A1CSM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C10 | sing | 1.48Å | 1.49Å | |
| C3 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | F33 | sing | 1.35Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O7 | C8 | sing | 1.43Å | 1.42Å | |
| N9 | C10 | sing | 1.35Å | 1.34Å | |
| N9 | C11 | sing | 1.46Å | 1.46Å | |
| C10 | O32 | doub | 1.22Å | 1.24Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N18 | sing | 1.40Å | 1.42Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| N18 | N22 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.46Å | 1.47Å | |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | N23 | sing | 1.39Å | 1.39Å | |
| C21 | N22 | doub | 1.31Å | 1.33Å | Aromatic |
| C21 | C27 | sing | 1.51Å | 1.50Å | |
| C24 | N25 | sing | 1.35Å | 1.32Å | |
| C24 | O26 | doub | 1.22Å | 1.24Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C27 | C34 | sing | 1.53Å | 1.52Å | |
| C28 | F29 | sing | 1.40Å | 1.30Å | |
| C28 | F30 | sing | 1.40Å | 1.32Å | |
| C28 | F31 | sing | 1.40Å | 1.33Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| N23 | H14 | sing | 0.97Å | 1.00Å | |
| N23 | H15 | sing | 0.97Å | 1.00Å | |
| N25 | H16 | sing | 0.97Å | 1.00Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C34 | H20 | sing | 1.09Å | 1.10Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.3° | 119.7° |
| C2 | C1 | O7 | 116.8° | 120.1° |
| C1 | C2 | C3 | 118.7° | 119.7° |
| C1 | C2 | C10 | 125.1° | 120.2° |
| C6 | C1 | O7 | 122.9° | 120.1° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | H3 | 119.9° | 120.0° |
| C1 | O7 | C8 | 118.7° | 117.0° |
| C3 | C2 | C10 | 116.2° | 120.1° |
| C2 | C3 | C4 | 119.0° | 119.9° |
| C2 | C3 | H1 | 120.5° | 120.1° |
| C2 | C10 | N9 | 117.9° | 120.0° |
| C2 | C10 | O32 | 120.3° | 120.0° |
| C3 | C4 | C5 | 123.1° | 120.3° |
| C3 | C4 | F33 | 117.4° | 119.9° |
| C4 | C3 | H1 | 120.5° | 120.1° |
| C5 | C4 | F33 | 119.4° | 119.9° |
| C4 | C5 | C6 | 118.7° | 120.4° |
| C4 | C5 | H2 | 120.6° | 119.8° |
| C6 | C5 | H2 | 120.6° | 119.9° |
| C5 | C6 | H3 | 120.0° | 119.9° |
| O7 | C8 | H4 | 109.5° | 109.4° |
| O7 | C8 | H5 | 109.5° | 109.5° |
| O7 | C8 | H6 | 109.4° | 109.5° |
| C10 | N9 | C11 | 120.9° | 120.0° |
| N9 | C10 | O32 | 121.8° | 120.0° |
| C10 | N9 | H7 | 119.6° | 120.0° |
| N9 | C11 | C12 | 114.8° | 109.5° |
| C11 | N9 | H7 | 119.6° | 120.0° |
| N9 | C11 | H8 | 108.1° | 109.5° |
| N9 | C11 | H9 | 108.1° | 109.5° |
| C11 | C12 | C13 | 119.3° | 119.9° |
| C11 | C12 | C17 | 121.9° | 119.9° |
| C12 | C11 | H8 | 108.1° | 109.5° |
| C12 | C11 | H9 | 108.1° | 109.4° |
| C13 | C12 | C17 | 118.8° | 120.2° |
| C12 | C13 | C14 | 121.3° | 120.0° |
| C12 | C13 | H10 | 119.4° | 120.0° |
| C12 | C17 | C16 | 121.2° | 120.0° |
| C12 | C17 | H13 | 119.4° | 120.0° |
| C13 | C14 | C15 | 119.4° | 119.9° |
| C14 | C13 | H10 | 119.4° | 120.0° |
| C13 | C14 | H11 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.6° | 119.9° |
