UFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | sing | 1.38Å | 1.39Å | |
| N2 | C2 | doub | 1.33Å | 1.33Å | |
| N2 | C1 | sing | 1.33Å | 1.44Å | |
| C2 | C3 | sing | 1.41Å | 1.44Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.43Å | |
| O10 | P2 | doub | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.35Å | 1.34Å | |
| O11 | P2 | sing | 1.61Å | 1.55Å | |
| O11 | P3 | sing | 1.61Å | 1.61Å | |
| N1 | C4 | sing | 1.36Å | 1.37Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| O13 | P3 | doub | 1.48Å | 1.47Å | |
| P2 | O8 | sing | 1.61Å | 1.53Å | |
| P2 | O9 | sing | 1.61Å | 1.54Å | |
| O3 | C5 | sing | 1.44Å | 1.40Å | |
| O3 | C8 | sing | 1.44Å | 1.41Å | |
| S1 | P3 | sing | 2.12Å | 2.03Å | |
| P3 | O12 | sing | 1.61Å | 1.52Å | |
| C5 | C6 | sing | 1.55Å | 1.55Å | |
| O8 | P1 | sing | 1.61Å | 1.65Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.54Å | 1.59Å | |
| C9 | O5 | sing | 1.43Å | 1.38Å | |
| C6 | C7 | sing | 1.55Å | 1.57Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| O5 | P1 | sing | 1.61Å | 1.60Å | |
| P1 | O6 | doub | 1.48Å | 1.49Å | |
| P1 | O7 | sing | 1.61Å | 1.47Å | |
| C7 | O4 | sing | 1.43Å | 1.40Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| O12 | H11 | sing | 0.97Å | 0.95Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| O7 | H14 | sing | 0.97Å | 0.95Å | |
| O9 | H15 | sing | 0.97Å | 0.95Å | |
| S1 | H16 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | N2 | 114.0° | 120.1° |
| N3 | C2 | C3 | 119.7° | 120.2° |
| C2 | N3 | H1 | 120.0° | 120.0° |
| C2 | N3 | H2 | 120.0° | 120.0° |
| C2 | N2 | C1 | 115.1° | 120.6° |
| N2 | C2 | C3 | 126.3° | 119.6° |
| N2 | C1 | O1 | 114.3° | 119.4° |
| N2 | C1 | N1 | 119.2° | 121.1° |
| C2 | C3 | C4 | 117.7° | 119.0° |
| C2 | C3 | H8 | 121.1° | 120.5° |
| O1 | C1 | N1 | 126.5° | 119.4° |
| C1 | N1 | C4 | 121.4° | 120.3° |
| C1 | N1 | C5 | 109.2° | 119.9° |
| O10 | P2 | O11 | 107.9° | 109.5° |
| O10 | P2 | O8 | 115.1° | 109.4° |
| O10 | P2 | O9 | 107.7° | 109.5° |
| C3 | C4 | N1 | 120.3° | 119.3° |
| C3 | C4 | H3 | 119.9° | 120.3° |
| C4 | C3 | H8 | 121.2° | 120.6° |
| P2 | O11 | P3 | 132.1° | 134.0° |
| O11 | P2 | O8 | 115.0° | 109.4° |
| O11 | P2 | O9 | 104.4° | 109.5° |
| O11 | P3 | O13 | 120.0° | 109.5° |
| O11 | P3 | S1 | 108.7° | 109.5° |
| O11 | P3 | O12 | 107.5° | 109.5° |
| C4 | N1 | C5 | 129.4° | 119.8° |
| N1 | C4 | H3 | 119.9° | 120.4° |
| N1 | C5 | O3 | 106.7° | 110.6° |
| N1 | C5 | C6 | 109.3° | 110.6° |
| N1 | C5 | H4 | 112.0° | 110.6° |
