LII
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4A | C4 | doub | 1.42Å | 1.46Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.39Å | Aromatic |
| C4A | C5 | sing | 1.40Å | 1.47Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N4 | sing | 1.38Å | 1.30Å | |
| C2 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N16 | sing | 1.38Å | 1.30Å | |
| C8A | N1 | doub | 1.34Å | 1.41Å | Aromatic |
| C8A | N8 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.40Å | 1.50Å | Aromatic |
| C6 | C9 | sing | 1.47Å | 1.51Å | |
| C7 | N8 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C5A | H51 | sing | 1.09Å | 1.11Å | |
| C5A | H52 | sing | 1.09Å | 1.11Å | |
| C5A | H53 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | doub | 1.34Å | 1.34Å | |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C1' | C2' | doub | 1.40Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.38Å | Aromatic |
| C1' | C10 | sing | 1.47Å | 1.49Å | |
| C2' | C3' | sing | 1.39Å | 1.41Å | Aromatic |
| C2' | O2' | sing | 1.36Å | 1.39Å | |
| C3' | C4' | doub | 1.38Å | 1.33Å | Aromatic |
| C3' | H3'1 | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.39Å | 1.49Å | Aromatic |
| C4' | H4'1 | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.39Å | Aromatic |
| C5' | O5' | sing | 1.36Å | 1.29Å | |
| C6' | H6'1 | sing | 1.08Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C2X | O2' | sing | 1.43Å | 1.44Å | |
| C2X | H2A1 | sing | 1.09Å | 1.11Å | |
| C2X | H2A2 | sing | 1.09Å | 1.11Å | |
| C2X | H2A3 | sing | 1.09Å | 1.12Å | |
| C5X | O5' | sing | 1.43Å | 1.33Å | |
| C5X | H5'1 | sing | 1.09Å | 1.12Å | |
| C5X | H5'2 | sing | 1.09Å | 1.12Å | |
| C5X | H5'3 | sing | 1.09Å | 1.11Å | |
| N4 | H41 | sing | 0.97Å | 1.02Å | |
| N4 | H42 | sing | 0.97Å | 1.02Å | |
| N16 | H161 | sing | 0.97Å | 1.02Å | |
| N16 | H162 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C4A | C8A | 115.4° | 118.6° |
| C4 | C4A | C5 | 124.9° | 122.0° |
| C4A | C4 | N3 | 120.7° | 118.3° |
| C4A | C4 | N4 | 125.2° | 120.8° |
| C8A | C4A | C5 | 119.7° | 119.4° |
| C4A | C8A | N1 | 120.0° | 118.4° |
| C4A | C8A | N8 | 123.0° | 120.2° |
| C4A | C5 | C6 | 115.0° | 117.9° |
| C4A | C5 | C5A | 128.4° | 121.1° |
| N3 | C4 | N4 | 114.2° | 120.8° |
| C4 | N3 | C2 | 120.3° | 121.2° |
| C4 | N4 | H41 | 106.7° | 120.1° |
| C4 | N4 | H42 | 125.2° | 120.0° |
| N3 | C2 | N1 | 123.3° | 122.9° |
| N3 | C2 | N16 | 119.4° | 118.5° |
| N1 | C2 | N16 | 117.3° | 118.6° |
