A1CD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.35Å | 1.40Å | Aromatic |
| C26 | N27 | doub | 1.31Å | 1.32Å | Aromatic |
| C24 | N23 | sing | 1.35Å | 1.28Å | Aromatic |
| N27 | N23 | sing | 1.40Å | 1.40Å | Aromatic |
| N23 | C22 | sing | 1.46Å | 1.45Å | |
| O06 | C05 | sing | 1.35Å | 1.37Å | Aromatic |
| O06 | N07 | sing | 1.41Å | 1.29Å | Aromatic |
| C20 | C05 | doub | 1.39Å | 1.44Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.45Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.37Å | Aromatic |
| N07 | C08 | doub | 1.31Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C21 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C04 | C08 | sing | 1.47Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.42Å | Aromatic |
| C08 | N09 | sing | 1.39Å | 1.40Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C28 | C03 | sing | 1.38Å | 1.44Å | Aromatic |
| N11 | C12 | sing | 1.46Å | 1.45Å | |
| N11 | S10 | sing | 1.66Å | 1.65Å | |
| O19 | S10 | doub | 1.42Å | 1.48Å | |
| C03 | O02 | sing | 1.36Å | 1.43Å | |
| C12 | C17 | sing | 1.53Å | 1.56Å | |
| N09 | S10 | sing | 1.66Å | 1.64Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| S10 | O18 | doub | 1.42Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| O02 | C01 | sing | 1.43Å | 1.46Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N09 | H4 | sing | 0.97Å | 1.00Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 107.3° | 107.9° |
| C25 | C26 | N27 | 107.6° | 108.2° |
| C26 | C25 | H21 | 126.4° | 126.0° |
| C25 | C26 | H22 | 126.2° | 125.9° |
| C25 | C24 | N23 | 107.2° | 107.7° |
| C25 | C24 | H20 | 126.4° | 126.1° |
| C24 | C25 | H21 | 126.3° | 126.0° |
| C26 | N27 | N23 | 107.2° | 108.2° |
| N27 | C26 | H22 | 126.2° | 125.9° |
| C24 | N23 | N27 | 110.7° | 108.0° |
| C24 | N23 | C22 | 125.7° | 126.0° |
| N23 | C24 | H20 | 126.4° | 126.2° |
| N27 | N23 | C22 | 123.5° | 126.0° |
| N23 | C22 | C21 | 113.2° | 109.5° |
| N23 | C22 | H18 | 108.5° | 109.5° |
| N23 | C22 | H19 | 108.6° | 109.5° |
| C05 | O06 | N07 | 112.3° | 109.5° |
| O06 | C05 | C20 | 134.0° | 133.3° |
| O06 | C05 | C04 | 106.5° | 107.2° |
| O06 | N07 | C08 | 106.6° | 109.6° |
| C05 | C20 | C21 | 118.4° | 120.1° |
| C20 | C05 | C04 | 119.6° | 119.5° |
| C05 | C20 | H17 | 120.8° | 119.9° |
| C20 | C21 | C22 | 122.1° | 119.7° |
| C20 | C21 | C28 | 121.4° | 120.6° |
| C21 | C20 | H17 | 120.8° | 120.0° |
| C05 | C04 | C08 | 105.2° | 106.5° |
| C05 | C04 | C03 | 121.9° | 119.9° |
| N07 | C08 | C04 | 109.3° | 107.2° |
| N07 | C08 | N09 | 130.1° | 126.4° |
