6KL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OA4 | CA4 | doub | 1.21Å | 1.23Å | |
| CA4 | CM4 | sing | 1.51Å | 1.54Å | |
| CA4 | N4 | sing | 1.35Å | 1.36Å | |
| O1A | C1 | doub | 1.21Å | 1.25Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| N4 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| N5 | C10 | sing | 1.35Å | 1.36Å | |
| N5 | C5 | sing | 1.47Å | 1.48Å | |
| O8 | C8 | sing | 1.43Å | 1.43Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C2 | O6 | sing | 1.43Å | 1.46Å | |
| C2 | O2 | sing | 1.43Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | O7 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O9 | sing | 1.43Å | 1.42Å | |
| O2 | CM2 | sing | 1.43Å | 1.44Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| CM4 | H11 | sing | 1.09Å | 1.10Å | |
| CM4 | H12 | sing | 1.09Å | 1.10Å | |
| CM4 | H13 | sing | 1.09Å | 1.10Å | |
| CM2 | H14 | sing | 1.09Å | 1.10Å | |
| CM2 | H15 | sing | 1.09Å | 1.10Å | |
| CM2 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OA4 | CA4 | CM4 | 119.0° | 120.0° |
| OA4 | CA4 | N4 | 125.3° | 120.0° |
| CM4 | CA4 | N4 | 115.6° | 120.0° |
| CA4 | CM4 | H11 | 109.5° | 109.4° |
| CA4 | CM4 | H12 | 109.5° | 109.5° |
| CA4 | CM4 | H13 | 109.5° | 109.4° |
| CA4 | N4 | C4 | 125.5° | 120.0° |
| CA4 | N4 | H10 | 117.2° | 120.0° |
| O1A | C1 | O1B | 126.6° | 120.0° |
| O1A | C1 | C2 | 117.8° | 120.0° |
| C11 | C10 | N5 | 116.0° | 120.1° |
| C11 | C10 | O10 | 119.0° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.4° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| N4 | C4 | C5 | 113.4° | 109.5° |
| N4 | C4 | C3 | 103.2° | 109.5° |
| N4 | C4 | H4 | 110.7° | 109.7° |
| C4 | N4 | H10 | 117.2° | 120.0° |
| C5 | C4 | C3 | 109.8° | 109.0° |
| C4 | C5 | N5 | 113.1° | 109.5° |
| C4 | C5 | C6 | 105.6° | 109.2° |
| C5 | C4 | H4 | 109.5° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C4 | C3 | C2 | 115.5° | 109.1° |
| C4 | C3 | H32 | 108.0° | 109.6° |
| C4 | C3 | H31 | 107.9° | 109.6° |
| C3 | C4 | H4 | 110.0° | 109.6° |
| C10 | N5 | C5 | 123.1° | 120.0° |
| N5 | C10 | O10 | 125.1° | 120.0° |
| C10 | N5 | HN5 | 118.4° | 120.0° |
| N5 | C5 | C6 | 110.4° | 109.5° |
| C5 | N5 | HN5 | 118.5° | 119.9° |
| N5 | C5 | H5 | 109.8° | 109.5° |
| O8 | C8 | C7 | 109.9° | 109.5° |
| O8 | C8 | C9 | 106.1° | 109.5° |
| O8 | C8 | H8 | 110.2° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.1° |
| O1B | C1 | C2 | 115.6° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | C3 | 109.6° | 109.5° |
| C1 | C2 | O6 | 110.5° | 109.5° |
| C1 | C2 | O2 | 108.2° | 109.5° |
| C5 | C6 | C7 | 114.1° | 109.5° |
| C5 | C6 | O6 | 108.9° | 109.4° |
| C6 | C5 | H5 | 109.0° | 109.6° |
| C5 | C6 | H6 | 108.5° | 109.5° |
| C3 | C2 | O6 | 113.5° | 109.4° |
| C3 | C2 | O2 | 107.3° | 109.5° |
