A1DAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C06 | sing | 1.53Å | 1.54Å | |
| C15 | C12 | sing | 1.51Å | 1.52Å | |
| C06 | C03 | sing | 1.53Å | 1.52Å | |
| C06 | N08 | sing | 1.47Å | 1.49Å | |
| C18 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| CL20 | C19 | sing | 1.74Å | 1.77Å | |
| C03 | N01 | sing | 1.47Å | 1.51Å | |
| C14 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N08 | sing | 1.35Å | 1.39Å | |
| C12 | O16 | doub | 1.21Å | 1.23Å | |
| N08 | C05 | sing | 1.47Å | 1.51Å | |
| N01 | C04 | sing | 1.47Å | 1.52Å | |
| N01 | C02 | sing | 1.47Å | 1.51Å | |
| C04 | C07 | sing | 1.53Å | 1.52Å | |
| C11 | C07 | sing | 1.51Å | 1.51Å | |
| C11 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C09 | sing | 1.53Å | 1.53Å | |
| C05 | C02 | sing | 1.53Å | 1.54Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | CL1 | sing | 1.80Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C06 | C03 | 108.4° | 109.6° |
| C10 | C06 | N08 | 113.8° | 109.6° |
| C10 | C06 | H15 | 106.2° | 109.8° |
| C06 | C10 | H21 | 109.5° | 109.5° |
| C06 | C10 | H22 | 109.4° | 109.4° |
| C06 | C10 | H23 | 109.4° | 109.4° |
| C15 | C12 | N08 | 123.0° | 119.9° |
| C15 | C12 | O16 | 118.0° | 120.0° |
| C12 | C15 | H3 | 116.0° | 109.5° |
| C12 | C15 | H4 | 116.0° | 109.5° |
| C12 | C15 | CL1 | 81.1° | 109.5° |
| C03 | C06 | N08 | 114.6° | 108.5° |
| C06 | C03 | N01 | 105.5° | 109.4° |
| C06 | C03 | H10 | 110.5° | 109.4° |
| C06 | C03 | H11 | 110.5° | 109.5° |
| C03 | C06 | H15 | 106.4° | 109.7° |
| C06 | N08 | C12 | 121.8° | 120.8° |
| C06 | N08 | C05 | 115.2° | 118.2° |
| N08 | C06 | H15 | 106.8° | 109.7° |
| C14 | C18 | C19 | 118.5° | 120.0° |
| C18 | C14 | C11 | 121.9° | 120.0° |
| C18 | C14 | H2 | 119.0° | 120.0° |
| C14 | C18 | H7 | 120.8° | 120.0° |
| C18 | C19 | CL20 | 119.6° | 120.0° |
| C18 | C19 | C17 | 121.8° | 119.9° |
| C19 | C18 | H7 | 120.7° | 120.0° |
| CL20 | C19 | C17 | 118.7° | 120.0° |
| C03 | N01 | C04 | 106.5° | 111.0° |
| C03 | N01 | C02 | 104.7° | 111.3° |
| N01 | C03 | H10 | 110.5° | 109.5° |
| N01 | C03 | H11 | 110.5° | 109.5° |
| C14 | C11 | C07 | 121.9° | 120.0° |
| C14 | C11 | C13 | 117.0° | 120.0° |
| C11 | C14 | H2 | 119.1° | 119.9° |
| C19 | C17 | C13 | 118.6° | 120.0° |
| C19 | C17 | H6 | 120.7° | 120.0° |
| N08 | C12 | O16 | 119.0° | 120.1° |
| C12 | N08 | C05 | 123.0° | 121.0° |
| N08 | C05 | C09 | 113.8° | 109.6° |
| N08 | C05 | C02 | 115.2° | 108.5° |
| N08 | C05 | H14 | 106.4° | 109.7° |
| C04 | N01 | C02 | 107.8° | 111.0° |
| N01 | C04 | C07 | 106.7° | 109.5° |
| N01 | C04 | H12 | 110.2° | 109.5° |
| N01 | C04 | H13 | 110.1° | 109.4° |
| N01 | C02 | C05 | 105.6° | 109.4° |
| N01 | C02 | H8 | 110.4° | 109.5° |
