KR5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C37 | C31 | sing | 1.51Å | 1.48Å | |
| N28 | C31 | doub | 1.31Å | 1.38Å | Aromatic |
| N28 | N27 | sing | 1.40Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.49Å | |
| C19 | C22 | sing | 1.51Å | 1.46Å | |
| C18 | N17 | sing | 1.46Å | 1.49Å | |
| N27 | C22 | sing | 1.35Å | 1.42Å | |
| N27 | C29 | sing | 1.36Å | 1.46Å | Aromatic |
| C30 | C29 | doub | 1.35Å | 1.42Å | Aromatic |
| C22 | O25 | doub | 1.21Å | 1.21Å | |
| N17 | C8 | sing | 1.40Å | 1.40Å | |
| C29 | C33 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.75Å | |
| N1 | S2 | sing | 1.66Å | 1.62Å | |
| O3 | S2 | doub | 1.42Å | 1.40Å | |
| S2 | O4 | doub | 1.42Å | 1.46Å | |
| C33 | H1 | sing | 1.09Å | 1.10Å | |
| C33 | H2 | sing | 1.09Å | 1.10Å | |
| C33 | H3 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.08Å | 1.08Å | |
| C37 | H5 | sing | 1.09Å | 1.10Å | |
| C37 | H6 | sing | 1.09Å | 1.10Å | |
| C37 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C37 | C31 | N28 | 121.8° | 125.8° |
| C37 | C31 | C30 | 127.7° | 125.7° |
| C31 | C37 | H5 | 109.5° | 109.5° |
| C31 | C37 | H6 | 109.5° | 109.4° |
| C31 | C37 | H7 | 109.5° | 109.5° |
| C31 | N28 | N27 | 109.7° | 108.3° |
| N28 | C31 | C30 | 110.5° | 108.5° |
| N28 | N27 | C22 | 130.6° | 126.2° |
| N28 | N27 | C29 | 105.7° | 107.7° |
| C31 | C30 | C29 | 104.3° | 108.0° |
| C31 | C30 | H4 | 127.8° | 126.1° |
| C18 | C19 | C22 | 109.3° | 109.5° |
| C19 | C18 | N17 | 112.0° | 109.5° |
| C18 | C19 | H8 | 109.5° | 109.5° |
| C18 | C19 | H9 | 109.5° | 109.4° |
| C19 | C18 | H10 | 108.9° | 109.5° |
| C19 | C18 | H11 | 108.8° | 109.4° |
| C19 | C22 | N27 | 116.3° | 120.0° |
| C19 | C22 | O25 | 131.4° | 120.0° |
| C22 | C19 | H8 | 109.5° | 109.4° |
| C22 | C19 | H9 | 109.5° | 109.5° |
| C18 | N17 | C8 | 119.3° | 120.0° |
| N17 | C18 | H10 | 108.8° | 109.5° |
| N17 | C18 | H11 | 108.9° | 109.5° |
| C18 | N17 | H12 | 106.9° | 120.0° |
| C22 | N27 | C29 | 123.4° | 126.1° |
| N27 | C22 | O25 | 111.3° | 120.1° |
| N27 | C29 | C30 | 109.5° | 107.5° |
| N27 | C29 | C33 | 120.2° | 126.2° |
| C30 | C29 | C33 | 129.6° | 126.2° |
| C29 | C30 | H4 | 127.9° | 126.0° |
| N17 | C8 | C9 | 117.1° | 120.1° |
| N17 | C8 | C7 | 121.6° | 120.1° |
| C8 | N17 | H12 | 107.0° | 120.0° |
| C29 | C33 | H1 | 109.5° | 109.5° |
| C29 | C33 | H2 | 109.5° | 109.5° |
| C29 | C33 | H3 | 109.5° | 109.5° |
| C9 | C8 | C7 | 121.3° | 119.8° |
| C8 | C9 | C10 | 118.5° | 119.9° |
| C8 | C9 | H15 | 120.7° | 120.1° |
| C8 | C7 | C6 | 120.0° | 119.9° |
| C8 | C7 | H13 | 120.0° | 120.1° |
| C9 | C10 | C5 | 121.6° | 120.0° |
| C10 | C9 | H15 | 120.8° | 120.0° |
| C9 | C10 | H16 | 119.2° | 119.9° |
| C7 | C6 | C5 | 119.4° | 120.1° |
| C6 | C7 | H13 | 120.0° | 120.0° |
| C7 | C6 | H14 | 120.3° | 119.9° |
| C10 | C5 | C6 | 119.2° | 120.2° |
| C10 | C5 | S2 | 121.2° | 119.9° |
| C5 | C10 | H16 | 119.2° | 120.0° |
| C6 | C5 | S2 | 119.7° | 119.9° |
