A1BD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C18 | sing | 1.53Å | 1.52Å | |
| C20 | C14 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C22 | sing | 1.53Å | 1.52Å | |
| C19 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C12 | sing | 1.53Å | 1.53Å | |
| C22 | C10 | sing | 1.53Å | 1.52Å | |
| C13 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.51Å | 1.52Å | |
| C09 | N08 | sing | 1.35Å | 1.45Å | |
| C09 | O11 | doub | 1.21Å | 1.18Å | |
| N08 | N07 | sing | 1.40Å | 1.40Å | |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| N07 | C04 | sing | 1.40Å | 1.45Å | |
| C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | CL21 | sing | 1.74Å | 1.78Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| N07 | H20 | sing | 0.97Å | 1.00Å | |
| N08 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C20 | C14 | 112.7° | 109.5° |
| C20 | C18 | C19 | 108.9° | 109.5° |
| C20 | C18 | C22 | 104.7° | 109.4° |
| C20 | C18 | H13 | 112.8° | 109.5° |
| C18 | C20 | H16 | 108.6° | 109.5° |
| C18 | C20 | H17 | 108.7° | 109.4° |
| C20 | C14 | C15 | 115.2° | 109.5° |
| C20 | C14 | C13 | 107.3° | 109.4° |
| C20 | C14 | H9 | 109.0° | 109.5° |
| C14 | C20 | H16 | 108.7° | 109.5° |
| C14 | C20 | H17 | 108.6° | 109.4° |
| C19 | C18 | C22 | 104.1° | 109.4° |
| C18 | C19 | C16 | 112.1° | 109.5° |
| C19 | C18 | H13 | 112.7° | 109.5° |
| C18 | C19 | H14 | 108.8° | 109.4° |
| C18 | C19 | H15 | 108.8° | 109.4° |
| C18 | C22 | C10 | 114.5° | 109.5° |
| C22 | C18 | H13 | 112.8° | 109.4° |
| C18 | C22 | H18 | 108.2° | 109.5° |
| C18 | C22 | H19 | 108.2° | 109.5° |
| C19 | C16 | C15 | 112.6° | 109.5° |
| C19 | C16 | C12 | 112.8° | 109.5° |
| C19 | C16 | H12 | 108.1° | 109.4° |
| C16 | C19 | H14 | 108.8° | 109.5° |
| C16 | C19 | H15 | 108.8° | 109.5° |
| C15 | C14 | C13 | 107.2° | 109.5° |
| C14 | C15 | C16 | 106.8° | 109.5° |
| C15 | C14 | H9 | 109.0° | 109.5° |
| C14 | C15 | H10 | 110.1° | 109.5° |
| C14 | C15 | H11 | 110.1° | 109.4° |
| C14 | C13 | C10 | 108.2° | 109.5° |
| C14 | C13 | H7 | 109.8° | 109.5° |
| C14 | C13 | H8 | 109.8° | 109.5° |
| C13 | C14 | H9 | 109.0° | 109.5° |
| C15 | C16 | C12 | 106.8° | 109.5° |
| C16 | C15 | H10 | 110.1° | 109.5° |
| C16 | C15 | H11 | 110.1° | 109.5° |
| C15 | C16 | H12 | 108.2° | 109.4° |
| C16 | C12 | C10 | 106.3° | 109.5° |
| C16 | C12 | H5 | 110.3° | 109.4° |
| C16 | C12 | H6 | 110.3° | 109.4° |
| C12 | C16 | H12 | 108.1° | 109.5° |
| C22 | C10 | C13 | 109.9° | 109.5° |
| C22 | C10 | C12 | 109.7° | 109.5° |
