X57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N | sing | 1.47Å | 1.56Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| N | C1 | sing | 1.47Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.50Å | |
| C4 | C3 | sing | 1.50Å | 1.53Å | |
| O5 | C9 | doub | 1.21Å | 1.23Å | |
| F | C6 | sing | 1.40Å | 1.31Å | |
| N1 | O2 | sing | 1.46Å | 1.36Å | |
| O2 | C6 | sing | 1.43Å | 1.39Å | |
| C9 | C1 | sing | 1.51Å | 1.51Å | |
| C9 | N2 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.50Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.30Å | 1.38Å | |
| C3 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | O3 | doub | 1.21Å | 1.33Å | |
| C7 | O4 | sing | 1.34Å | 1.22Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C5 | C4 | 101.5° | 107.9° |
| C5 | N | C | 119.0° | 121.4° |
| C5 | N | C1 | 121.8° | 117.3° |
| N | C5 | H9 | 111.4° | 109.8° |
| N | C5 | H10 | 111.5° | 109.7° |
| C5 | C4 | N1 | 104.3° | 109.3° |
| C5 | C4 | C3 | 114.4° | 110.4° |
| C5 | C4 | H8 | 110.2° | 109.2° |
| C4 | C5 | H9 | 111.4° | 109.8° |
| C4 | C5 | H10 | 111.4° | 109.8° |
| N | C | O | 120.1° | 120.0° |
| C | N | C1 | 118.5° | 121.3° |
| N | C | H11 | 119.9° | 120.0° |
| O | C | H11 | 120.0° | 120.0° |
| N | C1 | C9 | 116.7° | 109.6° |
| N | C1 | C2 | 110.5° | 109.2° |
| N | C1 | H3 | 108.1° | 109.6° |
| N1 | C4 | C3 | 106.6° | 109.3° |
| C4 | N1 | O2 | 107.6° | 111.0° |
| N1 | C4 | H8 | 110.8° | 109.3° |
| C4 | N1 | H12 | 109.9° | 111.0° |
| C4 | C3 | C2 | 121.1° | 124.6° |
| C4 | C3 | C8 | 118.8° | 117.7° |
| C3 | C4 | H8 | 110.3° | 109.3° |
| O5 | C9 | C1 | 120.0° | 120.0° |
| O5 | C9 | N2 | 121.1° | 120.0° |
| F | C6 | O2 | 110.2° | 109.5° |
| F | C6 | C7 | 109.4° | 109.5° |
| F | C6 | H13 | 110.7° | 109.5° |
| N1 | O2 | C6 | 111.4° | 114.0° |
| O2 | N1 | H12 | 110.0° | 111.0° |
| O2 | C6 | C7 | 108.9° | 109.4° |
| O2 | C6 | H13 | 109.5° | 109.5° |
| C1 | C9 | N2 | 118.9° | 120.0° |
| C9 | C1 | C2 | 105.7° | 109.5° |
| C9 | C1 | H3 | 107.9° | 109.6° |
| C9 | N2 | H1 | 120.0° | 120.0° |
| C9 | N2 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 122.4° | 123.6° |
| C2 | C1 | H3 | 107.6° | 109.4° |
| C1 | C2 | H4 | 118.8° | 118.2° |
| C6 | C7 | O3 | 120.5° | 120.0° |
| C6 | C7 | O4 | 120.4° | 120.0° |
| C7 | C6 | H13 | 108.0° | 109.5° |
| C2 | C3 | C8 | 120.0° | 117.7° |
| C3 | C2 | H4 | 118.8° | 118.2° |
| C3 | C8 | H5 | 109.5° | 109.5° |
| C3 | C8 | H6 | 109.5° | 109.5° |
| C3 | C8 | H7 | 109.5° | 109.4° |
| O3 | C7 | O4 | 119.1° | 120.0° |
| C7 | O4 | H14 | 109.5° | 117.0° |
| H1 | N2 | H2 | 120.0° | 120.0° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C5 | C4 | H9 | 118.7° | 119.7° |
| N | C5 | C4 | H10 | 118.7° | 119.5° |
| C5 | N | C | C1 | 170.5° | 180.0° |
| C5 | N | C | O | 161.1° | 4.7° |
| N | C5 | C4 | N1 | 63.5° | 165.7° |
| N | C5 | C4 | C3 | 52.7° | 45.4° |
| C5 | N | C1 | C9 | 85.3° | 162.8° |
| C5 | N | C1 | C2 | 35.5° | 42.9° |
| C5 | N | C1 | H3 | 153.0° | 77.0° |
| N | C5 | C4 | H8 | 177.6° | 74.8° |
| N | C5 | H9 | H10 | 123.7° | 120.7° |
| C5 | N | C | H11 | 18.9° | 175.2° |
| C4 | C5 | N | C | 111.0° | 118.2° |
| C4 | C5 | N | C1 | 59.1° | 61.8° |
| C5 | C4 | N1 | C3 | 121.4° | 121.0° |
| C5 | C4 | N1 | H8 | 118.5° | 119.4° |
| C5 | C4 | C3 | H8 | 124.9° | 120.1° |
| C5 | C4 | N1 | O2 | 159.2° | 61.0° |
