4U7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B1 | O3 | sing | 1.37Å | 1.38Å | |
| B1 | O2 | sing | 1.37Å | 1.38Å | |
| C1 | C3 | sing | 1.53Å | 1.49Å | |
| C1 | N1 | sing | 1.47Å | 1.43Å | |
| F1 | C9 | sing | 1.40Å | 1.33Å | |
| N1 | H1N1 | sing | 1.01Å | 1.00Å | |
| N1 | H2N1 | sing | 1.01Å | 1.00Å | |
| O1 | C2 | sing | 1.34Å | 1.26Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | O5 | doub | 1.21Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| O4 | B1 | sing | 1.37Å | 1.38Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C6 | B1 | sing | 1.60Å | 1.49Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å | |
| C9 | F2 | sing | 1.40Å | 1.32Å | |
| C9 | C1 | sing | 1.53Å | 1.49Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | B1 | O2 | 107.9° | 109.5° |
| B1 | O3 | HO3 | 109.5° | 114.0° |
| O3 | B1 | O4 | 105.6° | 109.5° |
| O3 | B1 | C6 | 112.5° | 109.5° |
| B1 | O2 | HO2 | 109.5° | 114.0° |
| O2 | B1 | O4 | 109.4° | 109.4° |
| O2 | B1 | C6 | 109.6° | 109.5° |
| C3 | C1 | N1 | 110.2° | 109.5° |
| C3 | C1 | C2 | 111.2° | 109.5° |
| C1 | C3 | H13 | 105.9° | 109.5° |
| C1 | C3 | H23 | 105.9° | 109.5° |
| C1 | C3 | C4 | 120.8° | 109.5° |
| C3 | C1 | C9 | 110.4° | 109.4° |
| C1 | N1 | H1N1 | 109.5° | 111.1° |
| C1 | N1 | H2N1 | 109.5° | 111.0° |
| N1 | C1 | C2 | 107.3° | 109.5° |
| N1 | C1 | C9 | 108.4° | 109.5° |
| F1 | C9 | F2 | 111.4° | 109.5° |
| F1 | C9 | C1 | 113.0° | 109.5° |
| F1 | C9 | H9 | 106.3° | 109.5° |
| H1N1 | N1 | H2N1 | 109.5° | 111.0° |
| O1 | C2 | C1 | 121.2° | 120.0° |
| O1 | C2 | O5 | 120.8° | 120.0° |
| C2 | O1 | H151 | 109.5° | 117.0° |
| C1 | C2 | O5 | 118.0° | 120.0° |
| C2 | C1 | C9 | 109.2° | 109.5° |
| H13 | C3 | H23 | 112.8° | 109.5° |
| H13 | C3 | C4 | 105.8° | 109.4° |
| H23 | C3 | C4 | 105.8° | 109.5° |
| C5 | C4 | C3 | 116.8° | 109.5° |
| C5 | C4 | H14 | 107.1° | 109.5° |
| C5 | C4 | H24 | 107.1° | 109.5° |
| C4 | C5 | C6 | 120.1° | 109.5° |
| C4 | C5 | H15 | 106.1° | 109.4° |
| C4 | C5 | H25 | 106.0° | 109.5° |
| C3 | C4 | H14 | 107.1° | 109.4° |
| C3 | C4 | H24 | 107.1° | 109.5° |
| H14 | C4 | H24 | 111.7° | 109.4° |
| B1 | O4 | HO4 | 109.5° | 114.0° |
| O4 | B1 | C6 | 111.7° | 109.5° |
| C6 | C5 | H15 | 106.1° | 109.5° |
| C6 | C5 | H25 | 106.1° | 109.5° |
| C5 | C6 | B1 | 118.8° | 109.5° |
