A1I86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C14 | sing | 1.40Å | 1.43Å | |
| C9 | N2 | sing | 1.47Å | 1.46Å | |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| O | C8 | doub | 1.22Å | 1.23Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.36Å | |
| C2 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C5 | sing | 1.53Å | 1.48Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | N | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 105.3° | 107.9° |
| C12 | C13 | N3 | 106.9° | 107.7° |
| C12 | C13 | H5 | 126.6° | 126.1° |
| C13 | C12 | H6 | 127.4° | 126.1° |
| C12 | C11 | C10 | 130.7° | 125.9° |
| C12 | C11 | N4 | 111.0° | 108.2° |
| C11 | C12 | H6 | 127.3° | 126.0° |
| C13 | N3 | N4 | 111.9° | 107.9° |
| C13 | N3 | C14 | 128.3° | 126.1° |
| N3 | C13 | H5 | 126.6° | 126.1° |
| C10 | C11 | N4 | 118.3° | 125.9° |
| C11 | C10 | C9 | 116.4° | 109.5° |
| C11 | C10 | H7 | 107.7° | 109.4° |
| C11 | C10 | H8 | 107.7° | 109.5° |
| C11 | N4 | N3 | 104.9° | 108.2° |
| C10 | C9 | N2 | 112.6° | 109.5° |
| C9 | C10 | H7 | 107.7° | 109.5° |
| C9 | C10 | H8 | 107.7° | 109.5° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C10 | C9 | H10 | 108.7° | 109.5° |
| N4 | N3 | C14 | 119.6° | 126.1° |
| N3 | C14 | C19 | 120.0° | 120.1° |
| N3 | C14 | C15 | 119.6° | 120.0° |
| C9 | N2 | C8 | 120.8° | 120.0° |
| N2 | C9 | H9 | 108.7° | 109.5° |
| N2 | C9 | H10 | 108.7° | 109.4° |
| C9 | N2 | H11 | 119.6° | 120.0° |
| C19 | C14 | C15 | 120.3° | 119.9° |
| C14 | C19 | C18 | 119.5° | 119.9° |
| C14 | C19 | H20 | 120.3° | 120.0° |
| C14 | C15 | C16 | 119.5° | 119.9° |
| C14 | C15 | H4 | 120.3° | 120.1° |
| C19 | C18 | C17 | 120.3° | 120.1° |
| C19 | C18 | H1 | 119.8° | 119.9° |
| C18 | C19 | H20 | 120.2° | 120.1° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C15 | C16 | H3 | 119.8° | 120.0° |
| C16 | C15 | H4 | 120.2° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.1° |
| C17 | C18 | H1 | 119.9° | 120.0° |
| C18 | C17 | H2 | 120.0° | 119.9° |
| O | C8 | N2 | 121.6° | 120.0° |
| O | C8 | C7 | 119.9° | 120.0° |
| N2 | C8 | C7 | 118.5° | 120.0° |
| C8 | N2 | H11 | 119.6° | 120.0° |
| C16 | C17 | H2 | 120.0° | 120.0° |
| C17 | C16 | H3 | 119.8° | 119.9° |
| C8 | C7 | C6 | 122.2° | 120.9° |
| C8 | C7 | C | 120.4° | 120.9° |
| C6 | C7 | C | 117.1° | 118.2° |
| C7 | C6 | C2 | 118.9° | 118.9° |
| C7 | C6 | H16 | 120.6° | 120.6° |
| C7 | C | CL | 120.6° | 120.4° |
