A44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| CB' | CA' | sing | 1.53Å | 1.51Å | |
| CB' | OC' | sing | 1.43Å | 1.45Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| CD' | OC' | sing | 1.43Å | 1.45Å | |
| CA' | O2' | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.38Å | Aromatic |
| O2' | C2' | sing | 1.43Å | 1.42Å | |
| C2' | C1' | sing | 1.55Å | 1.52Å | |
| C2' | C3' | sing | 1.55Å | 1.52Å | |
| N9 | C1' | sing | 1.46Å | 1.46Å | |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| C1' | O4' | sing | 1.44Å | 1.42Å | |
| O3' | C3' | sing | 1.43Å | 1.42Å | |
| C3' | C4' | sing | 1.54Å | 1.52Å | |
| O4' | C4' | sing | 1.44Å | 1.45Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| O5' | P | sing | 1.61Å | 1.58Å | |
| OP1 | P | doub | 1.48Å | 1.48Å | |
| P | OP2 | sing | 1.61Å | 1.47Å | |
| P | OP3 | sing | 1.61Å | 1.59Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N6 | H61 | sing | 0.97Å | 1.00Å | |
| N6 | H62 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| CA' | HCA2 | sing | 1.09Å | 1.10Å | |
| CA' | HCA1 | sing | 1.09Å | 1.10Å | |
| CD' | HCD1 | sing | 1.09Å | 1.10Å | |
| CD' | HCD2 | sing | 1.09Å | 1.10Å | |
| CD' | HCD3 | sing | 1.09Å | 1.10Å | |
| CB' | HCB1 | sing | 1.09Å | 1.10Å | |
| CB' | HCB2 | sing | 1.09Å | 1.10Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 129.4° | 122.5° |
| C2 | N1 | C6 | 119.1° | 121.2° |
| N1 | C2 | H2 | 115.3° | 118.8° |
| C2 | N3 | C4 | 110.4° | 120.6° |
| N3 | C2 | H2 | 115.3° | 118.7° |
| N1 | C6 | N6 | 118.5° | 120.8° |
| N1 | C6 | C5 | 117.3° | 118.5° |
| CA' | CB' | OC' | 112.1° | 109.5° |
| CB' | CA' | O2' | 111.0° | 109.5° |
| CB' | CA' | HCA2 | 109.1° | 109.4° |
| CB' | CA' | HCA1 | 109.1° | 109.4° |
| CA' | CB' | HCB1 | 108.8° | 109.5° |
| CA' | CB' | HCB2 | 108.8° | 109.5° |
| CB' | OC' | CD' | 112.7° | 114.0° |
| OC' | CB' | HCB1 | 108.8° | 109.5° |
| OC' | CB' | HCB2 | 108.8° | 109.5° |
| N3 | C4 | C5 | 126.8° | 119.0° |
| N3 | C4 | N9 | 127.4° | 134.9° |
| N6 | C6 | C5 | 124.2° | 120.7° |
| C6 | N6 | H61 | 109.5° | 120.1° |
| C6 | N6 | H62 | 109.5° | 120.0° |
| C6 | C5 | C4 | 117.1° | 118.2° |
| C6 | C5 | N7 | 132.2° | 134.7° |
| OC' | CD' | HCD1 | 109.5° | 109.5° |
| OC' | CD' | HCD2 | 109.5° | 109.5° |
| OC' | CD' | HCD3 | 109.5° | 109.5° |
| CA' | O2' | C2' | 112.3° | 114.0° |
| O2' | CA' | HCA2 | 109.1° | 109.5° |
| O2' | CA' | HCA1 | 109.1° | 109.5° |
| C5 | C4 | N9 | 105.8° | 106.0° |
| C4 | C5 | N7 | 110.7° | 107.1° |
| C4 | N9 | C1' | 126.1° | 126.2° |
| C4 | N9 | C8 | 105.8° | 107.4° |
| C5 | N7 | C8 | 103.9° | 109.4° |
| O2' | C2' | C1' | 109.4° | 110.9° |
| O2' | C2' | C3' | 113.2° | 110.9° |
| O2' | C2' | H2' | 111.9° | 110.8° |
| C1' | C2' | C3' | 100.9° | 102.1° |
| C2' | C1' | N9 | 110.4° | 110.6° |
| C2' | C1' | O4' | 107.3° | 103.4° |
| C1' | C2' | H2' | 110.4° | 110.9° |
| C2' | C1' | H1' | 109.4° | 110.6° |
