A1JHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.49Å | |
| C8 | O1 | doub | 1.22Å | 1.22Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C9 | sing | 1.40Å | 1.41Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.74Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.50Å | |
| C14 | O2 | doub | 1.22Å | 1.23Å | |
| C14 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C15 | sing | 1.46Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | O3 | sing | 1.43Å | 1.42Å | |
| C13 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N4 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 111.4° | 111.0° |
| C1 | N1 | C3 | 111.8° | 111.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| C2 | N1 | C3 | 110.1° | 111.0° |
| N1 | C2 | H5 | 109.5° | 109.5° |
| N1 | C2 | H6 | 109.5° | 109.5° |
| N1 | C2 | H4 | 109.5° | 109.5° |
| N1 | C3 | C4 | 112.9° | 109.4° |
| N1 | C3 | H7 | 108.6° | 109.4° |
| N1 | C3 | H8 | 108.6° | 109.5° |
| C3 | C4 | C5 | 130.4° | 125.5° |
| C3 | C4 | N4 | 122.1° | 125.6° |
| C4 | C3 | H7 | 108.6° | 109.5° |
| C4 | C3 | H8 | 108.6° | 109.5° |
| C4 | C5 | C6 | 107.9° | 107.8° |
| C5 | C4 | N4 | 107.4° | 108.9° |
| C4 | C5 | H9 | 126.1° | 126.1° |
| C5 | C6 | C7 | 108.2° | 107.1° |
| C6 | C5 | H9 | 126.1° | 126.0° |
| C5 | C6 | H10 | 125.9° | 126.4° |
| C6 | C7 | C8 | 130.4° | 126.3° |
| C6 | C7 | N4 | 106.4° | 107.5° |
| C7 | C6 | H10 | 125.9° | 126.4° |
| C7 | C8 | O1 | 122.2° | 120.0° |
| C7 | C8 | N2 | 115.5° | 120.0° |
| C8 | C7 | N4 | 123.1° | 126.2° |
| O1 | C8 | N2 | 122.0° | 120.0° |
| C8 | N2 | C9 | 128.1° | 120.0° |
| C8 | N2 | H11 | 115.9° | 120.0° |
| N2 | C9 | C10 | 118.4° | 120.0° |
| N2 | C9 | C19 | 121.6° | 120.0° |
| C9 | N2 | H11 | 115.9° | 120.0° |
| C9 | C10 | C11 | 118.9° | 120.3° |
| C10 | C9 | C19 | 120.0° | 120.0° |
| C9 | C10 | H12 | 120.6° | 119.9° |
| C10 | C11 | CL1 | 118.7° | 119.9° |
| C10 | C11 | C12 | 121.6° | 120.2° |
| C11 | C10 | H12 | 120.5° | 119.9° |
| CL1 | C11 | C12 | 119.7° | 119.9° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | H13 | 120.1° | 120.1° |
| C12 | C13 | C14 | 121.4° | 120.1° |
| C12 | C13 | C19 | 119.3° | 119.8° |
| C13 | C12 | H13 | 120.1° | 120.0° |
| C13 | C14 | O2 | 119.8° | 120.0° |
| C13 | C14 | N3 | 116.4° | 120.1° |
| C14 | C13 | C19 | 119.3° | 120.1° |
| O2 | C14 | N3 | 123.8° | 120.0° |
| C14 | N3 | C15 | 128.5° | 120.0° |
| C14 | N3 | H14 | 115.7° | 120.0° |
| N3 | C15 | C16 | 110.6° | 109.5° |
| N3 | C15 | C17 | 107.6° | 109.4° |
| N3 | C15 | C18 | 111.1° | 109.5° |
| C15 | N3 | H14 | 115.7° | 119.9° |
| C16 | C15 | C17 | 110.4° | 109.5° |
