A1IGB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.52Å | 1.53Å | |
| C8 | N2 | sing | 1.46Å | 1.51Å | |
| C12 | N2 | sing | 1.49Å | 1.50Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| N2 | C7 | sing | 1.46Å | 1.53Å | |
| O4 | C6 | doub | 1.21Å | 1.24Å | |
| O2 | C13 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.55Å | 1.58Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| C7 | C14 | sing | 1.55Å | 1.54Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C14 | O3 | sing | 1.43Å | 1.43Å | |
| N1 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.53Å | 54.27Å | |
| C2 | C1 | sing | 1.53Å | 0.00Å | |
| C2 | H4 | sing | 1.09Å | 0.00Å | |
| C2 | H16 | sing | 1.09Å | 0.00Å | |
| C1 | H24 | sing | 1.09Å | 0.00Å | |
| C1 | H25 | sing | 1.09Å | 0.00Å | |
| C1 | H26 | sing | 1.09Å | 0.00Å | |
| N2 | H27 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 112.9° | 110.6° |
| C10 | C9 | C8 | 107.8° | 110.7° |
| C10 | C9 | H9 | 109.9° | 109.2° |
| C10 | C9 | H10 | 109.9° | 109.2° |
| C9 | C10 | H19 | 108.6° | 109.3° |
| C9 | C10 | H20 | 108.6° | 109.2° |
| C10 | C11 | O1 | 102.7° | 109.9° |
| C10 | C11 | C12 | 111.1° | 107.5° |
| C10 | C11 | H11 | 111.2° | 109.9° |
| C11 | C10 | H19 | 108.6° | 109.3° |
| C11 | C10 | H20 | 108.6° | 109.3° |
| C9 | C8 | N2 | 116.5° | 107.8° |
| C8 | C9 | H9 | 109.9° | 109.2° |
| C8 | C9 | H10 | 109.9° | 109.3° |
| C9 | C8 | H17 | 107.7° | 109.8° |
| C9 | C8 | H18 | 107.7° | 109.7° |
| O1 | C11 | C12 | 107.9° | 109.8° |
| C11 | O1 | H1 | 109.5° | 114.0° |
| O1 | C11 | H11 | 112.6° | 109.8° |
| C11 | C12 | N2 | 107.9° | 107.4° |
| C11 | C12 | C13 | 119.7° | 113.6° |
| C12 | C11 | H11 | 111.0° | 109.9° |
| C11 | C12 | H21 | 109.3° | 110.8° |
| C8 | N2 | C12 | 116.2° | 108.3° |
| C8 | N2 | C7 | 119.4° | 116.0° |
| N2 | C8 | H17 | 107.7° | 109.9° |
| N2 | C8 | H18 | 107.7° | 109.8° |
| C8 | N2 | H27 | 103.9° | 109.3° |
| N2 | C12 | C13 | 100.4° | 102.2° |
| C12 | N2 | C7 | 107.7° | 105.2° |
| N2 | C12 | H21 | 109.7° | 111.0° |
| C12 | N2 | H27 | 104.0° | 108.5° |
| C12 | C13 | O2 | 115.0° | 111.0° |
| C12 | C13 | C14 | 103.3° | 101.9° |
| C12 | C13 | H12 | 108.4° | 110.9° |
| C13 | C12 | H21 | 109.4° | 111.4° |
| N2 | C7 | C6 | 113.9° | 110.2° |
| N2 | C7 | C14 | 98.7° | 105.9° |
| N2 | C7 | H15 | 108.7° | 110.3° |
| C7 | N2 | H27 | 103.7° | 109.2° |
| O4 | C6 | C7 | 120.9° | 120.0° |
| O4 | C6 | N1 | 118.8° | 120.0° |
| O2 | C13 | C14 | 112.3° | 110.9° |
| O2 | C13 | H12 | 109.7° | 110.8° |
| C13 | O2 | H22 | 109.5° | 114.0° |
| C13 | C14 | C7 | 108.7° | 105.0° |