| C2' | C3' | O3' | 113.3° | 110.7° |
| C2' | C3' | C4' | 102.0° | 104.2° |
| C2' | C3' | H3' | 108.4° | 110.5° |
| C3' | C2' | H2' | 110.4° | 110.9° |
| C1' | N9 | C8 | 128.1° | 126.3° |
| N9 | C1' | O4' | 108.6° | 110.7° |
| N9 | C1' | H1' | 110.3° | 110.8° |
| N9 | C8 | N7 | 113.8° | 110.0° |
| N9 | C8 | H8 | 123.1° | 125.0° |
| N7 | C8 | H8 | 123.1° | 125.0° |
| C1' | O4' | C4' | 109.7° | 107.0° |
| O4' | C1' | H1' | 110.8° | 110.6° |
| O3' | C3' | C4' | 114.5° | 110.4° |
| O3' | C3' | H3' | 109.8° | 110.5° |
| C3' | O3' | HO3' | 109.5° | 114.1° |
| C3' | C4' | O4' | 102.5° | 107.4° |
| C3' | C4' | C5' | 116.2° | 109.9° |
| C3' | C4' | H4' | 109.0° | 109.9° |
| C4' | C3' | H3' | 108.4° | 110.5° |
| O4' | C4' | C5' | 110.0° | 109.8° |
| O4' | C4' | H4' | 109.8° | 109.8° |
| C4' | C5' | O5' | 110.2° | 109.5° |
| C4' | C5' | H5' | 109.3° | 109.5° |
| C4' | C5' | H5'' | 109.3° | 109.4° |
| C5' | C4' | H4' | 109.1° | 109.9° |
| C5' | O5' | P | 120.5° | 123.0° |
| O5' | C5' | H5' | 109.3° | 109.5° |
| O5' | C5' | H5'' | 109.3° | 109.4° |
| O5' | P | OP1 | 108.9° | 109.5° |
| O5' | P | OP2 | 106.6° | 109.5° |
| O5' | P | OP3 | 105.1° | 109.5° |
| OP1 | P | OP2 | 120.4° | 109.5° |
| OP1 | P | OP3 | 105.6° | 109.4° |
| OP2 | P | OP3 | 109.3° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 114.0° |
| P | OP3 | HOP3 | 109.5° | 114.0° |
| H5' | C5' | H5'' | 109.5° | 109.5° |
| H61 | N6 | H62 | 109.5° | 119.9° |
| HCA2 | CA' | HCA1 | 109.5° | 109.5° |
| HCD1 | CD' | HCD2 | 109.5° | 109.5° |
| HCD1 | CD' | HCD3 | 109.4° | 109.5° |
| HCD2 | CD' | HCD3 | 109.5° | 109.5° |
| HCB1 | CB' | HCB2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.3° |
| C2 | N1 | C6 | N6 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| N3 | C2 | N1 | C6 | 0.4° | 0.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.6° |
| C2 | N3 | C4 | N9 | 179.6° | 179.6° |
| N1 | C6 | N6 | C5 | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.3° |
| N1 | C6 | C5 | N7 | 179.0° | 180.0° |
| N1 | C6 | N6 | H61 | 0.0° | 180.0° |
| N1 | C6 | N6 | H62 | 120.0° | 0.1° |
| C6 | N1 | C2 | H2 | 179.6° | 180.0° |
| CA' | CB' | OC' | HCB1 | 120.4° | 120.0° |
| CA' | CB' | OC' | HCB2 | 120.4° | 120.0° |
| CA' | CB' | OC' | CD' | 159.7° | 180.0° |
| CB' | CA' | O2' | HCA2 | 120.2° | 120.0° |
| CB' | CA' | O2' | HCA1 | 120.2° | 120.0° |
| CB' | CA' | O2' | C2' | 161.2° | 180.0° |
| CB' | CA' | HCA2 | HCA1 | 119.3° | 120.0° |
| CA' | CB' | HCB1 | HCB2 | 118.8° | 120.0° |
| OC' | CB' | CA' | O2' | 68.1° | 65.0° |
| OC' | CB' | CA' | HCA2 | 171.7° | 55.0° |
| OC' | CB' | CA' | HCA1 | 52.2° | 175.0° |
| CB' | OC' | CD' | HCD1 | 180.0° | 60.0° |
| CB' | OC' | CD' | HCD2 | 60.0° | 60.0° |
| CB' | OC' | CD' | HCD3 | 60.0° | 180.0° |
| OC' | CB' | HCB1 | HCB2 | 118.8° | 120.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.6° |
| N3 | C4 | C5 | N9 | 179.8° | 179.2° |
| N3 | C4 | C5 | N7 | 179.0° | 179.6° |
