A1CQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| N1 | C2 | doub | 1.30Å | 1.38Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C22 | sing | 1.46Å | 1.44Å | Aromatic |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| N2 | C11 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C22 | C11 | doub | 1.41Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C21 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| N3 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C14 | doub | 1.22Å | 1.23Å | |
| C14 | N4 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C16 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| N5 | C19 | sing | 1.32Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 120.7° | 126.2° |
| C1 | C2 | C22 | 130.4° | 126.3° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | N1 | N2 | 105.9° | 110.1° |
| N1 | C2 | C22 | 108.9° | 107.6° |
| N1 | N2 | C3 | 122.4° | 125.4° |
| N1 | N2 | C11 | 111.4° | 109.4° |
| C2 | C22 | C11 | 106.1° | 106.5° |
| C2 | C22 | C21 | 138.5° | 134.1° |
| C3 | N2 | C11 | 126.1° | 125.3° |
| N2 | C3 | C4 | 107.3° | 109.5° |
| N2 | C3 | H4 | 110.0° | 109.5° |
| N2 | C3 | H5 | 110.0° | 109.4° |
| N2 | C11 | C22 | 107.7° | 106.5° |
| N2 | C11 | N3 | 126.3° | 133.3° |
| C3 | C4 | C5 | 120.3° | 109.5° |
| C4 | C3 | H4 | 110.0° | 109.4° |
| C4 | C3 | H5 | 110.0° | 109.5° |
| C3 | C4 | H6 | 106.7° | 109.4° |
| C3 | C4 | H7 | 106.7° | 109.5° |
| C11 | C22 | C21 | 115.4° | 119.5° |
| C22 | C11 | N3 | 126.0° | 120.2° |
| C22 | C21 | C13 | 120.4° | 117.9° |
| C22 | C21 | H21 | 119.8° | 121.0° |
| C11 | N3 | C12 | 116.5° | 121.9° |
| C21 | C13 | C12 | 117.8° | 119.2° |
| C21 | C13 | C14 | 124.1° | 120.4° |
| C13 | C21 | H21 | 119.8° | 121.0° |
| C9 | C10 | C5 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.6° | 120.0° |
| C9 | C10 | H12 | 120.1° | 120.0° |
| C10 | C9 | H11 | 119.7° | 120.0° |
| C10 | C5 | C4 | 121.6° | 120.0° |
| C10 | C5 | C6 | 119.1° | 120.1° |
| C5 | C10 | H12 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C5 | C4 | H6 | 106.7° | 109.5° |
| C5 | C4 | H7 | 106.7° | 109.5° |
| N3 | C12 | C13 | 123.9° | 121.4° |
| N3 | C12 | H13 | 118.1° | 119.3° |
| C9 | C8 | C7 | 119.8° | 120.0° |
| C9 | C8 | H10 | 120.1° | 120.0° |
| C8 | C9 | H11 | 119.7° | 120.0° |
| C12 | C13 | C14 | 118.1° | 120.4° |
| C13 | C12 | H13 | 118.1° | 119.3° |
| C13 | C14 | O1 | 119.8° | 120.0° |
| C13 | C14 | N4 | 119.6° | 120.0° |
| C5 | C6 | C7 | 121.0° | 119.9° |
| C5 | C6 | H8 | 119.5° | 120.0° |