| C7 | C | C1 | 120.4° | 119.1° |
| C6 | C2 | N1 | 120.5° | 119.6° |
| C6 | C2 | N | 123.0° | 120.8° |
| C2 | C6 | H16 | 120.5° | 120.5° |
| C3 | C4 | C5 | 60.0° | 60.0° |
| C4 | C3 | C5 | 60.2° | 60.0° |
| C4 | C3 | N1 | 118.1° | 117.5° |
| C3 | C4 | H17 | 120.0° | 117.5° |
| C3 | C4 | H18 | 120.0° | 117.5° |
| C4 | C3 | H19 | 116.0° | 117.5° |
| C4 | C5 | C3 | 59.8° | 60.0° |
| C4 | C5 | H14 | 120.0° | 117.5° |
| C4 | C5 | H15 | 120.1° | 117.5° |
| C5 | C4 | H17 | 120.0° | 117.5° |
| C5 | C4 | H18 | 120.0° | 117.5° |
| CL | C | C1 | 119.0° | 120.4° |
| C | C1 | N | 122.8° | 121.0° |
| C | C1 | H13 | 118.6° | 119.5° |
| N1 | C2 | N | 116.5° | 119.6° |
| C2 | N1 | C3 | 120.7° | 120.0° |
| C2 | N1 | H12 | 106.6° | 120.0° |
| C2 | N | C1 | 117.8° | 122.0° |
| C5 | C3 | N1 | 118.6° | 117.5° |
| C3 | C5 | H14 | 120.1° | 117.5° |
| C3 | C5 | H15 | 120.1° | 117.5° |
| C5 | C3 | H19 | 115.9° | 117.5° |
| C3 | N1 | H12 | 106.6° | 120.0° |
| N1 | C3 | H19 | 116.3° | 115.6° |
| N | C1 | H13 | 118.6° | 119.6° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.4° | 115.5° |
| H17 | C4 | H18 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C13 | N3 | H5 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 178.7° | 180.0° |
| C13 | C12 | C11 | N4 | 0.1° | 0.0° |
| C12 | C13 | N3 | N4 | 1.1° | 0.0° |
| C12 | C13 | N3 | C14 | 173.8° | 179.8° |
| C11 | C12 | C13 | N3 | 0.7° | 0.0° |
| C12 | C11 | C10 | N4 | 178.7° | 180.0° |
| C12 | C11 | C10 | C9 | 84.1° | 125.0° |
| C12 | C11 | N4 | N3 | 0.5° | 0.0° |
| C11 | C12 | C13 | H5 | 179.3° | 179.8° |
| C12 | C11 | C10 | H7 | 154.9° | 115.0° |
| C12 | C11 | C10 | H8 | 36.9° | 5.0° |
| C13 | N3 | N4 | C11 | 1.0° | 0.0° |
| C13 | N3 | N4 | C14 | 175.4° | 179.8° |
| C13 | N3 | C14 | C19 | 27.3° | 180.0° |
| C13 | N3 | C14 | C15 | 156.2° | 0.6° |
| N3 | C13 | C12 | H6 | 179.3° | 180.0° |
| C11 | C10 | C9 | H7 | 121.0° | 120.0° |
| C11 | C10 | C9 | H8 | 121.0° | 120.0° |
| C10 | C11 | N4 | N3 | 179.5° | 180.0° |
| C11 | C10 | C9 | N2 | 49.0° | 180.0° |
| C10 | C11 | C12 | H6 | 1.3° | 0.0° |
| C11 | C10 | H7 | H8 | 116.8° | 120.0° |
| C11 | C10 | C9 | H9 | 169.5° | 60.0° |
| C11 | C10 | C9 | H10 | 71.4° | 60.0° |
| N4 | C11 | C10 | C9 | 97.2° | 55.0° |
| C11 | N4 | N3 | C14 | 174.4° | 179.8° |
| N4 | C11 | C12 | H6 | 179.8° | 180.0° |
| N4 | C11 | C10 | H7 | 23.8° | 65.0° |
| N4 | C11 | C10 | H8 | 141.8° | 175.0° |
