Y7U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.34Å | |
| C1 | C4 | sing | 1.42Å | 1.44Å | |
| C2 | N1 | sing | 1.37Å | 1.38Å | |
| N1 | C3 | sing | 1.35Å | 1.39Å | |
| N1 | C5 | sing | 1.46Å | 1.48Å | |
| C3 | O1 | doub | 1.22Å | 1.22Å | |
| C3 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C4 | sing | 1.35Å | 1.38Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C5 | O2 | sing | 1.44Å | 1.42Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C6 | F1 | sing | 1.40Å | 1.37Å | |
| C6 | F2 | sing | 1.40Å | 1.37Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | O4 | sing | 1.43Å | 1.41Å | |
| C8 | O2 | sing | 1.44Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O3 | sing | 1.43Å | 1.42Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.3° | 119.1° |
| C1 | C2 | N1 | 122.6° | 119.7° |
| C1 | C2 | H2 | 118.7° | 120.1° |
| C2 | C1 | H1 | 120.3° | 120.5° |
| C1 | C4 | N2 | 114.6° | 119.4° |
| C1 | C4 | O5 | 126.7° | 120.3° |
| C4 | C1 | H1 | 120.3° | 120.4° |
| C2 | N1 | C3 | 121.4° | 120.6° |
| C2 | N1 | C5 | 120.8° | 119.7° |
| N1 | C2 | H2 | 118.7° | 120.2° |
| C3 | N1 | C5 | 117.5° | 119.7° |
| N1 | C3 | O1 | 124.1° | 119.5° |
| N1 | C3 | N2 | 114.5° | 121.0° |
| N1 | C5 | C6 | 110.7° | 110.6° |
| N1 | C5 | O2 | 110.6° | 110.6° |
| N1 | C5 | H5 | 110.7° | 110.6° |
| O1 | C3 | N2 | 121.4° | 119.5° |
| C3 | N2 | C4 | 127.5° | 120.2° |
| C3 | N2 | HN2 | 116.2° | 119.9° |
| N2 | C4 | O5 | 118.7° | 120.3° |
| C4 | N2 | HN2 | 116.2° | 119.9° |
| C6 | C5 | O2 | 103.2° | 103.5° |
| C5 | C6 | C7 | 103.1° | 102.1° |
| C5 | C6 | F1 | 115.4° | 110.9° |
| C5 | C6 | F2 | 108.9° | 110.9° |
| C6 | C5 | H5 | 109.9° | 110.6° |
| C5 | O2 | C8 | 109.1° | 107.0° |
| O2 | C5 | H5 | 111.6° | 110.8° |
| C7 | C6 | F1 | 115.5° | 110.9° |
| C7 | C6 | F2 | 109.5° | 110.9° |
| C6 | C7 | C8 | 102.9° | 104.2° |
| C6 | C7 | O4 | 109.2° | 110.5° |
| C6 | C7 | H6 | 110.0° | 110.4° |
| F1 | C6 | F2 | 104.3° | 110.8° |
| C8 | C7 | O4 | 112.7° | 110.5° |
| C7 | C8 | O2 | 106.8° | 107.3° |
| C7 | C8 | C9 | 111.3° | 109.9° |
| C8 | C7 | H6 | 109.9° | 110.4° |
| C7 | C8 | H7 | 109.6° | 109.8° |
| O4 | C7 | H6 | 111.7° | 110.6° |
| C7 | O4 | H11 | 109.5° | 114.0° |
| O2 | C8 | C9 | 108.5° | 109.9° |
| O2 | C8 | H7 | 110.7° | 109.9° |
| C8 | C9 | O3 | 108.2° | 109.5° |
| C8 | C9 | H9 | 109.8° | 109.5° |
| C8 | C9 | H8 | 109.8° | 109.4° |
| C9 | C8 | H7 | 109.9° | 110.0° |
| C9 | O3 | H10 | 109.5° | 114.0° |
| O3 | C9 | H9 | 109.8° | 109.5° |
| O3 | C9 | H8 | 109.8° | 109.5° |
| H9 | C9 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 180.0° |
| C1 | C2 | N1 | H2 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 0.9° | 0.0° |
| C1 | C2 | N1 | C5 | 174.5° | 179.7° |
| C2 | C1 | C4 | N2 | 0.3° | 0.2° |
| C2 | C1 | C4 | O5 | 179.6° | 180.0° |
| C4 | C1 | C2 | N1 | 0.1° | 0.0° |
| C1 | C4 | N2 | C3 | 1.4° | 0.5° |
| C1 | C4 | N2 | O5 | 179.9° | 179.8° |
| C4 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C4 | N2 | HN2 | 178.6° | 180.0° |
| C2 | N1 | C3 | C5 | 173.8° | 179.7° |
| C2 | N1 | C3 | O1 | 179.5° | 179.7° |
| C2 | N1 | C3 | N2 | 1.8° | 0.2° |
| C2 | N1 | C5 | C6 | 77.1° | 65.3° |
| C2 | N1 | C5 | O2 | 36.7° | 48.7° |
| C2 | N1 | C5 | H5 | 160.8° | 171.9° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C3 | O1 | N2 | 178.6° | 180.0° |