| C2 | N1 | C8A | 119.4° | 120.6° |
| C2 | N16 | H161 | 108.6° | 120.0° |
| C2 | N16 | H162 | 119.4° | 120.0° |
| N1 | C8A | N8 | 116.9° | 121.4° |
| C8A | N8 | C7 | 120.1° | 121.6° |
| C6 | C5 | C5A | 114.9° | 121.1° |
| C5 | C6 | C7 | 120.9° | 119.4° |
| C5 | C6 | C9 | 123.2° | 120.3° |
| C5 | C5A | H51 | 105.6° | 109.5° |
| C5 | C5A | H52 | 128.4° | 109.5° |
| C5 | C5A | H53 | 105.6° | 109.5° |
| C7 | C6 | C9 | 115.9° | 120.3° |
| C6 | C7 | N8 | 119.7° | 121.5° |
| C6 | C7 | H71 | 126.2° | 119.2° |
| C6 | C9 | C10 | 126.3° | 120.0° |
| C6 | C9 | H91 | 123.5° | 120.0° |
| N8 | C7 | H71 | 114.1° | 119.3° |
| H51 | C5A | H52 | 105.6° | 109.4° |
| H51 | C5A | H53 | 103.7° | 109.4° |
| H52 | C5A | H53 | 105.5° | 109.5° |
| C10 | C9 | H91 | 110.2° | 120.0° |
| C9 | C10 | C1' | 131.5° | 120.0° |
| C9 | C10 | H101 | 107.7° | 120.0° |
| C2' | C1' | C6' | 119.4° | 119.7° |
| C2' | C1' | C10 | 123.6° | 120.2° |
| C1' | C2' | C3' | 118.5° | 119.8° |
| C1' | C2' | O2' | 111.6° | 120.1° |
| C6' | C1' | C10 | 117.0° | 120.2° |
| C1' | C6' | C5' | 123.0° | 119.8° |
| C1' | C6' | H6'1 | 118.2° | 120.1° |
| C1' | C10 | H101 | 120.9° | 120.0° |
| C3' | C2' | O2' | 129.9° | 120.1° |
| C2' | C3' | C4' | 123.6° | 120.1° |
| C2' | C3' | H3'1 | 121.3° | 119.9° |
| C2' | O2' | C2X | 109.5° | 106.8° |
| C4' | C3' | H3'1 | 115.1° | 119.9° |
| C3' | C4' | C5' | 119.1° | 120.3° |
| C3' | C4' | H4'1 | 114.8° | 119.8° |
| C5' | C4' | H4'1 | 126.1° | 119.8° |
| C4' | C5' | C6' | 116.3° | 120.1° |
| C4' | C5' | O5' | 119.2° | 119.9° |
| C6' | C5' | O5' | 124.5° | 119.9° |
| C5' | C6' | H6'1 | 118.8° | 120.0° |
| C5' | O5' | C5X | 124.0° | 106.8° |
| O2' | C2X | H2A1 | 112.2° | 109.4° |
| O2' | C2X | H2A2 | 109.4° | 109.5° |
| O2' | C2X | H2A3 | 112.2° | 109.5° |
| H2A1 | C2X | H2A2 | 112.2° | 109.5° |
| H2A1 | C2X | H2A3 | 98.3° | 109.5° |
| H2A2 | C2X | H2A3 | 112.2° | 109.5° |
| O5' | C5X | H5'1 | 107.1° | 109.5° |
| O5' | C5X | H5'2 | 124.0° | 109.5° |
| O5' | C5X | H5'3 | 107.0° | 109.4° |
| H5'1 | C5X | H5'2 | 107.1° | 109.5° |
| H5'1 | C5X | H5'3 | 102.6° | 109.5° |
| H5'2 | C5X | H5'3 | 107.1° | 109.4° |
| H41 | N4 | H42 | 106.7° | 120.0° |
| H161 | N16 | H162 | 108.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C4A | C8A | C5 | 178.1° | 179.8° |
| C4A | C4 | N3 | N4 | 180.0° | 179.9° |
| C4A | C4 | N3 | C2 | 2.8° | 0.1° |
| C4 | C4A | C8A | N1 | 11.1° | 0.1° |
| C4 | C4A | C8A | N8 | 170.4° | 180.0° |