| C14 | C15 | N18 | 119.6° | 120.1° |
| C15 | C14 | H11 | 120.3° | 120.1° |
| C16 | C15 | N18 | 119.5° | 120.1° |
| C15 | C16 | C17 | 118.5° | 119.9° |
| C15 | C16 | H12 | 120.7° | 120.1° |
| C15 | N18 | C19 | 131.5° | 126.1° |
| C15 | N18 | N22 | 117.8° | 126.2° |
| C17 | C16 | H12 | 120.8° | 120.0° |
| C16 | C17 | H13 | 119.4° | 120.0° |
| C19 | N18 | N22 | 109.4° | 107.7° |
| N18 | C19 | C20 | 106.7° | 106.8° |
| N18 | C19 | C24 | 127.9° | 126.6° |
| N18 | N22 | C21 | 107.4° | 109.1° |
| C20 | C19 | C24 | 124.8° | 126.6° |
| C19 | C20 | C21 | 106.2° | 107.4° |
| C19 | C20 | N23 | 127.7° | 126.3° |
| C19 | C24 | N25 | 119.1° | 120.0° |
| C19 | C24 | O26 | 119.9° | 120.0° |
| C21 | C20 | N23 | 126.0° | 126.3° |
| C20 | C21 | N22 | 110.1° | 108.9° |
| C20 | C21 | C27 | 126.2° | 125.6° |
| C20 | N23 | H14 | 109.5° | 120.0° |
| C20 | N23 | H15 | 109.5° | 119.9° |
| N22 | C21 | C27 | 123.7° | 125.5° |
| C21 | C27 | C28 | 110.7° | 109.5° |
| C21 | C27 | C34 | 110.8° | 109.5° |
| C21 | C27 | H18 | 108.0° | 109.4° |
| N25 | C24 | O26 | 121.0° | 120.0° |
| C24 | N25 | H16 | 120.0° | 120.0° |
| C24 | N25 | H17 | 120.0° | 120.0° |
| C28 | C27 | C34 | 111.7° | 109.5° |
| C27 | C28 | F29 | 112.6° | 109.5° |
| C27 | C28 | F30 | 112.7° | 109.4° |
| C27 | C28 | F31 | 111.1° | 109.5° |
| C28 | C27 | H18 | 107.9° | 109.5° |
| C34 | C27 | H18 | 107.7° | 109.5° |
| C27 | C34 | H19 | 109.5° | 109.5° |
| C27 | C34 | H20 | 109.5° | 109.5° |
| C27 | C34 | H21 | 109.5° | 109.4° |
| F29 | C28 | F30 | 104.7° | 109.5° |
| F29 | C28 | F31 | 107.1° | 109.5° |
| F30 | C28 | F31 | 108.2° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H14 | N23 | H15 | 109.5° | 120.0° |
| H16 | N25 | H17 | 120.0° | 120.0° |
| H19 | C34 | H20 | 109.4° | 109.5° |
| H19 | C34 | H21 | 109.5° | 109.5° |
| H20 | C34 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 178.8° | 179.7° |
| C1 | C2 | C3 | C10 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 2.3° | 0.1° |
| C2 | C1 | O7 | C8 | 179.7° | 180.0° |
| C1 | C2 | C10 | N9 | 12.7° | 180.0° |
| C1 | C2 | C10 | O32 | 169.4° | 0.0° |
| C1 | C2 | C3 | H1 | 179.8° | 180.0° |
| C2 | C1 | C6 | H3 | 177.8° | 180.0° |
| C6 | C1 | C2 | C3 | 2.5° | 0.0° |
| C6 | C1 | C2 | C10 | 178.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C1 | O7 | C8 | 0.9° | 0.3° |
| C1 | C6 | C5 | H2 | 179.8° | 179.9° |
| O7 | C1 | C2 | C3 | 178.7° | 179.7° |
| O7 | C1 | C2 | C10 | 0.2° | 0.3° |
| O7 | C1 | C6 | C5 | 179.0° | 179.7° |
| O7 | C1 | C6 | H3 | 1.0° | 0.4° |
| C1 | O7 | C8 | H4 | 180.0° | 180.0° |
| C1 | O7 | C8 | H5 | 60.0° | 60.0° |
| C1 | O7 | C8 | H6 | 60.0° | 60.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.3° | 0.0° |
| C2 | C3 | C4 | F33 | 179.2° | 180.0° |
| C3 | C2 | C10 | N9 | 168.4° | 0.1° |
| C3 | C2 | C10 | O32 | 9.5° | 180.0° |
| C10 | C2 | C3 | C4 | 179.2° | 180.0° |
| C2 | C10 | N9 | O32 | 177.9° | 179.9° |
| C2 | C10 | N9 | C11 | 177.5° | 180.0° |
