A1D6P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C17 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.45Å | |
| C2 | C7 | sing | 1.51Å | 1.53Å | |
| N1 | N6 | sing | 1.40Å | 1.35Å | |
| N1 | C18 | sing | 1.35Å | 1.35Å | |
| N6 | N5 | doub | 1.24Å | 1.32Å | |
| C18 | O2 | doub | 1.22Å | 1.18Å | |
| C18 | N4 | sing | 1.35Å | 1.35Å | |
| C7 | O1 | sing | 1.43Å | 1.40Å | |
| N5 | N4 | sing | 1.40Å | 1.34Å | |
| N4 | C19 | sing | 1.46Å | 1.45Å | |
| O1 | C8 | sing | 1.36Å | 1.40Å | |
| C8 | N2 | doub | 1.31Å | 1.30Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.41Å | Aromatic |
| N3 | C9 | sing | 1.36Å | 1.31Å | Aromatic |
| N3 | C11 | sing | 1.40Å | 1.45Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.79Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.2° |
| C5 | C4 | H1 | 119.8° | 119.9° |
| C4 | C5 | H2 | 120.3° | 120.0° |
| C5 | C6 | C1 | 121.0° | 119.9° |
| C6 | C5 | H2 | 120.3° | 120.0° |
| C5 | C6 | H3 | 119.5° | 120.0° |
| C4 | C3 | C17 | 118.4° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C3 | C4 | H1 | 119.9° | 119.9° |
| C6 | C1 | C2 | 119.7° | 119.9° |
| C6 | C1 | N1 | 117.1° | 120.1° |
| C1 | C6 | H3 | 119.5° | 120.0° |
| C17 | C3 | C2 | 120.9° | 120.0° |
| C3 | C17 | H9 | 109.5° | 109.5° |
| C3 | C17 | H10 | 109.5° | 109.5° |
| C3 | C17 | H11 | 109.5° | 109.5° |
| C3 | C2 | C1 | 118.9° | 119.9° |
| C3 | C2 | C7 | 118.9° | 120.0° |
| C2 | C1 | N1 | 123.2° | 120.1° |
| C1 | C2 | C7 | 122.2° | 120.1° |
| C1 | N1 | N6 | 125.7° | 126.3° |
| C1 | N1 | C18 | 127.8° | 126.3° |
| C2 | C7 | O1 | 108.6° | 109.5° |
| C2 | C7 | H4 | 109.7° | 109.5° |
| C2 | C7 | H5 | 109.7° | 109.4° |
| N6 | N1 | C18 | 106.4° | 107.5° |
| N1 | N6 | N5 | 109.4° | 109.3° |
| N1 | C18 | O2 | 126.1° | 126.8° |
| N1 | C18 | N4 | 108.3° | 106.4° |
| N6 | N5 | N4 | 108.6° | 109.3° |
| O2 | C18 | N4 | 125.6° | 126.8° |
| C18 | N4 | N5 | 107.2° | 107.5° |
| C18 | N4 | C19 | 127.1° | 126.2° |
| C7 | O1 | C8 | 115.1° | 117.0° |
| O1 | C7 | H4 | 109.7° | 109.5° |
| O1 | C7 | H5 | 109.7° | 109.5° |
| N5 | N4 | C19 | 125.6° | 126.3° |
| N4 | C19 | H14 | 109.5° | 109.5° |
| N4 | C19 | H15 | 109.5° | 109.5° |
| N4 | C19 | H16 | 109.5° | 109.5° |
| O1 | C8 | N2 | 125.9° | 125.9° |
| O1 | C8 | C10 | 127.8° | 125.9° |
| N2 | C8 | C10 | 106.3° | 108.2° |
| C8 | N2 | N3 | 110.9° | 108.2° |
| C8 | C10 | C9 | 105.7° | 108.0° |
| C8 | C10 | H6 | 127.1° | 126.0° |
| N2 | N3 | C9 | 110.7° | 107.9° |
| N2 | N3 | C11 | 122.8° | 126.0° |
| C10 | C9 | N3 | 106.4° | 107.7° |
| C9 | C10 | H6 | 127.2° | 126.0° |
| C10 | C9 | H17 | 126.8° | 126.2° |
| C9 | N3 | C11 | 126.4° | 126.1° |
| N3 | C9 | H17 | 126.8° | 126.1° |
| N3 | C11 | C12 | 118.2° | 120.0° |
| N3 | C11 | C16 | 120.8° | 120.1° |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C12 | C11 | C16 | 120.9° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.1° |
| C12 | C13 | H7 | 120.3° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.1° |
