IKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | C3 | sing | 1.50Å | 1.50Å | |
| N1 | C4 | sing | 1.47Å | 1.49Å | |
| C3 | C2 | doub | 1.30Å | 1.35Å | |
| C4 | C8 | sing | 1.55Å | 1.52Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C2 | C5 | sing | 1.49Å | 1.50Å | |
| O5 | C12 | doub | 1.21Å | 1.26Å | |
| O2 | C9 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.55Å | 1.55Å | |
| C5 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | N2 | sing | 1.34Å | 1.37Å | |
| C12 | O4 | sing | 1.34Å | 1.26Å | |
| C12 | C10 | sing | 1.51Å | 1.52Å | |
| O1 | C7 | sing | 1.43Å | 1.45Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.54Å | 1.56Å | |
| N2 | C6 | sing | 1.49Å | 1.46Å | |
| C6 | C11 | sing | 1.51Å | 1.55Å | |
| C11 | O6 | doub | 1.21Å | 1.26Å | |
| C11 | O3 | sing | 1.34Å | 1.26Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C3 | 112.4° | 109.8° |
| C1 | N1 | C4 | 115.0° | 111.0° |
| N1 | C1 | H1 | 108.7° | 109.5° |
| N1 | C1 | H2 | 108.7° | 109.4° |
| C1 | N1 | H14 | 108.1° | 111.0° |
| C1 | C3 | C2 | 123.5° | 122.4° |
| C3 | C1 | H1 | 108.7° | 109.4° |
| C3 | C1 | H2 | 108.7° | 109.4° |
| C1 | C3 | H4 | 118.3° | 118.8° |
| N1 | C4 | C8 | 110.4° | 108.0° |
| N1 | C4 | C5 | 110.5° | 109.2° |
| N1 | C4 | H5 | 111.5° | 112.8° |
| C4 | N1 | H14 | 108.1° | 111.0° |
| C3 | C2 | C5 | 121.8° | 123.9° |
| C3 | C2 | H3 | 119.1° | 118.0° |
| C2 | C3 | H4 | 118.2° | 118.8° |
| C8 | C4 | C5 | 102.1° | 101.4° |
| C4 | C8 | C9 | 106.6° | 108.4° |
| C4 | C8 | C7 | 104.7° | 102.3° |
| C8 | C4 | H5 | 111.1° | 112.5° |
| C4 | C8 | H9 | 113.0° | 113.4° |
| C4 | C5 | C2 | 114.2° | 111.1° |
| C4 | C5 | O1 | 105.3° | 105.9° |
| C5 | C4 | H5 | 110.8° | 112.3° |
| C4 | C5 | H6 | 108.7° | 109.7° |
| C2 | C5 | O1 | 109.1° | 111.0° |
| C5 | C2 | H3 | 119.1° | 118.1° |
| C2 | C5 | H6 | 109.3° | 109.7° |
| O5 | C12 | O4 | 126.6° | 120.0° |
| O5 | C12 | C10 | 116.6° | 120.1° |
| O2 | C9 | C8 | 125.9° | 124.8° |
| O2 | C9 | N2 | 124.8° | 124.8° |
| C9 | C8 | C7 | 105.9° | 104.2° |
| C8 | C9 | N2 | 109.3° | 110.4° |
| C9 | C8 | H9 | 113.2° | 113.3° |
| C8 | C7 | O1 | 107.2° | 107.5° |
| C8 | C7 | C10 | 116.4° | 112.1° |
| C8 | C7 | C6 | 105.3° | 103.0° |
| C7 | C8 | H9 | 112.6° | 114.3° |
| C5 | O1 | C7 | 105.6° | 110.1° |
