8KR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N3 | sing | 1.42Å | 1.40Å | |
| N3 | C14 | sing | 1.35Å | 1.36Å | |
| O2 | C14 | doub | 1.21Å | 1.24Å | |
| C14 | C9 | sing | 1.51Å | 1.51Å | |
| C | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C | CA | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | CD1 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C9 | N2 | sing | 1.46Å | 1.39Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C1 | N | sing | 1.35Å | 1.37Å | |
| C1 | N2 | sing | 1.35Å | 1.37Å | |
| N | CA | sing | 1.40Å | 1.48Å | |
| CA | CB | doub | 1.39Å | 1.38Å | Aromatic |
| CD1 | CG1 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| CB | CG1 | sing | 1.38Å | 1.40Å | Aromatic |
| CB | CG2 | sing | 1.51Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| CD1 | H4 | sing | 1.08Å | 1.08Å | |
| CG1 | H5 | sing | 1.08Å | 1.08Å | |
| CG2 | H6 | sing | 1.09Å | 1.10Å | |
| CG2 | H7 | sing | 1.09Å | 1.10Å | |
| CG2 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N3 | C14 | 115.9° | 120.1° |
| O3 | N3 | H20 | 122.0° | 119.9° |
| N3 | O3 | H21 | 109.5° | 114.0° |
| N3 | C14 | O2 | 118.4° | 120.0° |
| N3 | C14 | C9 | 112.6° | 120.1° |
| C14 | N3 | H20 | 122.1° | 120.0° |
| O2 | C14 | C9 | 126.9° | 119.9° |
| C14 | C9 | N2 | 110.5° | 109.5° |
| C14 | C9 | C10 | 105.9° | 109.4° |
| C14 | C9 | H10 | 112.2° | 109.4° |
| C4 | C | CA | 115.4° | 119.9° |
| C | C4 | CD1 | 121.5° | 120.1° |
| C4 | C | H2 | 122.3° | 120.0° |
| C | C4 | H3 | 119.2° | 120.0° |
| C | CA | N | 114.8° | 120.1° |
| C | CA | CB | 124.6° | 119.8° |
| CA | C | H2 | 122.3° | 120.1° |
| C4 | CD1 | CG1 | 120.9° | 120.1° |
| CD1 | C4 | H3 | 119.2° | 120.0° |
| C4 | CD1 | H4 | 119.6° | 119.9° |
| O1 | C1 | N | 115.5° | 120.0° |
| O1 | C1 | N2 | 128.6° | 120.0° |
| N2 | C9 | C10 | 100.8° | 109.5° |
| C9 | N2 | C1 | 113.3° | 120.0° |
| C9 | N2 | H9 | 123.3° | 120.0° |
| N2 | C9 | H10 | 114.3° | 109.5° |
| C9 | C10 | C11 | 118.6° | 109.5° |
| C10 | C9 | H10 | 112.4° | 109.4° |
| C9 | C10 | H11 | 107.2° | 109.5° |
| C9 | C10 | H12 | 107.2° | 109.5° |
| N | C1 | N2 | 115.7° | 120.0° |
| C1 | N | CA | 130.2° | 120.0° |
| C1 | N | H1 | 114.9° | 120.0° |
| C1 | N2 | H9 | 123.3° | 120.0° |
| N | CA | CB | 120.4° | 120.1° |
| CA | N | H1 | 114.9° | 120.0° |
| CA | CB | CG1 | 116.9° | 120.0° |
| CA | CB | CG2 | 126.8° | 120.0° |
| CD1 | CG1 | CB | 120.6° | 120.1° |
| CG1 | CD1 | H4 | 119.5° | 120.0° |
| CD1 | CG1 | H5 | 119.7° | 119.9° |
| C10 | C11 | C12 | 115.7° | 109.5° |
| C10 | C11 | C13 | 113.2° | 109.4° |
| C11 | C10 | H11 | 107.1° | 109.4° |
| C11 | C10 | H12 | 107.1° | 109.5° |
| C10 | C11 | H13 | 107.8° | 109.4° |
| CG1 | CB | CG2 | 116.3° | 120.0° |
| CB | CG1 | H5 | 119.7° | 120.0° |
| CB | CG2 | H6 | 109.5° | 109.5° |
| CB | CG2 | H7 | 109.5° | 109.5° |
| CB | CG2 | H8 | 109.5° | 109.5° |
| C12 | C11 | C13 | 105.0° | 109.5° |