| C11 | C16 | C15 | 119.2° | 119.9° |
| C11 | C16 | H13 | 120.4° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C13 | C14 | CL1 | 119.4° | 119.9° |
| C14 | C13 | H7 | 120.2° | 120.0° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C16 | C15 | H8 | 120.1° | 119.9° |
| C15 | C16 | H13 | 120.4° | 120.1° |
| C15 | C14 | CL1 | 120.1° | 119.9° |
| C14 | C15 | H8 | 120.1° | 120.0° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.4° | 109.4° |
| H9 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.4° |
| H14 | C19 | H15 | 109.4° | 109.4° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C5 | C4 | C3 | C17 | 179.8° | 179.7° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H3 | 179.5° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.8° | 0.1° |
| C5 | C6 | C1 | N1 | 179.5° | 180.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C4 | C3 | C17 | C2 | 179.9° | 179.7° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | C7 | 179.6° | 180.0° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | C3 | C17 | H9 | 90.0° | 90.0° |
| C4 | C3 | C17 | H10 | 150.1° | 150.0° |
| C4 | C3 | C17 | H11 | 30.0° | 30.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C6 | C1 | C2 | N1 | 178.5° | 179.9° |
| C6 | C1 | C2 | C7 | 179.8° | 180.0° |
| C6 | C1 | N1 | N6 | 113.8° | 125.0° |
| C6 | C1 | N1 | C18 | 63.3° | 54.7° |
| C1 | C6 | C5 | H2 | 179.5° | 180.0° |
| C17 | C3 | C2 | C1 | 179.9° | 179.7° |
| C17 | C3 | C2 | C7 | 0.3° | 0.3° |
| C17 | C3 | C4 | H1 | 0.2° | 0.1° |
| C3 | C17 | H9 | H10 | 120.0° | 120.0° |
| C3 | C17 | H9 | H11 | 120.0° | 120.1° |
| C3 | C17 | H10 | H11 | 120.0° | 120.0° |
| C3 | C2 | C1 | C7 | 179.6° | 180.0° |
| C3 | C2 | C1 | N1 | 179.1° | 179.9° |
| C3 | C2 | C7 | O1 | 84.3° | 90.0° |
| C2 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | C2 | C7 | H4 | 155.8° | 30.0° |
| C3 | C2 | C7 | H5 | 35.5° | 150.0° |
| C2 | C3 | C17 | H9 | 89.9° | 90.2° |
| C2 | C3 | C17 | H10 | 30.0° | 29.7° |
| C2 | C3 | C17 | H11 | 150.0° | 149.7° |
| C2 | C1 | N1 | N6 | 64.8° | 55.1° |
| C2 | C1 | N1 | C18 | 118.1° | 125.2° |
| C1 | C2 | C7 | O1 | 95.2° | 90.0° |
| C2 | C1 | C6 | H3 | 179.2° | 179.9° |
| C1 | C2 | C7 | H4 | 24.6° | 150.0° |
| C1 | C2 | C7 | H5 | 144.9° | 30.0° |
| N1 | C1 | C2 | C7 | 1.3° | 0.1° |
| C1 | N1 | N6 | C18 | 177.6° | 179.8° |
| C1 | N1 | N6 | N5 | 179.0° | 179.7° |
| C1 | N1 | C18 | O2 | 1.7° | 0.3° |
| C1 | N1 | C18 | N4 | 178.9° | 179.7° |
| N1 | C1 | C6 | H3 | 0.5° | 0.0° |
| C2 | C7 | O1 | H4 | 119.9° | 120.0° |
| C2 | C7 | O1 | H5 | 119.9° | 120.0° |
| C2 | C7 | O1 | C8 | 169.2° | 179.9° |
| C2 | C7 | H4 | H5 | 120.4° | 119.9° |
| N6 | N1 | C18 | O2 | 179.3° | 179.9° |
| N6 | N1 | C18 | N4 | 1.3° | 0.0° |
| N1 | N6 | N5 | N4 | 0.9° | 0.1° |
| C18 | N1 | N6 | N5 | 1.4° | 0.1° |
| N1 | C18 | O2 | N4 | 179.3° | 179.9° |
| N1 | C18 | N4 | N5 | 0.8° | 0.0° |
| N1 | C18 | N4 | C19 | 179.4° | 180.0° |
| N6 | N5 | N4 | C18 | 0.1° | 0.0° |
