A1CC3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| CL1 | C20 | sing | 1.74Å | 1.78Å | |
| N25 | C02 | doub | 1.31Å | 1.32Å | Aromatic |
| N25 | C24 | sing | 1.34Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| N23 | C24 | doub | 1.32Å | 1.37Å | Aromatic |
| N23 | C15 | sing | 1.35Å | 1.32Å | Aromatic |
| C24 | N06 | sing | 1.38Å | 1.31Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.39Å | |
| C15 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.32Å | Aromatic |
| N06 | C04 | sing | 1.37Å | 1.37Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C07 | N08 | sing | 1.39Å | 1.46Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N08 | C09 | sing | 1.47Å | 1.46Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C09 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C03 | H16 | sing | 1.08Å | 1.08Å | |
| C05 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C05 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| N08 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N25 | 120.7° | 119.7° |
| C01 | C02 | C03 | 120.0° | 119.8° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C02 | C01 | H14 | 109.5° | 109.4° |
| C02 | C01 | H15 | 109.5° | 109.4° |
| CL1 | C20 | C22 | 119.4° | 119.6° |
| CL1 | C20 | N19 | 119.1° | 119.6° |
| C02 | N25 | C24 | 120.6° | 121.0° |
| N25 | C02 | C03 | 119.4° | 120.5° |
| N25 | C24 | N23 | 128.7° | 131.5° |
| N25 | C24 | N06 | 121.9° | 120.0° |
| C02 | C03 | C04 | 119.3° | 119.4° |
| C02 | C03 | H16 | 120.4° | 120.3° |
| C24 | N23 | C15 | 109.2° | 109.3° |
| N23 | C24 | N06 | 109.4° | 108.4° |
| N23 | C15 | C16 | 124.9° | 126.0° |
| N23 | C15 | C07 | 106.4° | 108.0° |
| C24 | N06 | C04 | 120.6° | 120.0° |
| C24 | N06 | C07 | 107.8° | 107.5° |
| C20 | C22 | C16 | 118.4° | 119.0° |
| C22 | C20 | N19 | 121.6° | 120.9° |
| C20 | C22 | H21 | 120.8° | 120.5° |
| C22 | C16 | C15 | 119.6° | 120.9° |
| C22 | C16 | C17 | 119.0° | 118.2° |
| C16 | C22 | H21 | 120.8° | 120.5° |
| C20 | N19 | C18 | 121.0° | 122.0° |
| C16 | C15 | C07 | 128.7° | 126.0° |
| C15 | C16 | C17 | 121.4° | 120.9° |
| C15 | C07 | N06 | 107.2° | 106.7° |
| C15 | C07 | N08 | 125.9° | 126.7° |
| C03 | C04 | N06 | 118.3° | 119.1° |
| C03 | C04 | C05 | 118.0° | 120.5° |
| C04 | C03 | H16 | 120.4° | 120.3° |
| C16 | C17 | C18 | 118.9° | 119.0° |
| C16 | C17 | H2 | 120.6° | 120.5° |
| N19 | C18 | C17 | 121.2° | 120.9° |
| N19 | C18 | H1 | 119.4° | 119.5° |
| C04 | N06 | C07 | 131.6° | 132.5° |
| N06 | C04 | C05 | 123.7° | 120.4° |
| N06 | C07 | N08 | 126.9° | 126.6° |
| C04 | C05 | H17 | 109.5° | 109.5° |
| C04 | C05 | H18 | 109.4° | 109.5° |
| C04 | C05 | H19 | 109.5° | 109.5° |
| C07 | N08 | C09 | 118.4° | 111.0° |
| C07 | N08 | H22 | 107.2° | 111.1° |
| C17 | C18 | H1 | 119.4° | 119.6° |
| C18 | C17 | H2 | 120.6° | 120.5° |
| N08 | C09 | C10 | 108.0° | 109.5° |
| N08 | C09 | C14 | 108.9° | 109.5° |
| N08 | C09 | H20 | 109.8° | 109.5° |
| C09 | N08 | H22 | 107.2° | 111.0° |