| O1 | C14 | N4 | 120.6° | 120.0° |
| C14 | N4 | C15 | 122.5° | 120.0° |
| C14 | N4 | H14 | 118.7° | 120.0° |
| C8 | C7 | C6 | 119.6° | 120.0° |
| C8 | C7 | H9 | 120.2° | 120.0° |
| C7 | C8 | H10 | 120.1° | 120.1° |
| C7 | C6 | H8 | 119.5° | 120.0° |
| C6 | C7 | H9 | 120.2° | 120.0° |
| N4 | C15 | C16 | 113.5° | 109.5° |
| C15 | N4 | H14 | 118.8° | 120.0° |
| N4 | C15 | H15 | 108.5° | 109.5° |
| N4 | C15 | H16 | 108.5° | 109.5° |
| C15 | C16 | C17 | 122.7° | 120.4° |
| C15 | C16 | C20 | 116.8° | 120.4° |
| C16 | C15 | H15 | 108.5° | 109.5° |
| C16 | C15 | H16 | 108.4° | 109.4° |
| C17 | C16 | C20 | 119.9° | 119.1° |
| C16 | C17 | C18 | 120.4° | 118.4° |
| C16 | C17 | H17 | 119.8° | 120.8° |
| C16 | C20 | N5 | 124.8° | 120.8° |
| C16 | C20 | H20 | 117.6° | 119.6° |
| C17 | C18 | C19 | 115.9° | 119.2° |
| C18 | C17 | H17 | 119.8° | 120.8° |
| C17 | C18 | H18 | 122.0° | 120.4° |
| C20 | N5 | C19 | 114.4° | 121.7° |
| N5 | C20 | H20 | 117.6° | 119.6° |
| C18 | C19 | N5 | 124.3° | 120.8° |
| C18 | C19 | H19 | 117.9° | 119.6° |
| C19 | C18 | H18 | 122.0° | 120.4° |
| N5 | C19 | H19 | 117.8° | 119.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C22 | 179.9° | 180.0° |
| C1 | C2 | N1 | N2 | 179.9° | 180.0° |
| C1 | C2 | C22 | C11 | 179.6° | 180.0° |
| C1 | C2 | C22 | C21 | 1.2° | 0.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | N1 | N2 | C3 | 176.0° | 180.0° |
| C2 | N1 | N2 | C11 | 0.7° | 0.0° |
| N1 | C2 | C22 | C11 | 0.4° | 0.0° |
| N1 | C2 | C22 | C21 | 178.8° | 180.0° |
| N1 | C2 | C1 | H2 | 0.0° | 90.1° |
| N1 | C2 | C1 | H3 | 120.0° | 30.0° |
| N1 | C2 | C1 | H1 | 120.0° | 150.0° |
| N2 | N1 | C2 | C22 | 0.2° | 0.0° |
| N1 | N2 | C3 | C11 | 174.7° | 179.9° |
| N1 | N2 | C3 | C4 | 70.1° | 90.0° |
| N1 | N2 | C11 | C22 | 0.9° | 0.0° |
| N1 | N2 | C11 | N3 | 178.9° | 180.0° |
| N1 | N2 | C3 | H4 | 170.2° | 150.1° |
| N1 | N2 | C3 | H5 | 49.6° | 30.0° |
| C2 | C22 | C11 | N2 | 0.8° | 0.0° |
| C2 | C22 | C11 | C21 | 178.8° | 180.0° |
| C2 | C22 | C11 | N3 | 179.1° | 180.0° |
| C2 | C22 | C21 | C13 | 177.3° | 180.0° |
| C2 | C22 | C21 | H21 | 2.7° | 0.3° |
| C22 | C2 | C1 | H2 | 179.9° | 89.9° |
| C22 | C2 | C1 | H3 | 60.1° | 150.0° |
| C22 | C2 | C1 | H1 | 59.9° | 30.0° |
| N2 | C3 | C4 | H4 | 119.6° | 120.0° |
| N2 | C3 | C4 | H5 | 119.7° | 120.0° |
| C3 | N2 | C11 | C22 | 176.1° | 180.0° |
| C3 | N2 | C11 | N3 | 3.8° | 0.1° |
| N2 | C3 | C4 | C5 | 168.3° | 180.0° |
| N2 | C3 | H4 | H5 | 121.0° | 120.0° |
| N2 | C3 | C4 | H6 | 70.2° | 60.0° |
