A1C6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | O13 | sing | 1.43Å | 1.42Å | |
| O13 | C06 | sing | 1.43Å | 1.44Å | |
| C09 | N08 | sing | 1.37Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.60Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| C07 | N08 | sing | 1.46Å | 1.48Å | |
| N08 | C12 | sing | 1.35Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.40Å | Aromatic |
| CL2 | C21 | sing | 1.74Å | 1.71Å | |
| C05 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | N11 | doub | 1.30Å | 1.36Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.73Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C19 | C18 | C17 | 118.6° | 120.0° |
| C19 | C18 | H11 | 120.7° | 120.0° |
| C18 | C19 | H12 | 119.7° | 120.0° |
| C19 | C20 | C15 | 121.7° | 120.0° |
| C20 | C19 | H12 | 119.8° | 120.0° |
| C19 | C20 | H13 | 119.1° | 120.0° |
| C18 | C17 | C16 | 120.6° | 120.0° |
| C18 | C17 | H10 | 119.7° | 120.0° |
| C17 | C18 | H11 | 120.7° | 120.0° |
| C20 | C15 | C16 | 117.3° | 120.0° |
| C20 | C15 | C14 | 120.2° | 120.0° |
| C15 | C20 | H13 | 119.1° | 120.0° |
| C17 | C16 | C15 | 121.3° | 120.0° |
| C17 | C16 | H9 | 119.3° | 120.1° |
| C16 | C17 | H10 | 119.7° | 119.9° |
| C16 | C15 | C14 | 122.4° | 120.0° |
| C15 | C16 | H9 | 119.4° | 120.0° |
| C15 | C14 | O13 | 113.9° | 109.4° |
| C15 | C14 | H7 | 108.4° | 109.5° |
| C15 | C14 | H8 | 108.4° | 109.5° |
| C14 | O13 | C06 | 115.0° | 114.0° |
| O13 | C14 | H7 | 108.3° | 109.5° |
| O13 | C14 | H8 | 108.3° | 109.4° |
| O13 | C06 | C07 | 106.2° | 109.5° |
| O13 | C06 | C05 | 112.4° | 109.5° |
| O13 | C06 | H15 | 109.1° | 109.5° |
| N08 | C09 | C10 | 106.1° | 106.8° |
| C09 | N08 | C07 | 126.7° | 126.4° |
| C09 | N08 | C12 | 107.1° | 107.2° |
| N08 | C09 | H6 | 127.0° | 126.6° |
| C09 | C10 | N11 | 110.7° | 108.0° |
| C10 | C09 | H6 | 127.0° | 126.7° |
| C09 | C10 | H16 | 124.7° | 125.9° |
| C07 | C06 | C05 | 114.1° | 109.5° |
| C06 | C07 | N08 | 116.0° | 109.5° |
| C06 | C07 | H4 | 107.8° | 109.5° |
| C06 | C07 | H5 | 107.8° | 109.5° |
| C07 | C06 | H15 | 107.1° | 109.4° |
| C06 | C05 | C21 | 124.0° | 120.0° |
| C06 | C05 | C04 | 120.6° | 120.1° |
| C05 | C06 | H15 | 107.7° | 109.5° |
| C07 | N08 | C12 | 126.2° | 126.4° |
| N08 | C07 | H4 | 107.8° | 109.5° |
| N08 | C07 | H5 | 107.8° | 109.5° |
| N08 | C12 | N11 | 110.2° | 108.7° |
| N08 | C12 | H1 | 124.9° | 125.7° |
| C10 | N11 | C12 | 105.9° | 109.3° |
| N11 | C10 | H16 | 124.7° | 126.0° |
| CL2 | C21 | C05 | 119.7° | 120.0° |
| CL2 | C21 | C23 | 116.4° | 120.0° |
| C21 | C05 | C04 | 115.5° | 120.0° |
| C05 | C21 | C23 | 123.9° | 120.0° |
| C05 | C04 | C03 | 122.9° | 120.1° |
| C05 | C04 | H3 | 118.5° | 119.9° |
| N11 | C12 | H1 | 124.9° | 125.6° |
| C21 | C23 | C02 | 117.7° | 120.0° |
| C21 | C23 | H14 | 121.2° | 120.0° |
| C04 | C03 | C02 | 118.8° | 120.0° |