| C09 | C10 | C11 | 113.5° | 109.5° |
| C10 | C09 | C14 | 112.4° | 109.5° |
| C09 | C10 | H11 | 108.4° | 109.5° |
| C09 | C10 | H12 | 108.5° | 109.5° |
| C10 | C09 | H20 | 108.9° | 109.4° |
| C10 | C11 | C12 | 111.0° | 109.5° |
| C10 | C11 | H9 | 109.1° | 109.5° |
| C10 | C11 | H10 | 109.1° | 109.5° |
| C11 | C10 | H11 | 108.5° | 109.5° |
| C11 | C10 | H12 | 108.4° | 109.5° |
| C09 | C14 | C13 | 112.1° | 109.5° |
| C09 | C14 | H3 | 108.8° | 109.5° |
| C09 | C14 | H4 | 108.8° | 109.5° |
| C14 | C09 | H20 | 108.9° | 109.5° |
| C11 | C12 | C13 | 110.5° | 109.4° |
| C11 | C12 | H7 | 109.2° | 109.5° |
| C11 | C12 | H8 | 109.2° | 109.5° |
| C12 | C11 | H9 | 109.1° | 109.5° |
| C12 | C11 | H10 | 109.1° | 109.5° |
| C14 | C13 | C12 | 111.9° | 109.4° |
| C13 | C14 | H3 | 108.8° | 109.5° |
| C13 | C14 | H4 | 108.8° | 109.4° |
| C14 | C13 | H5 | 108.8° | 109.5° |
| C14 | C13 | H6 | 108.8° | 109.5° |
| C12 | C13 | H5 | 108.9° | 109.5° |
| C12 | C13 | H6 | 108.9° | 109.4° |
| C13 | C12 | H7 | 109.2° | 109.4° |
| C13 | C12 | H8 | 109.2° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H13 | C01 | H14 | 109.5° | 109.5° |
| H13 | C01 | H15 | 109.5° | 109.5° |
| H14 | C01 | H15 | 109.5° | 109.5° |
| H17 | C05 | H18 | 109.5° | 109.5° |
| H17 | C05 | H19 | 109.5° | 109.5° |
| H18 | C05 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N25 | C03 | 179.9° | 180.0° |
| C01 | C02 | N25 | C24 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 180.0° | 179.8° |
| C02 | C01 | H13 | H14 | 120.0° | 120.0° |
| C02 | C01 | H13 | H15 | 120.0° | 120.0° |
| C02 | C01 | H14 | H15 | 120.0° | 119.9° |
| C01 | C02 | C03 | H16 | 0.0° | 0.0° |
| CL1 | C20 | C22 | N19 | 180.0° | 179.4° |
| CL1 | C20 | C22 | C16 | 179.9° | 179.7° |
| CL1 | C20 | N19 | C18 | 179.9° | 180.0° |
| CL1 | C20 | C22 | H21 | 0.1° | 0.6° |
| C02 | N25 | C24 | N23 | 180.0° | 179.9° |
| C02 | N25 | C24 | N06 | 0.1° | 0.2° |
| N25 | C02 | C03 | C04 | 0.1° | 0.2° |
| N25 | C02 | C01 | H13 | 0.0° | 90.0° |
| N25 | C02 | C01 | H14 | 120.0° | 30.0° |
| N25 | C02 | C01 | H15 | 120.0° | 150.0° |
| N25 | C02 | C03 | H16 | 179.9° | 180.0° |
| C24 | N25 | C02 | C03 | 0.1° | 0.0° |
| N25 | C24 | N23 | N06 | 179.9° | 179.7° |
| N25 | C24 | N23 | C15 | 179.9° | 179.9° |
| N25 | C24 | N06 | C04 | 0.2° | 0.2° |
| N25 | C24 | N06 | C07 | 179.9° | 179.8° |
| C02 | C03 | C04 | H16 | 180.0° | 179.8° |
| C02 | C03 | C04 | N06 | 0.0° | 0.3° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C03 | C02 | C01 | H13 | 179.9° | 90.0° |
| C03 | C02 | C01 | H14 | 59.9° | 150.0° |
| C03 | C02 | C01 | H15 | 60.1° | 30.0° |
| C24 | N23 | C15 | C16 | 179.7° | 179.9° |
| C24 | N23 | C15 | C07 | 0.4° | 0.3° |
| N23 | C24 | N06 | C04 | 179.9° | 179.9° |
| N23 | C24 | N06 | C07 | 0.0° | 0.0° |
| C15 | N23 | C24 | N06 | 0.2° | 0.2° |
| N23 | C15 | C16 | C22 | 25.1° | 90.1° |
| N23 | C15 | C16 | C07 | 179.1° | 179.7° |
| N23 | C15 | C16 | C17 | 154.1° | 90.0° |
| N23 | C15 | C07 | N06 | 0.4° | 0.3° |
