A1IU5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C8 | sing | 1.54Å | 1.54Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C6 | C7 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| O2 | C4 | doub | 1.22Å | 1.26Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.48Å | |
| C7 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.37Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| N2 | C5 | sing | 1.39Å | 1.37Å | |
| C5 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| O3 | N3 | sing | 1.21Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N4 | sing | 1.35Å | 1.36Å | |
| N4 | C12 | sing | 1.40Å | 1.41Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| N5 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C11 | C10 | 89.5° | 87.1° |
| C11 | C8 | C7 | 119.5° | 113.7° |
| C11 | C8 | C9 | 88.6° | 87.1° |
| C11 | C8 | H6 | 111.7° | 113.7° |
| C8 | C11 | H12 | 114.2° | 113.6° |
| C8 | C11 | H13 | 114.2° | 113.6° |
| C11 | C10 | C9 | 90.0° | 87.1° |
| C11 | C10 | H10 | 114.1° | 113.6° |
| C11 | C10 | H11 | 114.1° | 113.7° |
| C10 | C11 | H12 | 114.2° | 113.6° |
| C10 | C11 | H13 | 114.2° | 113.6° |
| C7 | C6 | C5 | 105.6° | 104.0° |
| C6 | C7 | C8 | 134.6° | 126.7° |
| C6 | C7 | O3 | 108.8° | 106.6° |
| C7 | C6 | H5 | 127.2° | 128.0° |
| C6 | C5 | N2 | 130.7° | 126.9° |
| C6 | C5 | N3 | 112.8° | 106.2° |
| C5 | C6 | H5 | 127.2° | 128.0° |
| O2 | C4 | N2 | 121.6° | 120.0° |
| O2 | C4 | N1 | 123.8° | 120.0° |
| C7 | C8 | C9 | 110.8° | 113.6° |
| C8 | C7 | O3 | 116.6° | 126.7° |
| C7 | C8 | H6 | 112.5° | 112.8° |
| C8 | C9 | C10 | 89.1° | 87.1° |
| C9 | C8 | H6 | 111.5° | 113.6° |
| C8 | C9 | H8 | 114.3° | 113.6° |
| C8 | C9 | H9 | 114.3° | 113.6° |
| N1 | C3 | C2 | 110.3° | 109.4° |
| C3 | N1 | C4 | 123.4° | 119.9° |
| N1 | C3 | H3 | 109.3° | 109.5° |
| N1 | C3 | H4 | 109.3° | 109.5° |
| C3 | N1 | H7 | 118.3° | 120.1° |
| C3 | C2 | C1 | 112.7° | 109.4° |
| C3 | C2 | H1 | 108.7° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C2 | C3 | H3 | 109.2° | 109.5° |
| C2 | C3 | H4 | 109.3° | 109.5° |
| C7 | O3 | N3 | 108.4° | 111.7° |
| N2 | C4 | N1 | 114.6° | 120.0° |
| C4 | N2 | C5 | 124.9° | 120.0° |
| C4 | N2 | H18 | 117.6° | 120.0° |
| C4 | N1 | H7 | 118.3° | 120.0° |
| N2 | C5 | N3 | 116.5° | 126.9° |
| C5 | N2 | H18 | 117.6° | 120.0° |
| C5 | N3 | O3 | 104.4° | 111.5° |
| C10 | C9 | H8 | 114.3° | 113.6° |
| C10 | C9 | H9 | 114.3° | 113.7° |
