NDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | P2 | doub | 1.48Å | 1.50Å | |
| O21 | P2 | sing | 1.61Å | 1.51Å | |
| P2 | O23 | sing | 1.61Å | 1.49Å | |
| P2 | O11 | sing | 1.61Å | 1.63Å | |
| O12 | P1 | doub | 1.48Å | 1.52Å | |
| O13 | P1 | sing | 1.61Å | 1.51Å | |
| P1 | O11 | sing | 1.61Å | 1.63Å | |
| P1 | O5G | sing | 1.61Å | 1.56Å | |
| O5G | C5B | sing | 1.43Å | 1.42Å | |
| C5B | C5A | sing | 1.53Å | 1.52Å | |
| S1 | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C2 | sing | 1.71Å | 1.69Å | Aromatic |
| C5A | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.34Å | 1.42Å | Aromatic |
| C2 | N3 | doub | 1.29Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C4A | sing | 1.51Å | 1.48Å | |
| N3 | C35 | sing | 1.46Å | 1.47Å | |
| N4' | C4' | sing | 1.39Å | 1.31Å | |
| C4' | N3' | doub | 1.33Å | 1.33Å | Aromatic |
| C4' | C5' | sing | 1.40Å | 1.45Å | Aromatic |
| N3' | C2' | sing | 1.32Å | 1.30Å | Aromatic |
| C35 | C5' | sing | 1.51Å | 1.54Å | |
| C5' | C6' | doub | 1.38Å | 1.36Å | Aromatic |
| C2' | O2' | sing | 1.35Å | 1.39Å | |
| C2' | N1' | doub | 1.32Å | 1.31Å | Aromatic |
| O2' | C7' | sing | 1.43Å | 1.45Å | |
| C6' | N1' | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C35 | H2 | sing | 1.09Å | 1.10Å | |
| C35 | H3 | sing | 1.09Å | 1.10Å | |
| C4A | H4 | sing | 1.09Å | 1.10Å | |
| C4A | H5 | sing | 1.09Å | 1.10Å | |
| C4A | H6 | sing | 1.09Å | 1.10Å | |
| C6' | H7 | sing | 1.08Å | 1.08Å | |
| C7' | H8 | sing | 1.09Å | 1.10Å | |
| C7' | H9 | sing | 1.09Å | 1.10Å | |
| C7' | H10 | sing | 1.09Å | 1.10Å | |
| N4' | H11 | sing | 0.97Å | 1.00Å | |
| N4' | H12 | sing | 0.97Å | 1.00Å | |
| C5A | H13 | sing | 1.09Å | 1.10Å | |
| C5A | H14 | sing | 1.09Å | 1.10Å | |
| C5B | H15 | sing | 1.09Å | 1.10Å | |
| C5B | H16 | sing | 1.09Å | 1.10Å | |
| O13 | H17 | sing | 0.97Å | 0.95Å | |
| O21 | H18 | sing | 0.97Å | 0.95Å | |
| O23 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | P2 | O21 | 117.3° | 109.5° |
| O22 | P2 | O23 | 116.2° | 109.5° |
| O22 | P2 | O11 | 105.4° | 109.5° |
| O21 | P2 | O23 | 106.6° | 109.4° |
| O21 | P2 | O11 | 104.9° | 109.5° |
| P2 | O21 | H18 | 109.5° | 114.0° |
| O23 | P2 | O11 | 105.2° | 109.5° |
| P2 | O23 | H19 | 109.5° | 114.0° |
| P2 | O11 | P1 | 128.0° | 134.0° |
| O12 | P1 | O13 | 122.9° | 109.5° |
| O12 | P1 | O11 | 110.6° | 109.5° |
| O12 | P1 | O5G | 109.2° | 109.5° |
| O13 | P1 | O11 | 105.7° | 109.5° |
| O13 | P1 | O5G | 106.5° | 109.4° |
| P1 | O13 | H17 | 109.5° | 114.0° |
| O11 | P1 | O5G | 99.2° | 109.5° |
| P1 | O5G | C5B | 118.6° | 123.0° |