| C5 | C6 | H16 | 106.5° | 109.5° |
| C5 | C6 | H26 | 106.5° | 109.5° |
| H15 | C5 | H25 | 112.7° | 109.5° |
| B1 | C6 | H16 | 106.5° | 109.4° |
| B1 | C6 | H26 | 106.5° | 109.5° |
| H16 | C6 | H26 | 112.3° | 109.5° |
| F2 | C9 | C1 | 111.2° | 109.5° |
| F2 | C9 | H9 | 108.2° | 109.5° |
| C1 | C9 | H9 | 106.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | B1 | O2 | O4 | 114.4° | 120.0° |
| O3 | B1 | O2 | C6 | 122.8° | 120.1° |
| O3 | B1 | O2 | HO2 | 180.0° | 180.0° |
| O3 | B1 | O4 | C6 | 122.6° | 120.0° |
| O3 | B1 | O4 | HO4 | 180.0° | 60.0° |
| O3 | B1 | C6 | C5 | 167.9° | 60.0° |
| O3 | B1 | C6 | H16 | 72.1° | 180.0° |
| O3 | B1 | C6 | H26 | 47.9° | 60.0° |
| O2 | B1 | O3 | HO3 | 180.0° | 180.0° |
| O2 | B1 | O4 | C6 | 121.5° | 120.0° |
| O2 | B1 | O4 | HO4 | 64.2° | 60.0° |
| O2 | B1 | C6 | C5 | 72.1° | 180.0° |
| O2 | B1 | C6 | H16 | 47.8° | 60.0° |
| O2 | B1 | C6 | H26 | 167.8° | 60.0° |
| C3 | C1 | N1 | C2 | 121.2° | 120.0° |
| C3 | C1 | N1 | C9 | 121.0° | 120.0° |
| C3 | C1 | C9 | F1 | 174.2° | 60.0° |
| C3 | C1 | N1 | H1N1 | 180.0° | 60.0° |
| C3 | C1 | N1 | H2N1 | 60.0° | 64.0° |
| C3 | C1 | C2 | O1 | 78.2° | 155.0° |
| C3 | C1 | C2 | C9 | 122.1° | 120.0° |
| C3 | C1 | C2 | O5 | 103.1° | 25.0° |
| C1 | C3 | H13 | H23 | 115.4° | 120.1° |
| C1 | C3 | H13 | C4 | 129.4° | 120.0° |
| C1 | C3 | H23 | C4 | 129.3° | 120.1° |
| C1 | C3 | C4 | C5 | 175.3° | 180.0° |
| C1 | C3 | C4 | H14 | 55.3° | 60.0° |
| C1 | C3 | C4 | H24 | 64.7° | 59.9° |
| C3 | C1 | C9 | F2 | 48.1° | 180.0° |
| C3 | C1 | C9 | H9 | 69.5° | 60.0° |
| N1 | C1 | C9 | F1 | 53.3° | 180.0° |
| C1 | N1 | H1N1 | H2N1 | 120.0° | 124.0° |
| N1 | C1 | C2 | O1 | 161.1° | 35.0° |
| N1 | C1 | C2 | C9 | 117.3° | 120.0° |
| N1 | C1 | C2 | O5 | 17.5° | 145.0° |
| N1 | C1 | C3 | H13 | 50.8° | 65.0° |
| N1 | C1 | C3 | H23 | 69.3° | 175.0° |
| N1 | C1 | C3 | C4 | 170.8° | 55.0° |
| N1 | C1 | C9 | F2 | 72.8° | 60.0° |
| N1 | C1 | C9 | H9 | 169.6° | 60.0° |
| F1 | C9 | C1 | C2 | 63.3° | 60.0° |
| F1 | C9 | F2 | C1 | 126.9° | 120.0° |
| F1 | C9 | F2 | H9 | 116.5° | 120.0° |
| F1 | C9 | C1 | H9 | 116.3° | 120.0° |
| H1N1 | N1 | C1 | C2 | 58.8° | 59.9° |
| H1N1 | N1 | C1 | C9 | 59.0° | 180.0° |
| H2N1 | N1 | C1 | C2 | 61.2° | 176.0° |
| H2N1 | N1 | C1 | C9 | 179.0° | 56.0° |
| O1 | C2 | C1 | O5 | 178.7° | 180.0° |