| C4 | C4A | C5 | C6 | 164.4° | 179.7° |
| C4 | C4A | C5 | C5A | 31.4° | 0.0° |
| C4A | C4 | N4 | H41 | 54.7° | 44.4° |
| C4A | C4 | N4 | H42 | 180.0° | 135.6° |
| C8A | C4A | C4 | N3 | 9.9° | 0.1° |
| C8A | C4A | C4 | N4 | 170.0° | 180.0° |
| C4A | C8A | N1 | C2 | 5.5° | 0.0° |
| C4A | C8A | N1 | N8 | 178.6° | 180.0° |
| C8A | C4A | C5 | C6 | 13.4° | 0.5° |
| C8A | C4A | C5 | C5A | 150.7° | 179.8° |
| C4A | C8A | N8 | C7 | 2.3° | 0.0° |
| C5 | C4A | C4 | N3 | 172.1° | 179.7° |
| C5 | C4A | C4 | N4 | 7.9° | 0.2° |
| C5 | C4A | C8A | N1 | 170.9° | 179.7° |
| C5 | C4A | C8A | N8 | 7.7° | 0.2° |
| C4A | C5 | C6 | C5A | 166.3° | 179.8° |
| C4A | C5 | C6 | C7 | 14.2° | 0.5° |
| C4A | C5 | C6 | C9 | 168.5° | 179.8° |
| C4A | C5 | C5A | H51 | 54.7° | 83.6° |
| C4A | C5 | C5A | H52 | 180.0° | 156.4° |
| C4A | C5 | C5A | H53 | 54.7° | 36.3° |
| C4 | N3 | C2 | N1 | 3.6° | 0.0° |
| C4 | N3 | C2 | N16 | 176.0° | 180.0° |
| N3 | C4 | N4 | H41 | 125.3° | 135.5° |
| N3 | C4 | N4 | H42 | 0.0° | 44.5° |
| N4 | C4 | N3 | C2 | 177.2° | 179.9° |
| C4 | N4 | H41 | H42 | 135.8° | 180.0° |
| N3 | C2 | N1 | N16 | 179.7° | 179.9° |
| N3 | C2 | N1 | C8A | 2.4° | 0.0° |
| N3 | C2 | N16 | H161 | 54.8° | 180.0° |
| N3 | C2 | N16 | H162 | 180.0° | 0.1° |
| C2 | N1 | C8A | N8 | 175.8° | 180.0° |
| N1 | C2 | N16 | H161 | 124.9° | 0.1° |
| N1 | C2 | N16 | H162 | 0.3° | 180.0° |
| N16 | C2 | N1 | C8A | 177.3° | 180.0° |
| C2 | N16 | H161 | H162 | 131.3° | 179.9° |
| N1 | C8A | N8 | C7 | 176.3° | 180.0° |
| C8A | N8 | C7 | C6 | 2.9° | 0.1° |
| C8A | N8 | C7 | H71 | 177.1° | 180.0° |
| C5 | C6 | C7 | C9 | 177.4° | 179.7° |
| C5 | C6 | C7 | N8 | 9.6° | 0.3° |
| C5 | C6 | C7 | H71 | 170.3° | 179.7° |
| C6 | C5 | C5A | H51 | 141.1° | 96.6° |
| C6 | C5 | C5A | H52 | 15.8° | 23.4° |
| C6 | C5 | C5A | H53 | 109.4° | 143.4° |
| C5 | C6 | C9 | C10 | 130.5° | 140.6° |
| C5 | C6 | C9 | H91 | 49.4° | 39.5° |
| C5A | C5 | C6 | C7 | 152.1° | 179.7° |
| C5A | C5 | C6 | C9 | 25.1° | 0.0° |
| C5 | C5A | H51 | H52 | 138.4° | 120.0° |
| C5 | C5A | H51 | H53 | 110.8° | 120.0° |
| C5 | C5A | H52 | H53 | 125.3° | 120.1° |
| C6 | C7 | N8 | H71 | 180.0° | 179.9° |
| C7 | C6 | C9 | C10 | 46.8° | 39.7° |
| C7 | C6 | C9 | H91 | 133.2° | 140.3° |
| C9 | C6 | C7 | N8 | 172.9° | 180.0° |
| C9 | C6 | C7 | H71 | 7.1° | 0.0° |
| C6 | C9 | C10 | H91 | 180.0° | 179.9° |
| C6 | C9 | C10 | C1' | 9.3° | 8.7° |
| C6 | C9 | C10 | H101 | 170.8° | 171.3° |