| O5G | C5B | C5A | 111.1° | 109.5° |
| O5G | C5B | H15 | 109.0° | 109.5° |
| O5G | C5B | H16 | 109.1° | 109.5° |
| C5B | C5A | C5 | 116.8° | 109.5° |
| C5B | C5A | H13 | 107.6° | 109.5° |
| C5B | C5A | H14 | 107.6° | 109.4° |
| C5A | C5B | H15 | 109.0° | 109.5° |
| C5A | C5B | H16 | 109.0° | 109.4° |
| C5 | S1 | C2 | 89.5° | 90.3° |
| S1 | C5 | C5A | 123.6° | 126.0° |
| S1 | C5 | C4 | 112.4° | 107.9° |
| S1 | C2 | N3 | 112.7° | 110.2° |
| S1 | C2 | H1 | 123.6° | 124.9° |
| C5A | C5 | C4 | 124.0° | 126.1° |
| C5 | C5A | H13 | 107.6° | 109.5° |
| C5 | C5A | H14 | 107.6° | 109.5° |
| C5 | C4 | N3 | 109.7° | 114.5° |
| C5 | C4 | C4A | 122.5° | 122.7° |
| C2 | N3 | C4 | 115.6° | 117.1° |
| C2 | N3 | C35 | 123.4° | 121.4° |
| N3 | C2 | H1 | 123.6° | 124.9° |
| N3 | C4 | C4A | 127.8° | 122.7° |
| C4 | N3 | C35 | 120.7° | 121.5° |
| C4 | C4A | H4 | 109.5° | 109.5° |
| C4 | C4A | H5 | 109.4° | 109.5° |
| C4 | C4A | H6 | 109.5° | 109.5° |
| N3 | C35 | C5' | 108.3° | 109.4° |
| N3 | C35 | H2 | 109.8° | 109.4° |
| N3 | C35 | H3 | 109.8° | 109.5° |
| N4' | C4' | N3' | 117.7° | 120.5° |
| N4' | C4' | C5' | 121.2° | 120.5° |
| C4' | N4' | H11 | 109.5° | 120.0° |
| C4' | N4' | H12 | 109.4° | 120.0° |
| N3' | C4' | C5' | 121.1° | 119.0° |
| C4' | N3' | C2' | 117.6° | 120.7° |
| C4' | C5' | C35 | 123.5° | 120.8° |
| C4' | C5' | C6' | 114.0° | 118.5° |
| N3' | C2' | O2' | 110.6° | 119.2° |
| N3' | C2' | N1' | 126.9° | 121.7° |
| C35 | C5' | C6' | 122.4° | 120.7° |
| C5' | C35 | H2 | 109.7° | 109.4° |
| C5' | C35 | H3 | 109.7° | 109.5° |
| C5' | C6' | N1' | 124.1° | 119.2° |
| C5' | C6' | H7 | 117.9° | 120.4° |
| O2' | C2' | N1' | 122.4° | 119.2° |
| C2' | O2' | C7' | 108.6° | 117.0° |
| C2' | N1' | C6' | 116.2° | 121.0° |
| O2' | C7' | H8 | 109.5° | 109.5° |
| O2' | C7' | H9 | 109.5° | 109.5° |
| O2' | C7' | H10 | 109.5° | 109.4° |
| N1' | C6' | H7 | 117.9° | 120.4° |
| H2 | C35 | H3 | 109.5° | 109.5° |
| H4 | C4A | H5 | 109.5° | 109.5° |
| H4 | C4A | H6 | 109.5° | 109.5° |
| H5 | C4A | H6 | 109.5° | 109.4° |
| H8 | C7' | H9 | 109.5° | 109.5° |
| H8 | C7' | H10 | 109.5° | 109.5° |
| H9 | C7' | H10 | 109.4° | 109.4° |
| H11 | N4' | H12 | 109.5° | 120.0° |
| H13 | C5A | H14 | 109.5° | 109.5° |
| H15 | C5B | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | P2 | O21 | O23 | 132.2° | 120.0° |
| O22 | P2 | O21 | O11 | 116.5° | 120.0° |
| O22 | P2 | O23 | O11 | 116.1° | 120.0° |
| O22 | P2 | O11 | P1 | 51.3° | 40.0° |
| O22 | P2 | O21 | H18 | 0.0° | 59.9° |
| O22 | P2 | O23 | H19 | 0.0° | 180.0° |
| O21 | P2 | O23 | O11 | 111.1° | 120.0° |
| O21 | P2 | O11 | P1 | 73.2° | 160.0° |