| C22 | C10 | C09 | 109.4° | 109.5° |
| C10 | C22 | H18 | 108.2° | 109.4° |
| C10 | C22 | H19 | 108.2° | 109.5° |
| C13 | C10 | C12 | 109.1° | 109.5° |
| C13 | C10 | C09 | 109.4° | 109.5° |
| C10 | C13 | H7 | 109.8° | 109.5° |
| C10 | C13 | H8 | 109.8° | 109.5° |
| C12 | C10 | C09 | 109.3° | 109.5° |
| C10 | C12 | H5 | 110.3° | 109.5° |
| C10 | C12 | H6 | 110.2° | 109.5° |
| C10 | C09 | N08 | 120.2° | 120.0° |
| C10 | C09 | O11 | 120.0° | 120.0° |
| N08 | C09 | O11 | 119.8° | 120.0° |
| C09 | N08 | N07 | 119.6° | 120.0° |
| C09 | N08 | H21 | 120.2° | 120.0° |
| N08 | N07 | C04 | 120.4° | 120.0° |
| N08 | N07 | H20 | 106.7° | 120.0° |
| N07 | N08 | H21 | 120.2° | 120.0° |
| C06 | C05 | C04 | 119.9° | 119.9° |
| C05 | C06 | C01 | 120.1° | 120.1° |
| C06 | C05 | H3 | 120.0° | 120.1° |
| C05 | C06 | H4 | 120.0° | 119.9° |
| C05 | C04 | N07 | 120.0° | 120.1° |
| C05 | C04 | C03 | 120.2° | 119.9° |
| C04 | C05 | H3 | 120.0° | 120.0° |
| N07 | C04 | C03 | 119.8° | 120.1° |
| C04 | N07 | H20 | 106.7° | 120.0° |
| C06 | C01 | C02 | 120.0° | 120.2° |
| C06 | C01 | H1 | 120.0° | 119.9° |
| C01 | C06 | H4 | 120.0° | 120.0° |
| C04 | C03 | C02 | 119.7° | 119.9° |
| C04 | C03 | CL21 | 120.1° | 120.0° |
| C01 | C02 | C03 | 120.1° | 120.1° |
| C02 | C01 | H1 | 120.0° | 119.9° |
| C01 | C02 | H2 | 120.0° | 120.0° |
| C02 | C03 | CL21 | 120.1° | 120.1° |
| C03 | C02 | H2 | 119.9° | 119.9° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C20 | C14 | H16 | 120.5° | 120.1° |
| C18 | C20 | C14 | H17 | 120.5° | 119.9° |
| C20 | C18 | C19 | C22 | 111.3° | 119.9° |
| C20 | C18 | C19 | H13 | 126.0° | 120.1° |
| C20 | C18 | C22 | H13 | 123.1° | 120.0° |
| C20 | C18 | C19 | C16 | 55.0° | 59.9° |
| C18 | C20 | C14 | C15 | 53.6° | 59.9° |
| C18 | C20 | C14 | C13 | 65.6° | 60.0° |
| C20 | C18 | C22 | C10 | 55.3° | 60.0° |
| C18 | C20 | C14 | H9 | 176.4° | 180.0° |
| C20 | C18 | C19 | H14 | 175.4° | 60.1° |
| C20 | C18 | C19 | H15 | 65.4° | 180.0° |
| C18 | C20 | H16 | H17 | 118.5° | 119.9° |
| C20 | C18 | C22 | H18 | 65.4° | 180.0° |
| C20 | C18 | C22 | H19 | 176.1° | 60.0° |
| C14 | C20 | C18 | C19 | 51.3° | 59.9° |
| C14 | C20 | C18 | C22 | 59.7° | 60.0° |
| C20 | C14 | C15 | C13 | 119.2° | 119.9° |
| C20 | C14 | C15 | H9 | 122.9° | 120.0° |
| C20 | C14 | C13 | H9 | 117.9° | 120.0° |
| C20 | C14 | C15 | C16 | 53.5° | 60.0° |
| C20 | C14 | C13 | C10 | 61.8° | 60.0° |
| C20 | C14 | C13 | H7 | 178.4° | 60.0° |
| C20 | C14 | C13 | H8 | 58.0° | 179.9° |
