TZD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1' | C2' | doub | 1.32Å | 1.38Å | Aromatic |
| N1' | C6' | sing | 1.33Å | 1.38Å | Aromatic |
| C2' | C2A | sing | 1.51Å | 1.49Å | |
| C2' | N3' | sing | 1.32Å | 1.33Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.11Å | |
| C2A | H2A2 | sing | 1.09Å | 1.12Å | |
| C2A | H2A3 | sing | 1.09Å | 1.11Å | |
| N3' | C4' | doub | 1.33Å | 1.40Å | Aromatic |
| C4' | N4' | sing | 1.39Å | 1.32Å | |
| C4' | C5' | sing | 1.40Å | 1.49Å | Aromatic |
| N4' | H4'1 | sing | 0.97Å | 1.02Å | |
| N4' | H4'2 | sing | 0.97Å | 1.02Å | |
| C5' | C6' | doub | 1.38Å | 1.37Å | Aromatic |
| C5' | C35 | sing | 1.51Å | 1.51Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C35 | N3 | sing | 1.46Å | 1.52Å | |
| C35 | H351 | sing | 1.09Å | 1.11Å | |
| C35 | H352 | sing | 1.09Å | 1.12Å | |
| N3 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.43Å | Aromatic |
| C2 | OC2 | doub | 1.22Å | 1.25Å | |
| C2 | S1 | sing | 1.73Å | 1.76Å | Aromatic |
| S1 | C5 | sing | 1.78Å | 1.75Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.37Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.49Å | |
| C4 | C4A | sing | 1.51Å | 1.51Å | |
| C4A | H4A1 | sing | 1.09Å | 1.12Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C4A | H4A3 | sing | 1.09Å | 1.11Å | |
| C5A | C5B | sing | 1.53Å | 1.50Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.12Å | |
| C5B | O5G | sing | 1.43Å | 1.44Å | |
| C5B | H5B1 | sing | 1.09Å | 1.11Å | |
| C5B | H5B2 | sing | 1.09Å | 1.11Å | |
| O5G | P1 | sing | 1.61Å | 1.60Å | |
| P1 | O11 | sing | 1.61Å | 1.60Å | |
| P1 | O12 | doub | 1.48Å | 1.48Å | |
| P1 | O13 | sing | 1.61Å | 1.49Å | |
| O11 | P2 | sing | 1.61Å | 1.60Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| P2 | O21 | sing | 1.61Å | 1.56Å | |
| P2 | O22 | doub | 1.48Å | 1.48Å | |
| P2 | O23 | sing | 1.61Å | 1.48Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2' | N1' | C6' | 120.4° | 121.0° |
| N1' | C2' | C2A | 117.1° | 119.1° |
| N1' | C2' | N3' | 122.9° | 121.8° |
| N1' | C6' | C5' | 121.2° | 119.2° |
| N1' | C6' | H6' | 119.7° | 120.4° |
| C2A | C2' | N3' | 120.0° | 119.1° |
| C2' | C2A | H2A1 | 117.1° | 109.4° |
| C2' | C2A | H2A2 | 109.4° | 109.5° |
| C2' | C2A | H2A3 | 109.5° | 109.5° |
| C2' | N3' | C4' | 118.8° | 120.7° |
| H2A1 | C2A | H2A2 | 109.5° | 109.5° |
| H2A1 | C2A | H2A3 | 109.5° | 109.5° |
| H2A2 | C2A | H2A3 | 100.6° | 109.5° |
| N3' | C4' | N4' | 116.1° | 120.5° |
| N3' | C4' | C5' | 119.9° | 118.9° |
| N4' | C4' | C5' | 124.0° | 120.5° |
| C4' | N4' | H4'1 | 116.1° | 120.0° |
| C4' | N4' | H4'2 | 109.8° | 120.0° |
| C4' | C5' | C6' | 116.8° | 118.4° |