| O1 | C5 | H6 | 110.2° | 109.4° |
| C9 | N2 | C6 | 114.4° | 111.7° |
| C9 | N2 | H7 | 122.8° | 124.0° |
| O4 | C12 | C10 | 116.8° | 120.0° |
| C12 | O4 | H13 | 109.5° | 117.0° |
| C12 | C10 | C7 | 117.6° | 109.4° |
| C12 | C10 | H10 | 107.4° | 109.5° |
| C12 | C10 | H11 | 107.4° | 109.5° |
| O1 | C7 | C10 | 106.0° | 111.9° |
| O1 | C7 | C6 | 106.8° | 109.8° |
| C10 | C7 | C6 | 114.6° | 112.0° |
| C7 | C10 | H10 | 107.4° | 109.4° |
| C7 | C10 | H11 | 107.4° | 109.5° |
| C7 | C6 | N2 | 105.1° | 104.5° |
| C7 | C6 | C11 | 114.4° | 110.8° |
| C7 | C6 | H8 | 108.1° | 110.9° |
| N2 | C6 | C11 | 111.5° | 110.2° |
| C6 | N2 | H7 | 122.8° | 124.3° |
| N2 | C6 | H8 | 109.4° | 110.2° |
| C6 | C11 | O6 | 115.6° | 120.0° |
| C6 | C11 | O3 | 116.9° | 120.0° |
| C11 | C6 | H8 | 108.2° | 110.1° |
| O6 | C11 | O3 | 127.5° | 119.9° |
| C11 | O3 | H12 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.3° |
| H10 | C10 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C3 | H1 | 120.4° | 120.1° |
| N1 | C1 | C3 | H2 | 120.4° | 120.1° |
| C1 | N1 | C4 | H14 | 120.8° | 123.9° |
| N1 | C1 | C3 | C2 | 14.4° | 21.3° |
| C1 | N1 | C4 | C8 | 168.2° | 175.3° |
| C1 | N1 | C4 | C5 | 56.1° | 65.8° |
| N1 | C1 | H1 | H2 | 118.6° | 119.9° |
| N1 | C1 | C3 | H4 | 165.5° | 158.8° |
| C1 | N1 | C4 | H5 | 67.7° | 59.8° |
| C3 | C1 | N1 | C4 | 43.6° | 54.2° |
| C1 | C3 | C2 | H4 | 180.0° | 180.0° |
| C1 | C3 | C2 | C5 | 1.0° | 0.1° |
| C3 | C1 | H1 | H2 | 118.6° | 119.8° |
| C1 | C3 | C2 | H3 | 179.1° | 179.9° |
| C3 | C1 | N1 | H14 | 164.4° | 178.2° |
| N1 | C4 | C8 | C5 | 117.5° | 114.7° |
| N1 | C4 | C8 | H5 | 124.3° | 125.1° |
| N1 | C4 | C5 | H5 | 124.2° | 125.9° |
| N1 | C4 | C5 | C2 | 38.4° | 41.7° |
| N1 | C4 | C8 | C9 | 149.9° | 168.0° |
| N1 | C4 | C8 | C7 | 98.1° | 82.3° |
| N1 | C4 | C5 | O1 | 81.2° | 78.9° |
| C4 | N1 | C1 | H1 | 164.1° | 65.9° |
| C4 | N1 | C1 | H2 | 76.8° | 174.3° |
| N1 | C4 | C5 | H6 | 160.7° | 163.1° |
| N1 | C4 | C8 | H9 | 24.9° | 41.3° |
| C3 | C2 | C5 | C4 | 11.6° | 10.4° |
| C3 | C2 | C5 | H3 | 180.0° | 180.0° |
| C3 | C2 | C5 | O1 | 105.8° | 107.1° |
| C2 | C3 | C1 | H1 | 134.9° | 98.9° |
| C2 | C3 | C1 | H2 | 106.0° | 141.4° |
| C3 | C2 | C5 | H6 | 133.6° | 131.9° |
| C8 | C4 | C5 | H5 | 118.4° | 120.3° |
