A1ANQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| N | C3 | sing | 1.46Å | 1.46Å | |
| C4 | N | sing | 1.38Å | 1.36Å | |
| C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| C11 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.43Å | 1.43Å | |
| N6 | C12 | trip | 1.14Å | 1.14Å | |
| C7 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | N7 | sing | 1.40Å | 1.42Å | |
| N7 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | O | doub | 1.21Å | 1.25Å | |
| C22 | C21 | sing | 1.51Å | 1.55Å | |
| O1 | C22 | sing | 1.43Å | 1.42Å | |
| C18 | O1 | sing | 1.36Å | 1.38Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N7 | H19 | sing | 0.97Å | 1.00Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.6° | 109.5° |
| C | C1 | C3 | 111.5° | 109.4° |
| C | C1 | H5 | 107.9° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| C1 | C | H4 | 109.4° | 109.5° |
| C2 | C1 | C3 | 111.8° | 109.5° |
| C2 | C1 | H5 | 108.1° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H8 | 109.4° | 109.5° |
| C1 | C3 | N | 108.1° | 109.5° |
| C1 | C3 | C15 | 112.5° | 109.4° |
| C1 | C3 | H | 107.5° | 109.5° |
| C3 | C1 | H5 | 107.8° | 109.5° |
| C3 | N | C4 | 125.6° | 120.0° |
| N | C3 | C15 | 112.0° | 109.5° |
| N | C3 | H | 108.6° | 109.5° |
| C3 | N | H9 | 105.3° | 120.0° |
| N | C4 | N1 | 119.2° | 120.9° |
| N | C4 | C14 | 121.0° | 120.9° |
| C4 | N | H9 | 105.3° | 120.0° |
| C4 | N1 | C5 | 117.4° | 121.1° |
| N1 | C4 | C14 | 119.9° | 118.3° |
| N1 | C5 | N2 | 128.8° | 122.7° |
| N1 | C5 | H10 | 115.6° | 118.7° |
| C5 | N2 | C6 | 112.5° | 120.7° |
| N2 | C5 | H10 | 115.6° | 118.6° |
| N2 | C6 | N3 | 126.0° | 134.0° |
| N2 | C6 | C14 | 125.7° | 118.5° |
| C6 | N3 | C7 | 108.4° | 109.9° |
| N3 | C6 | C14 | 108.2° | 107.4° |
| C6 | N3 | H1 | 125.8° | 125.0° |
| N3 | C7 | C8 | 122.9° | 125.3° |
| N3 | C7 | C13 | 109.3° | 109.4° |
| C7 | N3 | H1 | 125.8° | 125.1° |
| C7 | C8 | C9 | 127.4° | 126.4° |
| C7 | C8 | C11 | 127.6° | 126.4° |
| C8 | C7 | C13 | 127.7° | 125.3° |
| C8 | C9 | N4 | 111.9° | 108.7° |
| C9 | C8 | C11 | 104.8° | 107.2° |
| C8 | C9 | H11 | 124.1° | 125.7° |
| C9 | N4 | N5 | 105.1° | 109.2° |
| N4 | C9 | H11 | 124.0° | 125.6° |
| N4 | N5 | C10 | 119.1° | 126.0° |
| N4 | N5 | C11 | 111.7° | 108.1° |
| C10 | N5 | C11 | 129.2° | 126.0° |
| N5 | C10 | H14 | 109.5° | 109.4° |
| N5 | C10 | H13 | 109.4° | 109.5° |
