2IO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| O2 | C12 | doub | 1.21Å | 1.23Å | |
| N2 | C12 | sing | 1.34Å | 1.33Å | |
| N2 | C7 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C12 | C5 | sing | 1.50Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.50Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| C6 | N1 | sing | 1.34Å | 1.33Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C9 | C8 | 109.6° | 109.5° |
| C11 | C9 | C10 | 110.5° | 109.4° |
| C9 | C11 | H19 | 109.5° | 109.4° |
| C9 | C11 | H20 | 109.5° | 109.5° |
| C9 | C11 | H21 | 109.5° | 109.5° |
| C11 | C9 | H15 | 108.0° | 109.5° |
| C3 | C2 | C1 | 110.6° | 109.5° |
| C3 | C2 | C4 | 112.2° | 109.5° |
| C3 | C2 | H4 | 107.9° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C8 | C9 | C10 | 112.6° | 109.5° |
| C9 | C8 | C7 | 117.1° | 109.4° |
| C9 | C8 | H14 | 107.5° | 109.5° |
| C9 | C8 | H13 | 107.5° | 109.5° |
| C8 | C9 | H15 | 108.0° | 109.5° |
| C9 | C10 | H17 | 109.5° | 109.4° |
| C9 | C10 | H16 | 109.5° | 109.5° |
| C9 | C10 | H18 | 109.5° | 109.5° |
| C10 | C9 | H15 | 108.0° | 109.5° |
| C8 | C7 | N2 | 113.0° | 109.1° |
| C8 | C7 | C6 | 109.9° | 109.1° |
| C8 | C7 | H12 | 106.9° | 109.1° |
| C7 | C8 | H14 | 107.5° | 109.5° |
| C7 | C8 | H13 | 107.5° | 109.5° |
| O2 | C12 | N2 | 122.1° | 118.6° |
| O2 | C12 | C5 | 119.3° | 118.6° |
| C12 | N2 | C7 | 125.4° | 122.8° |
| N2 | C12 | C5 | 118.3° | 122.8° |
| C12 | N2 | H22 | 117.3° | 118.6° |
| N2 | C7 | C6 | 111.7° | 111.3° |
| N2 | C7 | H12 | 107.9° | 109.1° |
| C7 | N2 | H22 | 117.3° | 118.6° |
| C1 | C2 | C4 | 110.6° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.7° | 109.5° |
| C12 | C5 | C4 | 109.5° | 109.1° |
| C12 | C5 | N1 | 111.8° | 111.3° |
| C12 | C5 | H10 | 107.4° | 109.1° |
| C2 | C4 | C5 | 115.8° | 109.4° |
| C4 | C2 | H4 | 107.7° | 109.5° |
| C2 | C4 | H9 | 107.9° | 109.5° |
| C2 | C4 | H8 | 107.9° | 109.5° |
| C7 | C6 | N1 | 118.6° | 122.7° |
| C7 | C6 | O1 | 119.3° | 118.6° |
| C6 | C7 | H12 | 107.2° | 109.1° |
| C4 | C5 | N1 | 112.7° | 109.1° |
| C5 | C4 | H9 | 107.9° | 109.5° |
| C5 | C4 | H8 | 107.8° | 109.4° |
| C4 | C5 | H10 | 107.1° | 109.1° |
| C5 | N1 | C6 | 126.3° | 122.8° |
| N1 | C5 | H10 | 108.1° | 109.1° |
| C5 | N1 | H11 | 116.8° | 118.6° |
| N1 | C6 | O1 | 121.8° | 118.7° |
| C6 | N1 | H11 | 116.8° | 118.6° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H17 | C10 | H16 | 109.5° | 109.4° |
| H17 | C10 | H18 | 109.4° | 109.5° |
| H16 | C10 | H18 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.4° | 109.5° |
| H19 | C11 | H21 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.4° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H14 | C8 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C9 | C8 | C10 | 123.5° | 119.9° |
| C11 | C9 | C8 | H15 | 117.4° | 120.0° |