| N01 | C02 | H9 | 110.4° | 109.5° |
| C04 | C07 | C11 | 110.6° | 109.5° |
| C07 | C04 | H12 | 110.1° | 109.5° |
| C07 | C04 | H13 | 110.2° | 109.5° |
| C04 | C07 | H16 | 109.2° | 109.5° |
| C04 | C07 | H17 | 109.2° | 109.5° |
| C07 | C11 | C13 | 121.1° | 120.0° |
| C11 | C07 | H16 | 109.2° | 109.4° |
| C11 | C07 | H17 | 109.2° | 109.4° |
| C11 | C13 | C17 | 122.2° | 120.0° |
| C11 | C13 | H1 | 118.9° | 120.0° |
| C17 | C13 | H1 | 118.9° | 120.0° |
| C13 | C17 | H6 | 120.7° | 119.9° |
| C09 | C05 | C02 | 108.3° | 109.7° |
| C09 | C05 | H14 | 106.2° | 109.6° |
| C05 | C09 | H18 | 109.5° | 109.4° |
| C05 | C09 | H19 | 109.5° | 109.4° |
| C05 | C09 | H20 | 109.5° | 109.5° |
| C05 | C02 | H8 | 110.4° | 109.4° |
| C05 | C02 | H9 | 110.4° | 109.5° |
| C02 | C05 | H14 | 106.2° | 109.7° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | CL1 | 116.0° | 109.4° |
| H4 | C15 | CL1 | 116.0° | 109.4° |
| H8 | C02 | H9 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H12 | C04 | H13 | 109.5° | 109.5° |
| H16 | C07 | H17 | 109.5° | 109.4° |
| H18 | C09 | H19 | 109.5° | 109.5° |
| H18 | C09 | H20 | 109.4° | 109.5° |
| H19 | C09 | H20 | 109.5° | 109.5° |
| H21 | C10 | H22 | 109.5° | 109.5° |
| H21 | C10 | H23 | 109.5° | 109.5° |
| H22 | C10 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C06 | C03 | N08 | 128.4° | 119.7° |
| C10 | C06 | C03 | H15 | 113.9° | 120.6° |
| C10 | C06 | N08 | H15 | 116.9° | 120.6° |
| C10 | C06 | C03 | N01 | 72.7° | 65.9° |
| C10 | C06 | N08 | C12 | 89.4° | 111.5° |
| C10 | C06 | N08 | C05 | 90.4° | 68.5° |
| C10 | C06 | C03 | H10 | 167.9° | 174.2° |
| C10 | C06 | C03 | H11 | 46.7° | 54.1° |
| C06 | C10 | H21 | H22 | 120.0° | 120.0° |
| C06 | C10 | H21 | H23 | 120.0° | 120.0° |
| C06 | C10 | H22 | H23 | 120.0° | 120.0° |
| C15 | C12 | N08 | C06 | 0.3° | 180.0° |
| C15 | C12 | N08 | O16 | 179.8° | 179.9° |
| C15 | C12 | N08 | C05 | 179.9° | 0.1° |
| C12 | C15 | H3 | H4 | 133.7° | 120.0° |
| C12 | C15 | H3 | CL1 | 92.7° | 120.0° |
| C12 | C15 | H4 | CL1 | 92.7° | 120.0° |
| C03 | C06 | N08 | H15 | 117.5° | 119.8° |
| C06 | C03 | N01 | H10 | 119.4° | 119.9° |
| C06 | C03 | N01 | H11 | 119.4° | 120.0° |
| C03 | C06 | N08 | C12 | 145.0° | 128.9° |
| C03 | C06 | N08 | C05 | 35.2° | 51.1° |
| C06 | C03 | N01 | C04 | 171.1° | 172.8° |
| C06 | C03 | N01 | C02 | 74.9° | 63.1° |
| C06 | C03 | H10 | H11 | 121.9° | 120.0° |
| C03 | C06 | C10 | H21 | 180.0° | 76.7° |
| C03 | C06 | C10 | H22 | 60.0° | 163.3° |
| C03 | C06 | C10 | H23 | 60.0° | 43.3° |
| N08 | C06 | C03 | N01 | 55.7° | 53.8° |
| C06 | N08 | C12 | C05 | 179.8° | 180.0° |
| C06 | N08 | C12 | O16 | 179.9° | 0.0° |
| C06 | N08 | C05 | C09 | 92.8° | 68.6° |
| C06 | N08 | C05 | C02 | 33.2° | 51.2° |