| N6 | N5 | N4 | C19 | 179.7° | 180.0° |
| O2 | C18 | N4 | N5 | 179.8° | 180.0° |
| O2 | C18 | N4 | C19 | 0.0° | 0.1° |
| C18 | N4 | N5 | C19 | 179.8° | 180.0° |
| C18 | N4 | C19 | H14 | 179.8° | 90.0° |
| C18 | N4 | C19 | H15 | 60.3° | 150.0° |
| C18 | N4 | C19 | H16 | 59.7° | 30.0° |
| C7 | O1 | C8 | N2 | 41.7° | 0.1° |
| C7 | O1 | C8 | C10 | 138.6° | 179.7° |
| O1 | C7 | H4 | H5 | 120.4° | 120.0° |
| N5 | N4 | C19 | H14 | 0.0° | 89.9° |
| N5 | N4 | C19 | H15 | 120.0° | 30.0° |
| N5 | N4 | C19 | H16 | 120.0° | 150.0° |
| N4 | C19 | H14 | H15 | 120.0° | 120.0° |
| N4 | C19 | H14 | H16 | 120.0° | 120.1° |
| N4 | C19 | H15 | H16 | 120.0° | 120.0° |
| O1 | C8 | N2 | C10 | 179.7° | 179.7° |
| O1 | C8 | N2 | N3 | 179.7° | 179.9° |
| O1 | C8 | C10 | C9 | 179.7° | 179.9° |
| C8 | O1 | C7 | H4 | 71.0° | 60.1° |
| C8 | O1 | C7 | H5 | 49.3° | 59.9° |
| O1 | C8 | C10 | H6 | 0.3° | 0.4° |
| N2 | C8 | C10 | C9 | 0.1° | 0.4° |
| C8 | N2 | N3 | C9 | 0.0° | 0.0° |
| C8 | N2 | N3 | C11 | 179.7° | 179.7° |
| N2 | C8 | C10 | H6 | 179.9° | 179.9° |
| C10 | C8 | N2 | N3 | 0.1° | 0.2° |
| C8 | C10 | C9 | H6 | 180.0° | 179.6° |
| C8 | C10 | C9 | N3 | 0.0° | 0.4° |
| C8 | C10 | C9 | H17 | 179.9° | 179.6° |
| N2 | N3 | C9 | C10 | 0.0° | 0.3° |
| N2 | N3 | C9 | C11 | 179.7° | 179.7° |
| N2 | N3 | C11 | C12 | 23.6° | 179.5° |
| N2 | N3 | C11 | C16 | 156.2° | 0.4° |
| N2 | N3 | C9 | H17 | 180.0° | 179.7° |
| C10 | C9 | N3 | H17 | 180.0° | 180.0° |
| C10 | C9 | N3 | C11 | 179.7° | 179.9° |
| C9 | N3 | C11 | C12 | 156.0° | 0.9° |
| C9 | N3 | C11 | C16 | 24.2° | 180.0° |
| N3 | C9 | C10 | H6 | 180.0° | 180.0° |
| N3 | C11 | C12 | C16 | 179.8° | 179.1° |
| N3 | C11 | C12 | C13 | 179.8° | 179.7° |
| N3 | C11 | C16 | C15 | 179.9° | 180.0° |
| N3 | C11 | C12 | H12 | 0.2° | 0.3° |
| N3 | C11 | C16 | H13 | 0.1° | 0.0° |
| C11 | N3 | C9 | H17 | 0.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.8° |
| C11 | C12 | C13 | H7 | 179.9° | 179.7° |
| C12 | C11 | C16 | H13 | 179.9° | 179.2° |
| C13 | C12 | C11 | C16 | 0.0° | 0.6° |
| C12 | C13 | C14 | H7 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | CL1 | 180.0° | 179.7° |
| C11 | C16 | C15 | H13 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H8 | 180.0° | 179.5° |
| C16 | C11 | C12 | H12 | 180.0° | 179.4° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | CL1 | 179.9° | 180.0° |
| C13 | C14 | C15 | H8 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | CL1 | 180.0° | 180.0° |
| C15 | C14 | C13 | H7 | 179.9° | 180.0° |
| C14 | C15 | C16 | H13 | 179.9° | 179.5° |
| CL1 | C14 | C13 | H7 | 0.0° | 0.0° |
| CL1 | C14 | C15 | H8 | 0.0° | 0.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.4° |
| H2 | C5 | C6 | H3 | 0.5° | 0.0° |
| H6 | C10 | C9 | H17 | 0.0° | 0.0° |
| H7 | C13 | C12 | H12 | 0.1° | 0.3° |
| H8 | C15 | C16 | H13 | 0.0° | 0.5° |
| H9 | C17 | H10 | H11 | 120.0° | 120.0° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