| N1 | C3 | N2 | C4 | 2.2° | 0.5° |
| C3 | N1 | C5 | C6 | 96.8° | 115.0° |
| C3 | N1 | C5 | O2 | 149.5° | 131.0° |
| C3 | N1 | C2 | H2 | 179.1° | 180.0° |
| C3 | N1 | C5 | H5 | 25.3° | 7.8° |
| N1 | C3 | N2 | HN2 | 177.8° | 180.0° |
| C5 | N1 | C3 | O1 | 5.7° | 0.0° |
| C5 | N1 | C3 | N2 | 175.6° | 179.9° |
| N1 | C5 | C6 | O2 | 118.4° | 118.5° |
| N1 | C5 | C6 | H5 | 122.6° | 122.8° |
| N1 | C5 | O2 | H5 | 123.6° | 123.0° |
| N1 | C5 | C6 | C7 | 157.3° | 155.6° |
| N1 | C5 | C6 | F1 | 75.8° | 86.2° |
| N1 | C5 | C6 | F2 | 41.1° | 37.3° |
| N1 | C5 | O2 | C8 | 152.3° | 158.5° |
| C5 | N1 | C2 | H2 | 5.5° | 0.3° |
| O1 | C3 | N2 | C4 | 179.1° | 179.5° |
| O1 | C3 | N2 | HN2 | 0.9° | 0.1° |
| C3 | N2 | C4 | HN2 | 180.0° | 179.5° |
| C3 | N2 | C4 | O5 | 178.5° | 179.7° |
| N2 | C4 | C1 | H1 | 179.7° | 179.7° |
| O5 | C4 | C1 | H1 | 0.3° | 0.0° |
| O5 | C4 | N2 | HN2 | 1.5° | 0.2° |
| C6 | C5 | O2 | H5 | 117.9° | 118.5° |
| C5 | C6 | C7 | F1 | 126.9° | 118.2° |
| C5 | C6 | C7 | F2 | 115.8° | 118.2° |
| C5 | C6 | F1 | F2 | 119.4° | 123.6° |
| C5 | C6 | C7 | C8 | 29.1° | 20.9° |
| C5 | C6 | C7 | O4 | 90.9° | 97.8° |
| C6 | C5 | O2 | C8 | 33.9° | 40.1° |
| C5 | C6 | C7 | H6 | 146.2° | 139.5° |
| O2 | C5 | C6 | C7 | 38.9° | 37.0° |
| O2 | C5 | C6 | F1 | 165.8° | 155.2° |
| O2 | C5 | C6 | F2 | 77.3° | 81.2° |
| C5 | O2 | C8 | C7 | 15.3° | 26.5° |
| C5 | O2 | C8 | C9 | 135.4° | 146.0° |
| C5 | O2 | C8 | H7 | 104.0° | 92.9° |
| C7 | C6 | F1 | F2 | 120.2° | 123.7° |
| C6 | C7 | C8 | O4 | 117.5° | 118.7° |
| C6 | C7 | C8 | H6 | 117.2° | 118.6° |
| C6 | C7 | O4 | H6 | 122.0° | 122.6° |
| C6 | C7 | C8 | O2 | 9.8° | 2.0° |
| C6 | C7 | C8 | C9 | 108.5° | 121.4° |
| C7 | C6 | C5 | H5 | 80.1° | 81.6° |
| C6 | C7 | C8 | H7 | 129.8° | 117.4° |
| C6 | C7 | O4 | H11 | 180.0° | 61.4° |
| F1 | C6 | C7 | C8 | 155.9° | 139.1° |
| F1 | C6 | C7 | O4 | 36.0° | 20.4° |
| F1 | C6 | C5 | H5 | 46.7° | 36.6° |
| F1 | C6 | C7 | H6 | 87.0° | 102.3° |
| F2 | C6 | C7 | C8 | 86.7° | 97.2° |
| F2 | C6 | C7 | O4 | 153.3° | 144.0° |
| F2 | C6 | C5 | H5 | 163.6° | 160.2° |
| F2 | C6 | C7 | H6 | 30.4° | 21.4° |
| C8 | C7 | O4 | H6 | 124.4° | 122.6° |
| C7 | C8 | O2 | C9 | 120.0° | 119.5° |
| C7 | C8 | O2 | H7 | 119.3° | 119.4° |
| C7 | C8 | C9 | H7 | 121.6° | 121.1° |
| C7 | C8 | C9 | O3 | 50.3° | 174.9° |
| C7 | C8 | C9 | H9 | 170.1° | 65.0° |
| C7 | C8 | C9 | H8 | 69.5° | 55.0° |
| C8 | C7 | O4 | H11 | 66.3° | 176.2° |
| O4 | C7 | C8 | O2 | 107.7° | 120.7° |
| O4 | C7 | C8 | C9 | 134.1° | 119.9° |
| O4 | C7 | C8 | H7 | 12.3° | 1.3° |
| O2 | C8 | C9 | H7 | 121.2° | 121.1° |
| O2 | C8 | C9 | O3 | 66.9° | 67.2° |
| C8 | O2 | C5 | H5 | 84.0° | 78.5° |
| O2 | C8 | C7 | H6 | 126.9° | 116.6° |
| O2 | C8 | C9 | H9 | 52.9° | 52.9° |
| O2 | C8 | C9 | H8 | 173.3° | 172.8° |
| C8 | C9 | O3 | H9 | 119.8° | 120.0° |
| C8 | C9 | O3 | H8 | 119.8° | 120.0° |
| C8 | C9 | O3 | H10 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 8.7° | 2.8° |
| C8 | C9 | H9 | H8 | 120.6° | 120.0° |
| O3 | C9 | H9 | H8 | 120.6° | 120.0° |
| O3 | C9 | C8 | H7 | 171.9° | 53.9° |
| H2 | C2 | C1 | H1 | 0.0° | 0.0° |
| H10 | O3 | C9 | H9 | 60.2° | 59.9° |
| H10 | O3 | C9 | H8 | 60.2° | 60.0° |
| H6 | C7 | C8 | H7 | 113.1° | 124.0° |
| H6 | C7 | O4 | H11 | 58.0° | 61.2° |
| H9 | C9 | C8 | H7 | 68.3° | 173.9° |
| H8 | C9 | C8 | H7 | 52.1° | 66.1° |
