A1IPC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | sing | 1.43Å | 1.44Å | |
| N5 | C5 | sing | 1.48Å | 1.51Å | |
| N5 | C1 | sing | 1.49Å | 1.48Å | |
| C19 | C1 | sing | 1.53Å | 1.50Å | |
| C5 | C12 | sing | 1.53Å | 1.52Å | |
| C5 | C3 | sing | 1.54Å | 1.51Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.55Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| N5 | H6 | sing | 1.01Å | 1.00Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| O20 | H11 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | C1 | 111.9° | 109.5° |
| O20 | C19 | H9 | 108.9° | 109.5° |
| O20 | C19 | H10 | 108.9° | 109.5° |
| C19 | O20 | H11 | 109.5° | 114.0° |
| C5 | N5 | C1 | 106.1° | 106.0° |
| N5 | C5 | C12 | 111.4° | 109.9° |
| N5 | C5 | C3 | 107.8° | 107.1° |
| N5 | C5 | H3 | 108.7° | 110.1° |
| C5 | N5 | H6 | 110.3° | 111.0° |
| N5 | C1 | C19 | 110.2° | 110.7° |
| N5 | C1 | C2 | 104.1° | 103.2° |
| C1 | N5 | H6 | 110.3° | 111.1° |
| N5 | C1 | H8 | 109.4° | 110.7° |
| C19 | C1 | C2 | 114.8° | 110.9° |
| C19 | C1 | H8 | 109.2° | 110.7° |
| C1 | C19 | H9 | 108.8° | 109.4° |
| C1 | C19 | H10 | 108.8° | 109.5° |
| C12 | C5 | C3 | 111.6° | 109.9° |
| C5 | C12 | C13 | 117.3° | 109.5° |
| C12 | C5 | H3 | 108.5° | 109.9° |
| C5 | C12 | H12 | 107.5° | 109.5° |
| C5 | C12 | H13 | 107.5° | 109.5° |
| C5 | C3 | O3 | 110.2° | 110.4° |
| C5 | C3 | C2 | 104.9° | 105.1° |
| C5 | C3 | H2 | 109.1° | 110.3° |
| C3 | C5 | H3 | 108.7° | 109.9° |
| C1 | C2 | C3 | 106.5° | 103.1° |
| C1 | C2 | O2 | 112.3° | 110.7° |
| C1 | C2 | H1 | 107.5° | 110.7° |
| C2 | C1 | H8 | 108.9° | 110.4° |
| C12 | C13 | C14 | 108.1° | 109.5° |
| C13 | C12 | H12 | 107.5° | 109.5° |
| C13 | C12 | H13 | 107.5° | 109.4° |
| C12 | C13 | H14 | 109.8° | 109.5° |
| C12 | C13 | H15 | 109.8° | 109.5° |
| O3 | C3 | C2 | 113.2° | 110.3° |
| O3 | C3 | H2 | 110.1° | 110.3° |
| C3 | O3 | H4 | 109.5° | 114.0° |
| C3 | C2 | O2 | 114.3° | 110.7° |
| C3 | C2 | H1 | 107.4° | 110.7° |
| C2 | C3 | H2 | 109.0° | 110.3° |
| O2 | C2 | H1 | 108.5° | 110.6° |
| C2 | O2 | H5 | 109.5° | 114.0° |
| C13 | C14 | C15 | 113.4° | 109.5° |
| C14 | C13 | H14 | 109.8° | 109.5° |
| C14 | C13 | H15 | 109.8° | 109.5° |
| C13 | C14 | H16 | 108.5° | 109.4° |
| C13 | C14 | H17 | 108.5° | 109.5° |
| C14 | C15 | C16 | 112.2° | 109.5° |
| C15 | C14 | H16 | 108.5° | 109.4° |
| C15 | C14 | H17 | 108.5° | 109.5° |
| C14 | C15 | H18 | 108.8° | 109.5° |
| C14 | C15 | H19 | 108.8° | 109.5° |
| C15 | C16 | C17 | 111.5° | 109.5° |
| C16 | C15 | H18 | 108.8° | 109.5° |
| C16 | C15 | H19 | 108.8° | 109.5° |