| O21 | P2 | O23 | H19 | 132.8° | 60.0° |
| O23 | P2 | O11 | P1 | 174.6° | 80.0° |
| O23 | P2 | O21 | H18 | 132.2° | 60.0° |
| P2 | O11 | P1 | O12 | 66.2° | 40.0° |
| P2 | O11 | P1 | O13 | 69.0° | 80.0° |
| P2 | O11 | P1 | O5G | 179.1° | 160.0° |
| O11 | P2 | O21 | H18 | 116.6° | 180.0° |
| O11 | P2 | O23 | H19 | 116.1° | 60.0° |
| O12 | P1 | O13 | O11 | 128.2° | 120.0° |
| O12 | P1 | O13 | O5G | 126.9° | 120.0° |
| O12 | P1 | O11 | O5G | 114.6° | 120.0° |
| O12 | P1 | O5G | C5B | 179.1° | 55.0° |
| O12 | P1 | O13 | H17 | 0.0° | 180.0° |
| O13 | P1 | O11 | O5G | 110.2° | 120.0° |
| O13 | P1 | O5G | C5B | 46.2° | 65.0° |
| O11 | P1 | O5G | C5B | 63.4° | 175.0° |
| O11 | P1 | O13 | H17 | 128.2° | 60.0° |
| P1 | O5G | C5B | C5A | 177.5° | 180.0° |
| P1 | O5G | C5B | H15 | 62.3° | 60.0° |
| P1 | O5G | C5B | H16 | 57.3° | 60.0° |
| O5G | P1 | O13 | H17 | 127.0° | 60.1° |
| O5G | C5B | C5A | H15 | 120.2° | 120.0° |
| O5G | C5B | C5A | H16 | 120.3° | 120.0° |
| O5G | C5B | C5A | C5 | 57.0° | 180.0° |
| O5G | C5B | C5A | H13 | 64.1° | 60.0° |
| O5G | C5B | C5A | H14 | 178.1° | 60.0° |
| O5G | C5B | H15 | H16 | 119.3° | 120.0° |
| C5B | C5A | C5 | S1 | 10.9° | 90.0° |
| C5B | C5A | C5 | H13 | 121.1° | 120.0° |
| C5B | C5A | C5 | H14 | 121.0° | 120.0° |
| C5B | C5A | C5 | C4 | 171.2° | 90.0° |
| C5B | C5A | H13 | H14 | 116.6° | 120.0° |
| C5A | C5B | H15 | H16 | 119.2° | 120.0° |
| S1 | C5 | C5A | C4 | 177.9° | 180.0° |
| C5 | S1 | C2 | N3 | 1.1° | 0.3° |
| S1 | C5 | C4 | N3 | 1.4° | 0.0° |
| S1 | C5 | C4 | C4A | 177.6° | 179.7° |
| C5 | S1 | C2 | H1 | 178.9° | 179.9° |
| S1 | C5 | C5A | H13 | 110.2° | 30.0° |
| S1 | C5 | C5A | H14 | 132.0° | 150.0° |
| C2 | S1 | C5 | C5A | 179.5° | 179.8° |
| C2 | S1 | C5 | C4 | 1.4° | 0.2° |
| S1 | C2 | N3 | H1 | 180.0° | 179.6° |
| S1 | C2 | N3 | C4 | 0.4° | 0.4° |
| S1 | C2 | N3 | C35 | 174.3° | 179.7° |
| C5A | C5 | C4 | N3 | 179.5° | 180.0° |
| C5A | C5 | C4 | C4A | 0.4° | 0.3° |
| C5 | C5A | H13 | H14 | 116.7° | 120.0° |
| C5 | C5A | C5B | H15 | 177.2° | 60.0° |
| C5 | C5A | C5B | H16 | 63.3° | 60.0° |
| C5 | C4 | N3 | C2 | 0.6° | 0.3° |
| C5 | C4 | N3 | C4A | 179.0° | 179.7° |
| C5 | C4 | N3 | C35 | 175.6° | 179.8° |
| C5 | C4 | C4A | H4 | 90.5° | 95.7° |
| C5 | C4 | C4A | H5 | 149.5° | 24.3° |
| C5 | C4 | C4A | H6 | 29.5° | 144.2° |
| C4 | C5 | C5A | H13 | 67.7° | 150.0° |
| C4 | C5 | C5A | H14 | 50.1° | 30.0° |
| C2 | N3 | C4 | C35 | 174.9° | 179.9° |
| C2 | N3 | C4 | C4A | 178.4° | 180.0° |
| C2 | N3 | C35 | C5' | 96.2° | 92.3° |
| C2 | N3 | C35 | H2 | 144.0° | 147.8° |