| C10 | C9 | N2 | H9 | 120.5° | 120.0° |
| C10 | C9 | N2 | H10 | 120.5° | 120.0° |
| C10 | C9 | N2 | C8 | 149.8° | 180.0° |
| C9 | C10 | H7 | H8 | 116.9° | 120.1° |
| C10 | C9 | H9 | H10 | 118.6° | 120.1° |
| C10 | C9 | N2 | H11 | 30.1° | 0.1° |
| N4 | N3 | C14 | C19 | 147.3° | 0.3° |
| N4 | N3 | C14 | C15 | 29.2° | 179.1° |
| N4 | N3 | C13 | H5 | 178.9° | 179.8° |
| N3 | C14 | C19 | C15 | 176.5° | 179.4° |
| N3 | C14 | C19 | C18 | 175.8° | 180.0° |
| N3 | C14 | C15 | C16 | 175.7° | 179.7° |
| N3 | C14 | C15 | H4 | 4.3° | 0.4° |
| C14 | N3 | C13 | H5 | 6.2° | 0.0° |
| N3 | C14 | C19 | H20 | 4.2° | 0.6° |
| C9 | N2 | C8 | O | 0.1° | 0.0° |
| C9 | N2 | C8 | H11 | 180.0° | 179.9° |
| C9 | N2 | C8 | C7 | 179.2° | 179.9° |
| N2 | C9 | C10 | H7 | 72.0° | 60.0° |
| N2 | C9 | C10 | H8 | 170.0° | 60.0° |
| N2 | C9 | H9 | H10 | 118.6° | 120.0° |
| C14 | C19 | C18 | H20 | 180.0° | 179.5° |
| C19 | C14 | C15 | C16 | 0.8° | 0.3° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | H1 | 179.9° | 179.7° |
| C19 | C14 | C15 | H4 | 179.2° | 179.7° |
| C15 | C14 | C19 | C18 | 0.7° | 0.6° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H3 | 179.7° | 180.0° |
| C15 | C14 | C19 | H20 | 179.3° | 179.9° |
| C19 | C18 | C17 | H1 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.3° | 0.3° |
| C19 | C18 | C17 | H2 | 179.6° | 179.8° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H3 | 180.0° | 180.0° |
| C15 | C16 | C17 | H2 | 179.7° | 179.9° |
| C18 | C17 | C16 | H2 | 180.0° | 180.0° |
| C18 | C17 | C16 | H3 | 179.7° | 180.0° |
| C17 | C18 | C19 | H20 | 179.9° | 180.0° |
| O | C8 | N2 | C7 | 179.1° | 180.0° |
| O | C8 | C7 | C6 | 134.8° | 180.0° |
| O | C8 | C7 | C | 39.3° | 0.2° |
| O | C8 | N2 | H11 | 180.0° | 179.9° |
| N2 | C8 | C7 | C6 | 46.1° | 0.0° |
| N2 | C8 | C7 | C | 139.9° | 179.8° |
| C8 | N2 | C9 | H9 | 89.7° | 60.0° |
| C8 | N2 | C9 | H10 | 29.4° | 60.0° |
| C16 | C17 | C18 | H1 | 179.7° | 180.0° |
| C17 | C16 | C15 | H4 | 179.7° | 179.9° |
| C8 | C7 | C6 | C | 174.2° | 179.8° |
| C8 | C7 | C6 | C2 | 172.3° | 180.0° |
| C8 | C7 | C | CL | 10.2° | 0.1° |
| C8 | C7 | C | C1 | 171.8° | 179.7° |
| C7 | C8 | N2 | H11 | 0.8° | 0.0° |
| C8 | C7 | C6 | H16 | 7.7° | 0.0° |
| C7 | C6 | C2 | H16 | 180.0° | 180.0° |
| C6 | C7 | C | CL | 175.5° | 179.7° |
| C6 | C7 | C | C1 | 2.5° | 0.5° |
| C7 | C6 | C2 | N1 | 179.1° | 180.0° |
| C7 | C6 | C2 | N | 0.1° | 0.0° |