| C5 | C6 | H14 | 120.3° | 120.0° |
| C5 | S2 | N1 | 107.6° | 107.2° |
| C5 | S2 | O3 | 105.9° | 106.4° |
| C5 | S2 | O4 | 106.0° | 106.4° |
| N1 | S2 | O3 | 109.3° | 106.4° |
| N1 | S2 | O4 | 109.6° | 106.4° |
| S2 | N1 | H17 | 109.5° | 120.0° |
| S2 | N1 | H18 | 109.5° | 120.0° |
| O3 | S2 | O4 | 118.0° | 123.2° |
| H1 | C33 | H2 | 109.4° | 109.5° |
| H1 | C33 | H3 | 109.5° | 109.5° |
| H2 | C33 | H3 | 109.5° | 109.5° |
| H5 | C37 | H6 | 109.4° | 109.5° |
| H5 | C37 | H7 | 109.5° | 109.4° |
| H6 | C37 | H7 | 109.4° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H17 | N1 | H18 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C37 | C31 | N28 | C30 | 178.7° | 179.7° |
| C37 | C31 | N28 | N27 | 179.9° | 179.9° |
| C37 | C31 | C30 | C29 | 176.8° | 180.0° |
| C37 | C31 | C30 | H4 | 3.2° | 0.1° |
| C31 | C37 | H5 | H6 | 120.0° | 120.0° |
| C31 | C37 | H5 | H7 | 120.0° | 120.0° |
| C31 | C37 | H6 | H7 | 120.0° | 120.0° |
| C31 | N28 | N27 | C22 | 177.4° | 179.8° |
| C31 | N28 | N27 | C29 | 4.0° | 0.3° |
| N28 | C31 | C30 | C29 | 1.9° | 0.2° |
| N28 | C31 | C30 | H4 | 178.1° | 179.8° |
| N28 | C31 | C37 | H5 | 0.0° | 89.7° |
| N28 | C31 | C37 | H6 | 120.0° | 30.3° |
| N28 | C31 | C37 | H7 | 120.0° | 150.3° |
| N27 | N28 | C31 | C30 | 1.4° | 0.3° |
| N28 | N27 | C22 | C19 | 25.1° | 0.1° |
| N28 | N27 | C22 | C29 | 172.4° | 179.8° |
| N28 | N27 | C29 | C30 | 5.2° | 0.2° |
| N28 | N27 | C22 | O25 | 165.0° | 179.7° |
| N28 | N27 | C29 | C33 | 176.8° | 179.8° |
| C31 | C30 | C29 | N27 | 4.3° | 0.0° |
| C31 | C30 | C29 | H4 | 180.0° | 180.0° |
| C31 | C30 | C29 | C33 | 174.8° | 180.0° |
| C30 | C31 | C37 | H5 | 178.5° | 90.0° |
| C30 | C31 | C37 | H6 | 58.5° | 150.0° |
| C30 | C31 | C37 | H7 | 61.5° | 30.0° |
| C18 | C19 | C22 | H8 | 120.0° | 120.0° |
| C18 | C19 | C22 | H9 | 120.0° | 120.0° |
| C19 | C18 | N17 | H10 | 120.4° | 120.0° |
| C19 | C18 | N17 | H11 | 120.3° | 120.0° |
| C18 | C19 | C22 | N27 | 164.9° | 179.7° |
| C18 | C19 | C22 | O25 | 27.7° | 0.1° |
| C19 | C18 | N17 | C8 | 175.5° | 180.0° |
| C18 | C19 | H8 | H9 | 120.1° | 120.0° |
| C19 | C18 | H10 | H11 | 118.9° | 120.0° |
| C19 | C18 | N17 | H12 | 54.1° | 0.0° |
| C22 | C19 | C18 | N17 | 77.1° | 180.0° |
| C19 | C22 | N27 | O25 | 169.9° | 179.6° |
| C19 | C22 | N27 | C29 | 162.5° | 179.7° |
| C22 | C19 | H8 | H9 | 120.1° | 120.0° |
| C22 | C19 | C18 | H10 | 162.5° | 60.0° |
| C22 | C19 | C18 | H11 | 43.2° | 60.0° |
| C18 | N17 | C8 | H12 | 121.4° | 180.0° |
| C18 | N17 | C8 | C9 | 168.3° | 180.0° |
| C18 | N17 | C8 | C7 | 12.1° | 0.2° |
| N17 | C18 | C19 | H8 | 162.9° | 60.0° |
| N17 | C18 | C19 | H9 | 42.8° | 60.0° |
| N17 | C18 | H10 | H11 | 118.9° | 120.0° |
| C22 | N27 | C29 | C30 | 179.3° | 180.0° |
| C22 | N27 | C29 | C33 | 9.2° | 0.0° |
| N27 | C22 | C19 | H8 | 75.1° | 60.3° |
| N27 | C22 | C19 | H9 | 45.0° | 59.7° |
| N27 | C29 | C30 | C33 | 170.5° | 180.0° |
| C29 | N27 | C22 | O25 | 7.4° | 0.1° |