| C04 | C03 | H2 | 120.6° | 120.0° |
| C03 | C04 | H3 | 118.6° | 120.0° |
| C23 | C02 | C03 | 121.2° | 120.0° |
| C23 | C02 | CL1 | 119.9° | 120.0° |
| C02 | C23 | H14 | 121.1° | 120.0° |
| C03 | C02 | CL1 | 118.9° | 120.0° |
| C02 | C03 | H2 | 120.6° | 120.0° |
| H4 | C07 | H5 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H12 | 180.0° | 179.8° |
| C19 | C18 | C17 | H11 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.0° | 0.5° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C19 | C18 | C17 | H10 | 179.8° | 180.0° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.2° |
| C19 | C20 | C15 | H13 | 180.0° | 179.5° |
| C19 | C20 | C15 | C16 | 0.1° | 0.5° |
| C19 | C20 | C15 | C14 | 179.8° | 179.8° |
| C20 | C19 | C18 | H11 | 179.9° | 179.8° |
| C18 | C17 | C16 | H10 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C18 | C17 | C16 | H9 | 179.7° | 180.0° |
| C17 | C18 | C19 | H12 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.3° | 0.2° |
| C20 | C15 | C16 | C14 | 179.9° | 179.7° |
| C20 | C15 | C14 | O13 | 144.8° | 90.3° |
| C20 | C15 | C14 | H7 | 24.1° | 29.7° |
| C20 | C15 | C14 | H8 | 94.6° | 149.8° |
| C20 | C15 | C16 | H9 | 179.7° | 179.7° |
| C15 | C20 | C19 | H12 | 180.0° | 179.7° |
| C17 | C16 | C15 | H9 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 179.6° | 180.0° |
| C16 | C17 | C18 | H11 | 179.8° | 179.9° |
| C16 | C15 | C14 | O13 | 35.4° | 90.0° |
| C16 | C15 | C14 | H7 | 156.0° | 150.0° |
| C16 | C15 | C14 | H8 | 85.3° | 30.0° |
| C15 | C16 | C17 | H10 | 179.7° | 180.0° |
| C16 | C15 | C20 | H13 | 179.9° | 180.0° |
| C15 | C14 | O13 | H7 | 120.7° | 120.0° |
| C15 | C14 | O13 | H8 | 120.7° | 120.0° |
| C15 | C14 | O13 | C06 | 165.2° | 180.0° |
| C15 | C14 | H7 | H8 | 118.0° | 120.1° |
| C14 | C15 | C16 | H9 | 0.4° | 0.0° |
| C14 | C15 | C20 | H13 | 0.2° | 0.3° |
| C14 | O13 | C06 | C07 | 132.9° | 90.0° |
| C14 | O13 | C06 | C05 | 101.7° | 150.0° |
| O13 | C14 | H7 | H8 | 117.9° | 120.0° |
| C14 | O13 | C06 | H15 | 17.7° | 30.0° |
| O13 | C06 | C07 | C05 | 124.4° | 120.0° |
| O13 | C06 | C07 | H15 | 116.5° | 120.0° |
| O13 | C06 | C05 | H15 | 120.2° | 120.0° |
| O13 | C06 | C07 | N08 | 43.9° | 65.0° |
| O13 | C06 | C05 | C21 | 160.8° | 155.0° |
| O13 | C06 | C05 | C04 | 18.1° | 24.7° |
| O13 | C06 | C07 | H4 | 77.1° | 175.0° |
| O13 | C06 | C07 | H5 | 164.8° | 55.0° |
| C06 | O13 | C14 | H7 | 44.5° | 60.0° |
| C06 | O13 | C14 | H8 | 74.1° | 60.0° |
| N08 | C09 | C10 | H6 | 180.0° | 179.7° |
| C09 | N08 | C07 | C06 | 68.6° | 90.0° |
| C09 | N08 | C07 | C12 | 178.4° | 180.0° |
| N08 | C09 | C10 | N11 | 0.4° | 0.4° |
| C09 | N08 | C12 | N11 | 0.5° | 0.0° |
| C09 | N08 | C12 | H1 | 179.5° | 179.7° |
| C09 | N08 | C07 | H4 | 52.3° | 30.1° |
| C09 | N08 | C07 | H5 | 170.5° | 150.0° |