| O13 | P3 | S1 | 107.5° | 109.5° |
| O13 | P3 | O12 | 117.0° | 109.5° |
| O8 | P2 | O9 | 105.9° | 109.5° |
| P2 | O8 | P1 | 133.5° | 134.0° |
| P2 | O9 | H15 | 109.5° | 114.0° |
| C5 | O3 | C8 | 110.5° | 106.9° |
| O3 | C5 | C6 | 104.5° | 103.5° |
| O3 | C5 | H4 | 113.1° | 110.8° |
| O3 | C8 | C9 | 110.4° | 109.9° |
| O3 | C8 | C7 | 106.4° | 107.3° |
| O3 | C8 | H7 | 111.6° | 110.0° |
| S1 | P3 | O12 | 92.4° | 109.5° |
| P3 | S1 | H16 | 102.0° | 103.0° |
| P3 | O12 | H11 | 109.5° | 114.0° |
| C5 | C6 | C7 | 99.3° | 102.1° |
| C5 | C6 | O2 | 108.9° | 110.9° |
| C6 | C5 | H4 | 110.8° | 110.6° |
| C5 | C6 | H5 | 110.9° | 110.9° |
| O8 | P1 | O5 | 105.0° | 109.5° |
| O8 | P1 | O6 | 100.6° | 109.5° |
| O8 | P1 | O7 | 108.0° | 109.4° |
| C9 | C8 | C7 | 109.7° | 109.9° |
| C8 | C9 | O5 | 109.2° | 109.5° |
| C9 | C8 | H7 | 109.6° | 109.9° |
| C8 | C9 | H9 | 109.5° | 109.4° |
| C8 | C9 | H10 | 109.5° | 109.4° |
| C8 | C7 | C6 | 101.3° | 104.2° |
| C8 | C7 | O4 | 107.7° | 110.5° |
| C8 | C7 | H6 | 111.0° | 110.6° |
| C7 | C8 | H7 | 109.1° | 109.9° |
| C9 | O5 | P1 | 117.6° | 123.0° |
| O5 | C9 | H9 | 109.5° | 109.5° |
| O5 | C9 | H10 | 109.5° | 109.5° |
| C7 | C6 | O2 | 113.5° | 110.9° |
| C6 | C7 | O4 | 110.8° | 110.5° |
| C7 | C6 | H5 | 110.6° | 110.9° |
| C6 | C7 | H6 | 111.3° | 110.5° |
| O2 | C6 | H5 | 112.9° | 110.8° |
| C6 | O2 | H12 | 109.5° | 114.0° |
| O5 | P1 | O6 | 112.6° | 109.5° |
| O5 | P1 | O7 | 108.9° | 109.5° |
| O6 | P1 | O7 | 120.3° | 109.5° |
| P1 | O7 | H14 | 109.5° | 114.0° |
| O4 | C7 | H6 | 114.0° | 110.4° |
| C7 | O4 | H13 | 109.5° | 114.0° |
| H1 | N3 | H2 | 120.0° | 120.0° |
| H9 | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N2 | C3 | 179.4° | 179.5° |
| N3 | C2 | N2 | C1 | 179.6° | 179.7° |
| N3 | C2 | C3 | C4 | 179.6° | 180.0° |
| C2 | N3 | H1 | H2 | 180.0° | 179.9° |
| N3 | C2 | C3 | H8 | 0.4° | 0.5° |
| C2 | N2 | C1 | O1 | 179.0° | 179.5° |
| C2 | N2 | C1 | N1 | 1.3° | 0.5° |
| N2 | C2 | C3 | C4 | 1.0° | 0.5° |
| N2 | C2 | N3 | H1 | 0.0° | 179.5° |
| N2 | C2 | N3 | H2 | 180.0° | 0.5° |
| N2 | C2 | C3 | H8 | 179.0° | 180.0° |
| C1 | N2 | C2 | C3 | 1.0° | 0.8° |
| N2 | C1 | O1 | N1 | 179.6° | 180.0° |
| N2 | C1 | N1 | C4 | 1.8° | 0.0° |
| N2 | C1 | N1 | C5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H8 | 180.0° | 179.6° |
| C2 | C3 | C4 | N1 | 1.3° | 0.1° |
| C3 | C2 | N3 | H1 | 179.4° | 0.1° |
| C3 | C2 | N3 | H2 | 0.6° | 180.0° |
| C2 | C3 | C4 | H3 | 178.7° | 180.0° |
| O1 | C1 | N1 | C4 | 178.7° | 180.0° |