| C10 | C2 | C3 | H1 | 0.8° | 0.1° |
| C2 | C10 | N9 | H7 | 2.5° | 0.0° |
| C3 | C4 | C5 | F33 | 176.8° | 180.0° |
| C3 | C4 | C5 | C6 | 2.6° | 0.1° |
| C3 | C4 | C5 | H2 | 177.5° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 177.6° | 179.9° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| F33 | C4 | C5 | C6 | 179.3° | 180.0° |
| F33 | C4 | C3 | H1 | 0.8° | 0.0° |
| F33 | C4 | C5 | H2 | 0.7° | 0.0° |
| O7 | C8 | H4 | H5 | 120.0° | 120.0° |
| O7 | C8 | H4 | H6 | 120.0° | 119.9° |
| O7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C10 | N9 | C11 | H7 | 180.0° | 180.0° |
| C10 | N9 | C11 | C12 | 121.1° | 180.0° |
| C10 | N9 | C11 | H8 | 0.3° | 60.0° |
| C10 | N9 | C11 | H9 | 118.1° | 60.0° |
| C11 | N9 | C10 | O32 | 0.4° | 0.1° |
| N9 | C11 | C12 | H8 | 120.8° | 120.0° |
| N9 | C11 | C12 | H9 | 120.8° | 120.1° |
| N9 | C11 | C12 | C13 | 44.2° | 90.0° |
| N9 | C11 | C12 | C17 | 136.3° | 90.3° |
| N9 | C11 | H8 | H9 | 117.6° | 120.1° |
| O32 | C10 | N9 | H7 | 179.6° | 180.0° |
| C11 | C12 | C13 | C17 | 179.5° | 179.8° |
| C11 | C12 | C13 | C14 | 179.0° | 180.0° |
| C11 | C12 | C17 | C16 | 177.4° | 179.7° |
| C12 | C11 | N9 | H7 | 58.9° | 0.0° |
| C12 | C11 | H8 | H9 | 117.6° | 120.0° |
| C11 | C12 | C13 | H10 | 1.0° | 0.0° |
| C11 | C12 | C17 | H13 | 2.6° | 0.0° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C13 | C12 | C17 | C16 | 2.1° | 0.5° |
| C13 | C12 | C11 | H8 | 76.6° | 30.0° |
| C13 | C12 | C11 | H9 | 165.0° | 150.0° |
| C12 | C13 | C14 | H11 | 179.2° | 180.0° |
| C13 | C12 | C17 | H13 | 177.9° | 179.8° |
| C17 | C12 | C13 | C14 | 0.5° | 0.3° |
| C12 | C17 | C16 | C15 | 3.9° | 0.5° |
| C12 | C17 | C16 | H13 | 180.0° | 179.7° |
| C17 | C12 | C11 | H8 | 102.9° | 149.7° |
| C17 | C12 | C11 | H9 | 15.5° | 29.8° |
| C17 | C12 | C13 | H10 | 179.5° | 179.8° |
| C12 | C17 | C16 | H12 | 176.1° | 179.8° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.6° | 0.0° |
| C13 | C14 | C15 | N18 | 176.1° | 180.0° |
| C14 | C15 | C16 | N18 | 173.4° | 179.9° |
| C14 | C15 | C16 | C17 | 4.1° | 0.3° |
| C14 | C15 | N18 | C19 | 136.3° | 42.2° |
| C14 | C15 | N18 | N22 | 58.0° | 138.2° |
| C15 | C14 | C13 | H10 | 179.2° | 180.0° |
| C14 | C15 | C16 | H12 | 175.8° | 180.0° |
| C15 | C16 | C17 | H12 | 180.0° | 179.7° |
| C16 | C15 | N18 | C19 | 50.2° | 137.9° |
| C16 | C15 | N18 | N22 | 115.5° | 41.8° |
| C16 | C15 | C14 | H11 | 177.4° | 180.0° |
| C15 | C16 | C17 | H13 | 176.1° | 179.8° |
| N18 | C15 | C16 | C17 | 177.6° | 179.8° |
| C15 | N18 | C19 | N22 | 166.6° | 179.7° |
| C15 | N18 | C19 | C20 | 170.4° | 179.9° |
| C15 | N18 | C19 | C24 | 18.3° | 0.1° |
| C15 | N18 | N22 | C21 | 173.3° | 179.9° |
| N18 | C15 | C14 | H11 | 3.9° | 0.1° |
| N18 | C15 | C16 | H12 | 2.4° | 0.1° |
| N18 | C19 | C20 | C24 | 171.6° | 180.0° |
| N18 | C19 | C20 | C21 | 1.5° | 0.0° |
| N18 | C19 | C20 | N23 | 174.5° | 179.9° |
| C19 | N18 | N22 | C21 | 4.6° | 0.4° |
| N18 | C19 | C24 | N25 | 10.2° | 84.7° |
