A1IOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C4 | C2 | sing | 1.53Å | 1.54Å | |
| C13 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.42Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C6 | O2 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| N4 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C14 | C8 | sing | 1.54Å | 1.56Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C10 | N2 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| N2 | C9 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | C16 | sing | 1.54Å | 1.55Å | |
| C15 | C16 | sing | 1.54Å | 1.55Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C4 | 103.7° | 109.5° |
| O1 | C5 | C6 | 112.0° | 109.5° |
| O1 | C5 | H10 | 108.5° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | C5 | C6 | 118.0° | 109.5° |
| C5 | C4 | C2 | 118.2° | 109.5° |
| C5 | C4 | H9 | 107.3° | 109.5° |
| C5 | C4 | H8 | 107.3° | 109.5° |
| C4 | C5 | H10 | 107.2° | 109.4° |
| C5 | C6 | N1 | 117.9° | 120.0° |
| C5 | C6 | O2 | 120.2° | 120.0° |
| C6 | C5 | H10 | 107.1° | 109.5° |
| C4 | C2 | C3 | 110.3° | 109.5° |
| C4 | C2 | C1 | 115.6° | 109.4° |
| C2 | C4 | H9 | 107.3° | 109.5° |
| C2 | C4 | H8 | 107.2° | 109.5° |
| C4 | C2 | H4 | 107.5° | 109.5° |
| N3 | C13 | C12 | 107.2° | 107.2° |
| C13 | N3 | N4 | 111.9° | 110.2° |
| N3 | C13 | H19 | 126.4° | 126.4° |
| C13 | N3 | H20 | 124.0° | 124.8° |
| C13 | C12 | C11 | 104.5° | 105.5° |
| C13 | C12 | H18 | 127.8° | 127.2° |
| C12 | C13 | H19 | 126.4° | 126.4° |
| N3 | N4 | C11 | 105.5° | 110.1° |
| N4 | N3 | H20 | 124.0° | 125.0° |
| C12 | C11 | N4 | 110.9° | 107.0° |
| C12 | C11 | C10 | 126.8° | 126.5° |
| C11 | C12 | H18 | 127.8° | 127.2° |
| N1 | C6 | O2 | 121.9° | 120.0° |
| C6 | N1 | C7 | 122.1° | 120.0° |
| C6 | N1 | H12 | 118.9° | 120.0° |
| C3 | C2 | C1 | 108.1° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C3 | C2 | H4 | 107.5° | 109.5° |
| N1 | C7 | C8 | 123.4° | 109.4° |
| N1 | C7 | H13 | 105.9° | 109.5° |
| N1 | C7 | H14 | 105.9° | 109.4° |
| C7 | N1 | H12 | 119.0° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H4 | 107.5° | 109.5° |
| N4 | C11 | C10 | 122.3° | 126.5° |
| C11 | C10 | O3 | 120.0° | 120.0° |
| C11 | C10 | N2 | 115.6° | 120.0° |
| C8 | C14 | C15 | 89.6° | 87.1° |
| C14 | C8 | C7 | 121.8° | 113.7° |
| C14 | C8 | C9 | 110.9° | 113.6° |
| C14 | C8 | C16 | 88.7° | 87.1° |
| C8 | C14 | H21 | 114.2° | 113.6° |
| C8 | C14 | H22 | 114.2° | 113.6° |
| C14 | C15 | C16 | 89.3° | 87.1° |
| C15 | C14 | H21 | 114.2° | 113.6° |
| C15 | C14 | H22 | 114.2° | 113.6° |
| C14 | C15 | H23 | 114.2° | 113.6° |
| C14 | C15 | H24 | 114.2° | 113.6° |
| O3 | C10 | N2 | 124.5° | 120.0° |
| C10 | N2 | C9 | 125.3° | 120.0° |
| C10 | N2 | H17 | 117.3° | 120.0° |
| C7 | C8 | C9 | 109.7° | 112.8° |
| C7 | C8 | C16 | 112.6° | 113.6° |