| C12 | C11 | H13 | 107.2° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.4° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C13 | C11 | H13 | 107.6° | 109.5° |
| C11 | C13 | H17 | 109.5° | 109.5° |
| C11 | C13 | H18 | 109.5° | 109.4° |
| C11 | C13 | H19 | 109.5° | 109.5° |
| H6 | CG2 | H7 | 109.5° | 109.5° |
| H6 | CG2 | H8 | 109.4° | 109.4° |
| H7 | CG2 | H8 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H14 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H17 | C13 | H18 | 109.4° | 109.5° |
| H17 | C13 | H19 | 109.5° | 109.4° |
| H18 | C13 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N3 | C14 | H20 | 180.0° | 179.9° |
| O3 | N3 | C14 | O2 | 18.6° | 0.1° |
| O3 | N3 | C14 | C9 | 176.6° | 180.0° |
| N3 | C14 | O2 | C9 | 162.3° | 179.9° |
| N3 | C14 | C9 | N2 | 135.5° | 179.3° |
| N3 | C14 | C9 | C10 | 116.2° | 59.2° |
| N3 | C14 | C9 | H10 | 6.7° | 60.7° |
| C14 | N3 | O3 | H21 | 9.0° | 179.9° |
| O2 | C14 | C9 | N2 | 27.7° | 0.8° |
| O2 | C14 | C9 | C10 | 80.6° | 120.8° |
| O2 | C14 | C9 | H10 | 156.5° | 119.2° |
| O2 | C14 | N3 | H20 | 161.4° | 180.0° |
| C14 | C9 | N2 | C10 | 111.6° | 120.0° |
| C14 | C9 | N2 | H10 | 127.6° | 120.0° |
| C14 | C9 | C10 | H10 | 122.8° | 119.9° |
| C14 | C9 | N2 | C1 | 114.5° | 151.3° |
| C14 | C9 | C10 | C11 | 87.5° | 66.1° |
| C14 | C9 | N2 | H9 | 65.5° | 28.6° |
| C14 | C9 | C10 | H11 | 33.7° | 173.9° |
| C14 | C9 | C10 | H12 | 151.2° | 53.9° |
| C9 | C14 | N3 | H20 | 3.4° | 0.1° |
| C4 | C | CA | H2 | 180.0° | 180.0° |
| C | C4 | CD1 | H3 | 180.0° | 180.0° |
| C4 | C | CA | N | 178.4° | 180.0° |
| C4 | C | CA | CB | 4.0° | 0.2° |
| C | C4 | CD1 | CG1 | 0.5° | 0.0° |
| C | C4 | CD1 | H4 | 179.5° | 180.0° |
| CA | C | C4 | CD1 | 2.0° | 0.0° |
| C | CA | N | C1 | 122.1° | 23.0° |
| C | CA | N | CB | 174.7° | 179.8° |
| C | CA | CB | CG1 | 4.2° | 0.4° |
| C | CA | CB | CG2 | 179.5° | 179.7° |
| C | CA | N | H1 | 57.9° | 156.9° |
| CA | C | C4 | H3 | 178.0° | 180.0° |
| C4 | CD1 | CG1 | H4 | 180.0° | 180.0° |
| C4 | CD1 | CG1 | CB | 0.7° | 0.2° |
| CD1 | C4 | C | H2 | 178.0° | 180.0° |
| C4 | CD1 | CG1 | H5 | 179.3° | 180.0° |
| O1 | C1 | N2 | C9 | 0.8° | 5.0° |
| O1 | C1 | N | N2 | 176.8° | 179.7° |
| O1 | C1 | N | CA | 176.5° | 5.3° |
| O1 | C1 | N | H1 | 3.5° | 174.7° |
| O1 | C1 | N2 | H9 | 179.2° | 175.1° |
| N2 | C9 | C10 | H10 | 122.1° | 120.0° |
| C9 | N2 | C1 | N | 177.2° | 175.2° |
| C9 | N2 | C1 | H9 | 180.0° | 179.9° |
| N2 | C9 | C10 | C11 | 157.4° | 53.9° |
| N2 | C9 | C10 | H11 | 81.4° | 66.1° |
| N2 | C9 | C10 | H12 | 36.1° | 173.9° |
| C10 | C9 | N2 | C1 | 133.9° | 88.7° |
| C9 | C10 | C11 | H11 | 121.3° | 120.0° |
| C9 | C10 | C11 | H12 | 121.3° | 120.0° |
| C9 | C10 | C11 | C12 | 68.8° | 172.4° |
| C9 | C10 | C11 | C13 | 170.0° | 67.6° |
| C10 | C9 | N2 | H9 | 46.1° | 91.4° |
| C9 | C10 | H11 | H12 | 115.9° | 120.0° |
| C9 | C10 | C11 | H13 | 51.1° | 52.4° |
| C1 | N | CA | H1 | 180.0° | 180.0° |
| C1 | N | CA | CB | 63.2° | 156.8° |
| N | C1 | N2 | H9 | 2.8° | 4.6° |