| C9 | C10 | H10 | 114.1° | 113.6° |
| C9 | C10 | H11 | 114.1° | 113.6° |
| O1 | C1 | C2 | 123.1° | 120.0° |
| O1 | C1 | N4 | 123.5° | 120.1° |
| C2 | C1 | N4 | 113.4° | 119.9° |
| C1 | C2 | H1 | 108.6° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C1 | N4 | C12 | 129.4° | 119.9° |
| C1 | N4 | H19 | 115.3° | 120.0° |
| N4 | C12 | C13 | 122.9° | 120.9° |
| N4 | C12 | C16 | 118.3° | 120.8° |
| C12 | N4 | H19 | 115.3° | 120.0° |
| C12 | C13 | C14 | 118.7° | 119.1° |
| C13 | C12 | C16 | 118.7° | 118.2° |
| C12 | C13 | H14 | 120.6° | 120.4° |
| C13 | C14 | N5 | 123.3° | 120.9° |
| C14 | C13 | H14 | 120.6° | 120.5° |
| C13 | C14 | H15 | 118.3° | 119.6° |
| C12 | C16 | C15 | 118.0° | 119.1° |
| C12 | C16 | H17 | 121.0° | 120.5° |
| C14 | N5 | C15 | 116.8° | 121.9° |
| N5 | C14 | H15 | 118.3° | 119.5° |
| C16 | C15 | N5 | 124.4° | 120.8° |
| C16 | C15 | H16 | 117.8° | 119.6° |
| C15 | C16 | H17 | 121.0° | 120.5° |
| N5 | C15 | H16 | 117.8° | 119.6° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 112.8° |
| H10 | C10 | H11 | 109.5° | 112.8° |
| H12 | C11 | H13 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C11 | C10 | H12 | 116.4° | 114.6° |
| C8 | C11 | C10 | H13 | 116.5° | 114.5° |
| C11 | C8 | C7 | C6 | 144.5° | 142.4° |
| C11 | C8 | C7 | C9 | 100.6° | 97.5° |
| C11 | C8 | C7 | H6 | 133.8° | 131.3° |
| C11 | C8 | C9 | H6 | 112.8° | 114.6° |
| C11 | C8 | C7 | O3 | 36.0° | 37.5° |
| C8 | C11 | C10 | C9 | 12.9° | 25.5° |
| C11 | C8 | C9 | H8 | 129.1° | 140.0° |
| C11 | C8 | C9 | H9 | 103.6° | 89.2° |
| C8 | C11 | C10 | H10 | 129.5° | 89.1° |
| C8 | C11 | C10 | H11 | 103.6° | 140.0° |
| C8 | C11 | H12 | H13 | 129.5° | 131.2° |
| C10 | C11 | C8 | C7 | 100.5° | 89.1° |
| C11 | C10 | C9 | H10 | 116.5° | 114.5° |
| C11 | C10 | C9 | H11 | 116.6° | 114.6° |
| C10 | C11 | C8 | H6 | 125.3° | 140.0° |
| C11 | C10 | C9 | H8 | 129.2° | 140.0° |
| C11 | C10 | C9 | H9 | 103.5° | 89.1° |
| C11 | C10 | H10 | H11 | 129.2° | 131.3° |
| C10 | C11 | H12 | H13 | 129.5° | 131.3° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | O3 | 179.5° | 179.9° |
| C6 | C7 | C8 | C9 | 114.9° | 120.0° |
| C7 | C6 | C5 | N2 | 178.4° | 179.7° |
| C7 | C6 | C5 | N3 | 0.3° | 0.0° |
| C6 | C7 | O3 | N3 | 1.7° | 0.0° |
| C6 | C7 | C8 | H6 | 10.7° | 11.1° |
| C5 | C6 | C7 | C8 | 178.6° | 180.0° |
| C5 | C6 | C7 | O3 | 0.9° | 0.0° |
| C6 | C5 | N2 | C4 | 10.3° | 0.3° |