| N08 | C06 | C03 | H10 | 63.7° | 66.2° |
| N08 | C06 | C03 | H11 | 175.0° | 173.8° |
| C06 | N08 | C05 | H14 | 150.6° | 171.0° |
| N08 | C06 | C10 | H21 | 51.2° | 164.3° |
| N08 | C06 | C10 | H22 | 68.8° | 44.3° |
| N08 | C06 | C10 | H23 | 171.2° | 75.7° |
| C14 | C18 | C19 | H7 | 180.0° | 179.9° |
| C14 | C18 | C19 | CL20 | 180.0° | 180.0° |
| C18 | C14 | C11 | H2 | 180.0° | 179.9° |
| C14 | C18 | C19 | C17 | 0.0° | 0.4° |
| C18 | C14 | C11 | C07 | 179.9° | 180.0° |
| C18 | C14 | C11 | C13 | 0.0° | 0.2° |
| C18 | C19 | CL20 | C17 | 180.0° | 179.7° |
| C19 | C18 | C14 | C11 | 0.0° | 0.1° |
| C18 | C19 | C17 | C13 | 0.0° | 0.3° |
| C19 | C18 | C14 | H2 | 180.0° | 180.0° |
| C18 | C19 | C17 | H6 | 180.0° | 179.7° |
| CL20 | C19 | C17 | C13 | 180.0° | 180.0° |
| CL20 | C19 | C17 | H6 | 0.0° | 0.1° |
| CL20 | C19 | C18 | H7 | 0.0° | 0.1° |
| C03 | N01 | C04 | C02 | 111.9° | 124.3° |
| C03 | N01 | C04 | C07 | 171.0° | 170.0° |
| C03 | N01 | C02 | C05 | 72.4° | 63.1° |
| C03 | N01 | C02 | H8 | 47.0° | 177.0° |
| C03 | N01 | C02 | H9 | 168.3° | 56.9° |
| N01 | C03 | H10 | H11 | 121.9° | 120.1° |
| C03 | N01 | C04 | H12 | 69.4° | 50.0° |
| C03 | N01 | C04 | H13 | 51.4° | 70.0° |
| N01 | C03 | C06 | H15 | 173.4° | 173.5° |
| C14 | C11 | C07 | C04 | 58.6° | 90.2° |
| C14 | C11 | C07 | C13 | 179.9° | 179.8° |
| C14 | C11 | C13 | C17 | 0.1° | 0.2° |
| C14 | C11 | C13 | H1 | 179.9° | 179.8° |
| C11 | C14 | C18 | H7 | 180.0° | 180.0° |
| C14 | C11 | C07 | H16 | 178.7° | 29.8° |
| C14 | C11 | C07 | H17 | 61.6° | 149.7° |
| C19 | C17 | C13 | C11 | 0.1° | 0.1° |
| C19 | C17 | C13 | H6 | 180.0° | 179.9° |
| C19 | C17 | C13 | H1 | 179.9° | 180.0° |
| C17 | C19 | C18 | H7 | 180.0° | 179.7° |
| C12 | N08 | C05 | C09 | 87.0° | 111.4° |
| C12 | N08 | C05 | C02 | 147.0° | 128.8° |
| N08 | C12 | C15 | H3 | 145.1° | 60.0° |
| N08 | C12 | C15 | H4 | 14.4° | 60.0° |
| C12 | N08 | C05 | H14 | 29.6° | 9.0° |
| C12 | N08 | C06 | H15 | 27.5° | 9.1° |
| N08 | C12 | C15 | CL1 | 100.2° | 180.0° |
| O16 | C12 | N08 | C05 | 0.1° | 180.0° |
| O16 | C12 | C15 | H3 | 35.1° | 119.9° |
| O16 | C12 | C15 | H4 | 165.7° | 120.0° |
| O16 | C12 | C15 | CL1 | 79.6° | 0.1° |
| N08 | C05 | C02 | N01 | 51.3° | 53.9° |
| N08 | C05 | C09 | C02 | 129.6° | 119.1° |
| N08 | C05 | C09 | H14 | 116.8° | 120.5° |
| N08 | C05 | C02 | H14 | 117.5° | 119.9° |
| N08 | C05 | C02 | H8 | 68.1° | 173.8° |
| N08 | C05 | C02 | H9 | 170.7° | 66.1° |
| C05 | N08 | C06 | H15 | 152.7° | 170.9° |
| N08 | C05 | C09 | H18 | 180.0° | 75.8° |
| N08 | C05 | C09 | H19 | 60.0° | 44.2° |
| N08 | C05 | C09 | H20 | 60.0° | 164.2° |
| N01 | C04 | C07 | H12 | 119.6° | 120.0° |
| N01 | C04 | C07 | H13 | 119.6° | 119.9° |