| N23 | C15 | C07 | N08 | 179.6° | 179.7° |
| C24 | N06 | C07 | C15 | 0.3° | 0.2° |
| C24 | N06 | C04 | C03 | 0.1° | 0.1° |
| C24 | N06 | C04 | C07 | 179.9° | 179.9° |
| C24 | N06 | C04 | C05 | 179.9° | 179.8° |
| C24 | N06 | C07 | N08 | 179.4° | 179.8° |
| C20 | C22 | C16 | H21 | 180.0° | 179.7° |
| C20 | C22 | C16 | C15 | 179.6° | 180.0° |
| C20 | C22 | C16 | C17 | 0.4° | 0.1° |
| C22 | C20 | N19 | C18 | 0.1° | 0.6° |
| C16 | C22 | C20 | N19 | 0.1° | 0.3° |
| C22 | C16 | C15 | C17 | 179.2° | 179.9° |
| C22 | C16 | C15 | C07 | 155.8° | 90.2° |
| C22 | C16 | C17 | C18 | 0.5° | 0.1° |
| C22 | C16 | C17 | H2 | 179.5° | 179.9° |
| C20 | N19 | C18 | C17 | 0.0° | 0.5° |
| C20 | N19 | C18 | H1 | 180.0° | 179.8° |
| N19 | C20 | C22 | H21 | 179.9° | 180.0° |
| C16 | C15 | C07 | N06 | 179.7° | 180.0° |
| C16 | C15 | C07 | N08 | 1.2° | 0.0° |
| C15 | C16 | C17 | C18 | 179.7° | 180.0° |
| C15 | C16 | C17 | H2 | 0.3° | 0.1° |
| C15 | C16 | C22 | H21 | 0.4° | 0.3° |
| C07 | C15 | C16 | C17 | 25.0° | 89.7° |
| C15 | C07 | N06 | C04 | 179.7° | 179.9° |
| C15 | C07 | N06 | N08 | 179.2° | 180.0° |
| C15 | C07 | N08 | C09 | 81.9° | 71.5° |
| C15 | C07 | N08 | H22 | 39.3° | 164.5° |
| C03 | C04 | N06 | C05 | 179.9° | 179.7° |
| C03 | C04 | N06 | C07 | 179.9° | 180.0° |
| C03 | C04 | C05 | H17 | 90.0° | 0.6° |
| C03 | C04 | C05 | H18 | 150.0° | 120.7° |
| C03 | C04 | C05 | H19 | 30.0° | 119.4° |
| C16 | C17 | C18 | N19 | 0.3° | 0.3° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | H1 | 179.7° | 180.0° |
| C17 | C16 | C22 | H21 | 179.6° | 179.8° |
| N19 | C18 | C17 | H1 | 180.0° | 179.7° |
| N19 | C18 | C17 | H2 | 179.7° | 179.7° |
| C04 | N06 | C07 | N08 | 0.5° | 0.1° |
| N06 | C04 | C03 | H16 | 180.0° | 179.9° |
| N06 | C04 | C05 | H17 | 90.1° | 179.7° |
| N06 | C04 | C05 | H18 | 30.0° | 59.6° |
| N06 | C04 | C05 | H19 | 149.9° | 60.3° |
| C07 | N06 | C04 | C05 | 0.0° | 0.3° |
| N06 | C07 | N08 | C09 | 97.1° | 108.5° |
| N06 | C07 | N08 | H22 | 141.7° | 15.5° |
| C05 | C04 | C03 | H16 | 0.1° | 0.2° |
| C04 | C05 | H17 | H18 | 120.0° | 120.0° |
| C04 | C05 | H17 | H19 | 120.0° | 120.0° |
| C04 | C05 | H18 | H19 | 120.0° | 120.0° |
| C07 | N08 | C09 | H22 | 121.3° | 124.0° |
| C07 | N08 | C09 | C10 | 25.6° | 149.9° |
| C07 | N08 | C09 | C14 | 147.9° | 90.1° |
| C07 | N08 | C09 | H20 | 93.0° | 29.9° |
| N08 | C09 | C10 | C14 | 120.2° | 120.0° |
| N08 | C09 | C10 | H20 | 119.2° | 120.0° |
| N08 | C09 | C10 | C11 | 169.8° | 180.0° |
| N08 | C09 | C14 | H20 | 119.7° | 120.0° |
| N08 | C09 | C14 | C13 | 169.0° | 180.0° |
| N08 | C09 | C14 | H3 | 70.6° | 60.0° |
| N08 | C09 | C14 | H4 | 48.6° | 60.0° |
| N08 | C09 | C10 | H11 | 49.2° | 60.0° |
| N08 | C09 | C10 | H12 | 69.7° | 60.0° |
| C09 | C10 | C11 | H11 | 120.6° | 120.1° |
| C09 | C10 | C11 | H12 | 120.6° | 120.0° |
| C10 | C09 | C14 | H20 | 120.7° | 120.0° |
| C09 | C10 | C11 | C12 | 53.2° | 60.0° |
| C10 | C09 | C14 | C13 | 49.4° | 60.0° |