| C15 | C16 | H20 | 108.9° | 109.5° |
| C15 | C16 | H21 | 108.9° | 109.5° |
| C16 | C17 | C18 | 110.5° | 109.4° |
| C17 | C16 | H20 | 108.9° | 109.5° |
| C17 | C16 | H21 | 109.0° | 109.5° |
| C16 | C17 | H22 | 109.2° | 109.5° |
| C16 | C17 | H23 | 109.2° | 109.5° |
| C18 | C17 | H22 | 109.2° | 109.5° |
| C18 | C17 | H23 | 109.2° | 109.4° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| C17 | C18 | H25 | 109.5° | 109.4° |
| C17 | C18 | H26 | 109.4° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.4° |
| H20 | C16 | H21 | 109.5° | 109.4° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.4° | 109.5° |
| H24 | C18 | H26 | 109.5° | 109.5° |
| H25 | C18 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | C1 | N5 | 53.9° | 66.4° |
| O20 | C19 | C1 | H9 | 120.4° | 120.0° |
| O20 | C19 | C1 | H10 | 120.4° | 120.0° |
| O20 | C19 | C1 | C2 | 171.1° | 179.7° |
| O20 | C19 | C1 | H8 | 66.3° | 56.7° |
| O20 | C19 | H9 | H10 | 118.9° | 120.0° |
| C5 | N5 | C1 | H6 | 119.5° | 120.6° |
| C5 | N5 | C1 | C19 | 155.3° | 157.6° |
| N5 | C5 | C12 | C3 | 120.5° | 117.6° |
| N5 | C5 | C12 | H3 | 119.7° | 121.3° |
| N5 | C5 | C3 | H3 | 117.7° | 119.6° |
| C5 | N5 | C1 | C2 | 31.6° | 38.9° |
| N5 | C5 | C12 | C13 | 50.3° | 67.5° |
| N5 | C5 | C3 | O3 | 120.8° | 117.7° |
| N5 | C5 | C3 | C2 | 1.4° | 1.2° |
| N5 | C5 | C3 | H2 | 118.2° | 120.1° |
| C5 | N5 | C1 | H8 | 84.6° | 79.2° |
| N5 | C5 | C12 | H12 | 171.4° | 52.5° |
| N5 | C5 | C12 | H13 | 70.9° | 172.6° |
| N5 | C1 | C19 | C2 | 117.2° | 113.9° |
| N5 | C1 | C19 | H8 | 120.2° | 123.1° |
| C1 | N5 | C5 | C12 | 101.9° | 94.1° |
| C1 | N5 | C5 | C3 | 20.9° | 25.1° |
| N5 | C1 | C2 | H8 | 116.6° | 118.3° |
| N5 | C1 | C2 | C3 | 31.0° | 37.1° |
| N5 | C1 | C2 | O2 | 156.8° | 155.6° |
| N5 | C1 | C2 | H1 | 83.9° | 81.3° |
| C1 | N5 | C5 | H3 | 138.6° | 144.6° |
| N5 | C1 | C19 | H9 | 174.2° | 53.6° |
| N5 | C1 | C19 | H10 | 66.5° | 173.6° |
| C19 | C1 | C2 | H8 | 122.7° | 123.1° |
| C19 | C1 | C2 | C3 | 151.7° | 155.7° |
| C19 | C1 | C2 | O2 | 82.5° | 85.8° |
| C19 | C1 | C2 | H1 | 36.8° | 37.3° |
| C19 | C1 | N5 | H6 | 85.2° | 81.7° |
| C1 | C19 | H9 | H10 | 118.9° | 120.0° |
| C1 | C19 | O20 | H11 | 180.0° | 180.0° |
| C12 | C5 | C3 | H3 | 119.7° | 121.1° |
| C5 | C12 | C13 | H12 | 121.1° | 120.1° |
| C5 | C12 | C13 | H13 | 121.1° | 120.0° |
| C12 | C5 | C3 | O3 | 116.6° | 122.9° |
| C12 | C5 | C3 | C2 | 121.2° | 118.1° |
| C5 | C12 | C13 | C14 | 169.3° | 180.0° |
| C12 | C5 | C3 | H2 | 4.5° | 0.8° |
| C12 | C5 | N5 | H6 | 17.6° | 26.6° |
| C5 | C12 | H12 | H13 | 116.5° | 120.1° |