| N5 | C10 | H12 | 109.4° | 109.4° |
| N5 | C11 | C8 | 106.5° | 106.8° |
| N5 | C11 | C12 | 122.8° | 126.6° |
| C8 | C11 | C12 | 130.5° | 126.6° |
| C11 | C12 | N6 | 177.5° | 180.0° |
| C7 | C13 | C14 | 107.0° | 106.7° |
| C7 | C13 | H15 | 126.5° | 126.6° |
| C13 | C14 | C4 | 137.3° | 134.9° |
| C13 | C14 | C6 | 107.0° | 106.5° |
| C14 | C13 | H15 | 126.5° | 126.7° |
| C4 | C14 | C6 | 115.6° | 118.6° |
| C3 | C15 | C16 | 117.7° | 119.9° |
| C3 | C15 | C20 | 122.6° | 119.9° |
| C15 | C3 | H | 107.9° | 109.5° |
| C15 | C16 | C17 | 121.6° | 120.3° |
| C16 | C15 | C20 | 119.6° | 120.2° |
| C15 | C16 | H16 | 119.2° | 119.9° |
| C16 | C17 | C18 | 119.1° | 119.9° |
| C16 | C17 | H17 | 120.4° | 120.1° |
| C17 | C16 | H16 | 119.2° | 119.8° |
| C17 | C18 | C19 | 121.2° | 119.9° |
| C17 | C18 | O1 | 116.9° | 120.7° |
| C18 | C17 | H17 | 120.5° | 120.1° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C18 | C19 | N7 | 117.7° | 119.3° |
| C19 | C18 | O1 | 122.0° | 119.5° |
| C19 | C20 | C15 | 118.5° | 119.8° |
| C20 | C19 | N7 | 122.3° | 120.8° |
| C19 | C20 | H18 | 120.7° | 120.1° |
| C15 | C20 | H18 | 120.8° | 120.1° |
| C19 | N7 | C21 | 123.0° | 119.0° |
| C19 | N7 | H19 | 118.5° | 120.5° |
| N7 | C21 | O | 122.5° | 120.1° |
| N7 | C21 | C22 | 114.2° | 119.7° |
| C21 | N7 | H19 | 118.5° | 120.5° |
| O | C21 | C22 | 123.3° | 120.1° |
| C21 | C22 | O1 | 115.2° | 109.6° |
| C21 | C22 | H20 | 108.0° | 109.4° |
| C21 | C22 | H21 | 108.0° | 109.4° |
| C22 | O1 | C18 | 113.6° | 116.7° |
| O1 | C22 | H20 | 108.0° | 109.4° |
| O1 | C22 | H21 | 108.0° | 109.5° |
| H14 | C10 | H13 | 109.5° | 109.5° |
| H14 | C10 | H12 | 109.5° | 109.5° |
| H13 | C10 | H12 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.4° |
| H7 | C2 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.4° |
| H6 | C2 | H8 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 124.2° | 120.0° |
| C | C1 | C2 | H5 | 117.3° | 120.0° |
| C | C1 | C3 | H5 | 118.3° | 119.9° |
| C | C1 | C3 | N | 57.3° | 60.0° |
| C | C1 | C3 | C15 | 178.4° | 180.0° |
| C | C1 | C3 | H | 59.8° | 60.0° |
| C | C1 | C2 | H7 | 180.0° | 60.0° |
| C | C1 | C2 | H6 | 60.0° | 60.0° |
| C | C1 | C2 | H8 | 60.0° | 180.0° |
| C1 | C | H2 | H3 | 120.0° | 120.1° |
| C1 | C | H2 | H4 | 120.0° | 120.1° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | C3 | H5 | 118.6° | 120.1° |