| C4' | C5' | C35 | 124.2° | 120.8° |
| H4'1 | N4' | H4'2 | 109.8° | 120.0° |
| C6' | C5' | C35 | 118.9° | 120.8° |
| C5' | C6' | H6' | 119.2° | 120.4° |
| C5' | C35 | N3 | 113.8° | 109.5° |
| C5' | C35 | H351 | 110.6° | 109.5° |
| C5' | C35 | H352 | 110.6° | 109.5° |
| N3 | C35 | H351 | 110.6° | 109.4° |
| N3 | C35 | H352 | 110.6° | 109.5° |
| C35 | N3 | C2 | 123.0° | 120.4° |
| C35 | N3 | C4 | 122.1° | 120.5° |
| H351 | C35 | H352 | 99.6° | 109.4° |
| C2 | N3 | C4 | 114.9° | 119.1° |
| N3 | C2 | OC2 | 126.9° | 128.9° |
| N3 | C2 | S1 | 109.8° | 102.3° |
| N3 | C4 | C5 | 112.2° | 118.5° |
| N3 | C4 | C4A | 121.1° | 120.7° |
| OC2 | C2 | S1 | 123.4° | 128.9° |
| C2 | S1 | C5 | 91.8° | 98.2° |
| S1 | C5 | C4 | 111.4° | 101.8° |
| S1 | C5 | C5A | 121.3° | 129.1° |
| C4 | C5 | C5A | 127.3° | 129.0° |
| C5 | C4 | C4A | 126.7° | 120.8° |
| C5 | C5A | C5B | 111.7° | 109.5° |
| C5 | C5A | H5A1 | 111.4° | 109.5° |
| C5 | C5A | H5A2 | 111.4° | 109.5° |
| C4 | C4A | H4A1 | 121.1° | 109.4° |
| C4 | C4A | H4A2 | 108.1° | 109.5° |
| C4 | C4A | H4A3 | 108.1° | 109.4° |
| H4A1 | C4A | H4A2 | 108.0° | 109.6° |
| H4A1 | C4A | H4A3 | 108.0° | 109.4° |
| H4A2 | C4A | H4A3 | 101.8° | 109.5° |
| C5B | C5A | H5A1 | 111.4° | 109.5° |
| C5B | C5A | H5A2 | 111.4° | 109.5° |
| C5A | C5B | O5G | 107.8° | 109.5° |
| C5A | C5B | H5B1 | 112.8° | 109.5° |
| C5A | C5B | H5B2 | 112.8° | 109.5° |
| H5A1 | C5A | H5A2 | 98.9° | 109.5° |
| O5G | C5B | H5B1 | 112.8° | 109.5° |
| O5G | C5B | H5B2 | 112.8° | 109.4° |
| C5B | O5G | P1 | 120.8° | 106.8° |
| H5B1 | C5B | H5B2 | 97.7° | 109.5° |
| O5G | P1 | O11 | 103.2° | 109.5° |
| O5G | P1 | O12 | 107.8° | 109.4° |
| O5G | P1 | O13 | 108.7° | 109.5° |
| O11 | P1 | O12 | 108.9° | 109.5° |
| O11 | P1 | O13 | 108.0° | 109.5° |
| P1 | O11 | P2 | 135.4° | 106.8° |
| O12 | P1 | O13 | 119.1° | 109.5° |
| P1 | O13 | H13 | 108.7° | 106.9° |
| O11 | P2 | O21 | 106.5° | 109.5° |
| O11 | P2 | O22 | 107.0° | 109.5° |
| O11 | P2 | O23 | 106.9° | 109.5° |
| O21 | P2 | O22 | 109.2° | 109.5° |
| O21 | P2 | O23 | 109.1° | 109.4° |
| P2 | O21 | H21 | 106.5° | 106.9° |
| O22 | P2 | O23 | 117.4° | 109.5° |
| P2 | O23 | H23 | 107.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2' | C2A | N3' | 178.9° | 179.7° |
| N1' | C2' | C2A | H2A1 | 180.0° | 90.0° |
| N1' | C2' | C2A | H2A2 | 54.7° | 150.0° |
| N1' | C2' | C2A | H2A3 | 54.7° | 30.0° |
| N1' | C2' | N3' | C4' | 0.2° | 0.5° |
| C2' | N1' | C6' | C5' | 0.2° | 0.0° |
| C2' | N1' | C6' | H6' | 179.9° | 179.9° |
| C6' | N1' | C2' | C2A | 178.6° | 180.0° |
| C6' | N1' | C2' | N3' | 0.2° | 0.3° |
| N1' | C6' | C5' | C4' | 0.2° | 0.0° |