| C2 | N3 | C35 | H3 | 23.7° | 27.7° |
| C4 | N3 | C35 | C5' | 78.4° | 87.8° |
| C4 | N3 | C2 | H1 | 179.5° | 180.0° |
| C4 | N3 | C35 | H2 | 41.4° | 32.1° |
| C4 | N3 | C35 | H3 | 161.8° | 152.2° |
| N3 | C4 | C4A | H4 | 90.6° | 84.6° |
| N3 | C4 | C4A | H5 | 29.4° | 155.4° |
| N3 | C4 | C4A | H6 | 149.4° | 35.4° |
| C4A | C4 | N3 | C35 | 3.4° | 0.1° |
| C4 | C4A | H4 | H5 | 120.0° | 120.1° |
| C4 | C4A | H4 | H6 | 120.0° | 120.0° |
| C4 | C4A | H5 | H6 | 120.0° | 120.0° |
| N3 | C35 | C5' | C4' | 74.6° | 82.1° |
| N3 | C35 | C5' | H2 | 119.8° | 119.9° |
| N3 | C35 | C5' | H3 | 119.8° | 120.0° |
| N3 | C35 | C5' | C6' | 103.9° | 98.1° |
| C35 | N3 | C2 | H1 | 5.7° | 0.1° |
| N3 | C35 | H2 | H3 | 120.6° | 120.0° |
| N4' | C4' | N3' | C5' | 178.0° | 180.0° |
| N4' | C4' | N3' | C2' | 179.6° | 180.0° |
| N4' | C4' | C5' | C35 | 2.0° | 0.0° |
| N4' | C4' | C5' | C6' | 179.3° | 179.8° |
| C4' | N4' | H11 | H12 | 120.0° | 179.9° |
| N3' | C4' | C5' | C35 | 175.9° | 180.0° |
| N3' | C4' | C5' | C6' | 2.8° | 0.2° |
| C4' | N3' | C2' | O2' | 179.1° | 180.0° |
| C4' | N3' | C2' | N1' | 1.1° | 0.3° |
| N3' | C4' | N4' | H11 | 0.0° | 0.0° |
| N3' | C4' | N4' | H12 | 120.0° | 179.9° |
| C5' | C4' | N3' | C2' | 1.7° | 0.0° |
| C4' | C5' | C35 | C6' | 178.6° | 179.8° |
| C4' | C5' | C6' | N1' | 1.4° | 0.2° |
| C4' | C5' | C35 | H2 | 165.6° | 157.9° |
| C4' | C5' | C35 | H3 | 45.2° | 37.9° |
| C4' | C5' | C6' | H7 | 178.6° | 179.8° |
| C5' | C4' | N4' | H11 | 178.0° | 179.9° |
| C5' | C4' | N4' | H12 | 62.0° | 0.1° |
| N3' | C2' | O2' | N1' | 178.2° | 179.8° |
| N3' | C2' | O2' | C7' | 176.7° | 179.7° |
| N3' | C2' | N1' | C6' | 2.4° | 0.3° |
| C35 | C5' | C6' | N1' | 177.3° | 180.0° |
| C5' | C35 | H2 | H3 | 120.5° | 120.0° |
| C35 | C5' | C6' | H7 | 2.7° | 0.0° |
| C5' | C6' | N1' | C2' | 0.9° | 0.0° |
| C5' | C6' | N1' | H7 | 180.0° | 180.0° |
| C6' | C5' | C35 | H2 | 15.9° | 21.9° |
| C6' | C5' | C35 | H3 | 136.2° | 141.9° |
| O2' | C2' | N1' | C6' | 179.8° | 180.0° |
| C2' | O2' | C7' | H8 | 180.0° | 180.0° |
| C2' | O2' | C7' | H9 | 60.0° | 59.9° |
| C2' | O2' | C7' | H10 | 60.0° | 60.0° |
| N1' | C2' | O2' | C7' | 5.2° | 0.0° |
| C2' | N1' | C6' | H7 | 179.1° | 180.0° |
| O2' | C7' | H8 | H9 | 120.0° | 120.0° |
| O2' | C7' | H8 | H10 | 120.0° | 120.0° |
| O2' | C7' | H9 | H10 | 120.0° | 119.9° |
| H4 | C4A | H5 | H6 | 120.0° | 120.0° |
| H8 | C7' | H9 | H10 | 120.0° | 120.0° |
| H13 | C5A | C5B | H15 | 56.2° | 180.0° |
| H13 | C5A | C5B | H16 | 175.7° | 60.0° |
| H14 | C5A | C5B | H15 | 61.7° | 60.0° |
| H14 | C5A | C5B | H16 | 57.8° | 180.0° |