| C2 | C1 | C3 | N | 179.6° | 180.0° |
| C2 | C1 | C3 | C15 | 55.3° | 60.0° |
| C2 | C1 | C3 | H | 63.3° | 60.0° |
| C1 | C2 | H7 | H6 | 120.0° | 120.0° |
| C1 | C2 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H6 | H8 | 119.9° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | C | H4 | 60.0° | 60.0° |
| C1 | C3 | N | C15 | 124.5° | 120.0° |
| C1 | C3 | N | H | 116.4° | 120.0° |
| C1 | C3 | N | C4 | 119.2° | 85.0° |
| C1 | C3 | C15 | H | 118.4° | 120.0° |
| C1 | C3 | C15 | C16 | 74.9° | 80.0° |
| C1 | C3 | C15 | C20 | 107.8° | 99.7° |
| C3 | C1 | C2 | H7 | 55.8° | 60.0° |
| C3 | C1 | C2 | H6 | 64.2° | 180.0° |
| C3 | C1 | C2 | H8 | 175.8° | 60.0° |
| C3 | C1 | C | H2 | 55.6° | 60.0° |
| C3 | C1 | C | H3 | 175.6° | 180.0° |
| C3 | C1 | C | H4 | 64.4° | 60.1° |
| C1 | C3 | N | H9 | 118.6° | 95.0° |
| C3 | N | C4 | H9 | 122.2° | 179.9° |
| C3 | N | C4 | N1 | 13.4° | 0.1° |
| C3 | N | C4 | C14 | 166.0° | 180.0° |
| N | C3 | C15 | H | 119.5° | 120.0° |
| N | C3 | C15 | C16 | 47.1° | 40.0° |
| N | C3 | C15 | C20 | 130.1° | 140.3° |
| N | C3 | C1 | H5 | 60.9° | 59.9° |
| N | C4 | N1 | C14 | 179.3° | 180.0° |
| N | C4 | N1 | C5 | 179.3° | 180.0° |
| N | C4 | C14 | C13 | 3.9° | 0.0° |
| N | C4 | C14 | C6 | 178.3° | 180.0° |
| C4 | N | C3 | C15 | 116.3° | 155.1° |
| C4 | N | C3 | H | 2.8° | 35.0° |
| C4 | N1 | C5 | N2 | 2.2° | 0.1° |
| N1 | C4 | C14 | C13 | 176.8° | 180.0° |
| N1 | C4 | C14 | C6 | 2.4° | 0.0° |
| C4 | N1 | C5 | H10 | 177.8° | 180.0° |
| N1 | C4 | N | H9 | 135.5° | 180.0° |
| N1 | C5 | N2 | H10 | 180.0° | 179.9° |
| N1 | C5 | N2 | C6 | 1.4° | 0.1° |
| C5 | N1 | C4 | C14 | 0.0° | 0.0° |
| C5 | N2 | C6 | N3 | 176.8° | 180.0° |
| C5 | N2 | C6 | C14 | 1.5° | 0.1° |
| N2 | C6 | N3 | C14 | 178.6° | 179.9° |
| N2 | C6 | N3 | C7 | 177.5° | 179.9° |
| N2 | C6 | C14 | C13 | 179.3° | 179.9° |
| N2 | C6 | C14 | C4 | 3.3° | 0.0° |
| N2 | C6 | N3 | H1 | 2.5° | 0.0° |
| C6 | N2 | C5 | H10 | 178.5° | 180.0° |
| C6 | N3 | C7 | H1 | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 176.1° | 180.0° |
| C6 | N3 | C7 | C13 | 2.5° | 0.0° |
| N3 | C6 | C14 | C13 | 0.8° | 0.0° |
| N3 | C6 | C14 | C4 | 175.3° | 180.0° |
| N3 | C7 | C8 | C13 | 178.4° | 179.9° |
| N3 | C7 | C8 | C9 | 5.2° | 139.9° |
| N3 | C7 | C8 | C11 | 168.9° | 39.7° |
| N3 | C7 | C13 | C14 | 3.0° | 0.0° |
| C7 | N3 | C6 | C14 | 1.0° | 0.0° |