| C6 | C5 | N2 | N3 | 178.0° | 179.7° |
| C6 | C5 | N3 | O3 | 1.3° | 0.0° |
| C6 | C5 | N2 | H18 | 169.8° | 179.7° |
| O2 | C4 | N1 | C3 | 10.0° | 0.0° |
| O2 | C4 | N2 | N1 | 178.4° | 179.9° |
| O2 | C4 | N2 | C5 | 8.7° | 0.1° |
| O2 | C4 | N1 | H7 | 170.0° | 180.0° |
| O2 | C4 | N2 | H18 | 171.3° | 180.0° |
| C7 | C8 | C9 | H6 | 126.1° | 130.8° |
| C8 | C7 | O3 | N3 | 177.9° | 180.0° |
| C7 | C8 | C9 | C10 | 108.4° | 89.1° |
| C8 | C7 | C6 | H5 | 1.4° | 0.1° |
| C7 | C8 | C9 | H8 | 8.0° | 25.4° |
| C7 | C8 | C9 | H9 | 135.2° | 156.2° |
| C7 | C8 | C11 | H12 | 143.1° | 156.3° |
| C7 | C8 | C11 | H13 | 15.9° | 25.4° |
| C9 | C8 | C7 | O3 | 64.6° | 60.1° |
| C8 | C9 | C10 | H8 | 116.4° | 114.5° |
| C8 | C9 | C10 | H9 | 116.4° | 114.6° |
| C8 | C9 | H8 | H9 | 129.7° | 131.2° |
| C8 | C9 | C10 | H10 | 129.4° | 89.1° |
| C8 | C9 | C10 | H11 | 103.7° | 140.1° |
| C9 | C8 | C11 | H12 | 103.7° | 89.1° |
| C9 | C8 | C11 | H13 | 129.2° | 140.0° |
| N1 | C3 | C2 | H3 | 120.1° | 120.0° |
| N1 | C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | N1 | C4 | N2 | 168.4° | 180.0° |
| C3 | N1 | C4 | H7 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 69.7° | 180.0° |
| N1 | C3 | C2 | H1 | 169.8° | 60.0° |
| N1 | C3 | C2 | H2 | 50.8° | 60.0° |
| N1 | C3 | H3 | H4 | 119.6° | 120.1° |
| C2 | C3 | N1 | C4 | 115.8° | 180.0° |
| C3 | C2 | C1 | O1 | 4.6° | 0.2° |
| C3 | C2 | C1 | H1 | 120.5° | 120.0° |
| C3 | C2 | C1 | H2 | 120.5° | 120.0° |
| C3 | C2 | C1 | N4 | 176.1° | 180.0° |
| C3 | C2 | H1 | H2 | 118.5° | 120.0° |
| C2 | C3 | H3 | H4 | 119.6° | 120.0° |
| C2 | C3 | N1 | H7 | 64.2° | 0.0° |
| C7 | O3 | N3 | C5 | 1.8° | 0.0° |
| O3 | C7 | C6 | H5 | 179.1° | 180.0° |
| O3 | C7 | C8 | H6 | 169.8° | 168.8° |
| C4 | N2 | C5 | H18 | 180.0° | 180.0° |
| C4 | N2 | C5 | N3 | 167.8° | 180.0° |
| N2 | C4 | N1 | H7 | 11.6° | 0.0° |
| N1 | C4 | N2 | C5 | 172.8° | 180.0° |
| C4 | N1 | C3 | H3 | 124.1° | 60.0° |
| C4 | N1 | C3 | H4 | 4.3° | 60.0° |
| N1 | C4 | N2 | H18 | 7.2° | 0.0° |
| N2 | C5 | N3 | O3 | 179.7° | 179.7° |
| N2 | C5 | C6 | H5 | 1.6° | 0.2° |
| N3 | C5 | C6 | H5 | 179.7° | 179.9° |
| N3 | C5 | N2 | H18 | 12.2° | 0.0° |
| C10 | C9 | C8 | H6 | 125.5° | 140.1° |
| C10 | C9 | H8 | H9 | 129.7° | 131.3° |
| C9 | C10 | H10 | H11 | 129.2° | 131.2° |
| C9 | C10 | C11 | H12 | 103.5° | 89.1° |
| C9 | C10 | C11 | H13 | 129.4° | 139.9° |
| O1 | C1 | C2 | N4 | 179.4° | 179.8° |