| C8 | C4 | C5 | C2 | 155.8° | 155.5° |
| C4 | C8 | C9 | O2 | 70.3° | 57.2° |
| C4 | C8 | C9 | C7 | 111.2° | 108.3° |
| C4 | C8 | C9 | H9 | 124.9° | 126.8° |
| C4 | C8 | C7 | H9 | 123.2° | 122.9° |
| C8 | C4 | C5 | O1 | 36.2° | 34.9° |
| C4 | C8 | C9 | N2 | 110.0° | 122.8° |
| C4 | C8 | C7 | O1 | 2.8° | 20.2° |
| C4 | C8 | C7 | C10 | 121.2° | 103.3° |
| C4 | C8 | C7 | C6 | 110.6° | 136.1° |
| C8 | C4 | C5 | H6 | 81.9° | 83.1° |
| C8 | C4 | N1 | H14 | 71.0° | 60.7° |
| C4 | C5 | C2 | O1 | 117.5° | 117.6° |
| C4 | C5 | C2 | H6 | 122.0° | 121.4° |
| C5 | C4 | C8 | C9 | 92.6° | 77.2° |
| C5 | C4 | C8 | C7 | 19.4° | 32.4° |
| C4 | C5 | O1 | H6 | 117.1° | 118.2° |
| C4 | C5 | O1 | C7 | 39.2° | 23.4° |
| C4 | C5 | C2 | H3 | 168.3° | 169.6° |
| C5 | C4 | C8 | H9 | 142.4° | 156.0° |
| C5 | C4 | N1 | H14 | 176.9° | 170.2° |
| C2 | C5 | O1 | H6 | 120.0° | 121.1° |
| C2 | C5 | O1 | C7 | 162.1° | 144.1° |
| C5 | C2 | C3 | H4 | 179.1° | 179.9° |
| C2 | C5 | C4 | H5 | 85.7° | 84.2° |
| O5 | C12 | O4 | C10 | 179.6° | 180.0° |
| O5 | C12 | C10 | C7 | 1.4° | 0.0° |
| O5 | C12 | C10 | H10 | 122.5° | 120.0° |
| O5 | C12 | C10 | H11 | 119.8° | 120.0° |
| O5 | C12 | O4 | H13 | 0.0° | 0.0° |
| O2 | C9 | C8 | N2 | 179.7° | 180.0° |
| O2 | C9 | C8 | C7 | 178.5° | 165.5° |
| O2 | C9 | N2 | C6 | 179.8° | 178.7° |
| O2 | C9 | N2 | H7 | 0.2° | 1.2° |
| O2 | C9 | C8 | H9 | 54.6° | 69.6° |
| C9 | C8 | C7 | H9 | 124.3° | 124.2° |
| C9 | C8 | C7 | O1 | 115.3° | 92.6° |
| C9 | C8 | C7 | C10 | 126.3° | 143.9° |
| C9 | C8 | C7 | C6 | 1.9° | 23.3° |
| C8 | C9 | N2 | C6 | 0.1° | 1.2° |
| C9 | C8 | C4 | H5 | 25.6° | 43.0° |
| C8 | C9 | N2 | H7 | 180.0° | 178.8° |
| C8 | C7 | O1 | C5 | 26.1° | 1.7° |
| C7 | C8 | C9 | N2 | 1.2° | 14.5° |
| C8 | C7 | C10 | C12 | 55.7° | 173.0° |
| C8 | C7 | O1 | C10 | 125.0° | 123.6° |
| C8 | C7 | O1 | C6 | 112.4° | 111.3° |
| C8 | C7 | C10 | C6 | 123.5° | 115.2° |
| C8 | C7 | C6 | N2 | 1.9° | 24.0° |
| C8 | C7 | C6 | C11 | 124.6° | 94.7° |
| C7 | C8 | C4 | H5 | 137.6° | 152.6° |
| C8 | C7 | C6 | H8 | 114.8° | 142.7° |
| C8 | C7 | C10 | H10 | 65.4° | 53.0° |
| C8 | C7 | C10 | H11 | 176.9° | 67.0° |
| C5 | O1 | C7 | C10 | 151.1° | 125.2° |
| C5 | O1 | C7 | C6 | 86.3° | 109.7° |
| O1 | C5 | C2 | H3 | 74.2° | 72.8° |
