A40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.35Å | |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.40Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.31Å | |
| C8 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N2 | CH2 | sing | 1.46Å | 1.46Å | |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| N9 | C1' | sing | 1.46Å | 1.46Å | |
| N6 | H6N1 | sing | 0.97Å | 1.02Å | |
| N6 | H6N2 | sing | 0.97Å | 1.02Å | |
| P | O1P | doub | 1.48Å | 1.43Å | |
| P | O2P | sing | 1.61Å | 1.61Å | |
| P | O5' | sing | 1.61Å | 1.62Å | |
| P | O3P | sing | 1.61Å | 1.49Å | |
| O2P | H2P | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.51Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.45Å | 1.40Å | |
| C4' | C3' | sing | 1.55Å | 1.55Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.46Å | |
| C1' | C2' | sing | 1.54Å | 1.50Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| C2' | C3' | sing | 1.55Å | 1.50Å | |
| C2' | H2'1 | sing | 1.09Å | 1.12Å | |
| C2' | H2'2 | sing | 1.09Å | 1.11Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HA | sing | 0.97Å | 0.95Å | |
| O3P | H3P | sing | 0.97Å | 0.95Å | |
| CH2 | HH21 | sing | 1.09Å | 1.11Å | |
| CH2 | HH22 | sing | 1.09Å | 1.12Å | |
| CH2 | HH23 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.5° | 121.2° |
| N1 | C2 | N2 | 116.0° | 118.9° |
| N1 | C2 | N3 | 126.7° | 122.2° |
| N1 | C6 | C5 | 114.2° | 118.5° |
| N1 | C6 | N6 | 120.5° | 120.8° |
| N2 | C2 | N3 | 117.3° | 118.9° |
| C2 | N2 | CH2 | 111.3° | 120.0° |
| C2 | N2 | H2 | 124.3° | 120.0° |
| C2 | N3 | C4 | 110.2° | 120.6° |
| C5 | C4 | N3 | 128.0° | 119.2° |
| C5 | C4 | N9 | 105.4° | 106.0° |
| C4 | C5 | C6 | 118.4° | 118.3° |
| C4 | C5 | N7 | 111.7° | 107.2° |
| N3 | C4 | N9 | 126.6° | 134.8° |
| C4 | N9 | C8 | 105.8° | 107.4° |
| C4 | N9 | C1' | 126.1° | 126.3° |
| C6 | C5 | N7 | 129.9° | 134.6° |
| C5 | C6 | N6 | 125.3° | 120.7° |
| C5 | N7 | C8 | 102.9° | 109.4° |
| C6 | N6 | H6N1 | 120.5° | 120.0° |
| C6 | N6 | H6N2 | 125.4° | 120.0° |
| N9 | C8 | N7 | 114.2° | 110.0° |
| N9 | C8 | H8 | 122.9° | 125.0° |
| C8 | N9 | C1' | 127.9° | 126.3° |
| N7 | C8 | H8 | 122.9° | 125.0° |
| CH2 | N2 | H2 | 124.4° | 120.0° |
| N2 | CH2 | HH21 | 111.3° | 109.5° |
| N2 | CH2 | HH22 | 111.5° | 109.4° |
| N2 | CH2 | HH23 | 111.5° | 109.5° |
| N9 | C1' | O4' | 106.3° | 109.9° |
| N9 | C1' | C2' | 115.6° | 109.9° |
| N9 | C1' | H1' | 110.4° | 109.8° |
| H6N1 | N6 | H6N2 | 114.1° | 120.1° |
| O1P | P | O2P | 105.6° | 109.5° |
