
| N6 | C15 | C16 | H23 | 120.0° | 150.0° |
| C15 | N6 | C14 | H20 | 179.8° | 179.7° |
| C8 | C9 | C10 | H14 | 115.8° | 114.4° |
| C9 | C8 | N4 | H12 | 115.2° | 114.4° |
| C9 | C8 | N4 | H13 | 115.2° | 114.3° |
| C8 | C9 | C10 | N4 | 2.0° | 23.7° |
| C9 | C8 | N4 | C7 | 173.3° | 137.5° |
| C9 | C8 | H12 | H13 | 132.6° | 131.7° |
| C8 | C9 | C10 | H15 | 117.1° | 90.6° |
| C8 | C9 | C10 | H16 | 113.3° | 138.0° |
| C9 | C10 | N4 | H15 | 115.2° | 114.3° |
| C9 | C10 | N4 | H16 | 115.2° | 114.2° |
| C9 | C10 | N4 | C7 | 173.8° | 137.6° |
| C10 | C9 | C8 | H12 | 113.2° | 138.1° |
| C10 | C9 | C8 | H13 | 117.1° | 90.6° |
| C9 | C10 | H15 | H16 | 132.5° | 131.7° |
| C8 | N4 | C10 | C7 | 175.8° | 112.9° |
| C8 | N4 | C7 | C6 | 4.3° | 180.0° |
| C8 | N4 | C7 | N3 | 175.6° | 0.3° |
| N4 | C8 | C9 | H14 | 113.9° | 138.1° |
| N4 | C8 | H12 | H13 | 132.5° | 131.7° |
| C8 | N4 | C10 | H15 | 117.3° | 89.6° |
| C8 | N4 | C10 | H16 | 113.1° | 138.9° |
| C10 | N4 | C7 | C6 | 178.6° | 80.7° |
| C10 | N4 | C7 | N3 | 1.3° | 99.7° |
| N4 | C10 | C9 | H14 | 113.8° | 138.1° |
| C10 | N4 | C8 | H12 | 113.1° | 139.1° |
| C10 | N4 | C8 | H13 | 117.3° | 89.6° |
| N4 | C10 | H15 | H16 | 132.5° | 131.7° |
| N4 | C7 | C6 | N3 | 179.9° | 179.6° |
| N4 | C7 | C6 | CL | 0.1° | 0.1° |
| N4 | C7 | C6 | C5 | 179.8° | 180.0° |
| N4 | C7 | N3 | C4 | 179.2° | 179.8° |
| C7 | N4 | C8 | H12 | 71.5° | 108.1° |
| C7 | N4 | C8 | H13 | 58.1° | 23.3° |
| C7 | N4 | C10 | H15 | 58.5° | 23.3° |
| C7 | N4 | C10 | H16 | 71.1° | 108.1° |
| C7 | C6 | CL | C5 | 179.7° | 180.0° |
| C7 | C6 | C5 | N2 | 0.6° | 0.1° |
| C6 | C7 | N3 | C4 | 0.7° | 0.6° |
| C7 | C6 | C5 | H11 | 179.4° | 180.0° |
| N3 | C7 | C6 | CL | 179.8° | 179.7° |
| N3 | C7 | C6 | C5 | 0.1° | 0.3° |
| C7 | N3 | C4 | N2 | 0.7° | 0.6° |
| C7 | N3 | C4 | N1 | 178.6° | 179.7° |
| CL | C6 | C5 | N2 | 179.1° | 180.0° |
| CL | C6 | C5 | H11 | 0.9° | 0.0° |
| C6 | C5 | N2 | H11 | 180.0° | 179.9° |
| C6 | C5 | N2 | C4 | 0.7° | 0.1° |
| C5 | N2 | C4 | N3 | 0.1° | 0.3° |
| C5 | N2 | C4 | N1 | 177.8° | 180.0° |
| N2 | C4 | N3 | N1 | 178.0° | 179.7° |
| N2 | C4 | N1 | C3 | 172.0° | 0.0° |
| C4 | N2 | C5 | H11 | 179.3° | 180.0° |
| N2 | C4 | N1 | H10 | 66.5° | 180.0° |
| N3 | C4 | N1 | C3 | 10.0° | 179.7° |
| N3 | C4 | N1 | H10 | 111.6° | 0.2° |