| C11 | C9 | C10 | H15 | 117.9° | 120.0° |
| C11 | C9 | C8 | C7 | 155.8° | 65.7° |
| C11 | C9 | C10 | H17 | 180.0° | 175.1° |
| C11 | C9 | C10 | H16 | 60.0° | 55.2° |
| C11 | C9 | C10 | H18 | 60.0° | 64.9° |
| C9 | C11 | H19 | H20 | 120.0° | 120.0° |
| C9 | C11 | H19 | H21 | 120.0° | 120.0° |
| C9 | C11 | H20 | H21 | 120.0° | 120.0° |
| C11 | C9 | C8 | H14 | 34.7° | 174.3° |
| C11 | C9 | C8 | H13 | 83.1° | 54.3° |
| C3 | C2 | C1 | C4 | 125.0° | 120.0° |
| C3 | C2 | C1 | H4 | 117.6° | 120.1° |
| C3 | C2 | C4 | H4 | 118.6° | 120.1° |
| C3 | C2 | C4 | C5 | 60.3° | 66.0° |
| C3 | C2 | C1 | H3 | 180.0° | 64.8° |
| C3 | C2 | C1 | H2 | 60.0° | 55.2° |
| C3 | C2 | C1 | H1 | 60.0° | 175.1° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | H9 | 178.8° | 54.0° |
| C3 | C2 | C4 | H8 | 60.6° | 174.1° |
| C8 | C9 | C10 | H15 | 119.1° | 120.1° |
| C9 | C8 | C7 | H14 | 121.1° | 120.0° |
| C9 | C8 | C7 | H13 | 121.1° | 120.0° |
| C9 | C8 | C7 | N2 | 69.3° | 62.6° |
| C9 | C8 | C7 | C6 | 56.2° | 175.6° |
| C8 | C9 | C10 | H17 | 57.0° | 55.1° |
| C8 | C9 | C10 | H16 | 63.0° | 64.8° |
| C8 | C9 | C10 | H18 | 177.0° | 175.1° |
| C8 | C9 | C11 | H19 | 180.0° | 60.0° |
| C8 | C9 | C11 | H20 | 60.0° | 180.0° |
| C8 | C9 | C11 | H21 | 60.0° | 60.0° |
| C9 | C8 | C7 | H12 | 172.1° | 56.6° |
| C9 | C8 | H14 | H13 | 116.5° | 120.0° |
| C10 | C9 | C8 | C7 | 80.7° | 174.4° |
| C9 | C10 | H17 | H16 | 120.0° | 120.0° |
| C9 | C10 | H17 | H18 | 120.0° | 120.1° |
| C9 | C10 | H16 | H18 | 120.0° | 120.1° |
| C10 | C9 | C11 | H19 | 55.3° | 180.0° |
| C10 | C9 | C11 | H20 | 64.7° | 60.0° |
| C10 | C9 | C11 | H21 | 175.3° | 60.0° |
| C10 | C9 | C8 | H14 | 158.1° | 54.4° |
| C10 | C9 | C8 | H13 | 40.4° | 65.6° |
| C8 | C7 | N2 | C12 | 150.6° | 100.9° |
| C8 | C7 | N2 | C6 | 124.5° | 120.4° |
| C8 | C7 | N2 | H12 | 118.0° | 119.2° |
| C8 | C7 | C6 | H12 | 115.8° | 119.1° |
| C8 | C7 | C6 | N1 | 128.0° | 100.7° |
| C8 | C7 | C6 | O1 | 46.1° | 79.3° |
| C7 | C8 | H14 | H13 | 116.5° | 120.1° |
| C7 | C8 | C9 | H15 | 38.4° | 54.3° |
| C8 | C7 | N2 | H22 | 29.4° | 79.0° |
| O2 | C12 | N2 | C5 | 173.9° | 179.6° |
| O2 | C12 | N2 | C7 | 158.7° | 179.8° |
| O2 | C12 | C5 | C4 | 52.8° | 79.5° |
| O2 | C12 | C5 | N1 | 178.4° | 160.0° |
| O2 | C12 | C5 | H10 | 63.2° | 39.6° |
| O2 | C12 | N2 | H22 | 21.3° | 0.3° |
| C12 | N2 | C7 | H22 | 180.0° | 179.9° |
| C12 | N2 | C7 | C6 | 26.1° | 19.5° |
| N2 | C12 | C5 | C4 | 121.3° | 100.8° |
| N2 | C12 | C5 | N1 | 4.3° | 19.6° |
| N2 | C12 | C5 | H10 | 122.7° | 140.1° |
| C12 | N2 | C7 | H12 | 91.4° | 139.9° |
| C7 | N2 | C12 | C5 | 27.4° | 0.2° |
| N2 | C7 | C6 | H12 | 118.0° | 120.5° |
| N2 | C7 | C6 | N1 | 1.7° | 19.7° |
| N2 | C7 | C6 | O1 | 172.3° | 160.2° |
| N2 | C7 | C8 | H14 | 51.8° | 57.4° |
| N2 | C7 | C8 | H13 | 169.6° | 177.4° |