| C8 | C7 | H13 | 105.9° | 109.5° |
| C8 | C7 | H14 | 105.9° | 109.5° |
| N2 | C9 | C8 | 113.3° | 109.5° |
| N2 | C9 | H16 | 108.5° | 109.4° |
| N2 | C9 | H15 | 108.5° | 109.5° |
| C9 | N2 | H17 | 117.4° | 120.0° |
| C9 | C8 | C16 | 111.6° | 113.7° |
| C8 | C9 | H16 | 108.5° | 109.4° |
| C8 | C9 | H15 | 108.5° | 109.5° |
| C8 | C16 | C15 | 89.0° | 87.1° |
| C8 | C16 | H26 | 114.3° | 113.6° |
| C8 | C16 | H25 | 114.3° | 113.6° |
| C16 | C15 | H23 | 114.2° | 113.6° |
| C16 | C15 | H24 | 114.3° | 113.7° |
| C15 | C16 | H26 | 114.3° | 113.6° |
| C15 | C16 | H25 | 114.3° | 113.6° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 112.9° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H16 | C9 | H15 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H23 | C15 | H24 | 109.5° | 112.9° |
| H26 | C16 | H25 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C4 | C6 | 124.5° | 120.1° |
| O1 | C5 | C4 | H10 | 114.6° | 119.9° |
| O1 | C5 | C6 | H10 | 118.8° | 120.0° |
| O1 | C5 | C4 | C2 | 73.7° | 64.9° |
| O1 | C5 | C6 | N1 | 158.1° | 173.6° |
| O1 | C5 | C6 | O2 | 22.5° | 6.4° |
| O1 | C5 | C4 | H9 | 165.0° | 55.1° |
| O1 | C5 | C4 | H8 | 47.5° | 175.1° |
| C4 | C5 | C6 | H10 | 120.9° | 120.0° |
| C5 | C4 | C2 | H9 | 121.3° | 120.0° |
| C5 | C4 | C2 | H8 | 121.2° | 120.0° |
| C4 | C5 | C6 | N1 | 81.7° | 66.4° |
| C4 | C5 | C6 | O2 | 97.7° | 113.6° |
| C5 | C4 | C2 | C3 | 154.8° | 64.8° |
| C5 | C4 | C2 | C1 | 82.3° | 175.3° |
| C5 | C4 | H9 | H8 | 116.1° | 120.0° |
| C5 | C4 | C2 | H4 | 37.8° | 55.3° |
| C4 | C5 | O1 | H11 | 118.6° | 60.1° |
| C6 | C5 | C4 | C2 | 50.8° | 175.0° |
| C5 | C6 | N1 | O2 | 179.4° | 180.0° |
| C5 | C6 | N1 | C7 | 179.6° | 175.0° |
| C6 | C5 | C4 | H9 | 70.5° | 65.0° |
| C6 | C5 | C4 | H8 | 172.0° | 55.0° |
| C5 | C6 | N1 | H12 | 0.4° | 5.0° |
| C6 | C5 | O1 | H11 | 9.7° | 60.0° |
| C4 | C2 | C3 | C1 | 127.2° | 119.9° |
| C4 | C2 | C3 | H4 | 117.0° | 120.1° |
| C4 | C2 | C1 | H4 | 120.1° | 120.1° |
| C2 | C4 | H9 | H8 | 116.0° | 120.0° |
| C2 | C4 | C5 | H10 | 171.6° | 55.0° |
| C4 | C2 | C3 | H5 | 180.0° | 52.2° |
| C4 | C2 | C3 | H6 | 60.0° | 172.3° |
| C4 | C2 | C3 | H7 | 60.0° | 67.7° |
| C4 | C2 | C1 | H2 | 180.0° | 55.3° |
| C4 | C2 | C1 | H3 | 60.0° | 175.3° |
| C4 | C2 | C1 | H1 | 60.0° | 64.7° |
| N3 | C13 | C12 | H19 | 180.0° | 179.7° |
| C13 | N3 | N4 | H20 | 180.0° | 179.8° |
| N3 | C13 | C12 | C11 | 0.9° | 0.0° |
| C13 | N3 | N4 | C11 | 2.9° | 0.4° |
| N3 | C13 | C12 | H18 | 179.1° | 180.0° |
| C12 | C13 | N3 | N4 | 1.2° | 0.2° |
| C13 | C12 | C11 | H18 | 180.0° | 180.0° |
| C13 | C12 | C11 | N4 | 2.7° | 0.2° |
| C13 | C12 | C11 | C10 | 179.6° | 180.0° |
| C12 | C13 | N3 | H20 | 178.8° | 180.0° |
| N3 | N4 | C11 | C12 | 3.4° | 0.4° |
| N3 | N4 | C11 | C10 | 179.5° | 179.8° |
| N4 | N3 | C13 | H19 | 178.8° | 180.0° |