| N1' | C6' | C5' | H6' | 180.0° | 179.9° |
| N1' | C6' | C5' | C35 | 180.0° | 180.0° |
| C2' | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
| C2' | C2A | H2A1 | H2A3 | 125.3° | 120.0° |
| C2' | C2A | H2A2 | H2A3 | 115.2° | 120.0° |
| C2A | C2' | N3' | C4' | 178.6° | 179.8° |
| N3' | C2' | C2A | H2A1 | 1.1° | 90.3° |
| N3' | C2' | C2A | H2A2 | 126.4° | 29.7° |
| N3' | C2' | C2A | H2A3 | 124.2° | 149.7° |
| C2' | N3' | C4' | N4' | 178.5° | 179.7° |
| C2' | N3' | C4' | C5' | 0.2° | 0.5° |
| H2A1 | C2A | H2A2 | H2A3 | 115.2° | 120.0° |
| N3' | C4' | N4' | C5' | 178.7° | 179.8° |
| N3' | C4' | N4' | H4'1 | 180.0° | 0.1° |
| N3' | C4' | N4' | H4'2 | 54.8° | 179.7° |
| N3' | C4' | C5' | C6' | 0.2° | 0.2° |
| N3' | C4' | C5' | C35 | 180.0° | 179.8° |
| C4' | N4' | H4'1 | H4'2 | 125.2° | 179.9° |
| N4' | C4' | C5' | C6' | 178.4° | 179.9° |
| N4' | C4' | C5' | C35 | 1.4° | 0.1° |
| C5' | C4' | N4' | H4'1 | 1.3° | 180.0° |
| C5' | C4' | N4' | H4'2 | 123.9° | 0.1° |
| C4' | C5' | C6' | C35 | 179.8° | 180.0° |
| C4' | C5' | C6' | H6' | 179.8° | 179.9° |
| C4' | C5' | C35 | N3 | 65.4° | 179.9° |
| C4' | C5' | C35 | H351 | 59.9° | 59.9° |
| C4' | C5' | C35 | H352 | 169.4° | 60.0° |
| C6' | C5' | C35 | N3 | 114.8° | 0.1° |
| C6' | C5' | C35 | H351 | 119.9° | 120.0° |
| C6' | C5' | C35 | H352 | 10.4° | 120.0° |
| C35 | C5' | C6' | H6' | 0.0° | 0.1° |
| C5' | C35 | N3 | H351 | 125.3° | 120.0° |
| C5' | C35 | N3 | H352 | 125.3° | 120.1° |
| C5' | C35 | H351 | H352 | 116.5° | 120.0° |
| C5' | C35 | N3 | C2 | 97.5° | 90.2° |
| C5' | C35 | N3 | C4 | 84.6° | 89.9° |
| N3 | C35 | H351 | H352 | 116.4° | 120.0° |
| C35 | N3 | C2 | C4 | 178.0° | 179.8° |
| C35 | N3 | C2 | OC2 | 3.4° | 0.1° |
| C35 | N3 | C2 | S1 | 177.7° | 179.9° |
| C35 | N3 | C4 | C5 | 178.1° | 180.0° |
| C35 | N3 | C4 | C4A | 1.7° | 0.1° |
| H351 | C35 | N3 | C2 | 27.8° | 149.7° |
| H351 | C35 | N3 | C4 | 150.1° | 30.1° |
| H352 | C35 | N3 | C2 | 137.2° | 29.8° |
| H352 | C35 | N3 | C4 | 40.7° | 150.0° |
| N3 | C2 | OC2 | S1 | 178.8° | 179.7° |
| N3 | C2 | S1 | C5 | 0.5° | 0.3° |
| C2 | N3 | C4 | C5 | 0.1° | 0.2° |
| C2 | N3 | C4 | C4A | 179.8° | 179.8° |
| C4 | N3 | C2 | OC2 | 178.6° | 179.9° |
| C4 | N3 | C2 | S1 | 0.3° | 0.3° |
| N3 | C4 | C5 | S1 | 0.5° | 0.1° |
| N3 | C4 | C5 | C4A | 179.9° | 179.9° |
| N3 | C4 | C5 | C5A | 175.9° | 180.0° |
| N3 | C4 | C4A | H4A1 | 180.0° | 179.9° |
| N3 | C4 | C4A | H4A2 | 54.7° | 60.0° |
| N3 | C4 | C4A | H4A3 | 54.8° | 60.0° |
| OC2 | C2 | S1 | C5 | 178.5° | 179.9° |
| C2 | S1 | C5 | C4 | 0.5° | 0.2° |
| C2 | S1 | C5 | C5A | 176.1° | 179.8° |
| S1 | C5 | C4 | C5A | 176.4° | 179.9° |