| C20 | C14 | C15 | H10 | 66.1° | 60.0° |
| C20 | C14 | C15 | H11 | 173.0° | 180.0° |
| C14 | C20 | C18 | H13 | 177.3° | 180.0° |
| C14 | C20 | H16 | H17 | 118.5° | 120.0° |
| C19 | C18 | C22 | H13 | 122.6° | 120.0° |
| C18 | C19 | C16 | H14 | 120.4° | 119.9° |
| C18 | C19 | C16 | H15 | 120.4° | 120.0° |
| C18 | C19 | C16 | C15 | 60.1° | 60.0° |
| C18 | C19 | C16 | C12 | 60.8° | 60.0° |
| C19 | C18 | C22 | C10 | 59.0° | 60.0° |
| C18 | C19 | C16 | H12 | 179.6° | 180.0° |
| C18 | C19 | H14 | H15 | 118.8° | 120.0° |
| C19 | C18 | C20 | H16 | 69.2° | 180.0° |
| C19 | C18 | C20 | H17 | 171.8° | 60.0° |
| C19 | C18 | C22 | H18 | 179.8° | 60.0° |
| C19 | C18 | C22 | H19 | 61.7° | 180.0° |
| C22 | C18 | C19 | C16 | 56.4° | 60.0° |
| C18 | C22 | C10 | H18 | 120.8° | 120.0° |
| C18 | C22 | C10 | H19 | 120.8° | 120.0° |
| C18 | C22 | C10 | C13 | 57.4° | 60.0° |
| C18 | C22 | C10 | C12 | 62.6° | 60.0° |
| C18 | C22 | C10 | C09 | 177.5° | 180.0° |
| C22 | C18 | C19 | H14 | 64.0° | 180.0° |
| C22 | C18 | C19 | H15 | 176.8° | 60.0° |
| C22 | C18 | C20 | H16 | 179.8° | 60.0° |
| C22 | C18 | C20 | H17 | 60.8° | 180.0° |
| C18 | C22 | H18 | H19 | 117.7° | 120.0° |
| C19 | C16 | C15 | C14 | 56.2° | 60.0° |
| C19 | C16 | C15 | C12 | 124.4° | 120.0° |
| C19 | C16 | C15 | H12 | 119.5° | 120.0° |
| C19 | C16 | C12 | H12 | 119.6° | 120.0° |
| C19 | C16 | C12 | C10 | 58.0° | 60.0° |
| C19 | C16 | C12 | H5 | 61.5° | 180.0° |
| C19 | C16 | C12 | H6 | 177.5° | 60.0° |
| C19 | C16 | C15 | H10 | 63.4° | 60.0° |
| C19 | C16 | C15 | H11 | 175.7° | 180.0° |
| C16 | C19 | C18 | H13 | 179.0° | 180.0° |
| C16 | C19 | H14 | H15 | 118.8° | 120.1° |
| C15 | C14 | C13 | H9 | 117.9° | 120.0° |
| C14 | C15 | C16 | H10 | 119.6° | 120.0° |
| C14 | C15 | C16 | H11 | 119.6° | 120.0° |
| C14 | C15 | C16 | C12 | 68.2° | 60.0° |
| C15 | C14 | C13 | C10 | 62.4° | 60.0° |
| C15 | C14 | C13 | H7 | 57.4° | 180.0° |
| C15 | C14 | C13 | H8 | 177.8° | 60.1° |
| C14 | C15 | H10 | H11 | 121.3° | 120.0° |
| C14 | C15 | C16 | H12 | 175.6° | 180.0° |
| C15 | C14 | C20 | H16 | 66.9° | 180.0° |
| C15 | C14 | C20 | H17 | 174.1° | 60.0° |
| C13 | C14 | C15 | C16 | 65.8° | 59.9° |
| C14 | C13 | C10 | C22 | 58.3° | 60.0° |
| C14 | C13 | C10 | H7 | 119.8° | 120.1° |
| C14 | C13 | C10 | H8 | 119.8° | 120.0° |
| C14 | C13 | C10 | C12 | 62.0° | 60.0° |
| C14 | C13 | C10 | C09 | 178.5° | 180.0° |
| C14 | C13 | H7 | H8 | 120.6° | 119.9° |
| C13 | C14 | C15 | H10 | 174.7° | 180.0° |
| C13 | C14 | C15 | H11 | 53.8° | 60.0° |