| C16 | C15 | C18 | 110.8° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.4° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C17 | C15 | C18 | 106.2° | 109.5° |
| C15 | C17 | H20 | 109.5° | 109.5° |
| C15 | C17 | H18 | 109.5° | 109.5° |
| C15 | C17 | H19 | 109.4° | 109.5° |
| C15 | C18 | O3 | 114.3° | 109.5° |
| C15 | C18 | H21 | 108.3° | 109.4° |
| C15 | C18 | H22 | 108.3° | 109.5° |
| O3 | C18 | H21 | 108.2° | 109.5° |
| O3 | C18 | H22 | 108.3° | 109.4° |
| C18 | O3 | H23 | 109.5° | 114.0° |
| C13 | C19 | C9 | 120.2° | 119.8° |
| C13 | C19 | H24 | 119.9° | 120.1° |
| C7 | N4 | C4 | 110.1° | 108.6° |
| C7 | N4 | H25 | 124.9° | 125.7° |
| C4 | N4 | H25 | 124.9° | 125.7° |
| C9 | C19 | H24 | 119.9° | 120.1° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.4° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H6 | C2 | H4 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H17 | 109.5° | 109.4° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H20 | C17 | H18 | 109.4° | 109.4° |
| H20 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 124.6° | 123.9° |
| C1 | N1 | C3 | C4 | 160.1° | 170.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H1 | 120.0° | 119.9° |
| N1 | C1 | H3 | H1 | 120.0° | 119.9° |
| C1 | N1 | C2 | H5 | 180.0° | 60.0° |
| C1 | N1 | C2 | H6 | 60.0° | 180.0° |
| C1 | N1 | C2 | H4 | 60.0° | 60.0° |
| C1 | N1 | C3 | H7 | 39.5° | 50.0° |
| C1 | N1 | C3 | H8 | 79.4° | 70.0° |
| C2 | N1 | C3 | C4 | 75.6° | 66.1° |
| C2 | N1 | C1 | H2 | 180.0° | 56.0° |
| C2 | N1 | C1 | H3 | 60.0° | 176.1° |
| C2 | N1 | C1 | H1 | 60.0° | 64.0° |
| N1 | C2 | H5 | H6 | 120.0° | 120.0° |
| N1 | C2 | H5 | H4 | 120.0° | 120.0° |
| N1 | C2 | H6 | H4 | 120.0° | 120.0° |
| C2 | N1 | C3 | H7 | 163.9° | 173.9° |
| C2 | N1 | C3 | H8 | 45.0° | 53.9° |
| N1 | C3 | C4 | H7 | 120.5° | 119.9° |
| N1 | C3 | C4 | H8 | 120.5° | 120.0° |
| N1 | C3 | C4 | C5 | 84.3° | 95.1° |
| N1 | C3 | C4 | N4 | 97.3° | 85.3° |
| C3 | N1 | C1 | H2 | 56.4° | 180.0° |
| C3 | N1 | C1 | H3 | 176.4° | 60.0° |
| C3 | N1 | C1 | H1 | 63.6° | 60.0° |
| C3 | N1 | C2 | H5 | 55.4° | 63.9° |
| C3 | N1 | C2 | H6 | 64.6° | 56.1° |
| C3 | N1 | C2 | H4 | 175.5° | 176.0° |
| N1 | C3 | H7 | H8 | 118.4° | 120.0° |
| C3 | C4 | C5 | N4 | 178.6° | 179.7° |
| C3 | C4 | C5 | C6 | 178.5° | 179.9° |
| C3 | C4 | N4 | C7 | 178.6° | 179.9° |
| C4 | C3 | H7 | H8 | 118.4° | 120.1° |
| C3 | C4 | C5 | H9 | 1.6° | 0.1° |
| C3 | C4 | N4 | H25 | 1.4° | 0.0° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | N4 | C7 | 0.1° | 0.4° |
| C5 | C4 | C3 | H7 | 36.2° | 145.0° |
| C5 | C4 | C3 | H8 | 155.2° | 24.9° |
| C4 | C5 | C6 | H10 | 179.9° | 179.9° |