| C13 | C14 | O3 | 108.7° | 110.3° |
| C14 | C13 | H12 | 107.7° | 110.9° |
| C13 | C14 | H13 | 108.5° | 110.3° |
| C6 | C7 | C14 | 117.9° | 110.1° |
| C7 | C6 | N1 | 120.2° | 120.0° |
| C6 | C7 | H15 | 108.6° | 110.1° |
| C7 | C14 | O3 | 111.2° | 110.3° |
| C7 | C14 | H13 | 109.0° | 110.5° |
| C14 | C7 | H15 | 108.5° | 110.1° |
| C6 | N1 | C5 | 124.2° | 120.0° |
| C6 | N1 | H14 | 117.9° | 120.0° |
| O3 | C14 | H13 | 110.6° | 110.3° |
| C14 | O3 | H23 | 109.5° | 114.0° |
| N1 | C5 | C4 | 116.5° | 109.5° |
| N1 | C5 | H7 | 107.7° | 109.5° |
| N1 | C5 | H8 | 107.7° | 109.4° |
| C5 | N1 | H14 | 117.9° | 120.0° |
| C5 | C4 | C3 | 115.9° | 109.5° |
| C5 | C4 | H5 | 107.9° | 109.5° |
| C5 | C4 | H6 | 107.8° | 109.4° |
| C4 | C5 | H7 | 107.7° | 109.5° |
| C4 | C5 | H8 | 107.7° | 109.4° |
| C4 | C3 | H2 | 118.3° | 109.5° |
| C4 | C3 | H3 | 118.3° | 109.5° |
| C3 | C4 | H5 | 107.8° | 109.5° |
| C3 | C4 | H6 | 107.8° | 109.5° |
| C4 | C3 | C2 | 69.8° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.4° |
| H2 | C3 | C2 | 118.3° | 109.5° |
| H3 | C3 | C2 | 118.3° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.2° |
| H17 | C8 | H18 | 109.5° | 109.8° |
| H19 | C10 | H20 | 109.5° | 109.2° |
| C3 | C2 | C1 | 90.0° | 109.5° |
| C3 | C2 | H4 | 90.0° | 109.5° |
| C3 | C2 | H16 | 90.0° | 109.4° |
| C1 | C2 | H4 | 90.0° | 109.5° |
| C1 | C2 | H16 | 90.0° | 109.5° |
| C2 | C1 | H24 | 90.0° | 109.5° |
| C2 | C1 | H25 | 90.0° | 109.5° |
| C2 | C1 | H26 | 90.0° | 109.5° |
| H4 | C2 | H16 | 90.0° | 109.4° |
| H24 | C1 | H25 | 90.0° | 109.4° |
| H24 | C1 | H26 | 90.0° | 109.5° |
| H25 | C1 | H26 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H19 | 120.5° | 120.4° |
| C9 | C10 | C11 | H20 | 120.5° | 120.3° |
| C10 | C9 | C8 | H9 | 119.8° | 120.3° |
| C10 | C9 | C8 | H10 | 119.7° | 120.3° |
| C9 | C10 | C11 | O1 | 177.9° | 175.1° |
| C9 | C10 | C11 | C12 | 62.7° | 55.6° |
| C10 | C9 | C8 | N2 | 45.6° | 57.7° |
| C10 | C9 | H9 | H10 | 120.7° | 119.3° |
| C9 | C10 | C11 | H11 | 61.4° | 64.0° |
| C10 | C9 | C8 | H17 | 75.4° | 61.9° |
| C10 | C9 | C8 | H18 | 166.7° | 177.3° |
| C9 | C10 | H19 | H20 | 118.4° | 119.4° |
| C11 | C10 | C9 | C8 | 54.1° | 53.0° |
| C10 | C11 | O1 | C12 | 117.4° | 118.0° |
| C10 | C11 | O1 | H11 | 119.7° | 121.0° |
| C10 | C11 | C12 | H11 | 124.3° | 119.6° |
| C10 | C11 | C12 | N2 | 56.6° | 63.6° |
| C10 | C11 | C12 | C13 | 170.3° | 175.9° |
| C10 | C11 | O1 | H1 | 180.0° | 61.9° |
| C11 | C10 | C9 | H9 | 173.9° | 67.3° |
| C11 | C10 | C9 | H10 | 65.6° | 173.4° |