| C13 | C14 | C20 | H16 | 173.9° | 60.0° |
| C13 | C14 | C20 | H17 | 54.9° | 180.0° |
| C15 | C16 | C12 | H12 | 116.2° | 120.0° |
| C15 | C16 | C12 | C10 | 66.2° | 60.0° |
| C15 | C16 | C12 | H5 | 174.3° | 60.0° |
| C15 | C16 | C12 | H6 | 53.2° | 180.0° |
| C16 | C15 | C14 | H9 | 176.3° | 180.0° |
| C16 | C15 | H10 | H11 | 121.2° | 120.0° |
| C15 | C16 | C19 | H14 | 179.5° | 59.9° |
| C15 | C16 | C19 | H15 | 60.2° | 180.0° |
| C16 | C12 | C10 | C22 | 57.0° | 60.0° |
| C16 | C12 | C10 | C13 | 63.4° | 60.0° |
| C16 | C12 | C10 | H5 | 119.5° | 120.0° |
| C16 | C12 | C10 | H6 | 119.5° | 120.0° |
| C16 | C12 | C10 | C09 | 177.0° | 180.0° |
| C16 | C12 | H5 | H6 | 121.5° | 119.9° |
| C12 | C16 | C15 | H10 | 172.2° | 180.0° |
| C12 | C16 | C15 | H11 | 51.4° | 60.0° |
| C12 | C16 | C19 | H14 | 59.6° | 180.0° |
| C12 | C16 | C19 | H15 | 178.8° | 60.0° |
| C22 | C10 | C13 | C12 | 120.3° | 120.0° |
| C22 | C10 | C13 | C09 | 120.2° | 120.0° |
| C22 | C10 | C12 | C09 | 120.0° | 120.0° |
| C22 | C10 | C09 | N08 | 74.1° | 60.0° |
| C22 | C10 | C09 | O11 | 106.0° | 120.0° |
| C22 | C10 | C12 | H5 | 62.5° | 180.0° |
| C22 | C10 | C12 | H6 | 176.5° | 60.0° |
| C22 | C10 | C13 | H7 | 178.1° | 60.1° |
| C22 | C10 | C13 | H8 | 61.5° | 180.0° |
| C10 | C22 | C18 | H13 | 178.4° | 180.0° |
| C10 | C22 | H18 | H19 | 117.7° | 120.0° |
| C13 | C10 | C12 | C09 | 119.6° | 120.0° |
| C13 | C10 | C09 | N08 | 46.3° | 60.0° |
| C13 | C10 | C09 | O11 | 133.5° | 120.0° |
| C13 | C10 | C12 | H5 | 177.1° | 60.0° |
| C13 | C10 | C12 | H6 | 56.1° | 180.0° |
| C10 | C13 | H7 | H8 | 120.6° | 120.0° |
| C10 | C13 | C14 | H9 | 179.8° | 180.0° |
| C13 | C10 | C22 | H18 | 63.4° | 180.0° |
| C13 | C10 | C22 | H19 | 178.1° | 60.0° |
| C12 | C10 | C09 | N08 | 165.8° | 180.0° |
| C12 | C10 | C09 | O11 | 14.1° | 0.0° |
| C10 | C12 | H5 | H6 | 121.5° | 120.0° |
| C12 | C10 | C13 | H7 | 57.8° | 180.0° |
| C12 | C10 | C13 | H8 | 178.1° | 60.0° |
| C10 | C12 | C16 | H12 | 177.6° | 180.0° |
| C12 | C10 | C22 | H18 | 176.6° | 60.0° |
| C12 | C10 | C22 | H19 | 58.1° | 180.0° |
| C10 | C09 | N08 | O11 | 179.9° | 180.0° |
| C10 | C09 | N08 | N07 | 179.7° | 180.0° |
| C09 | C10 | C12 | H5 | 57.5° | 60.0° |
| C09 | C10 | C12 | H6 | 63.5° | 60.0° |
| C09 | C10 | C13 | H7 | 61.7° | 60.0° |
| C09 | C10 | C13 | H8 | 58.6° | 59.9° |
| C09 | C10 | C22 | H18 | 56.7° | 60.0° |
| C09 | C10 | C22 | H19 | 61.7° | 60.0° |
| C10 | C09 | N08 | H21 | 0.3° | 0.0° |
| C09 | N08 | N07 | H21 | 180.0° | 180.0° |