| C4 | N1 | C3 | H10 | 121.5° | 180.0° |
| C4 | N1 | C3 | C2 | 109.2° | 180.0° |
| C4 | N1 | C3 | H8 | 130.4° | 60.0° |
| C4 | N1 | C3 | H9 | 11.2° | 60.0° |
| N1 | C3 | C2 | H8 | 120.4° | 120.0° |
| N1 | C3 | C2 | H9 | 120.4° | 120.0° |
| N1 | C3 | C2 | N | 114.4° | 180.0° |
| N1 | C3 | H8 | H9 | 118.8° | 120.0° |
| N1 | C3 | C2 | H6 | 5.4° | 60.0° |
| N1 | C3 | C2 | H7 | 125.8° | 60.0° |
| C3 | C2 | N | H6 | 119.8° | 120.1° |
| C3 | C2 | N | H7 | 119.7° | 120.0° |
| C3 | C2 | N | C1 | 36.0° | 170.0° |
| C3 | C2 | N | C | 154.5° | 66.0° |
| C2 | C3 | N1 | H10 | 12.3° | 0.0° |
| C2 | C3 | H8 | H9 | 118.7° | 120.0° |
| C3 | C2 | H6 | H7 | 120.7° | 120.0° |
| C2 | N | C1 | C | 119.7° | 124.0° |
| N | C2 | C3 | H8 | 125.2° | 60.0° |
| N | C2 | C3 | H9 | 6.0° | 60.0° |
| N | C2 | H6 | H7 | 120.7° | 120.0° |
| C2 | N | C1 | H3 | 180.0° | 60.1° |
| C2 | N | C1 | H4 | 60.0° | 179.9° |
| C2 | N | C1 | H5 | 60.0° | 59.9° |
| C2 | N | C | H | 180.0° | 60.0° |
| C2 | N | C | H1 | 60.0° | 180.0° |
| C2 | N | C | H2 | 60.0° | 60.0° |
| C1 | N | C2 | H6 | 155.7° | 49.9° |
| C1 | N | C2 | H7 | 83.8° | 70.0° |
| N | C1 | H3 | H4 | 120.0° | 120.0° |
| N | C1 | H3 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | N | C | H | 62.9° | 176.1° |
| C1 | N | C | H1 | 177.1° | 56.0° |
| C1 | N | C | H2 | 57.1° | 64.0° |
| C | N | C2 | H6 | 85.7° | 173.9° |
| C | N | C2 | H7 | 34.7° | 54.0° |
| C | N | C1 | H3 | 60.3° | 64.0° |
| C | N | C1 | H4 | 59.7° | 56.1° |
| C | N | C1 | H5 | 179.7° | 176.0° |
| N | C | H | H1 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 119.9° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| H17 | N5 | C12 | H18 | 10.4° | 120.0° |
| H17 | N5 | C12 | H19 | 130.0° | 120.0° |
| H21 | C16 | H22 | H23 | 120.0° | 119.9° |
| H14 | C9 | C8 | H12 | 131.0° | 107.5° |
| H14 | C9 | C8 | H13 | 1.3° | 23.8° |
| H14 | C9 | C10 | H15 | 1.3° | 23.8° |
| H14 | C9 | C10 | H16 | 130.9° | 107.6° |
| H10 | N1 | C3 | H8 | 108.1° | 120.1° |
| H10 | N1 | C3 | H9 | 132.7° | 120.0° |
| H8 | C3 | C2 | H6 | 115.1° | 180.0° |
| H8 | C3 | C2 | H7 | 5.4° | 60.0° |
| H9 | C3 | C2 | H6 | 125.8° | 60.0° |
| H9 | C3 | C2 | H7 | 113.7° | 180.0° |
| H3 | C1 | H4 | H5 | 119.9° | 120.0° |
| H | C | H1 | H2 | 119.9° | 120.0° |