| C11 | C10 | H19 | H20 | 118.5° | 119.4° |
| C10 | C11 | C12 | H21 | 62.6° | 57.7° |
| C9 | C8 | N2 | H17 | 121.0° | 119.6° |
| C9 | C8 | N2 | H18 | 121.0° | 119.5° |
| C9 | C8 | N2 | C12 | 46.4° | 66.6° |
| C9 | C8 | N2 | C7 | 178.1° | 175.5° |
| C8 | C9 | H9 | H10 | 120.8° | 119.4° |
| C9 | C8 | H17 | H18 | 116.8° | 120.7° |
| C8 | C9 | C10 | H19 | 174.7° | 173.4° |
| C8 | C9 | C10 | H20 | 66.4° | 67.3° |
| C9 | C8 | N2 | H27 | 67.1° | 51.5° |
| O1 | C11 | C12 | H11 | 123.9° | 120.9° |
| O1 | C11 | C12 | N2 | 168.5° | 176.9° |
| O1 | C11 | C12 | C13 | 77.8° | 64.6° |
| O1 | C11 | C10 | H19 | 61.6° | 64.6° |
| O1 | C11 | C10 | H20 | 57.4° | 54.8° |
| O1 | C11 | C12 | H21 | 49.3° | 61.8° |
| C11 | C12 | N2 | C8 | 49.0° | 71.0° |
| C11 | C12 | N2 | C13 | 126.0° | 119.8° |
| C11 | C12 | N2 | H21 | 118.9° | 121.3° |
| C11 | C12 | C13 | H21 | 127.1° | 126.0° |
| C11 | C12 | N2 | C7 | 174.0° | 164.3° |
| C11 | C12 | C13 | O2 | 29.0° | 37.4° |
| C11 | C12 | C13 | C14 | 151.7° | 155.6° |
| C12 | C11 | O1 | H1 | 62.6° | 179.9° |
| C11 | C12 | C13 | H12 | 94.2° | 86.3° |
| C12 | C11 | C10 | H19 | 176.7° | 176.0° |
| C12 | C11 | C10 | H20 | 57.7° | 64.7° |
| C11 | C12 | N2 | H27 | 64.4° | 47.5° |
| C8 | N2 | C12 | C7 | 137.0° | 124.6° |
| C8 | N2 | C12 | H27 | 113.5° | 118.5° |
| C8 | N2 | C12 | C13 | 175.1° | 169.2° |
| C8 | N2 | C7 | H27 | 114.8° | 124.0° |
| C8 | N2 | C7 | C6 | 49.1° | 30.6° |
| C8 | N2 | C7 | C14 | 174.9° | 149.7° |
| N2 | C8 | C9 | H9 | 165.4° | 62.6° |
| N2 | C8 | C9 | H10 | 74.1° | 178.0° |
| C8 | N2 | C7 | H15 | 72.1° | 91.2° |
| N2 | C8 | H17 | H18 | 116.9° | 120.8° |
| C8 | N2 | C12 | H21 | 69.9° | 50.2° |
| N2 | C12 | C13 | H21 | 115.3° | 118.6° |
| C12 | N2 | C7 | H27 | 109.8° | 116.3° |
| N2 | C12 | C13 | O2 | 88.7° | 77.9° |
| N2 | C12 | C13 | C14 | 34.1° | 40.3° |
| C12 | N2 | C7 | C6 | 86.3° | 89.1° |
| C12 | N2 | C7 | C14 | 39.5° | 30.0° |
| N2 | C12 | C11 | H11 | 67.7° | 56.0° |
| N2 | C12 | C13 | H12 | 148.2° | 158.4° |
| C12 | N2 | C7 | H15 | 152.5° | 149.2° |
| C12 | N2 | C8 | H17 | 74.6° | 53.1° |
| C12 | N2 | C8 | H18 | 167.4° | 173.9° |
| C13 | C12 | N2 | C7 | 48.0° | 44.5° |
| C12 | C13 | O2 | C14 | 117.8° | 112.6° |
| C12 | C13 | O2 | H12 | 122.5° | 123.7° |
| C12 | C13 | C14 | H12 | 114.6° | 118.1° |
| C12 | C13 | C14 | C7 | 11.2° | 22.2° |
| C12 | C13 | C14 | O3 | 132.5° | 141.1° |
| C13 | C12 | C11 | H11 | 46.0° | 56.3° |
| C12 | C13 | C14 | H13 | 107.2° | 96.8° |
| C12 | C13 | O2 | H22 | 180.0° | 174.0° |
| C13 | C12 | N2 | H27 | 61.6° | 72.3° |
| N2 | C7 | C6 | O4 | 5.4° | 36.4° |