| O1 | C5 | C4 | H5 | 154.7° | 155.2° |
| C9 | N2 | C6 | C7 | 1.3° | 16.6° |
| C9 | N2 | C6 | H7 | 180.0° | 179.9° |
| C9 | N2 | C6 | C11 | 125.8° | 102.5° |
| C9 | N2 | C6 | H8 | 114.6° | 135.8° |
| N2 | C9 | C8 | H9 | 125.1° | 110.4° |
| O4 | C12 | C10 | C7 | 178.2° | 180.0° |
| O4 | C12 | C10 | H10 | 57.1° | 60.0° |
| O4 | C12 | C10 | H11 | 60.6° | 60.0° |
| C12 | C10 | C7 | O1 | 63.3° | 66.0° |
| C12 | C10 | C7 | H10 | 121.1° | 120.0° |
| C12 | C10 | C7 | H11 | 121.2° | 120.0° |
| C12 | C10 | C7 | C6 | 179.2° | 57.8° |
| C12 | C10 | H10 | H11 | 116.3° | 120.0° |
| C10 | C12 | O4 | H13 | 179.5° | 180.0° |
| O1 | C7 | C10 | C6 | 117.4° | 123.8° |
| O1 | C7 | C6 | N2 | 115.7° | 90.3° |
| O1 | C7 | C6 | C11 | 121.7° | 151.1° |
| C7 | O1 | C5 | H6 | 78.0° | 94.8° |
| O1 | C7 | C6 | H8 | 1.1° | 28.4° |
| O1 | C7 | C8 | H9 | 120.4° | 143.2° |
| O1 | C7 | C10 | H10 | 175.5° | 174.0° |
| O1 | C7 | C10 | H11 | 57.8° | 54.0° |
| C10 | C7 | C6 | N2 | 127.3° | 144.7° |
| C10 | C7 | C6 | C11 | 4.7° | 26.0° |
| C10 | C7 | C6 | H8 | 115.9° | 96.6° |
| C10 | C7 | C8 | H9 | 2.0° | 19.7° |
| C7 | C10 | H10 | H11 | 116.3° | 120.0° |
| C7 | C6 | N2 | C11 | 124.5° | 119.1° |
| C7 | C6 | N2 | H8 | 115.9° | 119.2° |
| C7 | C6 | C11 | H8 | 120.6° | 123.1° |
| C7 | C6 | C11 | O6 | 99.3° | 96.6° |
| C7 | C6 | C11 | O3 | 79.8° | 83.4° |
| C7 | C6 | N2 | H7 | 178.7° | 163.5° |
| C6 | C7 | C8 | H9 | 126.2° | 100.9° |
| C6 | C7 | C10 | H10 | 58.1° | 62.2° |
| C6 | C7 | C10 | H11 | 59.6° | 177.8° |
| N2 | C6 | C11 | H8 | 120.3° | 121.7° |
| N2 | C6 | C11 | O6 | 19.7° | 18.5° |
| N2 | C6 | C11 | O3 | 161.1° | 161.5° |
| C6 | C11 | O6 | O3 | 179.1° | 180.0° |
| C11 | C6 | N2 | H7 | 54.2° | 77.4° |
| C6 | C11 | O3 | H12 | 179.0° | 180.0° |
| O6 | C11 | C6 | H8 | 140.0° | 140.3° |
| O6 | C11 | O3 | H12 | 0.0° | 0.0° |
| O3 | C11 | C6 | H8 | 40.8° | 39.7° |
| H1 | C1 | C3 | H4 | 45.1° | 81.1° |
| H1 | C1 | N1 | H14 | 75.1° | 58.1° |
| H2 | C1 | C3 | H4 | 74.0° | 38.6° |
| H2 | C1 | N1 | H14 | 44.0° | 61.7° |
| H3 | C2 | C3 | H4 | 0.9° | 0.0° |
| H3 | C2 | C5 | H6 | 46.3° | 48.1° |
| H5 | C4 | C5 | H6 | 36.6° | 37.2° |
| H5 | C4 | C8 | H9 | 99.4° | 83.8° |
| H5 | C4 | N1 | H14 | 53.1° | 64.1° |
| H7 | N2 | C6 | H8 | 65.4° | 44.3° |