| N27 | C29 | C33 | H1 | 85.7° | 90.0° |
| N27 | C29 | C33 | H2 | 154.3° | 150.0° |
| N27 | C29 | C33 | H3 | 34.3° | 30.0° |
| N27 | C29 | C30 | H4 | 175.7° | 180.0° |
| C30 | C29 | C33 | H1 | 83.9° | 90.0° |
| C30 | C29 | C33 | H2 | 36.1° | 30.0° |
| C30 | C29 | C33 | H3 | 156.1° | 150.0° |
| O25 | C22 | C19 | H8 | 92.3° | 120.1° |
| O25 | C22 | C19 | H9 | 147.7° | 119.9° |
| N17 | C8 | C9 | C7 | 179.6° | 179.8° |
| N17 | C8 | C9 | C10 | 179.7° | 180.0° |
| N17 | C8 | C7 | C6 | 179.9° | 180.0° |
| C8 | N17 | C18 | H10 | 64.1° | 60.0° |
| C8 | N17 | C18 | H11 | 55.1° | 60.0° |
| N17 | C8 | C7 | H13 | 0.1° | 0.0° |
| N17 | C8 | C9 | H15 | 0.3° | 0.0° |
| C29 | C33 | H1 | H2 | 120.0° | 120.0° |
| C29 | C33 | H1 | H3 | 120.0° | 120.0° |
| C29 | C33 | H2 | H3 | 120.0° | 120.0° |
| C33 | C29 | C30 | H4 | 5.2° | 0.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.5° | 0.2° |
| C8 | C9 | C10 | C5 | 0.0° | 0.0° |
| C9 | C8 | N17 | H12 | 70.4° | 0.0° |
| C9 | C8 | C7 | H13 | 179.5° | 179.8° |
| C8 | C9 | C10 | H16 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.2° |
| C8 | C7 | C6 | H13 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | N17 | H12 | 109.2° | 179.8° |
| C8 | C7 | C6 | H14 | 179.7° | 180.0° |
| C7 | C8 | C9 | H15 | 179.3° | 179.7° |
| C9 | C10 | C5 | H16 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 0.8° | 0.3° |
| C9 | C10 | C5 | S2 | 179.3° | 180.0° |
| C7 | C6 | C5 | C10 | 0.9° | 0.3° |
| C7 | C6 | C5 | H14 | 180.0° | 180.0° |
| C7 | C6 | C5 | S2 | 179.2° | 180.0° |
| C10 | C5 | C6 | S2 | 179.9° | 179.8° |
| C10 | C5 | S2 | N1 | 131.3° | 89.8° |
| C10 | C5 | S2 | O3 | 14.5° | 23.8° |
| C10 | C5 | S2 | O4 | 111.6° | 156.7° |
| C10 | C5 | C6 | H14 | 179.1° | 179.7° |
| C5 | C10 | C9 | H15 | 180.0° | 180.0° |
| C6 | C5 | S2 | N1 | 48.8° | 90.0° |
| C6 | C5 | S2 | O3 | 165.6° | 156.5° |
| C6 | C5 | S2 | O4 | 68.3° | 23.5° |
| C5 | C6 | C7 | H13 | 179.7° | 180.0° |
| C6 | C5 | C10 | H16 | 179.2° | 179.7° |
| C5 | S2 | N1 | O3 | 114.5° | 113.6° |
| C5 | S2 | N1 | O4 | 114.8° | 113.5° |
| C5 | S2 | O3 | O4 | 118.4° | 122.9° |
| S2 | C5 | C6 | H14 | 0.8° | 0.0° |
| S2 | C5 | C10 | H16 | 0.7° | 0.0° |
| C5 | S2 | N1 | H17 | 180.0° | 0.1° |
| C5 | S2 | N1 | H18 | 60.0° | 180.0° |
| N1 | S2 | O3 | O4 | 126.0° | 123.0° |
| S2 | N1 | H17 | H18 | 120.0° | 179.9° |
| O3 | S2 | N1 | H17 | 65.4° | 113.5° |
| O3 | S2 | N1 | H18 | 54.6° | 66.4° |
| O4 | S2 | N1 | H17 | 65.3° | 113.6° |
| O4 | S2 | N1 | H18 | 174.7° | 66.6° |
| H1 | C33 | H2 | H3 | 120.0° | 120.0° |
| H5 | C37 | H6 | H7 | 120.0° | 120.0° |
| H8 | C19 | C18 | H10 | 42.5° | 180.0° |
| H8 | C19 | C18 | H11 | 76.7° | 60.0° |
| H9 | C19 | C18 | H10 | 77.6° | 60.0° |
| H9 | C19 | C18 | H11 | 163.2° | 180.0° |
| H10 | C18 | N17 | H12 | 174.5° | 120.0° |
| H11 | C18 | N17 | H12 | 66.3° | 120.0° |
| H13 | C7 | C6 | H14 | 0.3° | 0.0° |
| H15 | C9 | C10 | H16 | 0.0° | 0.1° |
