1K6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O40 | C39 | doub | 1.21Å | 1.33Å | |
| C39 | C34 | sing | 1.51Å | 1.54Å | |
| C37 | C35 | sing | 1.53Å | 1.57Å | |
| C37 | C38 | sing | 1.53Å | 1.56Å | |
| O33 | C32 | sing | 1.43Å | 1.44Å | |
| C35 | C34 | sing | 1.53Å | 1.56Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C34 | C32 | sing | 1.53Å | 1.55Å | |
| C32 | C30 | sing | 1.51Å | 1.48Å | |
| C30 | O31 | doub | 1.21Å | 1.22Å | |
| C39 | H2 | sing | 1.08Å | 1.08Å | |
| C34 | H4 | sing | 1.09Å | 1.10Å | |
| C35 | H5 | sing | 1.09Å | 1.10Å | |
| C37 | H6 | sing | 1.09Å | 1.10Å | |
| C37 | H7 | sing | 1.09Å | 1.10Å | |
| C38 | H8 | sing | 1.09Å | 1.10Å | |
| C38 | H9 | sing | 1.09Å | 1.10Å | |
| C38 | H10 | sing | 1.09Å | 1.10Å | |
| C36 | H11 | sing | 1.09Å | 1.10Å | |
| C36 | H12 | sing | 1.09Å | 1.10Å | |
| C36 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| O33 | H15 | sing | 0.97Å | 0.95Å | |
| C30 | OXT | sing | 1.34Å | 141.78Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O40 | C39 | C34 | 123.0° | 120.0° |
| O40 | C39 | H2 | 118.5° | 120.0° |
| C39 | C34 | C35 | 110.5° | 109.5° |
| C39 | C34 | C32 | 113.1° | 109.5° |
| C34 | C39 | H2 | 118.5° | 120.0° |
| C39 | C34 | H4 | 107.6° | 109.5° |
| C35 | C37 | C38 | 114.7° | 109.5° |
| C37 | C35 | C34 | 115.0° | 109.5° |
| C37 | C35 | C36 | 108.0° | 109.5° |
| C37 | C35 | H5 | 106.6° | 109.5° |
| C35 | C37 | H6 | 108.2° | 109.5° |
| C35 | C37 | H7 | 108.1° | 109.5° |
| C38 | C37 | H6 | 108.1° | 109.5° |
| C38 | C37 | H7 | 108.2° | 109.5° |
| C37 | C38 | H8 | 109.5° | 109.5° |
| C37 | C38 | H9 | 109.5° | 109.5° |
| C37 | C38 | H10 | 109.5° | 109.5° |
| O33 | C32 | C34 | 113.2° | 109.4° |
| O33 | C32 | C30 | 106.6° | 109.5° |
| O33 | C32 | H14 | 110.4° | 109.4° |
| C32 | O33 | H15 | 109.5° | 113.9° |
| C34 | C35 | C36 | 113.4° | 109.5° |
| C35 | C34 | C32 | 110.6° | 109.5° |
| C35 | C34 | H4 | 107.3° | 109.5° |
| C34 | C35 | H5 | 106.6° | 109.5° |
| C36 | C35 | H5 | 106.7° | 109.5° |
| C35 | C36 | H11 | 109.5° | 109.5° |
| C35 | C36 | H12 | 109.4° | 109.5° |
| C35 | C36 | H13 | 109.5° | 109.5° |
| C34 | C32 | C30 | 108.1° | 109.5° |
| C32 | C34 | H4 | 107.5° | 109.4° |
| C34 | C32 | H14 | 108.8° | 109.5° |
| C32 | C30 | O31 | 117.5° | 120.0° |
| C30 | C32 | H14 | 109.7° | 109.5° |
| C32 | C30 | OXT | 44.1° | 119.9° |
| O31 | C30 | OXT | 106.3° | 120.0° |
| H6 | C37 | H7 | 109.5° | 109.5° |
| H8 | C38 | H9 | 109.5° | 109.5° |
| H8 | C38 | H10 | 109.4° | 109.5° |
| H9 | C38 | H10 | 109.4° | 109.4° |
| H11 | C36 | H12 | 109.5° | 109.4° |
| H11 | C36 | H13 | 109.4° | 109.4° |
| H12 | C36 | H13 | 109.5° | 109.5° |
| C30 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O40 | C39 | C34 | H2 | 180.0° | 179.8° |
| O40 | C39 | C34 | C35 | 94.0° | 120.0° |
| O40 | C39 | C34 | C32 | 141.4° | 119.9° |
| O40 | C39 | C34 | H4 | 22.9° | 0.0° |
| C39 | C34 | C35 | C37 | 50.5° | 60.0° |
| C39 | C34 | C32 | O33 | 52.5° | 55.1° |
| C39 | C34 | C35 | C32 | 126.0° | 120.0° |
| C39 | C34 | C35 | H4 | 117.0° | 120.0° |
| C39 | C34 | C35 | C36 | 175.4° | 180.0° |
| C39 | C34 | C32 | H4 | 118.6° | 120.0° |
| C39 | C34 | C32 | C30 | 65.3° | 64.9° |
| C39 | C34 | C35 | H5 | 67.4° | 60.0° |