| C22 | C21 | C28 | 116.5° | 119.7° |
| C21 | C22 | H18 | 108.5° | 109.5° |
| C21 | C22 | H19 | 108.5° | 109.5° |
| C21 | C28 | C03 | 118.9° | 120.2° |
| C21 | C28 | H23 | 120.5° | 119.8° |
| C14 | C13 | C12 | 112.1° | 109.5° |
| C13 | C14 | C15 | 111.9° | 109.4° |
| C14 | C13 | H7 | 108.8° | 109.5° |
| C14 | C13 | H8 | 108.8° | 109.5° |
| C13 | C14 | H9 | 108.8° | 109.5° |
| C13 | C14 | H10 | 108.9° | 109.5° |
| C13 | C12 | N11 | 105.4° | 109.5° |
| C13 | C12 | C17 | 113.9° | 109.5° |
| C13 | C12 | H6 | 109.3° | 109.5° |
| C12 | C13 | H7 | 108.8° | 109.4° |
| C12 | C13 | H8 | 108.8° | 109.5° |
| C08 | C04 | C03 | 132.9° | 133.7° |
| C04 | C08 | N09 | 120.5° | 126.4° |
| C04 | C03 | C28 | 119.9° | 119.6° |
| C04 | C03 | O02 | 117.5° | 120.2° |
| C08 | N09 | S10 | 124.8° | 120.0° |
| C08 | N09 | H4 | 105.5° | 120.0° |
| C14 | C15 | C16 | 111.5° | 109.5° |
| C15 | C14 | H9 | 108.9° | 109.5° |
| C15 | C14 | H10 | 108.9° | 109.5° |
| C14 | C15 | H11 | 109.0° | 109.4° |
| C14 | C15 | H12 | 109.0° | 109.5° |
| C28 | C03 | O02 | 122.6° | 120.2° |
| C03 | C28 | H23 | 120.5° | 119.9° |
| C12 | N11 | S10 | 118.8° | 120.0° |
| N11 | C12 | C17 | 108.2° | 109.4° |
| C12 | N11 | H5 | 107.1° | 120.0° |
| N11 | C12 | H6 | 110.7° | 109.5° |
| N11 | S10 | O19 | 111.0° | 106.5° |
| N11 | S10 | N09 | 112.6° | 107.2° |
| N11 | S10 | O18 | 109.7° | 106.4° |
| S10 | N11 | H5 | 107.1° | 120.0° |
| O19 | S10 | N09 | 112.7° | 106.4° |
| O19 | S10 | O18 | 104.9° | 123.2° |
| C03 | O02 | C01 | 115.3° | 117.0° |
| C12 | C17 | C16 | 111.3° | 109.4° |
| C17 | C12 | H6 | 109.1° | 109.5° |
| C12 | C17 | H15 | 109.0° | 109.5° |
| C12 | C17 | H16 | 109.0° | 109.5° |
| N09 | S10 | O18 | 105.5° | 106.4° |
| S10 | N09 | H4 | 105.5° | 120.0° |
| C15 | C16 | C17 | 111.7° | 109.4° |
| C16 | C15 | H11 | 108.9° | 109.5° |
| C16 | C15 | H12 | 108.9° | 109.5° |
| C15 | C16 | H13 | 108.9° | 109.5° |
| C15 | C16 | H14 | 108.9° | 109.5° |
| C17 | C16 | H13 | 108.9° | 109.5° |
| C17 | C16 | H14 | 108.9° | 109.4° |
| C16 | C17 | H15 | 109.0° | 109.5° |
| C16 | C17 | H16 | 109.0° | 109.4° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.4° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H21 | 180.0° | 179.8° |
| C25 | C26 | N27 | H22 | 180.0° | 179.8° |
| C26 | C25 | C24 | N23 | 0.0° | 0.0° |
| C25 | C26 | N27 | N23 | 0.5° | 0.4° |
| C26 | C25 | C24 | H20 | 180.0° | 180.0° |
| C24 | C25 | C26 | N27 | 0.3° | 0.2° |
| C25 | C24 | N23 | H20 | 180.0° | 179.9° |
| C25 | C24 | N23 | N27 | 0.4° | 0.3° |