| H51 | C5A | H52 | H53 | 109.4° | 119.9° |
| C9 | C10 | C1' | C2' | 46.5° | 142.2° |
| C9 | C10 | C1' | C6' | 133.5° | 38.0° |
| C9 | C10 | C1' | H101 | 180.0° | 180.0° |
| H91 | C9 | C10 | C1' | 170.7° | 171.4° |
| H91 | C9 | C10 | H101 | 9.2° | 8.6° |
| C2' | C1' | C6' | C10 | 179.9° | 179.8° |
| C1' | C2' | C3' | O2' | 179.6° | 179.9° |
| C1' | C2' | C3' | C4' | 0.4° | 0.0° |
| C1' | C2' | C3' | H3'1 | 179.6° | 180.0° |
| C2' | C1' | C6' | C5' | 0.0° | 0.4° |
| C2' | C1' | C6' | H6'1 | 180.0° | 180.0° |
| C2' | C1' | C10 | H101 | 133.5° | 37.8° |
| C1' | C2' | O2' | C2X | 163.5° | 179.9° |
| C6' | C1' | C2' | C3' | 0.2° | 0.2° |
| C6' | C1' | C2' | O2' | 179.9° | 179.7° |
| C1' | C6' | C5' | C4' | 0.1° | 0.5° |
| C1' | C6' | C5' | H6'1 | 180.0° | 179.6° |
| C1' | C6' | C5' | O5' | 180.0° | 179.8° |
| C6' | C1' | C10 | H101 | 46.6° | 141.9° |
| C10 | C1' | C2' | C3' | 179.8° | 180.0° |
| C10 | C1' | C2' | O2' | 0.2° | 0.0° |
| C10 | C1' | C6' | C5' | 179.9° | 179.8° |
| C10 | C1' | C6' | H6'1 | 0.1° | 0.2° |
| C2' | C3' | C4' | H3'1 | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.3° | 0.0° |
| C2' | C3' | C4' | H4'1 | 179.7° | 180.0° |
| C3' | C2' | O2' | C2X | 16.9° | 0.0° |
| O2' | C2' | C3' | C4' | 180.0° | 180.0° |
| O2' | C2' | C3' | H3'1 | 0.0° | 0.1° |
| C2' | O2' | C2X | H2A1 | 54.8° | 60.1° |
| C2' | O2' | C2X | H2A2 | 180.0° | 60.0° |
| C2' | O2' | C2X | H2A3 | 54.8° | 180.0° |
| C3' | C4' | C5' | H4'1 | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 0.0° | 0.2° |
| C3' | C4' | C5' | O5' | 179.9° | 180.0° |
| H3'1 | C3' | C4' | C5' | 179.7° | 180.0° |
| H3'1 | C3' | C4' | H4'1 | 0.3° | 0.0° |
| C4' | C5' | C6' | O5' | 179.9° | 179.8° |
| C4' | C5' | C6' | H6'1 | 179.9° | 180.0° |
| C4' | C5' | O5' | C5X | 177.0° | 0.0° |
| H4'1 | C4' | C5' | C6' | 180.0° | 179.8° |
| H4'1 | C4' | C5' | O5' | 0.1° | 0.0° |
| C6' | C5' | O5' | C5X | 2.9° | 179.8° |
| O5' | C5' | C6' | H6'1 | 0.0° | 0.2° |
| C5' | O5' | C5X | H5'1 | 54.7° | 60.0° |
| C5' | O5' | C5X | H5'2 | 180.0° | 180.0° |
| C5' | O5' | C5X | H5'3 | 54.8° | 60.0° |
| O2' | C2X | H2A1 | H2A2 | 123.7° | 120.0° |
| O2' | C2X | H2A1 | H2A3 | 118.1° | 119.9° |
| O2' | C2X | H2A2 | H2A3 | 125.2° | 120.0° |
| H2A1 | C2X | H2A2 | H2A3 | 109.5° | 120.0° |
| O5' | C5X | H5'1 | H5'2 | 134.9° | 120.0° |
| O5' | C5X | H5'1 | H5'3 | 112.5° | 120.0° |
| O5' | C5X | H5'2 | H5'3 | 125.2° | 120.0° |
| H5'1 | C5X | H5'2 | H5'3 | 109.5° | 120.0° |