| O1 | C1 | N4 | C12 | 2.2° | 4.9° |
| O1 | C1 | C2 | H1 | 125.1° | 120.2° |
| O1 | C1 | C2 | H2 | 115.9° | 119.7° |
| O1 | C1 | N4 | H19 | 177.8° | 175.1° |
| C2 | C1 | N4 | C12 | 178.4° | 175.3° |
| C1 | C2 | H1 | H2 | 118.5° | 120.0° |
| C1 | C2 | C3 | H3 | 50.4° | 60.0° |
| C1 | C2 | C3 | H4 | 170.2° | 60.0° |
| C2 | C1 | N4 | H19 | 1.6° | 4.7° |
| C1 | N4 | C12 | H19 | 180.0° | 180.0° |
| C1 | N4 | C12 | C13 | 10.7° | 35.2° |
| C1 | N4 | C12 | C16 | 171.4° | 145.1° |
| N4 | C1 | C2 | H1 | 55.6° | 60.0° |
| N4 | C1 | C2 | H2 | 63.5° | 60.0° |
| N4 | C12 | C13 | C16 | 177.9° | 179.7° |
| N4 | C12 | C13 | C14 | 178.2° | 179.7° |
| N4 | C12 | C16 | C15 | 179.5° | 179.7° |
| N4 | C12 | C13 | H14 | 1.8° | 0.2° |
| N4 | C12 | C16 | H17 | 0.5° | 0.2° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | N5 | 0.8° | 0.0° |
| C13 | C12 | C16 | C15 | 1.4° | 0.0° |
| C12 | C13 | C14 | H15 | 179.2° | 180.0° |
| C13 | C12 | C16 | H17 | 178.6° | 180.0° |
| C13 | C12 | N4 | H19 | 169.3° | 144.8° |
| C14 | C13 | C12 | C16 | 0.2° | 0.0° |
| C13 | C14 | N5 | H15 | 180.0° | 180.0° |
| C13 | C14 | N5 | C15 | 0.6° | 0.0° |
| C12 | C16 | C15 | H17 | 180.0° | 180.0° |
| C12 | C16 | C15 | N5 | 1.7° | 0.0° |
| C16 | C12 | C13 | H14 | 179.7° | 180.0° |
| C12 | C16 | C15 | H16 | 178.3° | 179.9° |
| C16 | C12 | N4 | H19 | 8.6° | 35.0° |
| C14 | N5 | C15 | C16 | 0.7° | 0.0° |
| N5 | C14 | C13 | H14 | 179.2° | 180.0° |
| C14 | N5 | C15 | H16 | 179.3° | 179.9° |
| C16 | C15 | N5 | H16 | 180.0° | 179.9° |
| C15 | N5 | C14 | H15 | 179.4° | 180.0° |
| N5 | C15 | C16 | H17 | 178.3° | 179.9° |
| H1 | C2 | C3 | H3 | 70.0° | 180.0° |
| H1 | C2 | C3 | H4 | 49.7° | 60.0° |
| H2 | C2 | C3 | H3 | 170.9° | 60.0° |
| H2 | C2 | C3 | H4 | 69.4° | 180.0° |
| H3 | C3 | N1 | H7 | 55.9° | 120.0° |
| H4 | C3 | N1 | H7 | 175.7° | 120.0° |
| H6 | C8 | C9 | H8 | 118.1° | 105.4° |
| H6 | C8 | C9 | H9 | 9.1° | 25.5° |
| H6 | C8 | C11 | H12 | 8.9° | 25.5° |
| H6 | C8 | C11 | H13 | 118.2° | 105.5° |
| H8 | C9 | C10 | H10 | 114.2° | 25.5° |
| H8 | C9 | C10 | H11 | 12.7° | 105.4° |
| H9 | C9 | C10 | H10 | 13.0° | 156.3° |
| H9 | C9 | C10 | H11 | 139.9° | 25.5° |
| H10 | C10 | C11 | H12 | 13.1° | 156.3° |
| H10 | C10 | C11 | H13 | 114.0° | 25.4° |
| H11 | C10 | C11 | H12 | 140.0° | 25.5° |
| H11 | C10 | C11 | H13 | 12.9° | 105.5° |
| H14 | C13 | C14 | H15 | 0.8° | 0.0° |
| H16 | C15 | C16 | H17 | 1.7° | 0.0° |