| C39 | C34 | C32 | H14 | 175.6° | 175.0° |
| C35 | C37 | C38 | H6 | 120.8° | 120.0° |
| C35 | C37 | C38 | H7 | 120.7° | 120.0° |
| C37 | C35 | C34 | C36 | 124.9° | 120.0° |
| C37 | C35 | C34 | H5 | 117.9° | 120.0° |
| C37 | C35 | C36 | H5 | 114.2° | 120.0° |
| C37 | C35 | C34 | C32 | 176.5° | 180.0° |
| C37 | C35 | C34 | H4 | 66.5° | 60.0° |
| C35 | C37 | H6 | H7 | 117.6° | 120.0° |
| C35 | C37 | C38 | H8 | 180.0° | 180.0° |
| C35 | C37 | C38 | H9 | 60.0° | 60.0° |
| C35 | C37 | C38 | H10 | 60.0° | 60.0° |
| C37 | C35 | C36 | H11 | 180.0° | 60.0° |
| C37 | C35 | C36 | H12 | 60.0° | 60.0° |
| C37 | C35 | C36 | H13 | 60.0° | 180.0° |
| C38 | C37 | C35 | C34 | 48.5° | 175.0° |
| C38 | C37 | C35 | C36 | 79.2° | 65.0° |
| C38 | C37 | C35 | H5 | 166.4° | 55.0° |
| C38 | C37 | H6 | H7 | 117.6° | 120.0° |
| C37 | C38 | H8 | H9 | 120.0° | 120.0° |
| C37 | C38 | H8 | H10 | 120.0° | 120.0° |
| C37 | C38 | H9 | H10 | 120.0° | 120.0° |
| O33 | C32 | C34 | C35 | 72.0° | 65.0° |
| O33 | C32 | C34 | C30 | 117.9° | 120.0° |
| O33 | C32 | C34 | H14 | 123.1° | 119.9° |
| O33 | C32 | C30 | H14 | 119.6° | 120.0° |
| O33 | C32 | C30 | O31 | 133.3° | 5.0° |
| O33 | C32 | C34 | H4 | 171.2° | 175.1° |
| O33 | C32 | C30 | OXT | 141.5° | 175.0° |
| C34 | C35 | C36 | H5 | 117.1° | 120.0° |
| C35 | C34 | C32 | H4 | 116.9° | 120.0° |
| C35 | C34 | C32 | C30 | 170.2° | 175.0° |
| C35 | C34 | C39 | H2 | 86.0° | 59.7° |
| C34 | C35 | C37 | H6 | 72.2° | 65.0° |
| C34 | C35 | C37 | H7 | 169.2° | 55.0° |
| C34 | C35 | C36 | H11 | 51.4° | 60.0° |
| C34 | C35 | C36 | H12 | 68.6° | 180.0° |
| C34 | C35 | C36 | H13 | 171.4° | 60.0° |
| C35 | C34 | C32 | H14 | 51.1° | 55.0° |
| C36 | C35 | C34 | C32 | 58.5° | 60.0° |
| C36 | C35 | C34 | H4 | 58.4° | 60.0° |
| C36 | C35 | C37 | H6 | 160.0° | 55.0° |
| C36 | C35 | C37 | H7 | 41.5° | 175.0° |
| C35 | C36 | H11 | H12 | 120.0° | 120.0° |
| C35 | C36 | H11 | H13 | 120.0° | 120.1° |
| C35 | C36 | H12 | H13 | 120.0° | 120.1° |
| C34 | C32 | C30 | H14 | 118.5° | 120.1° |
| C34 | C32 | C30 | O31 | 104.7° | 115.0° |
| C32 | C34 | C39 | H2 | 38.6° | 60.3° |
| C32 | C34 | C35 | H5 | 58.7° | 60.0° |
| C34 | C32 | O33 | H15 | 180.0° | 60.0° |
| C34 | C32 | C30 | OXT | 19.5° | 65.0° |
| C32 | C30 | O31 | OXT | 46.3° | 180.0° |
| C30 | C32 | C34 | H4 | 53.3° | 55.0° |
| C30 | C32 | O33 | H15 | 61.3° | 60.0° |
| C32 | C30 | OXT | HXT | 90.0° | 180.0° |
| O31 | C30 | C32 | H14 | 13.8° | 125.0° |
| O31 | C30 | OXT | HXT | 90.0° | 0.0° |
| H2 | C39 | C34 | H4 | 157.1° | 179.7° |
| H4 | C34 | C35 | H5 | 175.6° | 180.0° |
| H4 | C34 | C32 | H14 | 65.7° | 65.0° |
| H5 | C35 | C37 | H6 | 45.7° | 175.0° |
| H5 | C35 | C37 | H7 | 72.8° | 65.0° |
| H5 | C35 | C36 | H11 | 65.7° | 180.0° |
| H5 | C35 | C36 | H12 | 174.2° | 60.0° |
| H5 | C35 | C36 | H13 | 54.2° | 60.0° |
| H6 | C37 | C38 | H8 | 59.2° | 60.0° |
| H6 | C37 | C38 | H9 | 179.2° | 179.9° |
| H6 | C37 | C38 | H10 | 60.8° | 60.0° |
| H7 | C37 | C38 | H8 | 59.3° | 60.0° |
| H7 | C37 | C38 | H9 | 60.8° | 60.1° |
| H7 | C37 | C38 | H10 | 179.3° | 180.0° |
| H8 | C38 | H9 | H10 | 120.0° | 120.0° |
| H11 | C36 | H12 | H13 | 120.0° | 119.9° |
| H14 | C32 | O33 | H15 | 57.8° | 180.0° |
| H14 | C32 | C30 | OXT | 99.0° | 55.1° |