| C5 | C4 | N4 | H25 | 179.9° | 179.7° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 176.4° | 180.0° |
| C5 | C6 | C7 | N4 | 0.1° | 0.2° |
| C6 | C5 | C4 | N4 | 0.2° | 0.2° |
| C6 | C7 | C8 | N4 | 175.8° | 179.7° |
| C6 | C7 | C8 | O1 | 157.8° | 0.0° |
| C6 | C7 | C8 | N2 | 16.0° | 179.9° |
| C6 | C7 | N4 | C4 | 0.0° | 0.4° |
| C7 | C6 | C5 | H9 | 179.8° | 180.0° |
| C6 | C7 | N4 | H25 | 180.0° | 179.7° |
| C7 | C8 | O1 | N2 | 173.4° | 180.0° |
| C7 | C8 | N2 | C9 | 172.1° | 175.4° |
| C8 | C7 | N4 | C4 | 176.6° | 179.8° |
| C8 | C7 | C6 | H10 | 3.6° | 0.1° |
| C7 | C8 | N2 | H11 | 7.9° | 4.5° |
| C8 | C7 | N4 | H25 | 3.4° | 0.1° |
| O1 | C8 | N2 | C9 | 1.7° | 4.6° |
| O1 | C8 | C7 | N4 | 18.0° | 179.8° |
| O1 | C8 | N2 | H11 | 178.3° | 175.4° |
| C8 | N2 | C9 | H11 | 180.0° | 179.9° |
| C8 | N2 | C9 | C10 | 65.8° | 35.2° |
| N2 | C8 | C7 | N4 | 168.2° | 0.2° |
| C8 | N2 | C9 | C19 | 115.4° | 144.8° |
| N2 | C9 | C10 | C19 | 178.8° | 180.0° |
| N2 | C9 | C10 | C11 | 178.4° | 179.7° |
| N2 | C9 | C19 | C13 | 178.3° | 180.0° |
| N2 | C9 | C19 | H24 | 1.8° | 0.0° |
| N2 | C9 | C10 | H12 | 1.6° | 0.1° |
| C9 | C10 | C11 | H12 | 180.0° | 179.8° |
| C9 | C10 | C11 | CL1 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.5° |
| C10 | C9 | C19 | C13 | 0.5° | 0.0° |
| C10 | C9 | C19 | H24 | 179.4° | 180.0° |
| C10 | C9 | N2 | H11 | 114.2° | 144.9° |
| C10 | C11 | CL1 | C12 | 179.1° | 179.5° |
| C10 | C11 | C12 | C13 | 0.3° | 0.6° |
| C11 | C10 | C9 | C19 | 0.4° | 0.3° |
| C10 | C11 | C12 | H13 | 179.8° | 179.8° |
| CL1 | C11 | C12 | C13 | 179.3° | 180.0° |
| CL1 | C11 | C12 | H13 | 0.7° | 0.3° |
| CL1 | C11 | C10 | H12 | 0.6° | 0.2° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 179.3° | 179.7° |
| C11 | C12 | C13 | C19 | 0.4° | 0.3° |
| C12 | C11 | C10 | H12 | 179.7° | 179.6° |
| C12 | C13 | C14 | C19 | 179.0° | 180.0° |
| C12 | C13 | C14 | O2 | 171.5° | 180.0° |
| C12 | C13 | C14 | N3 | 9.3° | 0.0° |
| C12 | C13 | C19 | C9 | 0.5° | 0.0° |
| C12 | C13 | C19 | H24 | 179.5° | 180.0° |
| C13 | C14 | O2 | N3 | 179.1° | 180.0° |
| C13 | C14 | N3 | C15 | 177.6° | 180.0° |
| C14 | C13 | C19 | C9 | 179.5° | 180.0° |
| C14 | C13 | C12 | H13 | 0.7° | 0.0° |
| C14 | C13 | C19 | H24 | 0.5° | 0.0° |
| C13 | C14 | N3 | H14 | 2.4° | 0.0° |
| O2 | C14 | N3 | C15 | 3.2° | 0.1° |
| O2 | C14 | C13 | C19 | 9.6° | 0.0° |
| O2 | C14 | N3 | H14 | 176.7° | 180.0° |
| C14 | N3 | C15 | H14 | 180.0° | 179.9° |
| C14 | N3 | C15 | C16 | 36.9° | 59.9° |
| C14 | N3 | C15 | C17 | 157.5° | 60.0° |
| C14 | N3 | C15 | C18 | 86.6° | 180.0° |
| N3 | C14 | C13 | C19 | 169.6° | 180.0° |