| C12 | C11 | N4 | C10 | 177.0° | 179.8° |
| C12 | C11 | C10 | O3 | 0.2° | 5.1° |
| C12 | C11 | C10 | N2 | 178.5° | 174.9° |
| C11 | C12 | C13 | H19 | 179.1° | 179.8° |
| C6 | N1 | C7 | H12 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 173.7° | 175.2° |
| N1 | C6 | C5 | H10 | 39.3° | 53.6° |
| C6 | N1 | C7 | H13 | 51.8° | 64.8° |
| C6 | N1 | C7 | H14 | 64.4° | 55.2° |
| O2 | C6 | N1 | C7 | 0.3° | 4.9° |
| O2 | C6 | C5 | H10 | 141.4° | 126.4° |
| O2 | C6 | N1 | H12 | 179.7° | 175.0° |
| C3 | C2 | C1 | H4 | 115.8° | 120.0° |
| C3 | C2 | C4 | H9 | 84.0° | 55.2° |
| C3 | C2 | C4 | H8 | 33.5° | 175.3° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H5 | H7 | 120.0° | 119.9° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 55.9° | 175.3° |
| C3 | C2 | C1 | H3 | 175.9° | 64.8° |
| C3 | C2 | C1 | H1 | 64.1° | 55.3° |
| N1 | C7 | C8 | C14 | 30.4° | 62.6° |
| N1 | C7 | C8 | H13 | 121.9° | 120.0° |
| N1 | C7 | C8 | H14 | 121.9° | 119.9° |
| N1 | C7 | C8 | C9 | 162.3° | 68.7° |
| N1 | C7 | C8 | C16 | 72.8° | 160.1° |
| N1 | C7 | H13 | H14 | 113.7° | 120.0° |
| C1 | C2 | C4 | H9 | 39.0° | 64.7° |
| C1 | C2 | C4 | H8 | 156.5° | 55.3° |
| C1 | C2 | C3 | H5 | 52.8° | 67.7° |
| C1 | C2 | C3 | H6 | 67.2° | 52.4° |
| C1 | C2 | C3 | H7 | 172.8° | 172.4° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| N4 | C11 | C10 | O3 | 176.7° | 175.2° |
| N4 | C11 | C10 | N2 | 2.0° | 4.9° |
| N4 | C11 | C12 | H18 | 177.3° | 179.8° |
| C11 | N4 | N3 | H20 | 177.1° | 179.8° |
| C11 | C10 | O3 | N2 | 178.6° | 180.0° |
| C11 | C10 | N2 | C9 | 174.4° | 175.0° |
| C10 | C11 | C12 | H18 | 0.5° | 0.0° |
| C11 | C10 | N2 | H17 | 5.6° | 5.0° |
| C8 | C14 | C15 | H21 | 116.5° | 114.5° |
| C8 | C14 | C15 | H22 | 116.5° | 114.5° |
| C14 | C8 | C7 | C9 | 131.9° | 131.3° |
| C14 | C8 | C7 | C16 | 103.2° | 97.5° |
| C14 | C8 | C9 | N2 | 53.6° | 174.4° |
| C14 | C8 | C9 | C16 | 97.1° | 97.6° |
| C8 | C14 | C15 | C16 | 14.0° | 25.4° |
| C8 | C14 | H21 | H22 | 129.4° | 131.3° |
| C14 | C8 | C7 | H13 | 152.3° | 177.4° |
| C14 | C8 | C7 | H14 | 91.5° | 57.4° |
| C14 | C8 | C9 | H16 | 174.1° | 65.6° |
| C14 | C8 | C9 | H15 | 67.0° | 54.4° |
| C8 | C14 | C15 | H23 | 102.4° | 89.1° |
| C8 | C14 | C15 | H24 | 130.5° | 140.0° |
| C14 | C8 | C16 | H26 | 102.5° | 89.1° |
| C14 | C8 | C16 | H25 | 130.2° | 140.0° |
| C15 | C14 | C8 | C7 | 130.0° | 139.9° |
| C15 | C14 | C8 | C9 | 98.6° | 89.2° |
| C14 | C15 | C16 | H23 | 116.4° | 114.5° |
| C14 | C15 | C16 | H24 | 116.4° | 114.6° |
| C15 | C14 | H21 | H22 | 129.4° | 131.2° |
| C14 | C15 | H23 | H24 | 129.5° | 131.2° |
| C14 | C15 | C16 | H26 | 102.3° | 89.1° |
| C14 | C15 | C16 | H25 | 130.4° | 140.0° |
| O3 | C10 | N2 | C9 | 4.3° | 5.0° |
| O3 | C10 | N2 | H17 | 175.7° | 175.0° |
| C10 | N2 | C9 | H17 | 180.0° | 180.0° |