| C5 | C12 | C13 | H14 | 49.5° | 59.9° |
| C5 | C12 | C13 | H15 | 70.9° | 60.0° |
| C5 | C3 | C2 | C1 | 18.0° | 21.9° |
| C3 | C5 | C12 | C13 | 70.3° | 175.0° |
| C5 | C3 | O3 | C2 | 117.2° | 115.7° |
| C5 | C3 | O3 | H2 | 120.5° | 122.2° |
| C5 | C3 | C2 | H2 | 116.8° | 118.9° |
| C5 | C3 | C2 | O2 | 142.7° | 140.3° |
| C5 | C3 | C2 | H1 | 96.9° | 96.6° |
| C5 | C3 | O3 | H4 | 180.0° | 177.2° |
| C3 | C5 | N5 | H6 | 140.4° | 145.8° |
| C3 | C5 | C12 | H12 | 50.8° | 65.0° |
| C3 | C5 | C12 | H13 | 168.6° | 55.1° |
| C1 | C2 | C3 | O3 | 138.3° | 140.9° |
| C1 | C2 | C3 | O2 | 124.6° | 118.5° |
| C1 | C2 | C3 | H1 | 114.9° | 118.4° |
| C1 | C2 | O2 | H1 | 118.6° | 123.1° |
| C1 | C2 | C3 | H2 | 98.8° | 97.1° |
| C1 | C2 | O2 | H5 | 180.0° | 177.6° |
| C2 | C1 | N5 | H6 | 151.1° | 159.5° |
| C2 | C1 | C19 | H9 | 68.5° | 60.3° |
| C2 | C1 | C19 | H10 | 50.7° | 59.7° |
| C12 | C13 | C14 | H14 | 119.8° | 120.1° |
| C12 | C13 | C14 | H15 | 119.8° | 120.0° |
| C12 | C13 | C14 | C15 | 178.6° | 180.0° |
| C13 | C12 | C5 | H3 | 169.9° | 53.9° |
| C13 | C12 | H12 | H13 | 116.4° | 119.9° |
| C12 | C13 | H14 | H15 | 120.6° | 120.0° |
| C12 | C13 | C14 | H16 | 60.8° | 60.0° |
| C12 | C13 | C14 | H17 | 58.0° | 60.0° |
| O3 | C3 | C2 | H2 | 122.9° | 122.1° |
| O3 | C3 | C2 | O2 | 97.1° | 100.7° |
| O3 | C3 | C2 | H1 | 23.4° | 22.4° |
| O3 | C3 | C5 | H3 | 3.1° | 1.9° |
| C3 | C2 | O2 | H1 | 119.9° | 123.1° |
| C2 | C3 | C5 | H3 | 119.1° | 120.8° |
| C2 | C3 | O3 | H4 | 62.8° | 61.5° |
| C3 | C2 | O2 | H5 | 58.5° | 63.8° |
| C3 | C2 | C1 | H8 | 85.6° | 81.2° |
| O2 | C2 | C3 | H2 | 25.8° | 21.4° |
| O2 | C2 | C1 | H8 | 40.2° | 37.3° |
| C13 | C14 | C15 | H16 | 120.6° | 119.9° |
| C13 | C14 | C15 | H17 | 120.6° | 120.0° |
| C13 | C14 | C15 | C16 | 74.6° | 180.0° |
| C14 | C13 | C12 | H12 | 69.6° | 60.0° |
| C14 | C13 | C12 | H13 | 48.2° | 60.0° |
| C14 | C13 | H14 | H15 | 120.6° | 120.0° |
| C13 | C14 | H16 | H17 | 118.2° | 120.0° |
| C13 | C14 | C15 | H18 | 165.0° | 60.0° |
| C13 | C14 | C15 | H19 | 45.8° | 60.0° |
| C14 | C15 | C16 | H18 | 120.4° | 120.0° |
| C14 | C15 | C16 | H19 | 120.4° | 120.1° |
| C14 | C15 | C16 | C17 | 95.9° | 180.0° |
| C15 | C14 | C13 | H14 | 58.8° | 60.0° |
| C15 | C14 | C13 | H15 | 61.6° | 59.9° |
| C15 | C14 | H16 | H17 | 118.2° | 120.0° |
| C14 | C15 | H18 | H19 | 118.7° | 120.0° |
| C14 | C15 | C16 | H20 | 143.8° | 60.0° |
| C14 | C15 | C16 | H21 | 24.4° | 59.9° |
| C15 | C16 | C17 | H20 | 120.3° | 120.0° |
| C15 | C16 | C17 | H21 | 120.3° | 120.0° |
| C15 | C16 | C17 | C18 | 178.5° | 180.0° |
| C16 | C15 | C14 | H16 | 46.0° | 60.1° |