| C25 | C24 | N23 | C22 | 178.8° | 180.0° |
| C24 | C25 | C26 | H22 | 179.7° | 180.0° |
| C26 | N27 | N23 | C24 | 0.6° | 0.4° |
| C26 | N27 | N23 | C22 | 179.1° | 179.9° |
| N27 | C26 | C25 | H21 | 179.7° | 180.0° |
| C24 | N23 | N27 | C22 | 178.5° | 179.7° |
| C24 | N23 | C22 | C21 | 104.5° | 125.0° |
| C24 | N23 | C22 | H18 | 135.0° | 5.0° |
| C24 | N23 | C22 | H19 | 16.1° | 115.0° |
| N23 | C24 | C25 | H21 | 180.0° | 179.7° |
| N27 | N23 | C22 | C21 | 77.2° | 55.3° |
| N27 | N23 | C22 | H18 | 43.3° | 175.3° |
| N27 | N23 | C22 | H19 | 162.2° | 64.7° |
| N27 | N23 | C24 | H20 | 179.7° | 179.8° |
| N23 | N27 | C26 | H22 | 179.5° | 179.8° |
| N23 | C22 | C21 | C20 | 12.9° | 90.0° |
| N23 | C22 | C21 | H18 | 120.5° | 120.0° |
| N23 | C22 | C21 | H19 | 120.6° | 120.1° |
| N23 | C22 | C21 | C28 | 168.3° | 89.7° |
| N23 | C22 | H18 | H19 | 118.3° | 120.0° |
| C22 | N23 | C24 | H20 | 1.2° | 0.1° |
| O06 | C05 | C20 | C04 | 179.4° | 180.0° |
| O06 | C05 | C20 | C21 | 179.4° | 180.0° |
| C05 | O06 | N07 | C08 | 1.1° | 0.0° |
| O06 | C05 | C04 | C08 | 0.2° | 0.0° |
| O06 | C05 | C04 | C03 | 179.4° | 180.0° |
| O06 | C05 | C20 | H17 | 0.6° | 0.0° |
| N07 | O06 | C05 | C20 | 179.7° | 180.0° |
| N07 | O06 | C05 | C04 | 0.8° | 0.0° |
| O06 | N07 | C08 | C04 | 1.0° | 0.0° |
| O06 | N07 | C08 | N09 | 179.6° | 180.0° |
| C05 | C20 | C21 | H17 | 180.0° | 180.0° |
| C05 | C20 | C21 | C22 | 179.0° | 180.0° |
| C05 | C20 | C21 | C28 | 0.2° | 0.3° |
| C20 | C05 | C04 | C08 | 179.7° | 180.0° |
| C20 | C05 | C04 | C03 | 0.1° | 0.0° |
| C21 | C20 | C05 | C04 | 0.0° | 0.0° |
| C20 | C21 | C22 | C28 | 178.8° | 179.7° |
| C20 | C21 | C28 | C03 | 0.4° | 0.6° |
| C20 | C21 | C22 | H18 | 133.4° | 150.0° |
| C20 | C21 | C22 | H19 | 107.7° | 30.0° |
| C20 | C21 | C28 | H23 | 179.5° | 180.0° |
| C05 | C04 | C08 | N07 | 0.5° | 0.0° |
| C05 | C04 | C08 | C03 | 179.5° | 180.0° |
| C05 | C04 | C08 | N09 | 179.2° | 180.0° |
| C05 | C04 | C03 | C28 | 0.3° | 0.3° |
| C05 | C04 | C03 | O02 | 179.6° | 180.0° |
| C04 | C05 | C20 | H17 | 180.0° | 180.0° |
| N07 | C08 | C04 | N09 | 178.7° | 180.0° |
| N07 | C08 | C04 | C03 | 180.0° | 180.0° |
| N07 | C08 | N09 | S10 | 5.8° | 0.0° |
| N07 | C08 | N09 | H4 | 116.3° | 179.9° |
| C22 | C21 | C28 | C03 | 179.3° | 179.7° |
| C22 | C21 | C20 | H17 | 1.0° | 0.0° |
| C21 | C22 | H18 | H19 | 118.3° | 120.0° |
| C22 | C21 | C28 | H23 | 0.7° | 0.3° |
| C21 | C28 | C03 | C04 | 0.5° | 0.6° |
| C21 | C28 | C03 | H23 | 180.0° | 179.4° |
| C21 | C28 | C03 | O02 | 179.4° | 179.7° |
