A1IVL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N14 | sing | 1.36Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C11 | N10 | doub | 1.30Å | 1.32Å | |
| C12 | C16 | sing | 1.47Å | 1.47Å | Aromatic |
| N09 | N10 | sing | 1.40Å | 1.39Å | |
| N09 | C07 | sing | 1.38Å | 1.48Å | |
| C05 | C04 | sing | 1.53Å | 1.57Å | |
| C05 | N06 | sing | 1.46Å | 1.46Å | |
| C15 | C16 | doub | 1.40Å | 1.44Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.56Å | |
| C07 | N06 | sing | 1.38Å | 1.31Å | |
| C07 | N08 | doub | 1.30Å | 1.39Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.56Å | |
| C19 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C18 | O21 | sing | 1.36Å | 1.37Å | |
| O21 | C22 | sing | 1.43Å | 1.42Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| N06 | H20 | sing | 0.97Å | 1.00Å | |
| N08 | H21 | sing | 0.97Å | 1.00Å | |
| N09 | H22 | sing | 0.97Å | 1.00Å | |
| N14 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | C12 | 111.0° | 109.7° |
| C13 | N14 | C15 | 108.0° | 110.2° |
| N14 | C13 | H13 | 124.5° | 125.1° |
| C13 | N14 | H23 | 126.0° | 124.9° |
| C13 | C12 | C11 | 127.1° | 126.7° |
| C13 | C12 | C16 | 105.8° | 106.6° |
| C12 | C13 | H13 | 124.5° | 125.2° |
| N14 | C15 | C16 | 107.2° | 107.4° |
| N14 | C15 | C20 | 129.8° | 133.1° |
| C15 | N14 | H23 | 126.0° | 124.9° |
| C12 | C11 | N10 | 119.8° | 120.0° |
| C11 | C12 | C16 | 127.0° | 126.7° |
| C12 | C11 | H12 | 120.1° | 120.0° |
| C11 | N10 | N09 | 122.4° | 120.0° |
| N10 | C11 | H12 | 120.1° | 120.0° |
| C12 | C16 | C15 | 108.0° | 106.1° |
| C12 | C16 | C17 | 136.5° | 133.9° |
| N10 | N09 | C07 | 118.3° | 120.1° |
| N10 | N09 | H22 | 120.9° | 120.0° |
| N09 | C07 | N06 | 128.5° | 120.0° |
| N09 | C07 | N08 | 116.0° | 120.0° |
| C07 | N09 | H22 | 120.8° | 119.9° |
| C04 | C05 | N06 | 109.3° | 109.5° |
| C05 | C04 | C03 | 113.5° | 109.5° |
| C05 | C04 | H8 | 108.5° | 109.5° |
| C05 | C04 | H9 | 108.4° | 109.5° |
| C04 | C05 | H10 | 109.5° | 109.5° |
| C04 | C05 | H11 | 109.5° | 109.5° |
| C05 | N06 | C07 | 124.1° | 120.0° |
| N06 | C05 | H10 | 109.5° | 109.5° |
| N06 | C05 | H11 | 109.5° | 109.5° |
| C05 | N06 | H20 | 118.0° | 120.0° |
| C16 | C15 | C20 | 123.0° | 119.5° |
| C15 | C16 | C17 | 115.5° | 120.1° |
| C15 | C20 | C19 | 119.2° | 120.0° |
| C15 | C20 | H16 | 120.4° | 120.0° |
| C16 | C17 | C18 | 122.0° | 119.6° |
| C16 | C17 | H14 | 119.0° | 120.2° |
| C04 | C03 | C02 | 115.8° | 109.5° |
| C04 | C03 | H6 | 107.9° | 109.5° |
| C04 | C03 | H7 | 107.9° | 109.5° |
| C03 | C04 | H8 | 108.5° | 109.5° |
| C03 | C04 | H9 | 108.5° | 109.5° |
| N06 | C07 | N08 | 115.4° | 120.0° |
| C07 | N06 | H20 | 118.0° | 120.0° |
| C07 | N08 | H21 | 112.0° | 120.0° |
| C20 | C19 | C18 | 118.8° | 120.6° |
| C20 | C19 | H15 | 120.6° | 119.7° |
| C19 | C20 | H16 | 120.4° | 120.0° |
| C17 | C18 | C19 | 121.6° | 120.2° |
| C17 | C18 | O21 | 119.9° | 119.9° |
| C18 | C17 | H14 | 119.0° | 120.2° |
| C03 | C02 | C01 | 114.8° | 109.5° |
| C03 | C02 | H4 | 108.1° | 109.4° |
| C03 | C02 | H5 | 108.1° | 109.5° |
| C02 | C03 | H6 | 107.8° | 109.5° |
| C02 | C03 | H7 | 107.9° | 109.5° |