| S1 | C5 | C4 | C4A | 179.4° | 180.0° |
| S1 | C5 | C5A | C5B | 46.3° | 90.0° |
| S1 | C5 | C5A | H5A1 | 79.0° | 30.0° |
| S1 | C5 | C5A | H5A2 | 171.6° | 150.0° |
| C5 | C4 | C4A | H4A1 | 0.1° | 0.1° |
| C5 | C4 | C4A | H4A2 | 125.1° | 120.1° |
| C5 | C4 | C4A | H4A3 | 125.4° | 120.0° |
| C4 | C5 | C5A | C5B | 129.8° | 90.1° |
| C4 | C5 | C5A | H5A1 | 104.9° | 149.9° |
| C4 | C5 | C5A | H5A2 | 4.5° | 29.9° |
| C5A | C5 | C4 | C4A | 4.2° | 0.0° |
| C5 | C5A | C5B | H5A1 | 125.3° | 120.0° |
| C5 | C5A | C5B | H5A2 | 125.3° | 120.0° |
| C5 | C5A | H5A1 | H5A2 | 117.2° | 120.0° |
| C5 | C5A | C5B | O5G | 161.6° | 179.9° |
| C5 | C5A | C5B | H5B1 | 36.3° | 60.0° |
| C5 | C5A | C5B | H5B2 | 73.2° | 60.0° |
| C4 | C4A | H4A1 | H4A2 | 125.2° | 120.1° |
| C4 | C4A | H4A1 | H4A3 | 125.3° | 119.9° |
| C4 | C4A | H4A2 | H4A3 | 113.7° | 119.9° |
| H4A1 | C4A | H4A2 | H4A3 | 113.6° | 120.0° |
| C5B | C5A | H5A1 | H5A2 | 117.3° | 120.0° |
| C5A | C5B | O5G | H5B1 | 125.2° | 120.1° |
| C5A | C5B | O5G | H5B2 | 125.2° | 120.0° |
| C5A | C5B | H5B1 | H5B2 | 118.8° | 120.0° |
| C5A | C5B | O5G | P1 | 171.5° | 180.0° |
| H5A1 | C5A | C5B | O5G | 73.1° | 59.9° |
| H5A1 | C5A | C5B | H5B1 | 161.6° | 180.0° |
| H5A1 | C5A | C5B | H5B2 | 52.1° | 60.0° |
| H5A2 | C5A | C5B | O5G | 36.3° | 60.0° |
| H5A2 | C5A | C5B | H5B1 | 88.9° | 60.0° |
| H5A2 | C5A | C5B | H5B2 | 161.5° | 180.0° |
| O5G | C5B | H5B1 | H5B2 | 118.7° | 119.9° |
| C5B | O5G | P1 | O11 | 51.1° | 180.0° |
| C5B | O5G | P1 | O12 | 166.2° | 60.0° |
| C5B | O5G | P1 | O13 | 63.4° | 60.0° |
| H5B1 | C5B | O5G | P1 | 46.3° | 60.0° |
| H5B2 | C5B | O5G | P1 | 63.3° | 60.0° |
| O5G | P1 | O11 | O12 | 114.4° | 119.9° |
| O5G | P1 | O11 | O13 | 115.0° | 120.0° |
| O5G | P1 | O12 | O13 | 124.4° | 120.0° |
| O5G | P1 | O11 | P2 | 73.7° | 180.0° |
| O5G | P1 | O13 | H13 | 180.0° | 60.0° |
| O11 | P1 | O12 | O13 | 124.3° | 120.0° |
| O11 | P1 | O13 | H13 | 68.7° | 60.0° |
| P1 | O11 | P2 | O21 | 133.0° | 180.0° |
| P1 | O11 | P2 | O22 | 110.2° | 60.0° |
| P1 | O11 | P2 | O23 | 16.4° | 60.0° |
| O12 | P1 | O11 | P2 | 40.7° | 60.0° |
| O12 | P1 | O13 | H13 | 56.0° | 180.0° |
| O13 | P1 | O11 | P2 | 171.3° | 60.0° |
| O11 | P2 | O21 | O22 | 115.3° | 120.0° |
| O11 | P2 | O21 | O23 | 115.1° | 120.0° |
| O11 | P2 | O22 | O23 | 120.1° | 120.0° |
| O11 | P2 | O21 | H21 | 179.9° | 180.0° |
| O11 | P2 | O23 | H23 | 180.0° | 60.0° |
| O21 | P2 | O22 | O23 | 124.9° | 120.0° |
| O21 | P2 | O23 | H23 | 65.1° | 60.0° |
| O22 | P2 | O21 | H21 | 64.8° | 60.0° |
| O22 | P2 | O23 | H23 | 59.8° | 180.0° |
| O23 | P2 | O21 | H21 | 64.8° | 60.0° |