| C2 | C3 | H32 | 107.9° | 109.5° |
| C2 | C3 | H31 | 108.0° | 109.5° |
| C7 | C6 | O6 | 106.9° | 109.4° |
| C6 | C7 | C8 | 110.5° | 109.5° |
| C6 | C7 | O7 | 108.6° | 109.5° |
| C7 | C6 | H6 | 108.5° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.5° |
| C6 | O6 | C2 | 121.1° | 114.0° |
| O6 | C6 | H6 | 109.9° | 109.5° |
| O6 | C2 | O2 | 107.4° | 109.4° |
| C2 | O2 | CM2 | 117.6° | 114.0° |
| C8 | C7 | O7 | 109.5° | 109.5° |
| C7 | C8 | C9 | 112.7° | 109.5° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C7 | C8 | H8 | 108.7° | 109.5° |
| O7 | C7 | H7 | 110.4° | 109.4° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C8 | C9 | O9 | 104.4° | 109.5° |
| C9 | C8 | H8 | 109.1° | 109.4° |
| C8 | C9 | H92 | 110.7° | 109.5° |
| C8 | C9 | H91 | 110.7° | 109.4° |
| O9 | C9 | H92 | 110.7° | 109.5° |
| O9 | C9 | H91 | 110.7° | 109.4° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| O2 | CM2 | H14 | 109.5° | 109.5° |
| O2 | CM2 | H15 | 109.5° | 109.5° |
| O2 | CM2 | H16 | 109.4° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H113 | C11 | H112 | 109.4° | 109.5° |
| H11 | CM4 | H12 | 109.5° | 109.5° |
| H11 | CM4 | H13 | 109.5° | 109.5° |
| H12 | CM4 | H13 | 109.5° | 109.5° |
| H14 | CM2 | H15 | 109.5° | 109.5° |
| H14 | CM2 | H16 | 109.5° | 109.5° |
| H15 | CM2 | H16 | 109.5° | 109.4° |
| H92 | C9 | H91 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA4 | CA4 | CM4 | N4 | 177.4° | 179.9° |
| OA4 | CA4 | N4 | C4 | 5.6° | 0.0° |
| OA4 | CA4 | N4 | H10 | 174.4° | 179.9° |
| OA4 | CA4 | CM4 | H11 | 0.0° | 180.0° |
| OA4 | CA4 | CM4 | H12 | 120.0° | 60.0° |
| OA4 | CA4 | CM4 | H13 | 120.0° | 60.0° |
| CM4 | CA4 | N4 | C4 | 177.2° | 180.0° |
| CM4 | CA4 | N4 | H10 | 2.8° | 0.0° |
| CA4 | CM4 | H11 | H12 | 120.0° | 120.0° |
| CA4 | CM4 | H11 | H13 | 120.0° | 119.9° |
| CA4 | CM4 | H12 | H13 | 120.0° | 120.0° |
| CA4 | N4 | C4 | H10 | 180.0° | 179.9° |
| CA4 | N4 | C4 | C5 | 130.4° | 155.0° |
| CA4 | N4 | C4 | C3 | 110.8° | 85.5° |
| CA4 | N4 | C4 | H4 | 6.8° | 34.8° |
| N4 | CA4 | CM4 | H11 | 177.4° | 0.1° |
| N4 | CA4 | CM4 | H12 | 57.4° | 120.0° |
| N4 | CA4 | CM4 | H13 | 62.6° | 120.0° |
| O1A | C1 | O1B | C2 | 179.4° | 179.7° |
| O1A | C1 | C2 | C3 | 83.3° | 124.3° |
| O1A | C1 | C2 | O6 | 42.6° | 115.7° |
| O1A | C1 | C2 | O2 | 160.0° | 4.3° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.3° |
| C11 | C10 | N5 | O10 | 178.8° | 180.0° |
| C11 | C10 | N5 | C5 | 179.3° | 180.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| C11 | C10 | N5 | HN5 | 0.7° | 0.0° |
| N4 | C4 | C5 | C3 | 114.9° | 119.8° |
| N4 | C4 | C5 | H4 | 124.2° | 120.3° |
| N4 | C4 | C3 | H4 | 118.1° | 120.3° |
| N4 | C4 | C5 | N5 | 61.2° | 63.2° |
| N4 | C4 | C5 | C6 | 178.0° | 176.9° |
| N4 | C4 | C3 | C2 | 168.9° | 176.8° |