| N18 | C19 | C24 | O26 | 172.1° | 95.3° |
| N22 | N18 | C19 | C20 | 3.8° | 0.2° |
| N22 | N18 | C19 | C24 | 175.0° | 179.8° |
| N18 | N22 | C21 | C20 | 3.6° | 0.4° |
| N18 | N22 | C21 | C27 | 176.5° | 179.8° |
| C19 | C20 | C21 | N23 | 176.1° | 179.9° |
| C19 | C20 | C21 | N22 | 1.3° | 0.3° |
| C19 | C20 | C21 | C27 | 178.8° | 180.0° |
| C20 | C19 | C24 | N25 | 159.6° | 95.3° |
| C20 | C19 | C24 | O26 | 18.1° | 84.7° |
| C19 | C20 | N23 | H14 | 180.0° | 0.1° |
| C19 | C20 | N23 | H15 | 60.0° | 180.0° |
| C24 | C19 | C20 | C21 | 173.1° | 180.0° |
| C24 | C19 | C20 | N23 | 2.9° | 0.1° |
| C19 | C24 | N25 | O26 | 177.7° | 180.0° |
| C19 | C24 | N25 | H16 | 177.7° | 4.9° |
| C19 | C24 | N25 | H17 | 2.3° | 175.1° |
| C20 | C21 | N22 | C27 | 179.9° | 179.7° |
| C20 | C21 | C27 | C28 | 105.9° | 120.0° |
| C20 | C21 | C27 | C34 | 129.7° | 120.0° |
| C21 | C20 | N23 | H14 | 4.7° | 180.0° |
| C21 | C20 | N23 | H15 | 124.7° | 0.1° |
| C20 | C21 | C27 | H18 | 11.9° | 0.0° |
| N23 | C20 | C21 | N22 | 177.5° | 179.8° |
| N23 | C20 | C21 | C27 | 2.6° | 0.0° |
| C20 | N23 | H14 | H15 | 120.0° | 179.9° |
| N22 | C21 | C27 | C28 | 74.0° | 60.3° |
| N22 | C21 | C27 | C34 | 50.4° | 59.7° |
| N22 | C21 | C27 | H18 | 168.2° | 179.7° |
| C21 | C27 | C28 | C34 | 123.9° | 120.0° |
| C21 | C27 | C28 | H18 | 117.9° | 120.0° |
| C21 | C27 | C34 | H18 | 117.9° | 119.9° |
| C21 | C27 | C28 | F29 | 65.4° | 60.0° |
| C21 | C27 | C28 | F30 | 176.5° | 180.0° |
| C21 | C27 | C28 | F31 | 54.8° | 60.0° |
| C21 | C27 | C34 | H19 | 180.0° | 179.9° |
| C21 | C27 | C34 | H20 | 60.0° | 59.9° |
| C21 | C27 | C34 | H21 | 60.0° | 60.0° |
| C24 | N25 | H16 | H17 | 180.0° | 179.9° |
| O26 | C24 | N25 | H16 | 0.0° | 175.1° |
| O26 | C24 | N25 | H17 | 180.0° | 4.9° |
| C28 | C27 | C34 | H18 | 118.3° | 120.1° |
| C27 | C28 | F29 | F30 | 122.8° | 119.9° |
| C27 | C28 | F29 | F31 | 122.4° | 120.0° |
| C27 | C28 | F30 | F31 | 123.3° | 120.0° |
| C28 | C27 | C34 | H19 | 56.2° | 60.0° |
| C28 | C27 | C34 | H20 | 176.1° | 179.9° |
| C28 | C27 | C34 | H21 | 63.9° | 60.0° |
| C34 | C27 | C28 | F29 | 58.5° | 180.0° |
| C34 | C27 | C28 | F30 | 59.7° | 60.0° |
| C34 | C27 | C28 | F31 | 178.7° | 60.0° |
| C27 | C34 | H19 | H20 | 120.0° | 120.0° |
| C27 | C34 | H19 | H21 | 120.0° | 120.0° |
| C27 | C34 | H20 | H21 | 120.0° | 120.0° |
| F29 | C28 | F30 | F31 | 114.0° | 120.0° |
| F29 | C28 | C27 | H18 | 176.7° | 60.0° |
| F30 | C28 | C27 | H18 | 58.5° | 60.0° |
| F31 | C28 | C27 | H18 | 63.2° | 180.0° |
| H2 | C5 | C6 | H3 | 0.2° | 0.0° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | N9 | C11 | H8 | 179.7° | 120.0° |
| H7 | N9 | C11 | H9 | 61.9° | 120.0° |
| H10 | C13 | C14 | H11 | 0.8° | 0.1° |
| H12 | C16 | C17 | H13 | 3.9° | 0.1° |
| H18 | C27 | C34 | H19 | 62.1° | 60.0° |
| H18 | C27 | C34 | H20 | 57.9° | 60.0° |
| H18 | C27 | C34 | H21 | 177.9° | 179.9° |
| H19 | C34 | H20 | H21 | 120.0° | 120.0° |