| O1 | C1 | N1 | C5 | 0.6° | 0.3° |
| C1 | N1 | C4 | C3 | 1.8° | 0.3° |
| C1 | N1 | C4 | C5 | 177.7° | 179.7° |
| C1 | N1 | C5 | O3 | 100.3° | 49.3° |
| C1 | N1 | C5 | C6 | 147.3° | 64.7° |
| C1 | N1 | C4 | H3 | 178.2° | 179.8° |
| C1 | N1 | C5 | H4 | 24.1° | 172.4° |
| O10 | P2 | O11 | O8 | 130.1° | 119.9° |
| O10 | P2 | O11 | O9 | 114.4° | 120.0° |
| O10 | P2 | O11 | P3 | 140.5° | 45.1° |
| O10 | P2 | O8 | O9 | 118.8° | 120.0° |
| O10 | P2 | O8 | P1 | 117.3° | 40.1° |
| O10 | P2 | O9 | H15 | 0.0° | 179.9° |
| C3 | C4 | N1 | H3 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 179.4° | 180.0° |
| P2 | O11 | P3 | O13 | 103.2° | 59.9° |
| O11 | P2 | O8 | O9 | 114.7° | 120.0° |
| P2 | O11 | P3 | S1 | 132.6° | 60.0° |
| P2 | O11 | P3 | O12 | 33.8° | 179.9° |
| O11 | P2 | O8 | P1 | 116.2° | 160.0° |
| O11 | P2 | O9 | H15 | 114.6° | 60.0° |
| O11 | P3 | O13 | S1 | 124.7° | 120.0° |
| O11 | P3 | O13 | O12 | 133.2° | 120.0° |
| P3 | O11 | P2 | O8 | 89.4° | 165.0° |
| P3 | O11 | P2 | O9 | 26.2° | 75.0° |
| O11 | P3 | S1 | O12 | 109.3° | 120.0° |
| O11 | P3 | O12 | H11 | 138.5° | 180.0° |
| O11 | P3 | S1 | H16 | 131.3° | 60.0° |
| C4 | N1 | C5 | O3 | 77.6° | 131.0° |
| C4 | N1 | C5 | C6 | 34.8° | 115.0° |
| C4 | N1 | C5 | H4 | 158.0° | 7.9° |
| N1 | C4 | C3 | H8 | 178.7° | 179.5° |
| N1 | C5 | O3 | C6 | 115.8° | 118.4° |
| N1 | C5 | O3 | H4 | 123.6° | 123.0° |
| N1 | C5 | O3 | C8 | 151.4° | 158.6° |
| N1 | C5 | C6 | H4 | 123.9° | 122.9° |
| N1 | C5 | C6 | C7 | 156.6° | 155.5° |
| N1 | C5 | C6 | O2 | 84.6° | 86.3° |
| C5 | N1 | C4 | H3 | 0.6° | 0.0° |
| N1 | C5 | C6 | H5 | 40.2° | 37.3° |
| O13 | P3 | S1 | O12 | 119.3° | 120.0° |
| O13 | P3 | O12 | H11 | 0.0° | 60.0° |
| O13 | P3 | S1 | H16 | 0.0° | 179.9° |
| P2 | O8 | P1 | O5 | 66.2° | 160.0° |
| P2 | O8 | P1 | O6 | 176.7° | 39.9° |
| P2 | O8 | P1 | O7 | 49.8° | 80.1° |
| O8 | P2 | O9 | H15 | 123.6° | 60.0° |
| O9 | P2 | O8 | P1 | 1.5° | 79.9° |
| O3 | C5 | C6 | H4 | 122.2° | 118.7° |
| C5 | O3 | C8 | C9 | 131.5° | 146.0° |
| C5 | O3 | C8 | C7 | 12.5° | 26.6° |
| O3 | C5 | C6 | C7 | 42.6° | 37.1° |
| O3 | C5 | C6 | O2 | 161.5° | 155.3° |
| O3 | C5 | C6 | H5 | 73.7° | 81.2° |
| C5 | O3 | C8 | H7 | 106.3° | 92.9° |
| C8 | O3 | C5 | C6 | 35.6° | 40.1° |
| O3 | C8 | C9 | C7 | 116.9° | 117.8° |
| O3 | C8 | C9 | H7 | 123.3° | 121.1° |
| O3 | C8 | C7 | H7 | 120.5° | 119.6° |
| O3 | C8 | C9 | O5 | 175.0° | 67.1° |
| O3 | C8 | C7 | C6 | 15.0° | 2.1° |
| O3 | C8 | C7 | O4 | 101.4° | 120.7° |