| C19 | C18 | O21 | 118.5° | 119.9° |
| C18 | C19 | H15 | 120.6° | 119.7° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.1° | 109.5° |
| C01 | C02 | H5 | 108.1° | 109.5° |
| C18 | O21 | C22 | 116.9° | 117.0° |
| O21 | C22 | H17 | 109.5° | 109.5° |
| O21 | C22 | H18 | 109.4° | 109.5° |
| O21 | C22 | H19 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.4° |
| H8 | C04 | H9 | 109.5° | 109.4° |
| H10 | C05 | H11 | 109.5° | 109.4° |
| H17 | C22 | H18 | 109.4° | 109.5° |
| H17 | C22 | H19 | 109.4° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | N14 | C15 | H23 | 180.0° | 179.9° |
| N14 | C13 | C12 | C11 | 178.1° | 180.0° |
| N14 | C13 | C12 | C16 | 0.9° | 0.2° |
| C13 | N14 | C15 | C16 | 0.1° | 0.0° |
| C13 | N14 | C15 | C20 | 179.6° | 179.8° |
| C12 | C13 | N14 | C15 | 0.5° | 0.1° |
| C13 | C12 | C11 | C16 | 176.6° | 179.7° |
| C13 | C12 | C11 | N10 | 177.6° | 179.7° |
| C13 | C12 | C16 | C15 | 0.9° | 0.2° |
| C13 | C12 | C16 | C17 | 179.4° | 179.7° |
| C13 | C12 | C11 | H12 | 2.4° | 0.3° |
| C12 | C13 | N14 | H23 | 179.5° | 179.9° |
| N14 | C15 | C16 | C12 | 0.6° | 0.1° |
| N14 | C15 | C16 | C20 | 179.5° | 179.9° |
| N14 | C15 | C16 | C17 | 179.6° | 179.8° |
| N14 | C15 | C20 | C19 | 179.8° | 179.8° |
| C15 | N14 | C13 | H13 | 179.4° | 179.9° |
| N14 | C15 | C20 | H16 | 0.1° | 0.2° |
| C12 | C11 | N10 | H12 | 180.0° | 179.9° |
| C12 | C11 | N10 | N09 | 177.1° | 180.0° |
| C11 | C12 | C16 | C15 | 178.1° | 180.0° |
| C11 | C12 | C16 | C17 | 2.2° | 0.1° |
| C11 | C12 | C13 | H13 | 1.9° | 0.0° |
| N10 | C11 | C12 | C16 | 1.0° | 0.0° |
| C11 | N10 | N09 | C07 | 174.2° | 180.0° |
| C11 | N10 | N09 | H22 | 5.8° | 0.0° |
| C12 | C16 | C15 | C17 | 179.7° | 179.9° |
| C12 | C16 | C15 | C20 | 179.8° | 180.0° |
| C12 | C16 | C17 | C18 | 179.5° | 179.9° |
| C16 | C12 | C11 | H12 | 179.0° | 179.9° |
| C16 | C12 | C13 | H13 | 179.1° | 179.8° |
| C12 | C16 | C17 | H14 | 0.5° | 0.1° |
| N10 | N09 | C07 | H22 | 180.0° | 180.0° |
| N10 | N09 | C07 | N06 | 178.4° | 180.0° |
| N10 | N09 | C07 | N08 | 2.2° | 0.0° |
| N09 | N10 | C11 | H12 | 2.9° | 0.1° |
| N09 | C07 | N06 | C05 | 0.8° | 180.0° |
| N09 | C07 | N06 | N08 | 179.4° | 180.0° |
| N09 | C07 | N06 | H20 | 179.2° | 0.0° |
| N09 | C07 | N08 | H21 | 179.5° | 180.0° |
| C04 | C05 | N06 | H10 | 120.0° | 120.0° |
| C04 | C05 | N06 | H11 | 120.0° | 120.0° |
| C05 | C04 | C03 | H8 | 120.6° | 120.0° |
| C05 | C04 | C03 | H9 | 120.6° | 120.0° |
| C04 | C05 | N06 | C07 | 177.8° | 180.0° |
| C05 | C04 | C03 | C02 | 155.4° | 180.0° |
| C05 | C04 | C03 | H6 | 83.6° | 60.0° |
| C05 | C04 | C03 | H7 | 34.5° | 60.0° |
| C05 | C04 | H8 | H9 | 118.1° | 120.0° |
| C04 | C05 | H10 | H11 | 120.1° | 120.0° |
| C04 | C05 | N06 | H20 | 2.2° | 0.0° |
| N06 | C05 | C04 | C03 | 3.4° | 180.0° |
| C05 | N06 | C07 | H20 | 180.0° | 180.0° |
| C05 | N06 | C07 | N08 | 179.8° | 0.0° |
| N06 | C05 | C04 | H8 | 117.2° | 60.0° |
| N06 | C05 | C04 | H9 | 124.0° | 60.0° |
| N06 | C05 | H10 | H11 | 120.1° | 120.0° |
| C16 | C15 | C20 | C19 | 0.4° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H14 | 179.8° | 180.0° |