| N08 | C09 | C10 | H16 | 179.6° | 180.0° |
| C10 | C09 | N08 | C07 | 179.2° | 179.7° |
| C10 | C09 | N08 | C12 | 0.6° | 0.2° |
| C09 | C10 | N11 | H16 | 180.0° | 179.6° |
| C09 | C10 | N11 | C12 | 0.1° | 0.4° |
| C07 | C06 | C05 | H15 | 118.8° | 120.0° |
| C06 | C07 | N08 | H4 | 120.9° | 120.1° |
| C06 | C07 | N08 | H5 | 120.9° | 120.0° |
| C06 | C07 | N08 | C12 | 113.0° | 90.0° |
| C07 | C06 | C05 | C21 | 78.2° | 85.0° |
| C07 | C06 | C05 | C04 | 102.9° | 95.3° |
| C06 | C07 | H4 | H5 | 117.0° | 120.0° |
| C05 | C06 | C07 | N08 | 80.5° | 175.0° |
| C06 | C05 | C21 | CL2 | 0.9° | 0.0° |
| C06 | C05 | C21 | C04 | 178.9° | 179.7° |
| C06 | C05 | C21 | C23 | 179.4° | 179.9° |
| C06 | C05 | C04 | C03 | 179.3° | 180.0° |
| C06 | C05 | C04 | H3 | 0.7° | 0.1° |
| C05 | C06 | C07 | H4 | 158.5° | 55.0° |
| C05 | C06 | C07 | H5 | 40.4° | 65.0° |
| C07 | N08 | C12 | N11 | 179.2° | 180.0° |
| C07 | N08 | C12 | H1 | 0.8° | 0.3° |
| N08 | C07 | H4 | H5 | 117.0° | 120.0° |
| C07 | N08 | C09 | H6 | 0.8° | 0.0° |
| N08 | C07 | C06 | H15 | 160.3° | 55.0° |
| N08 | C12 | N11 | C10 | 0.2° | 0.3° |
| N08 | C12 | N11 | H1 | 180.0° | 179.7° |
| C12 | N08 | C07 | H4 | 126.1° | 150.0° |
| C12 | N08 | C07 | H5 | 8.0° | 30.0° |
| C12 | N08 | C09 | H6 | 179.4° | 180.0° |
| C10 | N11 | C12 | H1 | 179.8° | 179.9° |
| N11 | C10 | C09 | H6 | 179.6° | 179.9° |
| CL2 | C21 | C05 | C23 | 179.7° | 179.9° |
| CL2 | C21 | C05 | C04 | 179.8° | 179.7° |
| CL2 | C21 | C23 | C02 | 179.9° | 180.0° |
| CL2 | C21 | C23 | H14 | 0.1° | 0.2° |
| C21 | C05 | C04 | C03 | 0.3° | 0.3° |
| C05 | C21 | C23 | C02 | 0.4° | 0.1° |
| C21 | C05 | C04 | H3 | 179.7° | 179.8° |
| C05 | C21 | C23 | H14 | 179.6° | 179.9° |
| C21 | C05 | C06 | H15 | 40.6° | 35.0° |
| C04 | C05 | C21 | C23 | 0.5° | 0.2° |
| C05 | C04 | C03 | H3 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.0° | 0.1° |
| C05 | C04 | C03 | H2 | 180.0° | 179.9° |
| C04 | C05 | C06 | H15 | 138.3° | 144.7° |
| C12 | N11 | C10 | H16 | 179.9° | 180.0° |
| C21 | C23 | C02 | H14 | 180.0° | 179.8° |
| C21 | C23 | C02 | C03 | 0.1° | 0.3° |
| C21 | C23 | C02 | CL1 | 180.0° | 179.9° |
| C04 | C03 | C02 | C23 | 0.1° | 0.2° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | CL1 | 179.8° | 180.0° |
| C23 | C02 | C03 | CL1 | 179.9° | 179.8° |
| C23 | C02 | C03 | H2 | 179.9° | 179.8° |
| C02 | C03 | C04 | H3 | 179.9° | 180.0° |
| C03 | C02 | C23 | H14 | 179.9° | 179.9° |
| CL1 | C02 | C03 | H2 | 0.2° | 0.0° |
| CL1 | C02 | C23 | H14 | 0.0° | 0.1° |
| H2 | C03 | C04 | H3 | 0.0° | 0.0° |
| H4 | C07 | C06 | H15 | 39.4° | 65.0° |
| H5 | C07 | C06 | H15 | 78.7° | 175.0° |
| H6 | C09 | C10 | H16 | 0.4° | 0.3° |
| H9 | C16 | C17 | H10 | 0.3° | 0.1° |
| H10 | C17 | C18 | H11 | 0.3° | 0.0° |
| H11 | C18 | C19 | H12 | 0.1° | 0.1° |
| H12 | C19 | C20 | H13 | 0.0° | 0.2° |