| C1 | C2 | C4 | H4 | 117.4° | 119.9° |
| C1 | C2 | C4 | C5 | 175.7° | 174.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | C4 | H9 | 54.7° | 66.0° |
| C1 | C2 | C4 | H8 | 63.4° | 54.1° |
| C12 | C5 | C4 | C2 | 80.3° | 177.1° |
| C12 | C5 | C4 | N1 | 125.1° | 121.8° |
| C12 | C5 | C4 | H10 | 116.2° | 119.1° |
| C12 | C5 | N1 | H10 | 118.0° | 120.5° |
| C12 | C5 | N1 | C6 | 19.6° | 19.4° |
| C12 | C5 | C4 | H9 | 158.7° | 57.1° |
| C12 | C5 | C4 | H8 | 40.6° | 62.9° |
| C12 | C5 | N1 | H11 | 160.4° | 160.5° |
| C5 | C12 | N2 | H22 | 152.7° | 179.9° |
| C2 | C4 | C5 | H9 | 121.0° | 120.0° |
| C2 | C4 | C5 | H8 | 120.9° | 120.0° |
| C2 | C4 | C5 | N1 | 44.8° | 61.1° |
| C4 | C2 | C1 | H3 | 55.0° | 55.1° |
| C4 | C2 | C1 | H2 | 175.0° | 175.1° |
| C4 | C2 | C1 | H1 | 64.9° | 64.9° |
| C4 | C2 | C3 | H6 | 56.0° | 60.0° |
| C4 | C2 | C3 | H5 | 64.0° | 60.0° |
| C4 | C2 | C3 | H7 | 176.0° | 180.0° |
| C2 | C4 | H9 | H8 | 117.1° | 120.1° |
| C2 | C4 | C5 | H10 | 163.5° | 58.0° |
| C7 | C6 | N1 | C5 | 20.6° | 0.1° |
| C7 | C6 | N1 | O1 | 173.9° | 179.9° |
| C6 | C7 | C8 | H14 | 177.3° | 64.4° |
| C6 | C7 | C8 | H13 | 64.9° | 55.6° |
| C7 | C6 | N1 | H11 | 159.5° | 179.9° |
| C6 | C7 | N2 | H22 | 153.9° | 160.6° |
| C4 | C5 | N1 | H10 | 118.2° | 119.1° |
| C4 | C5 | N1 | C6 | 143.5° | 101.0° |
| C5 | C4 | C2 | H4 | 58.3° | 54.1° |
| C5 | C4 | H9 | H8 | 117.1° | 120.0° |
| C4 | C5 | N1 | H11 | 36.5° | 79.0° |
| C5 | N1 | C6 | H11 | 180.0° | 180.0° |
| C5 | N1 | C6 | O1 | 165.6° | 180.0° |
| N1 | C5 | C4 | H9 | 76.2° | 178.9° |
| N1 | C5 | C4 | H8 | 165.7° | 58.9° |
| C6 | N1 | C5 | H10 | 98.3° | 139.9° |
| N1 | C6 | C7 | H12 | 116.2° | 140.2° |
| O1 | C6 | C7 | H12 | 69.7° | 39.8° |
| O1 | C6 | N1 | H11 | 14.4° | 0.1° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 62.4° | 175.1° |
| H2 | C1 | C2 | H4 | 57.6° | 64.9° |
| H1 | C1 | C2 | H4 | 177.6° | 55.1° |
| H17 | C10 | H16 | H18 | 120.0° | 120.0° |
| H17 | C10 | C9 | H15 | 62.1° | 65.0° |
| H16 | C10 | C9 | H15 | 177.9° | 175.1° |
| H18 | C10 | C9 | H15 | 57.9° | 55.1° |
| H19 | C11 | H20 | H21 | 120.0° | 120.0° |
| H19 | C11 | C9 | H15 | 62.6° | 60.0° |
| H20 | C11 | C9 | H15 | 177.4° | 59.9° |
| H21 | C11 | C9 | H15 | 57.4° | 180.0° |
| H4 | C2 | C3 | H6 | 62.5° | 180.0° |
| H4 | C2 | C3 | H5 | 177.5° | 60.0° |
| H4 | C2 | C3 | H7 | 57.5° | 60.0° |
| H4 | C2 | C4 | H9 | 62.7° | 174.1° |
| H4 | C2 | C4 | H8 | 179.2° | 65.8° |
| H6 | C3 | H5 | H7 | 120.0° | 120.0° |
| H9 | C4 | C5 | H10 | 42.6° | 62.0° |
| H8 | C4 | C5 | H10 | 75.6° | 177.9° |
| H10 | C5 | N1 | H11 | 81.7° | 40.1° |
| H12 | C7 | C8 | H14 | 66.8° | 176.6° |
| H12 | C7 | C8 | H13 | 51.0° | 63.4° |
| H12 | C7 | N2 | H22 | 88.6° | 40.2° |
| H14 | C8 | C9 | H15 | 82.7° | 65.7° |
| H13 | C8 | C9 | H15 | 159.5° | 174.4° |