| N01 | C04 | C07 | C11 | 49.1° | 180.0° |
| C04 | N01 | C02 | C05 | 174.5° | 172.7° |
| C04 | N01 | C02 | H8 | 66.1° | 52.8° |
| C04 | N01 | C02 | H9 | 55.1° | 67.3° |
| C04 | N01 | C03 | H10 | 69.5° | 67.3° |
| C04 | N01 | C03 | H11 | 51.8° | 52.7° |
| N01 | C04 | H12 | H13 | 121.2° | 120.0° |
| N01 | C04 | C07 | H16 | 71.1° | 60.0° |
| N01 | C04 | C07 | H17 | 169.3° | 60.0° |
| C02 | N01 | C04 | C07 | 77.1° | 65.7° |
| N01 | C02 | C05 | C09 | 77.5° | 65.9° |
| N01 | C02 | C05 | H8 | 119.4° | 120.0° |
| N01 | C02 | C05 | H9 | 119.4° | 120.0° |
| N01 | C02 | H8 | H9 | 121.8° | 120.1° |
| C02 | N01 | C03 | H10 | 44.5° | 56.8° |
| C02 | N01 | C03 | H11 | 165.8° | 176.9° |
| C02 | N01 | C04 | H12 | 42.5° | 174.3° |
| C02 | N01 | C04 | H13 | 163.3° | 54.3° |
| N01 | C02 | C05 | H14 | 168.9° | 173.7° |
| C04 | C07 | C11 | H16 | 120.2° | 120.0° |
| C04 | C07 | C11 | H17 | 120.1° | 120.0° |
| C04 | C07 | C11 | C13 | 121.3° | 90.0° |
| C07 | C04 | H12 | H13 | 121.3° | 120.0° |
| C04 | C07 | H16 | H17 | 119.5° | 120.1° |
| C07 | C11 | C13 | C17 | 179.8° | 180.0° |
| C07 | C11 | C13 | H1 | 0.2° | 0.0° |
| C07 | C11 | C14 | H2 | 0.1° | 0.0° |
| C11 | C07 | C04 | H12 | 168.7° | 60.0° |
| C11 | C07 | C04 | H13 | 70.4° | 60.0° |
| C11 | C07 | H16 | H17 | 119.5° | 119.9° |
| C11 | C13 | C17 | H1 | 180.0° | 180.0° |
| C13 | C11 | C14 | H2 | 180.0° | 179.8° |
| C11 | C13 | C17 | H6 | 179.9° | 180.0° |
| C13 | C11 | C07 | H16 | 1.2° | 150.0° |
| C13 | C11 | C07 | H17 | 118.5° | 30.1° |
| C09 | C05 | C02 | H14 | 113.7° | 120.4° |
| C09 | C05 | C02 | H8 | 163.1° | 54.1° |
| C09 | C05 | C02 | H9 | 41.9° | 174.1° |
| C05 | C09 | H18 | H19 | 120.0° | 119.9° |
| C05 | C09 | H18 | H20 | 120.0° | 120.0° |
| C05 | C09 | H19 | H20 | 120.0° | 120.0° |
| C05 | C02 | H8 | H9 | 121.8° | 120.0° |
| C02 | C05 | C09 | H18 | 50.4° | 43.3° |
| C02 | C05 | C09 | H19 | 69.6° | 163.2° |
| C02 | C05 | C09 | H20 | 170.4° | 76.7° |
| H1 | C13 | C17 | H6 | 0.1° | 0.0° |
| H2 | C14 | C18 | H7 | 0.0° | 0.1° |
| H3 | C15 | H4 | CL1 | 133.7° | 119.9° |
| H8 | C02 | C05 | H14 | 49.5° | 66.3° |
| H9 | C02 | C05 | H14 | 71.8° | 53.7° |
| H10 | C03 | C06 | H15 | 54.0° | 53.6° |
| H11 | C03 | C06 | H15 | 67.2° | 66.4° |
| H12 | C04 | C07 | H16 | 48.5° | 180.0° |
| H12 | C04 | C07 | H17 | 71.1° | 60.0° |
| H13 | C04 | C07 | H16 | 169.4° | 60.0° |
| H13 | C04 | C07 | H17 | 49.7° | 180.0° |
| H14 | C05 | C09 | H18 | 63.2° | 163.7° |
| H14 | C05 | C09 | H19 | 176.7° | 76.3° |
| H14 | C05 | C09 | H20 | 56.7° | 43.7° |
| H15 | C06 | C10 | H21 | 66.0° | 43.8° |
| H15 | C06 | C10 | H22 | 174.0° | 76.3° |
| H15 | C06 | C10 | H23 | 54.0° | 163.8° |
| H18 | C09 | H19 | H20 | 120.0° | 120.0° |
| H21 | C10 | H22 | H23 | 120.0° | 120.0° |