| C5 | C4 | C3 | C2 | 31.4° | 19.0° |
| C5 | C4 | C3 | C8 | 150.4° | 161.0° |
| C4 | C5 | H9 | H10 | 123.7° | 120.8° |
| C5 | C4 | N1 | H12 | 81.1° | 63.0° |
| N | C | O | H11 | 180.0° | 180.0° |
| C | N | C1 | C9 | 104.5° | 17.2° |
| C | N | C1 | C2 | 134.7° | 137.1° |
| C | N | C1 | H3 | 17.2° | 103.1° |
| C | N | C5 | H9 | 7.6° | 1.5° |
| C | N | C5 | H10 | 130.3° | 122.2° |
| O | C | N | C1 | 9.4° | 175.3° |
| N | C1 | C9 | O5 | 38.8° | 39.3° |
| N | C1 | C9 | C2 | 123.3° | 119.7° |
| N | C1 | C9 | H3 | 121.8° | 120.2° |
| N | C1 | C9 | N2 | 143.5° | 140.4° |
| N | C1 | C2 | H3 | 117.8° | 119.9° |
| N | C1 | C2 | C3 | 3.8° | 10.9° |
| N | C1 | C2 | H4 | 176.2° | 169.0° |
| C1 | N | C5 | H9 | 177.8° | 178.6° |
| C1 | N | C5 | H10 | 59.6° | 57.8° |
| C1 | N | C | H11 | 170.6° | 4.7° |
| N1 | C4 | C3 | H8 | 120.4° | 119.6° |
| C4 | N1 | O2 | H12 | 119.7° | 124.0° |
| C4 | N1 | O2 | C6 | 169.6° | 180.0° |
| N1 | C4 | C3 | C2 | 83.4° | 139.3° |
| N1 | C4 | C3 | C8 | 94.9° | 40.7° |
| N1 | C4 | C5 | H9 | 55.2° | 74.6° |
| N1 | C4 | C5 | H10 | 177.8° | 46.2° |
| C3 | C4 | N1 | O2 | 79.4° | 60.0° |
| C4 | C3 | C2 | C1 | 3.1° | 0.8° |
| C4 | C3 | C2 | C8 | 178.3° | 180.0° |
| C4 | C3 | C2 | H4 | 176.8° | 179.1° |
| C4 | C3 | C8 | H5 | 180.0° | 179.9° |
| C4 | C3 | C8 | H6 | 60.0° | 60.0° |
| C4 | C3 | C8 | H7 | 60.0° | 60.0° |
| C3 | C4 | C5 | H9 | 171.4° | 165.1° |
| C3 | C4 | C5 | H10 | 66.1° | 74.1° |
| C3 | C4 | N1 | H12 | 40.3° | 176.1° |
| O5 | C9 | C1 | N2 | 177.7° | 179.7° |
| O5 | C9 | C1 | C2 | 84.5° | 80.4° |
| O5 | C9 | N2 | H1 | 0.0° | 0.1° |
| O5 | C9 | N2 | H2 | 180.0° | 180.0° |
| O5 | C9 | C1 | H3 | 160.6° | 159.6° |
| F | C6 | O2 | N1 | 69.6° | 90.0° |
| F | C6 | O2 | C7 | 120.1° | 120.0° |
| F | C6 | O2 | H13 | 122.1° | 120.0° |
| F | C6 | C7 | H13 | 120.6° | 120.0° |
| F | C6 | C7 | O3 | 16.6° | 65.0° |
| F | C6 | C7 | O4 | 163.5° | 115.0° |
| N1 | O2 | C6 | C7 | 50.4° | 150.0° |
| O2 | N1 | C4 | H8 | 40.7° | 179.6° |
| N1 | O2 | C6 | H13 | 168.3° | 30.0° |
| O2 | C6 | C7 | H13 | 118.8° | 120.0° |
| O2 | C6 | C7 | O3 | 137.1° | 55.0° |
| O2 | C6 | C7 | O4 | 42.9° | 125.0° |
| C6 | O2 | N1 | H12 | 49.9° | 56.0° |
| C9 | C1 | C2 | H3 | 115.1° | 120.1° |
| C9 | C1 | C2 | C3 | 123.3° | 130.9° |
| C1 | C9 | N2 | H1 | 177.7° | 179.7° |
| C1 | C9 | N2 | H2 | 2.3° | 0.3° |
| C9 | C1 | C2 | H4 | 56.7° | 49.1° |
| N2 | C9 | C1 | C2 | 93.2° | 99.9° |
| C9 | N2 | H1 | H2 | 180.0° | 179.9° |
| N2 | C9 | C1 | H3 | 21.7° | 20.1° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C8 | 178.6° | 179.1° |
| C6 | C7 | O3 | O4 | 179.9° | 180.0° |
| C6 | C7 | O4 | H14 | 179.9° | 180.0° |
| C3 | C2 | C1 | H3 | 121.6° | 109.0° |
| C2 | C3 | C8 | H5 | 1.7° | 0.1° |
| C2 | C3 | C8 | H6 | 118.3° | 119.9° |
| C2 | C3 | C8 | H7 | 121.7° | 120.0° |
| C2 | C3 | C4 | H8 | 156.3° | 101.1° |
| C8 | C3 | C2 | H4 | 1.4° | 0.9° |
| C3 | C8 | H5 | H6 | 120.0° | 120.0° |
| C3 | C8 | H5 | H7 | 120.0° | 119.9° |
| C3 | C8 | H6 | H7 | 120.0° | 120.0° |
| C8 | C3 | C4 | H8 | 25.5° | 78.9° |
| O3 | C7 | C6 | H13 | 104.1° | 175.0° |
| O3 | C7 | O4 | H14 | 0.0° | 0.0° |
| O4 | C7 | C6 | H13 | 75.9° | 5.0° |
| H3 | C1 | C2 | H4 | 58.4° | 71.1° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 63.7° | 44.9° |
| H8 | C4 | C5 | H10 | 58.9° | 165.7° |
| H8 | C4 | N1 | H12 | 160.4° | 56.4° |