| C28 | C21 | C20 | H17 | 179.8° | 179.7° |
| C28 | C21 | C22 | H18 | 47.7° | 30.3° |
| C28 | C21 | C22 | H19 | 71.2° | 150.3° |
| C14 | C13 | C12 | H7 | 120.4° | 120.0° |
| C14 | C13 | C12 | H8 | 120.4° | 120.0° |
| C13 | C14 | C15 | H9 | 120.4° | 120.0° |
| C13 | C14 | C15 | H10 | 120.4° | 120.0° |
| C14 | C13 | C12 | N11 | 168.8° | 180.0° |
| C14 | C13 | C12 | C17 | 50.3° | 60.0° |
| C13 | C14 | C15 | C16 | 54.6° | 60.0° |
| C14 | C13 | C12 | H6 | 72.1° | 60.0° |
| C14 | C13 | H7 | H8 | 118.8° | 120.0° |
| C13 | C14 | H9 | H10 | 118.9° | 120.0° |
| C13 | C14 | C15 | H11 | 174.9° | 180.0° |
| C13 | C14 | C15 | H12 | 65.7° | 60.0° |
| C12 | C13 | C14 | C15 | 51.5° | 60.0° |
| C13 | C12 | N11 | C17 | 122.3° | 120.0° |
| C13 | C12 | N11 | H6 | 118.1° | 120.0° |
| C13 | C12 | N11 | S10 | 138.0° | 95.0° |
| C13 | C12 | C17 | H6 | 122.5° | 120.0° |
| C13 | C12 | C17 | C16 | 51.3° | 60.0° |
| C13 | C12 | N11 | H5 | 100.7° | 85.0° |
| C12 | C13 | H7 | H8 | 118.8° | 120.0° |
| C12 | C13 | C14 | H9 | 68.9° | 60.0° |
| C12 | C13 | C14 | H10 | 171.8° | 180.0° |
| C13 | C12 | C17 | H15 | 68.9° | 60.0° |
| C13 | C12 | C17 | H16 | 171.6° | 180.0° |
| C08 | C04 | C03 | C28 | 179.8° | 179.7° |
| C08 | C04 | C03 | O02 | 0.1° | 0.0° |
| C04 | C08 | N09 | S10 | 172.7° | 180.0° |
| C04 | C08 | N09 | H4 | 65.2° | 0.1° |
| C03 | C04 | C08 | N09 | 1.2° | 0.0° |
| C04 | C03 | C28 | O02 | 180.0° | 179.7° |
| C04 | C03 | O02 | C01 | 160.7° | 180.0° |
| C04 | C03 | C28 | H23 | 179.5° | 180.0° |
| C08 | N09 | S10 | N11 | 51.7° | 65.1° |
| C08 | N09 | S10 | O19 | 74.9° | 48.5° |
| C08 | N09 | S10 | H4 | 122.1° | 179.9° |
| C08 | N09 | S10 | O18 | 171.2° | 178.6° |
| C14 | C15 | C16 | H11 | 120.3° | 120.0° |
| C14 | C15 | C16 | H12 | 120.3° | 120.0° |
| C14 | C15 | C16 | C17 | 56.1° | 60.0° |
| C15 | C14 | C13 | H7 | 68.9° | 180.0° |
| C15 | C14 | C13 | H8 | 171.9° | 60.0° |
| C15 | C14 | H9 | H10 | 118.9° | 120.0° |
| C14 | C15 | H11 | H12 | 119.1° | 119.9° |
| C14 | C15 | C16 | H13 | 64.3° | 60.0° |
| C14 | C15 | C16 | H14 | 176.4° | 180.0° |
| C28 | C03 | O02 | C01 | 19.3° | 0.3° |
| C12 | N11 | S10 | H5 | 121.3° | 180.0° |
| C12 | N11 | S10 | O19 | 174.7° | 178.5° |
| N11 | C12 | C17 | H6 | 120.5° | 120.0° |
| C12 | N11 | S10 | N09 | 57.8° | 65.0° |
| C12 | N11 | S10 | O18 | 59.3° | 48.5° |
| N11 | C12 | C17 | C16 | 168.3° | 180.0° |
| N11 | C12 | C13 | H7 | 48.4° | 60.0° |
| N11 | C12 | C13 | H8 | 70.8° | 60.0° |
| N11 | C12 | C17 | H15 | 48.0° | 60.1° |
| N11 | C12 | C17 | H16 | 71.4° | 60.0° |