| C16 | C15 | C14 | H17 | 164.8° | 60.0° |
| C16 | C15 | H18 | H19 | 118.8° | 120.0° |
| C15 | C16 | H20 | H21 | 119.1° | 120.0° |
| C15 | C16 | C17 | H22 | 58.3° | 60.0° |
| C15 | C16 | C17 | H23 | 61.3° | 60.0° |
| C16 | C17 | C18 | H22 | 120.2° | 120.0° |
| C16 | C17 | C18 | H23 | 120.1° | 120.0° |
| C17 | C16 | C15 | H18 | 24.5° | 60.0° |
| C17 | C16 | C15 | H19 | 143.7° | 59.9° |
| C17 | C16 | H20 | H21 | 119.1° | 120.0° |
| C16 | C17 | H22 | H23 | 119.5° | 120.0° |
| C16 | C17 | C18 | H24 | 180.0° | 60.0° |
| C16 | C17 | C18 | H25 | 60.0° | 60.0° |
| C16 | C17 | C18 | H26 | 60.0° | 180.0° |
| C18 | C17 | C16 | H20 | 61.2° | 60.0° |
| C18 | C17 | C16 | H21 | 58.2° | 60.0° |
| C18 | C17 | H22 | H23 | 119.6° | 120.0° |
| C17 | C18 | H24 | H25 | 120.0° | 120.0° |
| C17 | C18 | H24 | H26 | 120.0° | 120.0° |
| C17 | C18 | H25 | H26 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 146.3° | 144.5° |
| H1 | C2 | O2 | H5 | 61.4° | 59.3° |
| H1 | C2 | C1 | H8 | 159.5° | 160.4° |
| H2 | C3 | C5 | H3 | 124.2° | 120.3° |
| H2 | C3 | O3 | H4 | 59.5° | 60.6° |
| H3 | C5 | N5 | H6 | 101.9° | 94.7° |
| H3 | C5 | C12 | H12 | 68.9° | 173.9° |
| H3 | C5 | C12 | H13 | 48.8° | 66.0° |
| H6 | N5 | C1 | H8 | 34.9° | 41.4° |
| H8 | C1 | C19 | H9 | 54.1° | 176.7° |
| H8 | C1 | C19 | H10 | 173.3° | 63.3° |
| H9 | C19 | O20 | H11 | 59.6° | 60.1° |
| H10 | C19 | O20 | H11 | 59.6° | 60.0° |
| H12 | C12 | C13 | H14 | 170.6° | 180.0° |
| H12 | C12 | C13 | H15 | 50.2° | 60.1° |
| H13 | C12 | C13 | H14 | 71.6° | 60.0° |
| H13 | C12 | C13 | H15 | 167.9° | 180.0° |
| H14 | C13 | C14 | H16 | 179.4° | 179.9° |
| H14 | C13 | C14 | H17 | 61.8° | 60.0° |
| H15 | C13 | C14 | H16 | 59.0° | 60.0° |
| H15 | C13 | C14 | H17 | 177.8° | 180.0° |
| H16 | C14 | C15 | H18 | 74.4° | 180.0° |
| H16 | C14 | C15 | H19 | 166.4° | 60.0° |
| H17 | C14 | C15 | H18 | 44.4° | 60.0° |
| H17 | C14 | C15 | H19 | 74.8° | 180.0° |
| H18 | C15 | C16 | H20 | 95.7° | 180.0° |
| H18 | C15 | C16 | H21 | 144.9° | 60.1° |
| H19 | C15 | C16 | H20 | 23.5° | 60.0° |
| H19 | C15 | C16 | H21 | 95.9° | 180.0° |
| H20 | C16 | C17 | H22 | 178.6° | 180.0° |
| H20 | C16 | C17 | H23 | 59.0° | 59.9° |
| H21 | C16 | C17 | H22 | 62.0° | 60.0° |
| H21 | C16 | C17 | H23 | 178.4° | 179.9° |
| H22 | C17 | C18 | H24 | 59.9° | 180.0° |
| H22 | C17 | C18 | H25 | 179.8° | 60.0° |
| H22 | C17 | C18 | H26 | 60.2° | 60.0° |
| H23 | C17 | C18 | H24 | 59.9° | 59.9° |
| H23 | C17 | C18 | H25 | 60.1° | 180.0° |
| H23 | C17 | C18 | H26 | 179.9° | 60.0° |
| H24 | C18 | H25 | H26 | 120.0° | 120.0° |