| C09 | N08 | N07 | C04 | 97.6° | 180.0° |
| C09 | N08 | N07 | H20 | 23.9° | 0.0° |
| O11 | C09 | N08 | N07 | 0.1° | 0.0° |
| O11 | C09 | N08 | H21 | 179.9° | 180.0° |
| N08 | N07 | C04 | C05 | 15.5° | 0.0° |
| N08 | N07 | C04 | H20 | 121.5° | 180.0° |
| N08 | N07 | C04 | C03 | 164.8° | 180.0° |
| C06 | C05 | C04 | H3 | 180.0° | 179.5° |
| C06 | C05 | C04 | N07 | 179.9° | 179.8° |
| C05 | C06 | C01 | H4 | 180.0° | 179.6° |
| C06 | C05 | C04 | C03 | 0.2° | 0.2° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C05 | C06 | C01 | H1 | 179.9° | 179.8° |
| C05 | C04 | N07 | C03 | 179.7° | 180.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.5° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | CL21 | 179.9° | 180.0° |
| C04 | C05 | C06 | H4 | 179.9° | 180.0° |
| C05 | C04 | N07 | H20 | 106.0° | 180.0° |
| N07 | C04 | C03 | C02 | 179.9° | 180.0° |
| N07 | C04 | C03 | CL21 | 0.2° | 0.0° |
| N07 | C04 | C05 | H3 | 0.2° | 0.3° |
| C04 | N07 | N08 | H21 | 82.4° | 0.0° |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.1° | 0.2° |
| C06 | C01 | C02 | H2 | 179.9° | 179.8° |
| C01 | C06 | C05 | H3 | 179.9° | 180.0° |
| C04 | C03 | C02 | C01 | 0.2° | 0.0° |
| C04 | C03 | C02 | CL21 | 179.9° | 180.0° |
| C04 | C03 | C02 | H2 | 179.8° | 180.0° |
| C03 | C04 | C05 | H3 | 179.9° | 179.8° |
| C03 | C04 | N07 | H20 | 73.7° | 0.0° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C01 | C02 | C03 | CL21 | 179.9° | 180.0° |
| C02 | C01 | C06 | H4 | 179.9° | 180.0° |
| C03 | C02 | C01 | H1 | 179.9° | 180.0° |
| CL21 | C03 | C02 | H2 | 0.1° | 0.0° |
| H1 | C01 | C02 | H2 | 0.2° | 0.0° |
| H1 | C01 | C06 | H4 | 0.1° | 0.2° |
| H3 | C05 | C06 | H4 | 0.0° | 0.4° |
| H5 | C12 | C16 | H12 | 58.1° | 60.0° |
| H6 | C12 | C16 | H12 | 62.9° | 60.0° |
| H7 | C13 | C14 | H9 | 60.4° | 59.9° |
| H8 | C13 | C14 | H9 | 59.9° | 60.0° |
| H9 | C14 | C15 | H10 | 56.8° | 60.0° |
| H9 | C14 | C15 | H11 | 64.1° | 60.0° |
| H9 | C14 | C20 | H16 | 55.9° | 59.9° |
| H9 | C14 | C20 | H17 | 63.1° | 60.1° |
| H10 | C15 | C16 | H12 | 56.1° | 60.0° |
| H11 | C15 | C16 | H12 | 64.8° | 60.0° |
| H12 | C16 | C19 | H14 | 60.0° | 60.0° |
| H12 | C16 | C19 | H15 | 59.3° | 60.1° |
| H13 | C18 | C19 | H14 | 58.6° | 60.0° |
| H13 | C18 | C19 | H15 | 60.6° | 59.9° |
| H13 | C18 | C20 | H16 | 56.8° | 59.9° |
| H13 | C18 | C20 | H17 | 62.3° | 60.0° |
| H13 | C18 | C22 | H18 | 57.6° | 60.0° |
| H13 | C18 | C22 | H19 | 60.8° | 60.0° |
| H20 | N07 | N08 | H21 | 156.1° | 180.0° |