| N4 | C4 | C3 | H32 | 70.3° | 56.9° |
| N4 | C4 | C3 | H31 | 48.0° | 63.3° |
| N4 | C4 | C5 | H5 | 61.1° | 56.9° |
| C5 | C4 | C3 | H4 | 120.6° | 119.8° |
| C4 | C5 | N5 | C10 | 143.6° | 85.0° |
| C4 | C5 | N5 | C6 | 118.0° | 119.7° |
| C4 | C5 | N5 | H5 | 121.7° | 120.1° |
| C4 | C5 | C6 | H5 | 116.8° | 120.0° |
| C5 | C4 | C3 | C2 | 47.6° | 57.0° |
| C4 | C5 | C6 | C7 | 176.5° | 177.6° |
| C4 | C5 | C6 | O6 | 64.1° | 57.6° |
| C5 | C4 | C3 | H32 | 168.5° | 62.9° |
| C5 | C4 | C3 | H31 | 73.3° | 176.9° |
| C4 | C5 | N5 | HN5 | 36.4° | 95.0° |
| C5 | C4 | N4 | H10 | 49.6° | 25.0° |
| C4 | C5 | C6 | H6 | 55.5° | 62.4° |
| C3 | C4 | C5 | N5 | 176.1° | 176.9° |
| C4 | C3 | C2 | C1 | 93.3° | 62.4° |
| C3 | C4 | C5 | C6 | 63.1° | 57.0° |
| C4 | C3 | C2 | H32 | 120.9° | 120.0° |
| C4 | C3 | C2 | H31 | 120.9° | 119.9° |
| C4 | C3 | C2 | O6 | 30.8° | 57.7° |
| C4 | C3 | C2 | O2 | 149.4° | 177.6° |
| C4 | C3 | H32 | H31 | 117.3° | 120.2° |
| C3 | C4 | C5 | H5 | 53.8° | 63.0° |
| C3 | C4 | N4 | H10 | 69.2° | 94.5° |
| C10 | N5 | C5 | HN5 | 180.0° | 180.0° |
| C10 | N5 | C5 | C6 | 98.4° | 155.3° |
| N5 | C10 | C11 | H111 | 178.9° | 180.0° |
| N5 | C10 | C11 | H113 | 61.1° | 60.0° |
| N5 | C10 | C11 | H112 | 58.9° | 60.0° |
| C10 | N5 | C5 | H5 | 21.8° | 35.1° |
| C5 | N5 | C10 | O10 | 0.5° | 0.0° |
| N5 | C5 | C6 | H5 | 120.7° | 120.1° |
| N5 | C5 | C6 | C7 | 54.0° | 62.5° |
| N5 | C5 | C6 | O6 | 173.3° | 177.5° |
| N5 | C5 | C4 | H4 | 63.1° | 57.1° |
| N5 | C5 | C6 | H6 | 67.0° | 57.5° |
| O8 | C8 | C7 | C6 | 52.3° | 60.0° |
| O8 | C8 | C7 | C9 | 118.2° | 120.0° |
| O8 | C8 | C7 | H8 | 120.7° | 120.0° |
| O8 | C8 | C7 | O7 | 172.0° | 180.0° |
| O8 | C8 | C9 | H8 | 118.8° | 120.0° |
| O8 | C8 | C9 | O9 | 171.3° | 65.0° |
| O8 | C8 | C7 | H7 | 67.2° | 60.0° |
| O8 | C8 | C9 | H92 | 69.5° | 175.0° |
| O8 | C8 | C9 | H91 | 52.1° | 55.0° |
| O1B | C1 | C2 | C3 | 96.2° | 56.0° |
| O1B | C1 | C2 | O6 | 138.0° | 63.9° |
| O1B | C1 | C2 | O2 | 20.6° | 176.1° |
| C1 | C2 | C3 | O6 | 124.1° | 120.0° |
| C1 | C2 | C3 | O2 | 117.3° | 120.0° |
| C1 | C2 | O6 | C6 | 89.3° | 58.9° |
| C1 | C2 | O6 | O2 | 117.9° | 120.0° |
| C1 | C2 | O2 | CM2 | 75.6° | 174.7° |
| C2 | C1 | O1B | HO1B | 179.4° | 180.0° |
| C1 | C2 | C3 | H32 | 27.6° | 177.6° |
| C1 | C2 | C3 | H31 | 145.8° | 57.6° |
| O10 | C10 | C11 | H111 | 0.0° | 0.0° |
| O10 | C10 | C11 | H113 | 120.0° | 120.0° |
| O10 | C10 | C11 | H112 | 120.0° | 120.0° |
| O10 | C10 | N5 | HN5 | 179.5° | 180.0° |
| C5 | C6 | C7 | O6 | 120.4° | 120.0° |
| C5 | C6 | C7 | H6 | 121.0° | 120.1° |
| C5 | C6 | O6 | H6 | 118.7° | 120.0° |
| C5 | C6 | O6 | C2 | 52.4° | 61.1° |
| C5 | C6 | C7 | C8 | 179.4° | 175.0° |
| C5 | C6 | C7 | O7 | 59.2° | 55.0° |
| C6 | C5 | C4 | H4 | 57.7° | 62.9° |