| N2 | C7 | C14 | C13 | 16.0° | 4.0° |
| N2 | C7 | C6 | C14 | 115.0° | 116.5° |
| N2 | C7 | C6 | H15 | 121.2° | 121.8° |
| N2 | C7 | C14 | H15 | 113.1° | 119.2° |
| N2 | C7 | C6 | N1 | 172.5° | 143.6° |
| N2 | C7 | C14 | O3 | 103.7° | 114.9° |
| N2 | C7 | C14 | H13 | 134.1° | 122.9° |
| C7 | N2 | C8 | H17 | 57.1° | 64.9° |
| C7 | N2 | C8 | H18 | 60.9° | 55.9° |
| C7 | N2 | C12 | H21 | 67.1° | 74.4° |
| O4 | C6 | C7 | N1 | 177.8° | 180.0° |
| O4 | C6 | C7 | C14 | 109.6° | 80.1° |
| O4 | C6 | N1 | C5 | 11.2° | 0.1° |
| O4 | C6 | N1 | H14 | 168.8° | 180.0° |
| O4 | C6 | C7 | H15 | 126.6° | 158.2° |
| O2 | C13 | C14 | H12 | 120.8° | 123.6° |
| O2 | C13 | C14 | C7 | 113.3° | 96.0° |
| O2 | C13 | C14 | O3 | 7.9° | 22.9° |
| O2 | C13 | C14 | H13 | 128.2° | 145.0° |
| O2 | C13 | C12 | H21 | 156.1° | 163.5° |
| C13 | C14 | C7 | C6 | 107.1° | 115.2° |
| C13 | C14 | C7 | O3 | 119.7° | 118.9° |
| C13 | C14 | C7 | H13 | 118.1° | 118.9° |
| C13 | C14 | O3 | H13 | 119.0° | 122.1° |
| C13 | C14 | C7 | H15 | 129.1° | 123.2° |
| C14 | C13 | C12 | H21 | 81.2° | 78.3° |
| C14 | C13 | O2 | H22 | 62.1° | 61.4° |
| C13 | C14 | O3 | H23 | 180.0° | 61.5° |
| C6 | C7 | C14 | H15 | 123.8° | 121.6° |
| C6 | C7 | C14 | O3 | 133.2° | 126.0° |
| C7 | C6 | N1 | C5 | 170.9° | 179.9° |
| C6 | C7 | C14 | H13 | 11.0° | 3.8° |
| C7 | C6 | N1 | H14 | 9.1° | 0.1° |
| C6 | C7 | N2 | H27 | 163.9° | 154.6° |
| C14 | C7 | C6 | N1 | 72.6° | 99.9° |
| C7 | C14 | O3 | H13 | 121.3° | 122.3° |
| C7 | C14 | C13 | H12 | 125.8° | 140.3° |
| C7 | C14 | O3 | H23 | 60.3° | 177.0° |
| C14 | C7 | N2 | H27 | 70.2° | 86.3° |
| C6 | N1 | C5 | H14 | 180.0° | 179.9° |
| C6 | N1 | C5 | C4 | 108.5° | 180.0° |
| C6 | N1 | C5 | H7 | 12.5° | 60.0° |
| C6 | N1 | C5 | H8 | 130.4° | 60.1° |
| N1 | C6 | C7 | H15 | 51.2° | 21.8° |
| O3 | C14 | C13 | H12 | 112.9° | 100.8° |
| O3 | C14 | C7 | H15 | 9.4° | 4.3° |
| N1 | C5 | C4 | H7 | 121.0° | 120.1° |
| N1 | C5 | C4 | H8 | 121.0° | 119.9° |
| N1 | C5 | C4 | C3 | 98.9° | 180.0° |
| N1 | C5 | C4 | H5 | 22.0° | 59.9° |
| N1 | C5 | C4 | H6 | 140.2° | 60.0° |
| N1 | C5 | H7 | H8 | 116.8° | 120.0° |
| C5 | C4 | C3 | H5 | 120.9° | 120.0° |
| C5 | C4 | C3 | H6 | 120.9° | 120.0° |
| C5 | C4 | C3 | H2 | 139.6° | 60.0° |
| C5 | C4 | C3 | H3 | 3.6° | 60.0° |
| C5 | C4 | H5 | H6 | 117.1° | 120.0° |
| C4 | C5 | H7 | H8 | 116.8° | 120.0° |
| C4 | C5 | N1 | H14 | 71.5° | 0.1° |
| C5 | C4 | C3 | C2 | 108.4° | 179.9° |
| C4 | C3 | H2 | H3 | 139.5° | 120.0° |
| C4 | C3 | H2 | C2 | 81.0° | 120.0° |
| C4 | C3 | H3 | C2 | 81.0° | 120.0° |