| C10 | C09 | C14 | H3 | 169.8° | 60.0° |
| C10 | C09 | C14 | H4 | 71.0° | 180.0° |
| C09 | C10 | C11 | H9 | 173.4° | 60.1° |
| C09 | C10 | C11 | H10 | 67.0° | 180.0° |
| C09 | C10 | H11 | H12 | 118.2° | 120.0° |
| C10 | C09 | N08 | H22 | 146.9° | 86.1° |
| C11 | C10 | C09 | C14 | 49.6° | 60.0° |
| C10 | C11 | C12 | H9 | 120.2° | 120.0° |
| C10 | C11 | C12 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 56.4° | 60.0° |
| C10 | C11 | C12 | H7 | 63.7° | 180.0° |
| C10 | C11 | C12 | H8 | 176.5° | 60.0° |
| C10 | C11 | H9 | H10 | 119.3° | 120.0° |
| C11 | C10 | H11 | H12 | 118.2° | 120.0° |
| C11 | C10 | C09 | H20 | 71.1° | 60.0° |
| C09 | C14 | C13 | H3 | 120.4° | 120.1° |
| C09 | C14 | C13 | H4 | 120.4° | 120.0° |
| C09 | C14 | C13 | C12 | 53.9° | 60.0° |
| C09 | C14 | H3 | H4 | 118.8° | 120.0° |
| C09 | C14 | C13 | H5 | 66.5° | 59.9° |
| C09 | C14 | C13 | H6 | 174.3° | 180.0° |
| C14 | C09 | C10 | H11 | 71.0° | 179.9° |
| C14 | C09 | C10 | H12 | 170.2° | 60.0° |
| C14 | C09 | N08 | H22 | 90.8° | 33.9° |
| C11 | C12 | C13 | C14 | 57.4° | 60.0° |
| C11 | C12 | C13 | H7 | 120.2° | 120.0° |
| C11 | C12 | C13 | H8 | 120.2° | 120.0° |
| C11 | C12 | C13 | H5 | 63.0° | 60.0° |
| C11 | C12 | C13 | H6 | 177.7° | 180.0° |
| C11 | C12 | H7 | H8 | 119.6° | 120.0° |
| C12 | C11 | H9 | H10 | 119.3° | 120.0° |
| C12 | C11 | C10 | H11 | 67.4° | 179.9° |
| C12 | C11 | C10 | H12 | 173.8° | 60.0° |
| C14 | C13 | C12 | H5 | 120.4° | 120.0° |
| C14 | C13 | C12 | H6 | 120.4° | 120.0° |
| C13 | C14 | H3 | H4 | 118.8° | 119.9° |
| C14 | C13 | H5 | H6 | 118.8° | 120.1° |
| C14 | C13 | C12 | H7 | 62.8° | 180.0° |
| C14 | C13 | C12 | H8 | 177.5° | 60.0° |
| C13 | C14 | C09 | H20 | 71.3° | 60.0° |
| C12 | C13 | C14 | H3 | 174.3° | 60.0° |
| C12 | C13 | C14 | H4 | 66.5° | 180.0° |
| C12 | C13 | H5 | H6 | 118.9° | 120.0° |
| C13 | C12 | H7 | H8 | 119.5° | 120.0° |
| C13 | C12 | C11 | H9 | 176.6° | 60.0° |
| C13 | C12 | C11 | H10 | 63.8° | 180.0° |
| H1 | C18 | C17 | H2 | 0.3° | 0.0° |
| H3 | C14 | C13 | H5 | 53.9° | 180.0° |
| H3 | C14 | C13 | H6 | 65.3° | 59.9° |
| H3 | C14 | C09 | H20 | 49.1° | 180.0° |
| H4 | C14 | C13 | H5 | 173.1° | 60.0° |
| H4 | C14 | C13 | H6 | 53.9° | 60.0° |
| H4 | C14 | C09 | H20 | 168.2° | 60.0° |
| H5 | C13 | C12 | H7 | 176.8° | 60.0° |
| H5 | C13 | C12 | H8 | 57.2° | 180.0° |
| H6 | C13 | C12 | H7 | 57.6° | 60.0° |
| H6 | C13 | C12 | H8 | 62.1° | 60.0° |
| H7 | C12 | C11 | H9 | 56.5° | 60.0° |
| H7 | C12 | C11 | H10 | 176.0° | 60.0° |
| H8 | C12 | C11 | H9 | 63.2° | 180.0° |
| H8 | C12 | C11 | H10 | 56.3° | 60.0° |
| H9 | C11 | C10 | H11 | 52.8° | 60.0° |
| H9 | C11 | C10 | H12 | 66.0° | 180.0° |
| H10 | C11 | C10 | H11 | 172.4° | 59.9° |
| H10 | C11 | C10 | H12 | 53.6° | 60.0° |
| H11 | C10 | C09 | H20 | 168.3° | 60.0° |
| H12 | C10 | C09 | H20 | 49.5° | 180.0° |
| H13 | C01 | H14 | H15 | 120.0° | 120.0° |
| H17 | C05 | H18 | H19 | 120.0° | 120.0° |
| H20 | C09 | N08 | H22 | 28.3° | 153.9° |