| N2 | C3 | C4 | H7 | 46.8° | 60.0° |
| C11 | N2 | C3 | C4 | 104.6° | 90.0° |
| N2 | C11 | C22 | N3 | 179.9° | 180.0° |
| N2 | C11 | C22 | C21 | 179.6° | 179.9° |
| N2 | C11 | N3 | C12 | 177.8° | 179.7° |
| C11 | N2 | C3 | H4 | 15.1° | 30.0° |
| C11 | N2 | C3 | H5 | 135.8° | 150.0° |
| C3 | C4 | C5 | C10 | 66.3° | 90.0° |
| C3 | C4 | C5 | H6 | 121.5° | 120.0° |
| C3 | C4 | C5 | H7 | 121.5° | 120.0° |
| C3 | C4 | C5 | C6 | 115.9° | 90.0° |
| C4 | C3 | H4 | H5 | 121.0° | 120.0° |
| C3 | C4 | H6 | H7 | 115.1° | 120.0° |
| C11 | C22 | C21 | C13 | 1.0° | 0.1° |
| C22 | C11 | N3 | C12 | 2.0° | 0.3° |
| C11 | C22 | C21 | H21 | 179.0° | 179.7° |
| C21 | C22 | C11 | N3 | 0.3° | 0.0° |
| C22 | C21 | C13 | H21 | 180.0° | 179.7° |
| C22 | C21 | C13 | C12 | 0.4° | 0.3° |
| C22 | C21 | C13 | C14 | 177.9° | 179.7° |
| C11 | N3 | C12 | C13 | 2.6° | 0.6° |
| C11 | N3 | C12 | H13 | 177.4° | 180.0° |
| C21 | C13 | C12 | N3 | 1.5° | 0.6° |
| C21 | C13 | C12 | C14 | 178.4° | 180.0° |
| C21 | C13 | C14 | O1 | 124.5° | 0.1° |
| C21 | C13 | C14 | N4 | 55.3° | 180.0° |
| C21 | C13 | C12 | H13 | 178.5° | 180.0° |
| C9 | C10 | C5 | H12 | 180.0° | 179.6° |
| C9 | C10 | C5 | C4 | 178.4° | 180.0° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 0.6° | 0.0° |
| C10 | C9 | C8 | C7 | 2.3° | 0.0° |
| C10 | C9 | C8 | H10 | 177.7° | 179.9° |
| C10 | C5 | C4 | C6 | 177.8° | 180.0° |
| C5 | C10 | C9 | C8 | 2.6° | 0.1° |
| C10 | C5 | C6 | C7 | 1.6° | 0.0° |
| C10 | C5 | C4 | H6 | 55.2° | 29.9° |
| C10 | C5 | C4 | H7 | 172.2° | 150.0° |
| C10 | C5 | C6 | H8 | 178.4° | 179.9° |
| C5 | C10 | C9 | H11 | 177.4° | 179.9° |
| C4 | C5 | C6 | C7 | 176.2° | 180.0° |
| C4 | C5 | C10 | H12 | 1.6° | 0.4° |
| C5 | C4 | C3 | H4 | 48.6° | 60.0° |
| C5 | C4 | C3 | H5 | 72.1° | 60.0° |
| C5 | C4 | H6 | H7 | 115.1° | 120.0° |
| C4 | C5 | C6 | H8 | 3.8° | 0.0° |
| N3 | C12 | C13 | H13 | 180.0° | 179.4° |
| N3 | C12 | C13 | C14 | 179.9° | 179.4° |
| C9 | C8 | C7 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | C10 | H12 | 177.4° | 179.7° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | O1 | 57.2° | 180.0° |
| C12 | C13 | C14 | N4 | 123.0° | 0.0° |
| C12 | C13 | C21 | H21 | 179.5° | 180.0° |
| C13 | C14 | O1 | N4 | 179.8° | 180.0° |
| C13 | C14 | N4 | C15 | 178.5° | 180.0° |
| C14 | C13 | C21 | H21 | 2.2° | 0.0° |
| C14 | C13 | C12 | H13 | 0.1° | 0.0° |
| C13 | C14 | N4 | H14 | 1.6° | 0.0° |
| C5 | C6 | C7 | C8 | 1.9° | 0.1° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C6 | C5 | C10 | H12 | 179.4° | 179.7° |