| C3 | C4 | H5 | H6 | 117.1° | 120.0° |
| C3 | C4 | C5 | H7 | 140.1° | 60.0° |
| C3 | C4 | C5 | H8 | 22.1° | 60.0° |
| C4 | C3 | C2 | C1 | 90.0° | 180.0° |
| C4 | C3 | C2 | H4 | 90.0° | 60.0° |
| C4 | C3 | C2 | H16 | 90.0° | 60.0° |
| H1 | O1 | C11 | H11 | 60.3° | 59.1° |
| H2 | C3 | H3 | C2 | 139.5° | 120.0° |
| H2 | C3 | C4 | H5 | 99.5° | 60.0° |
| H2 | C3 | C4 | H6 | 18.7° | 180.0° |
| H2 | C3 | C2 | C1 | 90.0° | 60.0° |
| H2 | C3 | C2 | H4 | 90.0° | 180.0° |
| H2 | C3 | C2 | H16 | 90.0° | 60.0° |
| H3 | C3 | C4 | H5 | 124.6° | 180.0° |
| H3 | C3 | C4 | H6 | 117.3° | 60.0° |
| H3 | C3 | C2 | C1 | 90.0° | 60.0° |
| H3 | C3 | C2 | H4 | 90.0° | 60.0° |
| H3 | C3 | C2 | H16 | 90.0° | 180.0° |
| H5 | C4 | C5 | H7 | 99.0° | NaN° |
| H5 | C4 | C5 | H8 | 143.1° | 60.0° |
| H5 | C4 | C3 | C2 | 12.6° | 60.0° |
| H6 | C4 | C5 | H7 | 19.2° | 60.0° |
| H6 | C4 | C5 | H8 | 98.8° | 180.0° |
| H6 | C4 | C3 | C2 | 130.7° | 60.0° |
| H7 | C5 | N1 | H14 | 167.5° | 119.9° |
| H8 | C5 | N1 | H14 | 49.6° | 120.0° |
| H9 | C9 | C8 | H17 | 44.4° | 177.7° |
| H9 | C9 | C8 | H18 | 73.6° | 57.0° |
| H9 | C9 | C10 | H19 | 65.6° | 53.0° |
| H9 | C9 | C10 | H20 | 53.4° | 172.4° |
| H10 | C9 | C8 | H17 | 164.9° | 58.3° |
| H10 | C9 | C8 | H18 | 46.9° | 62.4° |
| H10 | C9 | C10 | H19 | 54.9° | 66.3° |
| H10 | C9 | C10 | H20 | 173.9° | 53.1° |
| H11 | C11 | C10 | H19 | 59.1° | 56.4° |
| H11 | C11 | C10 | H20 | 178.1° | 175.8° |
| H11 | C11 | C12 | H21 | 173.2° | 177.3° |
| H12 | C13 | C14 | H13 | 7.4° | 21.3° |
| H12 | C13 | C12 | H21 | 32.9° | 39.7° |
| H12 | C13 | O2 | H22 | 57.5° | 62.3° |
| H13 | C14 | C7 | H15 | 112.8° | 117.9° |
| H13 | C14 | O3 | H23 | 61.0° | 60.7° |
| H15 | C7 | N2 | H27 | 42.8° | 32.8° |
| H17 | C8 | N2 | H27 | 171.9° | 171.1° |
| H18 | C8 | N2 | H27 | 53.9° | 68.0° |
| H21 | C12 | N2 | H27 | 176.6° | 168.8° |
| C3 | C2 | C1 | H4 | 90.0° | 120.0° |
| C3 | C2 | C1 | H16 | 90.0° | 120.0° |
| C3 | C2 | H4 | H16 | 90.0° | 120.0° |
| C3 | C2 | C1 | H24 | 90.0° | 60.0° |
| C3 | C2 | C1 | H25 | 90.0° | 60.0° |
| C3 | C2 | C1 | H26 | 90.0° | 180.0° |
| C1 | C2 | H4 | H16 | 90.0° | 120.0° |
| C2 | C1 | H24 | H25 | 90.0° | 120.0° |
| C2 | C1 | H24 | H26 | 90.0° | 120.0° |
| C2 | C1 | H25 | H26 | 90.0° | 120.0° |
| H4 | C2 | C1 | H24 | 90.0° | 180.0° |
| H4 | C2 | C1 | H25 | 90.0° | 60.0° |
| H4 | C2 | C1 | H26 | 90.0° | 60.0° |
| H16 | C2 | C1 | H24 | 90.0° | 60.0° |
| H16 | C2 | C1 | H25 | 90.0° | 180.0° |
| H16 | C2 | C1 | H26 | 90.0° | 60.0° |
| H24 | C1 | H25 | H26 | 90.0° | 120.0° |