| N3 | C15 | C16 | C17 | 119.0° | 120.0° |
| N3 | C15 | C16 | C18 | 123.6° | 120.1° |
| N3 | C15 | C17 | C18 | 119.0° | 120.0° |
| N3 | C15 | C18 | O3 | 60.9° | 179.9° |
| N3 | C15 | C16 | H15 | 180.0° | 60.0° |
| N3 | C15 | C16 | H16 | 60.0° | 180.0° |
| N3 | C15 | C16 | H17 | 60.0° | 60.0° |
| N3 | C15 | C18 | H21 | 178.4° | 60.1° |
| N3 | C15 | C18 | H22 | 59.8° | 60.0° |
| N3 | C15 | C17 | H20 | 180.0° | 60.0° |
| N3 | C15 | C17 | H18 | 60.0° | 180.0° |
| N3 | C15 | C17 | H19 | 60.0° | 60.0° |
| C16 | C15 | C17 | C18 | 120.2° | 120.0° |
| C16 | C15 | C18 | O3 | 62.4° | 60.0° |
| C15 | C16 | H15 | H16 | 120.0° | 120.0° |
| C15 | C16 | H15 | H17 | 120.0° | 120.0° |
| C15 | C16 | H16 | H17 | 120.0° | 120.1° |
| C16 | C15 | C18 | H21 | 58.3° | 60.0° |
| C16 | C15 | C18 | H22 | 176.9° | 180.0° |
| C16 | C15 | N3 | H14 | 143.1° | 120.0° |
| C16 | C15 | C17 | H20 | 59.2° | 60.0° |
| C16 | C15 | C17 | H18 | 60.7° | 60.0° |
| C16 | C15 | C17 | H19 | 179.2° | 180.0° |
| C17 | C15 | C18 | O3 | 177.7° | 60.0° |
| C17 | C15 | C16 | H15 | 61.1° | 180.0° |
| C17 | C15 | C16 | H16 | 179.0° | 60.0° |
| C17 | C15 | C16 | H17 | 59.0° | 60.0° |
| C17 | C15 | C18 | H21 | 61.6° | 180.0° |
| C17 | C15 | C18 | H22 | 57.0° | 60.0° |
| C17 | C15 | N3 | H14 | 22.5° | 120.0° |
| C15 | C17 | H20 | H18 | 120.0° | 120.0° |
| C15 | C17 | H20 | H19 | 120.0° | 120.0° |
| C15 | C17 | H18 | H19 | 120.0° | 120.0° |
| C15 | C18 | O3 | H21 | 120.7° | 120.0° |
| C15 | C18 | O3 | H22 | 120.7° | 120.0° |
| C18 | C15 | C16 | H15 | 56.4° | 60.0° |
| C18 | C15 | C16 | H16 | 63.6° | 60.0° |
| C18 | C15 | C16 | H17 | 176.4° | 180.0° |
| C15 | C18 | H21 | H22 | 117.8° | 120.0° |
| C18 | C15 | N3 | H14 | 93.4° | 0.0° |
| C18 | C15 | C17 | H20 | 61.0° | 180.0° |
| C18 | C15 | C17 | H18 | 179.1° | 60.0° |
| C18 | C15 | C17 | H19 | 59.0° | 60.0° |
| C15 | C18 | O3 | H23 | 180.0° | 179.9° |
| O3 | C18 | H21 | H22 | 117.8° | 120.0° |
| C13 | C19 | C9 | H24 | 180.0° | 180.0° |
| C19 | C13 | C12 | H13 | 179.7° | 180.0° |
| C7 | N4 | C4 | H25 | 180.0° | 179.9° |
| N4 | C7 | C6 | H10 | 179.9° | 179.8° |
| N4 | C4 | C3 | H7 | 142.2° | 34.6° |
| N4 | C4 | C3 | H8 | 23.3° | 154.7° |
| N4 | C4 | C5 | H9 | 179.8° | 179.8° |
| C19 | C9 | N2 | H11 | 64.6° | 35.1° |
| C19 | C9 | C10 | H12 | 179.6° | 179.9° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H5 | C2 | H6 | H4 | 120.0° | 120.0° |
| H9 | C5 | C6 | H10 | 0.2° | 0.1° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
| H21 | C18 | O3 | H23 | 59.3° | 60.0° |
| H22 | C18 | O3 | H23 | 59.3° | 60.1° |
| H20 | C17 | H18 | H19 | 120.0° | 120.0° |