| N11 | S10 | O19 | N09 | 127.4° | 114.1° |
| N11 | S10 | O19 | O18 | 118.4° | 123.1° |
| S10 | N11 | C12 | C17 | 99.7° | 145.0° |
| N11 | S10 | N09 | O18 | 119.6° | 113.5° |
| N11 | S10 | N09 | H4 | 173.7° | 115.0° |
| S10 | N11 | C12 | H6 | 19.8° | 25.0° |
| O19 | S10 | N09 | O18 | 113.9° | 132.9° |
| O19 | S10 | N09 | H4 | 47.2° | 131.4° |
| O19 | S10 | N11 | H5 | 53.4° | 1.5° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | C28 | H23 | 0.6° | 0.3° |
| C12 | C17 | C16 | C15 | 53.6° | 60.0° |
| C12 | C17 | C16 | H15 | 120.3° | 120.0° |
| C12 | C17 | C16 | H16 | 120.3° | 120.0° |
| C17 | C12 | N11 | H5 | 21.6° | 35.0° |
| C17 | C12 | C13 | H7 | 70.1° | 180.0° |
| C17 | C12 | C13 | H8 | 170.7° | 60.0° |
| C12 | C17 | C16 | H13 | 66.7° | 60.0° |
| C12 | C17 | C16 | H14 | 173.9° | 180.0° |
| C12 | C17 | H15 | H16 | 119.2° | 120.1° |
| N09 | S10 | N11 | H5 | 179.2° | 115.0° |
| C15 | C16 | C17 | H13 | 120.3° | 120.0° |
| C15 | C16 | C17 | H14 | 120.3° | 120.0° |
| C16 | C15 | C14 | H9 | 65.7° | 60.0° |
| C16 | C15 | C14 | H10 | 175.0° | 180.0° |
| C16 | C15 | H11 | H12 | 119.0° | 120.1° |
| C15 | C16 | H13 | H14 | 119.0° | 120.0° |
| C15 | C16 | C17 | H15 | 66.6° | 60.0° |
| C15 | C16 | C17 | H16 | 173.9° | 180.0° |
| O18 | S10 | N09 | H4 | 66.7° | 1.5° |
| O18 | S10 | N11 | H5 | 62.0° | 131.5° |
| C16 | C17 | C12 | H6 | 71.2° | 60.0° |
| C17 | C16 | C15 | H11 | 176.4° | 180.0° |
| C17 | C16 | C15 | H12 | 64.3° | 60.0° |
| C17 | C16 | H13 | H14 | 119.0° | 120.0° |
| C16 | C17 | H15 | H16 | 119.2° | 120.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | N11 | C12 | H6 | 141.2° | 155.0° |
| H6 | C12 | C13 | H7 | 167.5° | 60.0° |
| H6 | C12 | C13 | H8 | 48.3° | 180.0° |
| H6 | C12 | C17 | H15 | 168.6° | 180.0° |
| H6 | C12 | C17 | H16 | 49.1° | 60.0° |
| H7 | C13 | C14 | H9 | 170.7° | 60.0° |
| H7 | C13 | C14 | H10 | 51.4° | 60.0° |
| H8 | C13 | C14 | H9 | 51.5° | 180.0° |
| H8 | C13 | C14 | H10 | 67.8° | 60.0° |
| H9 | C14 | C15 | H11 | 54.6° | 60.0° |
| H9 | C14 | C15 | H12 | 174.0° | 180.0° |
| H10 | C14 | C15 | H11 | 64.7° | 60.0° |
| H10 | C14 | C15 | H12 | 54.7° | 59.9° |
| H11 | C15 | C16 | H13 | 56.0° | 60.0° |
| H11 | C15 | C16 | H14 | 63.3° | 60.1° |
| H12 | C15 | C16 | H13 | 175.4° | 180.0° |
| H12 | C15 | C16 | H14 | 56.1° | 59.9° |
| H13 | C16 | C17 | H15 | 173.0° | 180.0° |
| H13 | C16 | C17 | H16 | 53.6° | 60.0° |
| H14 | C16 | C17 | H15 | 53.7° | 60.0° |
| H14 | C16 | C17 | H16 | 65.8° | 60.0° |
| H20 | C24 | C25 | H21 | 0.0° | 0.2° |
| H21 | C25 | C26 | H22 | 0.3° | 0.2° |