| O1P | P | O5' | 109.4° | 109.5° |
| O1P | P | O3P | 122.1° | 109.4° |
| O2P | P | O5' | 101.0° | 109.5° |
| O2P | P | O3P | 104.4° | 109.4° |
| P | O2P | H2P | 105.6° | 106.8° |
| O5' | P | O3P | 111.9° | 109.5° |
| P | O5' | C5' | 112.6° | 106.8° |
| P | O3P | H3P | 122.1° | 106.8° |
| O5' | C5' | C4' | 106.1° | 109.5° |
| O5' | C5' | H5'1 | 113.5° | 109.4° |
| O5' | C5' | H5'2 | 113.5° | 109.5° |
| C4' | C5' | H5'1 | 113.5° | 109.4° |
| C4' | C5' | H5'2 | 113.5° | 109.5° |
| C5' | C4' | O4' | 112.1° | 110.8° |
| C5' | C4' | C3' | 112.8° | 110.6° |
| C5' | C4' | H4' | 108.4° | 110.6° |
| H5'1 | C5' | H5'2 | 97.0° | 109.5° |
| O4' | C4' | C3' | 106.7° | 103.6° |
| O4' | C4' | H4' | 108.3° | 110.5° |
| C4' | O4' | C1' | 109.3° | 106.8° |
| C3' | C4' | H4' | 108.3° | 110.6° |
| C4' | C3' | C2' | 103.1° | 102.1° |
| C4' | C3' | O3' | 107.4° | 110.9° |
| C4' | C3' | H3' | 109.9° | 110.9° |
| O4' | C1' | C2' | 103.6° | 107.5° |
| O4' | C1' | H1' | 110.4° | 109.9° |
| C2' | C1' | H1' | 110.4° | 109.9° |
| C1' | C2' | C3' | 102.6° | 104.2° |
| C1' | C2' | H2'1 | 114.8° | 110.5° |
| C1' | C2' | H2'2 | 114.8° | 110.5° |
| C3' | C2' | H2'1 | 114.8° | 110.5° |
| C3' | C2' | H2'2 | 114.8° | 110.5° |
| C2' | C3' | O3' | 116.1° | 110.9° |
| C2' | C3' | H3' | 110.0° | 110.9° |
| H2'1 | C2' | H2'2 | 95.7° | 110.5° |
| O3' | C3' | H3' | 109.9° | 110.8° |
| C3' | O3' | HA | 116.1° | 106.8° |
| HH21 | CH2 | HH22 | 111.5° | 109.5° |
| HH21 | CH2 | HH23 | 111.5° | 109.5° |
| HH22 | CH2 | HH23 | 98.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 178.6° | 179.7° |
| N1 | C2 | N3 | C4 | 1.6° | 0.6° |
| C2 | N1 | C6 | C5 | 0.8° | 0.0° |
| C2 | N1 | C6 | N6 | 179.8° | 180.0° |
| N1 | C2 | N2 | CH2 | 177.7° | 0.0° |
| N1 | C2 | N2 | H2 | 2.2° | 179.9° |
| C6 | N1 | C2 | N2 | 179.5° | 180.0° |
| C6 | N1 | C2 | N3 | 1.0° | 0.3° |
| N1 | C6 | C5 | C4 | 1.8° | 0.0° |
| N1 | C6 | C5 | N6 | 178.9° | 179.9° |
| N1 | C6 | C5 | N7 | 179.3° | 180.0° |
| N1 | C6 | N6 | H6N1 | 180.0° | 0.0° |
| N1 | C6 | N6 | H6N2 | 1.2° | 180.0° |
| N2 | C2 | N3 | C4 | 179.9° | 179.7° |
| C2 | N2 | CH2 | H2 | 180.0° | 179.9° |
| C2 | N2 | CH2 | HH21 | 180.0° | 60.0° |
| C2 | N2 | CH2 | HH22 | 54.7° | 179.9° |
| C2 | N2 | CH2 | HH23 | 54.7° | 60.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.6° |
| C2 | N3 | C4 | N9 | 179.5° | 179.7° |
| N3 | C2 | N2 | CH2 | 0.9° | 179.7° |
| N3 | C2 | N2 | H2 | 179.1° | 0.2° |
| C5 | C4 | N3 | N9 | 179.1° | 179.7° |