| N3 | C7 | C13 | H15 | 177.1° | 180.0° |
| C7 | C8 | C9 | C11 | 175.2° | 179.7° |
| C7 | C8 | C9 | N4 | 175.6° | 179.8° |
| C7 | C8 | C11 | N5 | 175.1° | 180.0° |
| C7 | C8 | C11 | C12 | 0.5° | 0.0° |
| C8 | C7 | C13 | C14 | 175.6° | 180.0° |
| C8 | C7 | N3 | H1 | 3.9° | 0.1° |
| C8 | C7 | C13 | H15 | 4.4° | 0.1° |
| C7 | C8 | C9 | H11 | 4.4° | 0.0° |
| C8 | C9 | N4 | H11 | 180.0° | 179.8° |
| C8 | C9 | N4 | N5 | 0.8° | 0.5° |
| C9 | C8 | C11 | N5 | 0.1° | 0.3° |
| C9 | C8 | C11 | C12 | 175.6° | 179.7° |
| C9 | C8 | C7 | C13 | 173.2° | 40.0° |
| C9 | N4 | N5 | C10 | 176.5° | 179.8° |
| C9 | N4 | N5 | C11 | 0.8° | 0.3° |
| N4 | C9 | C8 | C11 | 0.4° | 0.5° |
| N4 | N5 | C10 | C11 | 176.8° | 179.9° |
| N4 | N5 | C11 | C8 | 0.6° | 0.0° |
| N4 | N5 | C11 | C12 | 176.5° | 179.9° |
| N4 | N5 | C10 | H14 | 0.0° | 90.1° |
| N4 | N5 | C10 | H13 | 120.0° | 29.9° |
| N4 | N5 | C10 | H12 | 120.0° | 150.0° |
| N5 | N4 | C9 | H11 | 179.2° | 179.7° |
| C10 | N5 | C11 | C8 | 176.4° | 179.9° |
| C10 | N5 | C11 | C12 | 0.4° | 0.1° |
| N5 | C10 | H14 | H13 | 120.0° | 120.0° |
| N5 | C10 | H14 | H12 | 120.0° | 119.9° |
| N5 | C10 | H13 | H12 | 120.0° | 120.0° |
| N5 | C11 | C8 | C12 | 175.5° | 179.9° |
| N5 | C11 | C12 | N6 | 160.0° | 106.1° |
| C11 | N5 | C10 | H14 | 176.7° | 90.0° |
| C11 | N5 | C10 | H13 | 56.7° | 150.0° |
| C11 | N5 | C10 | H12 | 63.2° | 30.0° |
| C8 | C11 | C12 | N6 | 14.9° | 74.0° |
| C11 | C8 | C7 | C13 | 12.7° | 140.4° |
| C11 | C8 | C9 | H11 | 179.6° | 179.7° |
| C7 | C13 | C14 | H15 | 180.0° | 179.9° |
| C7 | C13 | C14 | C4 | 172.5° | 179.9° |
| C7 | C13 | C14 | C6 | 2.3° | 0.0° |
| C13 | C7 | N3 | H1 | 177.5° | 180.0° |
| C13 | C14 | C4 | C6 | 174.4° | 180.0° |
| C4 | C14 | C13 | H15 | 7.5° | 0.0° |
| C14 | C4 | N | H9 | 43.8° | 0.1° |
| C14 | C6 | N3 | H1 | 179.0° | 180.0° |
| C6 | C14 | C13 | H15 | 177.7° | 180.0° |
| C3 | C15 | C16 | C20 | 177.3° | 179.7° |
| C3 | C15 | C16 | C17 | 177.0° | 179.7° |
| C3 | C15 | C20 | C19 | 179.1° | 179.7° |
| C3 | C15 | C20 | H18 | 0.9° | 0.3° |
| C3 | C15 | C16 | H16 | 3.0° | 0.3° |
| C15 | C3 | C1 | H5 | 63.3° | 60.1° |
| C15 | C3 | N | H9 | 5.9° | 25.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 2.4° | 0.1° |
| C16 | C15 | C20 | C19 | 1.9° | 0.0° |
| C15 | C16 | C17 | H17 | 177.6° | 179.9° |
| C16 | C15 | C20 | H18 | 178.1° | 180.0° |