| C16 | C15 | C20 | H16 | 179.6° | 180.0° |
| C16 | C15 | N14 | H23 | 179.9° | 179.9° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C20 | C19 | H16 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C15 | C20 | C19 | H15 | 179.5° | 179.9° |
| C20 | C15 | N14 | H23 | 0.4° | 0.1° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | O21 | 179.8° | 180.0° |
| C04 | C03 | C02 | H6 | 120.9° | 120.0° |
| C04 | C03 | C02 | H7 | 120.9° | 120.0° |
| C04 | C03 | C02 | C01 | 94.6° | 180.0° |
| C04 | C03 | C02 | H4 | 26.2° | 60.0° |
| C04 | C03 | C02 | H5 | 144.6° | 60.0° |
| C04 | C03 | H6 | H7 | 117.1° | 120.0° |
| C03 | C04 | H8 | H9 | 118.2° | 120.0° |
| C03 | C04 | C05 | H10 | 116.6° | 60.0° |
| C03 | C04 | C05 | H11 | 123.3° | 60.0° |
| C07 | N06 | C05 | H10 | 57.8° | 60.0° |
| C07 | N06 | C05 | H11 | 62.2° | 60.0° |
| N06 | C07 | N08 | H21 | 0.0° | 0.1° |
| N06 | C07 | N09 | H22 | 1.6° | 0.0° |
| N08 | C07 | N06 | H20 | 0.2° | 179.9° |
| N08 | C07 | N09 | H22 | 177.8° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | O21 | 179.9° | 180.0° |
| C17 | C18 | C19 | O21 | 179.8° | 180.0° |
| C17 | C18 | O21 | C22 | 2.6° | 180.0° |
| C17 | C18 | C19 | H15 | 179.8° | 179.9° |
| C03 | C02 | C01 | H4 | 120.8° | 119.9° |
| C03 | C02 | C01 | H5 | 120.8° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 179.9° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | H4 | H5 | 117.6° | 120.0° |
| C02 | C03 | H6 | H7 | 117.1° | 120.0° |
| C02 | C03 | C04 | H8 | 34.9° | 60.0° |
| C02 | C03 | C04 | H9 | 84.0° | 60.0° |
| C19 | C18 | O21 | C22 | 177.2° | 0.0° |
| C19 | C18 | C17 | H14 | 179.9° | 180.0° |
| C18 | C19 | C20 | H16 | 179.5° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 117.5° | 120.0° |
| C01 | C02 | C03 | H6 | 144.5° | 60.0° |
| C01 | C02 | C03 | H7 | 26.3° | 60.0° |
| O21 | C18 | C17 | H14 | 0.3° | 0.0° |
| O21 | C18 | C19 | H15 | 0.1° | 0.0° |
| C18 | O21 | C22 | H17 | 180.0° | 60.0° |
| C18 | O21 | C22 | H18 | 60.0° | 180.0° |
| C18 | O21 | C22 | H19 | 60.0° | 59.9° |
| O21 | C22 | H17 | H18 | 120.0° | 120.0° |
| O21 | C22 | H17 | H19 | 120.0° | 120.0° |
| O21 | C22 | H18 | H19 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.2° | 60.0° |
| H1 | C01 | C02 | H5 | 59.2° | 60.1° |
| H2 | C01 | C02 | H4 | 179.2° | 59.9° |
| H2 | C01 | C02 | H5 | 60.8° | 180.0° |
| H3 | C01 | C02 | H4 | 60.8° | 180.0° |
| H3 | C01 | C02 | H5 | 179.2° | 60.0° |
| H4 | C02 | C03 | H6 | 94.7° | 179.9° |
| H4 | C02 | C03 | H7 | 147.1° | 60.0° |
| H5 | C02 | C03 | H6 | 23.7° | 60.0° |
| H5 | C02 | C03 | H7 | 94.4° | 180.0° |
| H6 | C03 | C04 | H8 | 155.8° | 180.0° |
| H6 | C03 | C04 | H9 | 36.9° | 60.0° |
| H7 | C03 | C04 | H8 | 86.1° | 60.0° |
| H7 | C03 | C04 | H9 | 155.1° | 180.0° |
| H8 | C04 | C05 | H10 | 122.8° | 180.0° |
| H8 | C04 | C05 | H11 | 2.7° | 60.0° |
| H9 | C04 | C05 | H10 | 4.0° | 60.0° |
| H9 | C04 | C05 | H11 | 116.1° | 180.0° |
| H10 | C05 | N06 | H20 | 122.2° | 120.0° |
| H11 | C05 | N06 | H20 | 117.7° | 120.0° |
| H13 | C13 | N14 | H23 | 0.6° | 0.1° |
| H15 | C19 | C20 | H16 | 0.5° | 0.0° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