| C4 | C5 | C6 | N7 | 177.5° | 179.9° |
| C4 | C5 | C6 | N6 | 179.3° | 180.0° |
| C5 | C4 | N9 | C8 | 0.9° | 0.0° |
| C4 | C5 | N7 | C8 | 1.0° | 0.0° |
| C5 | C4 | N9 | C1' | 176.6° | 180.0° |
| N3 | C4 | C5 | C6 | 1.2° | 0.3° |
| N3 | C4 | C5 | N7 | 179.2° | 179.8° |
| N3 | C4 | N9 | C8 | 179.9° | 179.7° |
| N3 | C4 | N9 | C1' | 4.1° | 0.3° |
| N9 | C4 | C5 | C6 | 178.0° | 179.9° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | C1' | 175.6° | 180.0° |
| C4 | N9 | C8 | N7 | 1.7° | 0.0° |
| C4 | N9 | C8 | H8 | 178.4° | 180.0° |
| C4 | N9 | C1' | O4' | 107.5° | 156.7° |
| C4 | N9 | C1' | C2' | 138.3° | 85.3° |
| C4 | N9 | C1' | H1' | 12.2° | 35.7° |
| C6 | C5 | N7 | C8 | 178.6° | 179.9° |
| C5 | C6 | N6 | H6N1 | 1.2° | 179.9° |
| C5 | C6 | N6 | H6N2 | 180.0° | 0.1° |
| N7 | C5 | C6 | N6 | 1.8° | 0.1° |
| C5 | N7 | C8 | N9 | 1.6° | 0.0° |
| C5 | N7 | C8 | H8 | 178.4° | 180.0° |
| C6 | N6 | H6N1 | H6N2 | 178.9° | 180.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C8 | N9 | C1' | O4' | 67.3° | 23.3° |
| C8 | N9 | C1' | C2' | 47.0° | 94.7° |
| C8 | N9 | C1' | H1' | 173.0° | 144.3° |
| N7 | C8 | N9 | C1' | 177.3° | 180.0° |
| H8 | C8 | N9 | C1' | 2.7° | 0.0° |
| N2 | CH2 | HH21 | HH22 | 125.3° | 120.0° |
| N2 | CH2 | HH21 | HH23 | 125.3° | 120.0° |
| N2 | CH2 | HH22 | HH23 | 117.4° | 119.9° |
| H2 | N2 | CH2 | HH21 | 0.0° | 120.1° |
| H2 | N2 | CH2 | HH22 | 125.3° | 0.0° |
| H2 | N2 | CH2 | HH23 | 125.2° | 119.9° |
| N9 | C1' | O4' | C4' | 152.0° | 145.8° |
| N9 | C1' | O4' | C2' | 122.2° | 119.5° |
| N9 | C1' | O4' | H1' | 119.7° | 120.9° |
| N9 | C1' | C2' | H1' | 126.1° | 121.0° |
| N9 | C1' | C2' | C3' | 154.1° | 121.4° |
| N9 | C1' | C2' | H2'1 | 28.9° | 119.9° |
| N9 | C1' | C2' | H2'2 | 80.6° | 2.8° |
| O1P | P | O2P | O5' | 113.9° | 120.1° |
| O1P | P | O2P | O3P | 129.9° | 120.0° |
| O1P | P | O5' | O3P | 138.5° | 120.0° |
| O1P | P | O2P | H2P | 180.0° | 180.0° |
| O1P | P | O5' | C5' | 170.6° | 55.1° |
| O1P | P | O3P | H3P | 180.0° | 60.0° |
| O2P | P | O5' | O3P | 110.5° | 120.0° |
| O2P | P | O5' | C5' | 78.4° | 65.0° |
| O2P | P | O3P | H3P | 60.8° | 60.0° |
| O5' | P | O2P | H2P | 66.1° | 59.9° |
| P | O5' | C5' | C4' | 175.0° | 180.0° |
| P | O5' | C5' | H5'1 | 59.8° | 60.1° |
| P | O5' | C5' | H5'2 | 49.7° | 60.0° |
| O5' | P | O3P | H3P | 47.6° | 180.0° |
| O3P | P | O2P | H2P | 50.1° | 60.0° |
| O3P | P | O5' | C5' | 32.2° | 175.0° |
| O5' | C5' | C4' | H5'1 | 125.2° | 119.9° |
| O5' | C5' | C4' | H5'2 | 125.3° | 120.1° |