| O1 | C2 | C1 | C9 | 43.8° | 85.0° |
| C2 | C1 | C3 | H13 | 169.6° | 55.0° |
| C2 | C1 | C3 | H23 | 49.6° | 65.0° |
| C2 | C1 | C3 | C4 | 70.4° | 175.0° |
| C2 | C1 | C9 | F2 | 170.6° | 60.0° |
| C2 | C1 | C9 | H9 | 53.0° | 180.0° |
| C1 | C2 | O1 | H151 | 178.6° | 179.9° |
| O5 | C2 | C1 | C9 | 134.8° | 95.0° |
| O5 | C2 | O1 | H151 | 0.0° | 0.1° |
| HO2 | O2 | B1 | O4 | 65.6° | 60.1° |
| HO2 | O2 | B1 | C6 | 57.2° | 59.9° |
| H13 | C3 | H23 | C4 | 115.3° | 119.9° |
| H13 | C3 | C4 | C5 | 55.3° | 60.0° |
| H13 | C3 | C4 | H14 | 64.7° | 179.9° |
| H13 | C3 | C4 | H24 | 175.3° | 60.0° |
| H13 | C3 | C1 | C9 | 69.0° | 175.1° |
| H23 | C3 | C4 | C5 | 64.7° | 59.9° |
| H23 | C3 | C4 | H14 | 175.3° | 60.1° |
| H23 | C3 | C4 | H24 | 55.3° | 180.0° |
| H23 | C3 | C1 | C9 | 171.0° | 55.0° |
| HO3 | O3 | B1 | O4 | 63.1° | 60.0° |
| HO3 | O3 | B1 | C6 | 59.1° | 60.0° |
| C5 | C4 | C3 | H14 | 120.0° | 120.0° |
| C5 | C4 | C3 | H24 | 120.0° | 120.1° |
| C5 | C4 | H14 | H24 | 117.0° | 120.0° |
| C4 | C5 | C6 | H15 | 120.0° | 119.9° |
| C4 | C5 | C6 | H25 | 120.0° | 120.0° |
| C4 | C5 | H15 | H25 | 115.6° | 120.0° |
| C4 | C5 | C6 | B1 | 167.4° | 180.0° |
| C4 | C5 | C6 | H16 | 47.4° | 60.0° |
| C4 | C5 | C6 | H26 | 72.6° | 60.0° |
| C3 | C4 | H14 | H24 | 117.0° | 120.0° |
| C3 | C4 | C5 | C6 | 74.7° | 180.0° |
| C3 | C4 | C5 | H15 | 165.3° | 60.1° |
| C3 | C4 | C5 | H25 | 45.3° | 60.0° |
| C4 | C3 | C1 | C9 | 51.0° | 65.0° |
| H14 | C4 | C5 | C6 | 165.3° | 60.0° |
| H14 | C4 | C5 | H15 | 45.3° | 180.0° |
| H14 | C4 | C5 | H25 | 74.7° | 60.0° |
| H24 | C4 | C5 | C6 | 45.3° | 60.0° |
| H24 | C4 | C5 | H15 | 74.7° | 60.0° |
| H24 | C4 | C5 | H25 | 165.3° | 179.9° |
| O4 | B1 | C6 | C5 | 49.3° | 60.0° |
| O4 | B1 | C6 | H16 | 169.3° | 60.0° |
| O4 | B1 | C6 | H26 | 70.7° | 180.0° |
| HO4 | O4 | B1 | C6 | 57.4° | 180.0° |
| C6 | C5 | H15 | H25 | 115.6° | 120.0° |
| C5 | C6 | B1 | H16 | 120.0° | 120.0° |
| C5 | C6 | B1 | H26 | 120.0° | 120.0° |
| C5 | C6 | H16 | H26 | 116.2° | 120.0° |
| H15 | C5 | C6 | B1 | 72.6° | 60.0° |
| H15 | C5 | C6 | H16 | 167.4° | 59.9° |
| H15 | C5 | C6 | H26 | 47.4° | 180.0° |
| H25 | C5 | C6 | B1 | 47.4° | 60.0° |
| H25 | C5 | C6 | H16 | 72.6° | 180.0° |
| H25 | C5 | C6 | H26 | 167.4° | 60.0° |
| B1 | C6 | H16 | H26 | 116.2° | 120.0° |
| F2 | C9 | C1 | H9 | 117.6° | 120.0° |