| C6 | C5 | N5 | HN5 | 81.6° | 24.7° |
| C5 | C6 | C7 | H7 | 61.1° | 65.0° |
| C3 | C2 | O6 | C6 | 34.3° | 61.2° |
| C3 | C2 | O6 | O2 | 118.5° | 120.0° |
| C3 | C2 | O2 | CM2 | 166.2° | 65.3° |
| C2 | C3 | H32 | H31 | 117.3° | 120.0° |
| C2 | C3 | C4 | H4 | 73.0° | 62.8° |
| C7 | C6 | O6 | H6 | 117.6° | 120.0° |
| C7 | C6 | O6 | C2 | 176.1° | 178.8° |
| C6 | C7 | C8 | O7 | 119.7° | 120.0° |
| C6 | C7 | C8 | H7 | 119.5° | 120.0° |
| C6 | C7 | O7 | H7 | 119.3° | 119.9° |
| C6 | C7 | C8 | C9 | 170.5° | 180.0° |
| C7 | C6 | C5 | H5 | 66.7° | 57.6° |
| C6 | C7 | O7 | HO7 | 77.7° | 60.0° |
| C6 | C7 | C8 | H8 | 68.4° | 60.0° |
| C6 | O6 | C2 | O2 | 152.8° | 178.9° |
| O6 | C6 | C7 | C8 | 59.0° | 55.1° |
| O6 | C6 | C7 | O7 | 61.2° | 65.0° |
| O6 | C6 | C5 | H5 | 52.6° | 62.3° |
| O6 | C6 | C7 | H7 | 178.5° | 175.1° |
| O6 | C2 | O2 | CM2 | 43.8° | 54.7° |
| O6 | C2 | C3 | H32 | 151.7° | 62.3° |
| O6 | C2 | C3 | H31 | 90.0° | 177.6° |
| C2 | O6 | C6 | H6 | 66.3° | 58.9° |
| O2 | C2 | C3 | H32 | 89.8° | 57.6° |
| O2 | C2 | C3 | H31 | 28.5° | 62.4° |
| C2 | O2 | CM2 | H14 | 180.0° | 54.4° |
| C2 | O2 | CM2 | H15 | 60.0° | 174.4° |
| C2 | O2 | CM2 | H16 | 60.0° | 65.7° |
| C8 | C7 | O7 | H7 | 119.8° | 120.0° |
| C7 | C8 | C9 | H8 | 120.8° | 120.0° |
| C7 | C8 | C9 | O9 | 68.3° | 175.0° |
| C8 | C7 | C6 | H6 | 59.6° | 64.9° |
| C8 | C7 | O7 | HO7 | 161.4° | 60.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | H92 | 50.9° | 54.9° |
| C7 | C8 | C9 | H91 | 172.5° | 65.0° |
| O7 | C7 | C8 | C9 | 69.8° | 59.9° |
| O7 | C7 | C6 | H6 | 179.8° | 175.0° |
| O7 | C7 | C8 | H8 | 51.3° | 60.0° |
| C8 | C9 | O9 | H92 | 119.2° | 120.1° |
| C8 | C9 | O9 | H91 | 119.2° | 119.9° |
| C9 | C8 | C7 | H7 | 51.0° | 60.0° |
| C9 | C8 | O8 | HO8 | 57.8° | 60.0° |
| C8 | C9 | H92 | H91 | 122.3° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| O9 | C9 | C8 | H8 | 52.5° | 55.1° |
| O9 | C9 | H92 | H91 | 122.3° | 120.0° |
| O2 | CM2 | H14 | H15 | 120.0° | 120.0° |
| O2 | CM2 | H14 | H16 | 120.0° | 120.0° |
| O2 | CM2 | H15 | H16 | 120.0° | 120.0° |
| H32 | C3 | C4 | H4 | 47.9° | 177.2° |
| H31 | C3 | C4 | H4 | 166.1° | 57.0° |
| H4 | C4 | C5 | H5 | 174.6° | 177.1° |
| H4 | C4 | N4 | H10 | 173.2° | 145.2° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
| HN5 | N5 | C5 | H5 | 158.2° | 144.9° |
| H5 | C5 | C6 | H6 | 172.2° | 177.7° |
| H11 | CM4 | H12 | H13 | 120.0° | 120.0° |
| H14 | CM2 | H15 | H16 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 60.0° | 55.1° |
| H7 | C7 | O7 | HO7 | 41.6° | 180.0° |
| H7 | C7 | C8 | H8 | 172.0° | 180.0° |
| H8 | C8 | O8 | HO8 | 60.2° | 180.0° |
| H8 | C8 | C9 | H92 | 171.7° | 65.0° |
| H8 | C8 | C9 | H91 | 66.7° | 175.0° |
| H92 | C9 | O9 | HO9 | 60.8° | 59.9° |
| H91 | C9 | O9 | HO9 | 60.8° | 60.0° |