| N2 | C1 | N | CA | 0.3° | 175.0° |
| N2 | C1 | N | H1 | 179.7° | 5.0° |
| C1 | N2 | C9 | H10 | 13.1° | 31.2° |
| N | CA | CB | CG1 | 178.4° | 179.8° |
| N | CA | CB | CG2 | 5.3° | 0.1° |
| N | CA | C | H2 | 1.6° | 0.0° |
| CA | CB | CG1 | CD1 | 2.4° | 0.5° |
| CA | CB | CG1 | CG2 | 176.7° | 179.9° |
| CB | CA | N | H1 | 116.8° | 23.2° |
| CB | CA | C | H2 | 176.0° | 179.8° |
| CA | CB | CG1 | H5 | 177.6° | 179.8° |
| CA | CB | CG2 | H6 | 87.8° | 90.0° |
| CA | CB | CG2 | H7 | 152.2° | 149.9° |
| CA | CB | CG2 | H8 | 32.2° | 29.9° |
| CD1 | CG1 | CB | H5 | 180.0° | 179.8° |
| CD1 | CG1 | CB | CG2 | 179.1° | 179.7° |
| CG1 | CD1 | C4 | H3 | 179.5° | 180.0° |
| C10 | C11 | C12 | C13 | 125.6° | 120.0° |
| C10 | C11 | C12 | H13 | 120.3° | 120.0° |
| C10 | C11 | C13 | H13 | 119.0° | 120.0° |
| C11 | C10 | C9 | H10 | 35.3° | 173.9° |
| C11 | C10 | H11 | H12 | 115.8° | 120.0° |
| C10 | C11 | C12 | H14 | 180.0° | 60.0° |
| C10 | C11 | C12 | H15 | 60.0° | 180.0° |
| C10 | C11 | C12 | H16 | 60.0° | 60.0° |
| C10 | C11 | C13 | H17 | 180.0° | 72.7° |
| C10 | C11 | C13 | H18 | 60.0° | 167.3° |
| C10 | C11 | C13 | H19 | 60.0° | 47.3° |
| CB | CG1 | CD1 | H4 | 179.3° | 179.8° |
| CG1 | CB | CG2 | H6 | 88.5° | 89.8° |
| CG1 | CB | CG2 | H7 | 31.5° | 30.2° |
| CG1 | CB | CG2 | H8 | 151.5° | 150.2° |
| CG2 | CB | CG1 | H5 | 0.9° | 0.1° |
| CB | CG2 | H6 | H7 | 120.0° | 120.0° |
| CB | CG2 | H6 | H8 | 120.0° | 120.0° |
| CB | CG2 | H7 | H8 | 120.0° | 120.0° |
| C12 | C11 | C13 | H13 | 113.9° | 120.1° |
| C12 | C11 | C10 | H11 | 169.9° | 52.4° |
| C12 | C11 | C10 | H12 | 52.5° | 67.5° |
| C11 | C12 | H14 | H15 | 120.0° | 119.9° |
| C11 | C12 | H14 | H16 | 120.0° | 120.1° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C12 | C11 | C13 | H17 | 53.0° | 167.4° |
| C12 | C11 | C13 | H18 | 172.9° | 47.4° |
| C12 | C11 | C13 | H19 | 67.1° | 72.6° |
| C13 | C11 | C10 | H11 | 48.7° | 172.4° |
| C13 | C11 | C10 | H12 | 68.7° | 52.4° |
| C13 | C11 | C12 | H14 | 54.5° | 59.9° |
| C13 | C11 | C12 | H15 | 65.6° | 60.0° |
| C13 | C11 | C12 | H16 | 174.5° | 180.0° |
| C11 | C13 | H17 | H18 | 120.0° | 120.0° |
| C11 | C13 | H17 | H19 | 120.0° | 120.1° |
| C11 | C13 | H18 | H19 | 120.0° | 120.1° |
| H2 | C | C4 | H3 | 2.0° | 0.0° |
| H3 | C4 | CD1 | H4 | 0.5° | 0.0° |
| H4 | CD1 | CG1 | H5 | 0.7° | 0.0° |
| H6 | CG2 | H7 | H8 | 120.0° | 120.0° |
| H9 | N2 | C9 | H10 | 166.9° | 148.7° |
| H10 | C9 | C10 | H11 | 156.5° | 53.9° |
| H10 | C9 | C10 | H12 | 86.0° | 66.1° |
| H11 | C10 | C11 | H13 | 70.2° | 67.6° |
| H12 | C10 | C11 | H13 | 172.4° | 172.4° |
| H13 | C11 | C12 | H14 | 59.7° | 180.0° |
| H13 | C11 | C12 | H15 | 179.8° | 60.1° |
| H13 | C11 | C12 | H16 | 60.3° | 59.9° |
| H13 | C11 | C13 | H17 | 61.0° | 47.3° |
| H13 | C11 | C13 | H18 | 59.0° | 72.7° |
| H13 | C11 | C13 | H19 | 179.0° | 167.3° |
| H14 | C12 | H15 | H16 | 120.0° | 120.0° |
| H17 | C13 | H18 | H19 | 120.0° | 119.9° |
| H20 | N3 | O3 | H21 | 171.0° | 0.1° |