| C | C7 | C6 | C2 | 1.9° | 0.2° |
| C7 | C | CL | C1 | 178.0° | 179.8° |
| C7 | C | C1 | N | 1.2° | 0.5° |
| C7 | C | C1 | H13 | 178.8° | 179.7° |
| C | C7 | C6 | H16 | 178.1° | 179.8° |
| C6 | C2 | N1 | N | 179.1° | 180.0° |
| C6 | C2 | N1 | C3 | 47.0° | 4.9° |
| C6 | C2 | N | C1 | 1.3° | 0.0° |
| C6 | C2 | N1 | H12 | 168.6° | 175.1° |
| C3 | C4 | C5 | H17 | 109.5° | 107.5° |
| C3 | C4 | C5 | H18 | 109.5° | 107.5° |
| C4 | C3 | N1 | C2 | 97.2° | 160.3° |
| C4 | C3 | C5 | N1 | 107.8° | 107.5° |
| C4 | C3 | C5 | H19 | 106.5° | 107.5° |
| C4 | C3 | N1 | H19 | 144.9° | 145.7° |
| C4 | C3 | N1 | H12 | 141.2° | 19.8° |
| C3 | C4 | C5 | H14 | 109.4° | 107.5° |
| C3 | C4 | C5 | H15 | 109.4° | 107.5° |
| C3 | C4 | H17 | H18 | 144.7° | 145.7° |
| C4 | C5 | H14 | H15 | 144.8° | 145.7° |
| C5 | C4 | H17 | H18 | 144.8° | 145.7° |
| CL | C | C1 | N | 176.8° | 179.7° |
| CL | C | C1 | H13 | 3.2° | 0.1° |
| C | C1 | N | C2 | 0.7° | 0.3° |
| C | C1 | N | H13 | 180.0° | 179.8° |
| C2 | N1 | C3 | C5 | 166.8° | 131.1° |
| C2 | N1 | C3 | H12 | 121.6° | 180.0° |
| N1 | C2 | N | C1 | 177.8° | 180.0° |
| N1 | C2 | C6 | H16 | 0.9° | 0.1° |
| C2 | N1 | C3 | H19 | 47.7° | 14.6° |
| N | C2 | N1 | C3 | 132.2° | 175.1° |
| N | C2 | N1 | H12 | 10.6° | 4.9° |
| C2 | N | C1 | H13 | 179.3° | 180.0° |
| N | C2 | C6 | H16 | 180.0° | 179.9° |
| C5 | C3 | N1 | H19 | 145.6° | 145.7° |
| C5 | C3 | N1 | H12 | 71.6° | 48.9° |
| C3 | C5 | H14 | H15 | 144.9° | 145.6° |
| N1 | C3 | C5 | H14 | 1.6° | 0.1° |
| N1 | C3 | C5 | H15 | 142.8° | 145.0° |
| N1 | C3 | C4 | H17 | 0.8° | 145.0° |
| N1 | C3 | C4 | H18 | 141.8° | 0.0° |
| H1 | C18 | C17 | H2 | 0.4° | 0.1° |
| H1 | C18 | C19 | H20 | 0.1° | 0.3° |
| H2 | C17 | C16 | H3 | 0.3° | 0.1° |
| H3 | C16 | C15 | H4 | 0.3° | 0.1° |
| H5 | C13 | C12 | H6 | 0.7° | 0.2° |
| H7 | C10 | C9 | H9 | 48.5° | 180.0° |
| H7 | C10 | C9 | H10 | 167.6° | 59.9° |
| H8 | C10 | C9 | H9 | 69.5° | 60.0° |
| H8 | C10 | C9 | H10 | 49.5° | 180.0° |
| H9 | C9 | N2 | H11 | 90.3° | 119.9° |
| H10 | C9 | N2 | H11 | 150.6° | 120.1° |
| H12 | N1 | C3 | H19 | 74.0° | 165.4° |
| H14 | C5 | C4 | H17 | 0.0° | 145.0° |
| H14 | C5 | C4 | H18 | 141.1° | 0.0° |
| H14 | C5 | C3 | H19 | 144.1° | 145.0° |
| H15 | C5 | C4 | H17 | 141.1° | 0.0° |
| H15 | C5 | C4 | H18 | 0.0° | 145.0° |
| H15 | C5 | C3 | H19 | 3.0° | 0.0° |
| H17 | C4 | C3 | H19 | 144.2° | 0.0° |
| H18 | C4 | C3 | H19 | 3.2° | 145.0° |