| O5' | C5' | H5'1 | H5'2 | 119.4° | 120.0° |
| O5' | C5' | C4' | O4' | 62.9° | 70.7° |
| O5' | C5' | C4' | C3' | 57.7° | 175.0° |
| O5' | C5' | C4' | H4' | 177.6° | 52.1° |
| C4' | C5' | H5'1 | H5'2 | 119.4° | 120.0° |
| C5' | C4' | O4' | C3' | 124.0° | 118.7° |
| C5' | C4' | O4' | H4' | 119.5° | 122.8° |
| C5' | C4' | C3' | H4' | 119.9° | 122.9° |
| C5' | C4' | O4' | C1' | 132.8° | 158.5° |
| C5' | C4' | C3' | C2' | 108.2° | 155.7° |
| C5' | C4' | C3' | O3' | 128.7° | 86.1° |
| C5' | C4' | C3' | H3' | 9.1° | 37.5° |
| H5'1 | C5' | C4' | O4' | 62.4° | 169.4° |
| H5'1 | C5' | C4' | C3' | 177.1° | 55.0° |
| H5'1 | C5' | C4' | H4' | 57.1° | 67.9° |
| H5'2 | C5' | C4' | O4' | 171.9° | 49.3° |
| H5'2 | C5' | C4' | C3' | 67.6° | 65.0° |
| H5'2 | C5' | C4' | H4' | 52.3° | 172.1° |
| O4' | C4' | C3' | H4' | 116.5° | 118.4° |
| C4' | O4' | C1' | C2' | 29.8° | 26.3° |
| C4' | O4' | C1' | H1' | 88.3° | 93.2° |
| O4' | C4' | C3' | C2' | 15.4° | 36.9° |
| O4' | C4' | C3' | O3' | 107.7° | 155.2° |
| O4' | C4' | C3' | H3' | 132.7° | 81.2° |
| C3' | C4' | O4' | C1' | 8.9° | 39.8° |
| C4' | C3' | C2' | C1' | 32.6° | 20.9° |
| C4' | C3' | C2' | O3' | 117.2° | 118.2° |
| C4' | C3' | C2' | H3' | 117.2° | 118.2° |
| C4' | C3' | C2' | H2'1 | 92.7° | 97.8° |
| C4' | C3' | C2' | H2'2 | 157.8° | 139.6° |
| C4' | C3' | O3' | H3' | 119.6° | 123.7° |
| C4' | C3' | O3' | HA | 65.3° | 174.1° |
| H4' | C4' | O4' | C1' | 107.6° | 78.7° |
| H4' | C4' | C3' | C2' | 131.9° | 81.4° |
| H4' | C4' | C3' | O3' | 8.7° | 36.8° |
| H4' | C4' | C3' | H3' | 110.9° | 160.4° |
| O4' | C1' | C2' | H1' | 118.2° | 119.5° |
| O4' | C1' | C2' | C3' | 38.4° | 1.9° |
| O4' | C1' | C2' | H2'1 | 86.9° | 120.6° |
| O4' | C1' | C2' | H2'2 | 163.6° | 116.7° |
| C1' | C2' | C3' | H2'1 | 125.3° | 118.7° |
| C1' | C2' | C3' | H2'2 | 125.2° | 118.7° |
| C1' | C2' | H2'1 | H2'2 | 120.7° | 122.6° |
| C1' | C2' | C3' | O3' | 84.6° | 139.1° |
| C1' | C2' | C3' | H3' | 149.8° | 97.3° |
| H1' | C1' | C2' | C3' | 79.8° | 117.6° |
| H1' | C1' | C2' | H2'1 | 154.9° | 1.1° |
| H1' | C1' | C2' | H2'2 | 45.5° | 123.8° |
| C3' | C2' | H2'1 | H2'2 | 120.7° | 122.6° |
| C2' | C3' | O3' | H3' | 125.6° | 123.6° |
| C2' | C3' | O3' | HA | 180.0° | 61.4° |
| H2'1 | C2' | C3' | O3' | 150.2° | 20.4° |
| H2'1 | C2' | C3' | H3' | 24.5° | 144.0° |
| H2'2 | C2' | C3' | O3' | 40.6° | 102.2° |
| H2'2 | C2' | C3' | H3' | 85.0° | 21.4° |
| H3' | C3' | O3' | HA | 54.3° | 62.2° |
| HH21 | CH2 | HH22 | HH23 | 117.4° | 120.0° |