| C16 | C15 | C3 | H | 166.6° | 160.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 2.3° | 0.1° |
| C17 | C16 | C15 | C20 | 0.3° | 0.0° |
| C16 | C17 | C18 | O1 | 177.3° | 179.9° |
| C17 | C18 | C19 | O1 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | N7 | 178.8° | 179.9° |
| C17 | C18 | O1 | C22 | 151.7° | 147.2° |
| C18 | C17 | C16 | H16 | 177.5° | 179.9° |
| C18 | C19 | C20 | N7 | 178.7° | 180.0° |
| C18 | C19 | C20 | C15 | 2.0° | 0.1° |
| C18 | C19 | N7 | C21 | 14.8° | 15.5° |
| C19 | C18 | O1 | C22 | 28.7° | 32.8° |
| C19 | C18 | C17 | H17 | 177.7° | 180.0° |
| C18 | C19 | C20 | H18 | 178.0° | 179.9° |
| C18 | C19 | N7 | H19 | 165.2° | 164.5° |
| C19 | C20 | C15 | H18 | 180.0° | 180.0° |
| C20 | C19 | N7 | C21 | 166.6° | 164.5° |
| C20 | C19 | C18 | O1 | 179.5° | 179.9° |
| C20 | C19 | N7 | H19 | 13.5° | 15.6° |
| C15 | C20 | C19 | N7 | 176.6° | 180.0° |
| C20 | C15 | C16 | H16 | 179.7° | 180.0° |
| C20 | C15 | C3 | H | 10.6° | 20.3° |
| C19 | N7 | C21 | H19 | 180.0° | 179.9° |
| C19 | N7 | C21 | O | 179.9° | 178.3° |
| C19 | N7 | C21 | C22 | 1.6° | 1.7° |
| N7 | C19 | C18 | O1 | 0.7° | 0.1° |
| N7 | C19 | C20 | H18 | 3.4° | 0.0° |
| N7 | C21 | O | C22 | 178.4° | 180.0° |
| N7 | C21 | C22 | O1 | 31.3° | 31.3° |
| N7 | C21 | C22 | H20 | 89.5° | 88.7° |
| N7 | C21 | C22 | H21 | 152.2° | 151.4° |
| O | C21 | C22 | O1 | 150.1° | 148.7° |
| O | C21 | C22 | H20 | 89.1° | 91.3° |
| O | C21 | C22 | H21 | 29.3° | 28.6° |
| O | C21 | N7 | H19 | 0.1° | 1.6° |
| C21 | C22 | O1 | H20 | 120.8° | 120.0° |
| C21 | C22 | O1 | H21 | 120.9° | 120.1° |
| C21 | C22 | O1 | C18 | 44.1° | 46.4° |
| C21 | C22 | H20 | H21 | 117.4° | 119.9° |
| C22 | C21 | N7 | H19 | 178.5° | 178.4° |
| O1 | C22 | H20 | H21 | 117.4° | 119.9° |
| O1 | C18 | C17 | H17 | 2.8° | 0.0° |
| C18 | O1 | C22 | H20 | 76.7° | 73.7° |
| C18 | O1 | C22 | H21 | 164.9° | 166.4° |
| H14 | C10 | H13 | H12 | 120.0° | 120.0° |
| H17 | C17 | C16 | H16 | 2.5° | 0.0° |
| H | C3 | C1 | H5 | 178.0° | 179.9° |
| H | C3 | N | H9 | 125.0° | 145.0° |
| H5 | C1 | C2 | H7 | 62.7° | 180.0° |
| H5 | C1 | C2 | H6 | 177.3° | 60.0° |
| H5 | C1 | C2 | H8 | 57.3° | 60.0° |
| H5 | C1 | C | H2 | 62.6° | 60.0° |
| H5 | C1 | C | H3 | 57.4° | 60.1° |
| H5 | C1 | C | H4 | 177.4° | 180.0° |
| H7 | C2 | H6 | H8 | 120.0° | 119.9° |
| H2 | C | H3 | H4 | 120.0° | 119.9° |