| C10 | N2 | C9 | C8 | 93.1° | 178.0° |
| C10 | N2 | C9 | H16 | 27.5° | 62.1° |
| C10 | N2 | C9 | H15 | 146.4° | 58.0° |
| C7 | C8 | C9 | N2 | 83.8° | 54.3° |
| C7 | C8 | C9 | C16 | 125.5° | 131.2° |
| C7 | C8 | C16 | C15 | 138.0° | 140.0° |
| C7 | C8 | C14 | H21 | 113.6° | 105.5° |
| C7 | C8 | C14 | H22 | 13.5° | 25.4° |
| C8 | C7 | H13 | H14 | 113.8° | 120.0° |
| C7 | C8 | C9 | H16 | 36.7° | 65.6° |
| C7 | C8 | C9 | H15 | 155.6° | 174.4° |
| C8 | C7 | N1 | H12 | 6.3° | 4.8° |
| C7 | C8 | C16 | H26 | 21.7° | 25.5° |
| C7 | C8 | C16 | H25 | 105.6° | 105.5° |
| N2 | C9 | C8 | H16 | 120.6° | 119.9° |
| N2 | C9 | C8 | H15 | 120.6° | 120.1° |
| N2 | C9 | C8 | C16 | 150.7° | 76.9° |
| N2 | C9 | H16 | H15 | 118.3° | 120.0° |
| C9 | C8 | C16 | C15 | 98.1° | 89.2° |
| C9 | C8 | C14 | H21 | 17.9° | 25.4° |
| C9 | C8 | C14 | H22 | 144.9° | 156.3° |
| C9 | C8 | C7 | H13 | 75.8° | 51.3° |
| C9 | C8 | C7 | H14 | 40.4° | 171.4° |
| C8 | C9 | H16 | H15 | 118.2° | 120.0° |
| C8 | C9 | N2 | H17 | 86.9° | 2.0° |
| C9 | C8 | C16 | H26 | 145.5° | 156.3° |
| C9 | C8 | C16 | H25 | 18.2° | 25.4° |
| C8 | C16 | C15 | H26 | 116.4° | 114.6° |
| C8 | C16 | C15 | H25 | 116.3° | 114.5° |
| C16 | C8 | C14 | H21 | 130.5° | 140.0° |
| C16 | C8 | C14 | H22 | 102.4° | 89.1° |
| C16 | C8 | C7 | H13 | 49.1° | 79.9° |
| C16 | C8 | C7 | H14 | 165.3° | 40.2° |
| C16 | C8 | C9 | H16 | 88.8° | 163.2° |
| C16 | C8 | C9 | H15 | 30.1° | 43.2° |
| C8 | C16 | C15 | H23 | 102.4° | 89.1° |
| C8 | C16 | C15 | H24 | 130.5° | 140.0° |
| C8 | C16 | H26 | H25 | 129.7° | 131.3° |
| C16 | C15 | C14 | H21 | 130.5° | 140.0° |
| C16 | C15 | C14 | H22 | 102.5° | 89.1° |
| C16 | C15 | H23 | H24 | 129.6° | 131.3° |
| C15 | C16 | H26 | H25 | 129.7° | 131.2° |
| H9 | C4 | C5 | H10 | 50.4° | 175.1° |
| H9 | C4 | C2 | H4 | 159.0° | 175.3° |
| H8 | C4 | C5 | H10 | 67.1° | 64.9° |
| H8 | C4 | C2 | H4 | 83.5° | 64.7° |
| H21 | C14 | C15 | H23 | 14.1° | 25.5° |
| H21 | C14 | C15 | H24 | 113.1° | 105.4° |
| H22 | C14 | C15 | H23 | 141.1° | 156.4° |
| H22 | C14 | C15 | H24 | 14.0° | 25.5° |
| H10 | C5 | O1 | H11 | 127.7° | 180.0° |
| H13 | C7 | N1 | H12 | 128.2° | 115.2° |
| H14 | C7 | N1 | H12 | 115.6° | 124.8° |
| H16 | C9 | N2 | H17 | 152.5° | 118.0° |
| H15 | C9 | N2 | H17 | 33.6° | 122.0° |
| H18 | C12 | C13 | H19 | 0.9° | 0.2° |
| H19 | C13 | N3 | H20 | 1.2° | 0.2° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 63.0° | 172.3° |
| H6 | C3 | C2 | H4 | 177.0° | 67.6° |
| H7 | C3 | C2 | H4 | 56.9° | 52.4° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 59.9° | 64.7° |
| H3 | C1 | C2 | H4 | 60.1° | 55.2° |
| H1 | C1 | C2 | H4 | 179.9° | 175.3° |
| H23 | C15 | C16 | H26 | 141.3° | 156.4° |
| H23 | C15 | C16 | H25 | 14.0° | 25.4° |
| H24 | C15 | C16 | H26 | 14.1° | 25.5° |
| H24 | C15 | C16 | H25 | 113.2° | 105.5° |