| C6 | C5 | C4 | H6 | 122.6° | 150.0° |
| C6 | C5 | C4 | H7 | 5.6° | 30.0° |
| C5 | C6 | C7 | H9 | 178.1° | 180.0° |
| O1 | C14 | N4 | C15 | 1.8° | 0.0° |
| O1 | C14 | N4 | H14 | 178.2° | 180.0° |
| C14 | N4 | C15 | H14 | 180.0° | 180.0° |
| C14 | N4 | C15 | C16 | 135.7° | 180.0° |
| C14 | N4 | C15 | H15 | 103.7° | 60.0° |
| C14 | N4 | C15 | H16 | 15.1° | 60.1° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | H8 | 178.1° | 180.0° |
| C7 | C8 | C9 | H11 | 177.7° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| N4 | C15 | C16 | H15 | 120.6° | 120.1° |
| N4 | C15 | C16 | H16 | 120.6° | 120.0° |
| N4 | C15 | C16 | C17 | 135.4° | 90.0° |
| N4 | C15 | C16 | C20 | 35.6° | 90.0° |
| N4 | C15 | H15 | H16 | 118.2° | 120.0° |
| C15 | C16 | C17 | C20 | 170.8° | 180.0° |
| C15 | C16 | C17 | C18 | 173.1° | 180.0° |
| C15 | C16 | C20 | N5 | 174.7° | 180.0° |
| C15 | C16 | C20 | H20 | 5.3° | 0.3° |
| C15 | C16 | C17 | H17 | 6.9° | 0.2° |
| C16 | C15 | N4 | H14 | 44.3° | 0.0° |
| C16 | C15 | H15 | H16 | 118.2° | 120.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | C20 | N5 | 3.4° | 0.0° |
| C16 | C17 | C18 | C19 | 2.4° | 0.2° |
| C17 | C16 | C20 | H20 | 176.6° | 179.7° |
| C17 | C16 | C15 | H15 | 14.8° | 150.0° |
| C17 | C16 | C15 | H16 | 104.0° | 30.0° |
| C16 | C17 | C18 | H18 | 177.6° | 179.8° |
| C20 | C16 | C17 | C18 | 2.3° | 0.0° |
| C16 | C20 | N5 | H20 | 180.0° | 179.7° |
| C16 | C20 | N5 | C19 | 0.5° | 0.2° |
| C20 | C16 | C17 | H17 | 177.7° | 179.8° |
| C20 | C16 | C15 | H15 | 156.2° | 30.1° |
| C20 | C16 | C15 | H16 | 85.0° | 150.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | N5 | 6.7° | 0.4° |
| C17 | C18 | C19 | H19 | 173.3° | 180.0° |
| C20 | N5 | C19 | C18 | 5.7° | 0.4° |
| C20 | N5 | C19 | H19 | 174.3° | 180.0° |
| C18 | C19 | N5 | H19 | 180.0° | 179.5° |
| C19 | C18 | C17 | H17 | 177.6° | 180.0° |
| C19 | N5 | C20 | H20 | 179.5° | 179.9° |
| N5 | C19 | C18 | H18 | 173.3° | 179.6° |
| H17 | C17 | C18 | H18 | 2.4° | 0.0° |
| H19 | C19 | C18 | H18 | 6.7° | 0.0° |
| H12 | C10 | C9 | H11 | 2.6° | 0.3° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H4 | C3 | C4 | H6 | 170.2° | 180.0° |
| H4 | C3 | C4 | H7 | 72.9° | 60.0° |
| H5 | C3 | C4 | H6 | 49.5° | 60.0° |
| H5 | C3 | C4 | H7 | 166.4° | 180.0° |
| H8 | C6 | C7 | H9 | 1.9° | 0.0° |
| H9 | C7 | C8 | H10 | 0.1° | 0.0° |
| H10 | C8 | C9 | H11 | 2.3° | 0.1° |
| H14 | N4 | C15 | H15 | 76.3° | 120.0° |
| H14 | N4 | C15 | H16 | 164.9° | 120.0° |