| C8 | O3 | C5 | H4 | 85.0° | 78.5° |
| O3 | C8 | C7 | H6 | 133.2° | 116.7° |
| O3 | C8 | C9 | H9 | 65.0° | 172.8° |
| O3 | C8 | C9 | H10 | 55.1° | 52.8° |
| S1 | P3 | O12 | H11 | 111.1° | 60.0° |
| O12 | P3 | S1 | H16 | 119.4° | 60.0° |
| C5 | C6 | C7 | C8 | 33.3° | 20.9° |
| C5 | C6 | C7 | O2 | 115.4° | 118.2° |
| C5 | C6 | C7 | H5 | 116.6° | 118.2° |
| C5 | C6 | O2 | H5 | 123.6° | 123.6° |
| C5 | C6 | C7 | O4 | 80.7° | 97.8° |
| C5 | C6 | C7 | H6 | 151.3° | 139.8° |
| C5 | C6 | O2 | H12 | 180.0° | 179.9° |
| O8 | P1 | O5 | C9 | 49.5° | 175.1° |
| O8 | P1 | O5 | O6 | 108.6° | 120.0° |
| O8 | P1 | O5 | O7 | 115.5° | 119.9° |
| O8 | P1 | O6 | O7 | 118.3° | 120.0° |
| O8 | P1 | O7 | H14 | 114.5° | 60.0° |
| C9 | C8 | C7 | H7 | 120.1° | 121.0° |
| C8 | C9 | O5 | H9 | 120.0° | 120.0° |
| C8 | C9 | O5 | H10 | 119.9° | 120.0° |
| C9 | C8 | C7 | C6 | 104.4° | 121.5° |
| C8 | C9 | O5 | P1 | 154.6° | 180.0° |
| C9 | C8 | C7 | O4 | 139.2° | 119.9° |
| C9 | C8 | C7 | H6 | 13.8° | 2.7° |
| C8 | C9 | H9 | H10 | 120.1° | 119.9° |
| C7 | C8 | C9 | O5 | 68.0° | 175.0° |
| C8 | C7 | C6 | O4 | 114.0° | 118.6° |
| C8 | C7 | C6 | H6 | 118.0° | 118.9° |
| C8 | C7 | C6 | O2 | 148.7° | 139.1° |
| C8 | C7 | O4 | H6 | 123.6° | 122.7° |
| C8 | C7 | C6 | H5 | 83.3° | 97.3° |
| C7 | C8 | C9 | H9 | 52.0° | 55.0° |
| C7 | C8 | C9 | H10 | 172.0° | 65.0° |
| C8 | C7 | O4 | H13 | 180.0° | 176.2° |
| C9 | O5 | P1 | O6 | 59.1° | 55.0° |
| C9 | O5 | P1 | O7 | 164.9° | 65.0° |
| O5 | C9 | C8 | H7 | 51.7° | 54.0° |
| O5 | C9 | H9 | H10 | 120.1° | 120.0° |
| C7 | C6 | O2 | H5 | 126.8° | 123.7° |
| C6 | C7 | O4 | H6 | 126.5° | 122.5° |
| C7 | C6 | C5 | H4 | 79.5° | 81.6° |
| C6 | C7 | C8 | H7 | 135.5° | 117.5° |
| C7 | C6 | O2 | H12 | 70.4° | 67.3° |
| C6 | C7 | O4 | H13 | 70.0° | 61.4° |
| O2 | C6 | C7 | O4 | 34.6° | 20.4° |
| O2 | C6 | C5 | H4 | 39.3° | 36.6° |
| O2 | C6 | C7 | H6 | 93.3° | 102.1° |
| O5 | P1 | O6 | O7 | 130.4° | 120.0° |
| P1 | O5 | C9 | H9 | 85.4° | 60.0° |
| P1 | O5 | C9 | H10 | 34.6° | 60.0° |
| O5 | P1 | O7 | H14 | 132.0° | 60.0° |
| O6 | P1 | O7 | H14 | 0.0° | 180.0° |
| O4 | C7 | C6 | H5 | 162.7° | 144.0° |
| O4 | C7 | C8 | H7 | 19.1° | 1.1° |
| H3 | C4 | C3 | H8 | 1.3° | 0.5° |
| H4 | C5 | C6 | H5 | 164.1° | 160.2° |
| H5 | C6 | C7 | H6 | 34.7° | 21.5° |
| H5 | C6 | O2 | H12 | 56.4° | 56.4° |
| H6 | C7 | C8 | H7 | 106.3° | 123.7° |
| H6 | C7 | O4 | H13 | 56.4° | 61.1° |
| H7 | C8 | C9 | H9 | 171.7° | 66.0° |
| H7 | C8 | C9 | H10 | 68.2° | 174.0° |