| N3 | C4 | N9 | C1' | 1.7° | 0.8° |
| N3 | C4 | N9 | C8 | 178.7° | 179.4° |
| C4 | N3 | C2 | H2 | 179.7° | 179.7° |
| N6 | C6 | C5 | C4 | 179.5° | 179.7° |
| N6 | C6 | C5 | N7 | 1.1° | 0.0° |
| C6 | N6 | H61 | H62 | 120.0° | 180.0° |
| C6 | C5 | C4 | N7 | 179.5° | 179.8° |
| C6 | C5 | C4 | N9 | 179.3° | 179.8° |
| C6 | C5 | N7 | C8 | 179.8° | 180.0° |
| C5 | C6 | N6 | H61 | 179.8° | 0.0° |
| C5 | C6 | N6 | H62 | 59.8° | 180.0° |
| OC' | CD' | HCD1 | HCD2 | 120.0° | 120.0° |
| OC' | CD' | HCD1 | HCD3 | 120.0° | 120.0° |
| OC' | CD' | HCD2 | HCD3 | 120.0° | 120.0° |
| CD' | OC' | CB' | HCB1 | 79.9° | 60.0° |
| CD' | OC' | CB' | HCB2 | 39.4° | 60.0° |
| CA' | O2' | C2' | C1' | 71.7° | 150.0° |
| CA' | O2' | C2' | C3' | 176.6° | 97.4° |
| CA' | O2' | C2' | H2' | 51.0° | 26.3° |
| O2' | CA' | HCA2 | HCA1 | 119.3° | 120.0° |
| O2' | CA' | CB' | HCB1 | 171.5° | 174.9° |
| O2' | CA' | CB' | HCB2 | 52.3° | 55.0° |
| C5 | C4 | N9 | C1' | 178.1° | 179.8° |
| C5 | C4 | N9 | C8 | 1.4° | 0.4° |
| C4 | C5 | N7 | C8 | 0.4° | 0.3° |
| N9 | C4 | C5 | N7 | 1.2° | 0.4° |
| C4 | N9 | C1' | C2' | 71.6° | 84.8° |
| C4 | N9 | C1' | C8 | 179.5° | 179.7° |
| C4 | N9 | C8 | N7 | 1.3° | 0.3° |
| C4 | N9 | C1' | O4' | 171.1° | 161.2° |
| C4 | N9 | C1' | H1' | 49.5° | 38.2° |
| C4 | N9 | C8 | H8 | 178.7° | 179.7° |
| C5 | N7 | C8 | N9 | 0.6° | 0.0° |
| C5 | N7 | C8 | H8 | 179.4° | 180.0° |
| O2' | C2' | C1' | C3' | 119.6° | 118.2° |
| O2' | C2' | C1' | H2' | 123.6° | 123.6° |
| O2' | C2' | C3' | H2' | 126.4° | 123.6° |
| O2' | C2' | C1' | N9 | 147.2° | 86.3° |
| O2' | C2' | C1' | O4' | 94.6° | 155.2° |
| O2' | C2' | C3' | O3' | 46.0° | 20.3° |
| O2' | C2' | C3' | C4' | 77.6° | 139.1° |
| O2' | C2' | C3' | H3' | 168.1° | 102.3° |
| O2' | C2' | C1' | H1' | 25.7° | 36.8° |
| C2' | O2' | CA' | HCA2 | 41.0° | 60.0° |
| C2' | O2' | CA' | HCA1 | 78.6° | 60.1° |
| C1' | C2' | C3' | H2' | 116.8° | 118.2° |
| C2' | C1' | N9 | O4' | 117.4° | 114.0° |
| C2' | C1' | N9 | H1' | 121.0° | 123.0° |
| C2' | C1' | N9 | C8 | 109.0° | 95.0° |
| C2' | C1' | O4' | H1' | 119.4° | 118.4° |
| C1' | C2' | C3' | O3' | 162.8° | 97.8° |
| C1' | C2' | C3' | C4' | 39.2° | 20.9° |
| C2' | C1' | O4' | C4' | 0.1° | 39.9° |
| C1' | C2' | C3' | H3' | 75.1° | 139.6° |
| C3' | C2' | C1' | N9 | 93.2° | 155.5° |
| C3' | C2' | C1' | O4' | 24.9° | 37.0° |
| C2' | C3' | O3' | C4' | 116.4° | 114.8° |
| C2' | C3' | O3' | H3' | 121.3° | 122.7° |
| C2' | C3' | C4' | H3' | 114.3° | 118.6° |
| C2' | C3' | C4' | O4' | 39.9° | 1.9° |
| C2' | C3' | C4' | C5' | 159.9° | 121.4° |
| C2' | C3' | C4' | H4' | 76.4° | 117.6° |
| C2' | C3' | O3' | HO3' | 180.0° | 176.3° |
| C3' | C2' | C1' | H1' | 145.2° | 81.4° |
| C1' | N9 | C8 | N7 | 178.3° | 180.0° |
| N9 | C1' | O4' | H1' | 121.3° | 123.1° |
| N9 | C1' | O4' | C4' | 119.3° | 158.4° |
| N9 | C1' | C2' | H2' | 23.6° | 37.3° |
| C1' | N9 | C8 | H8 | 1.7° | 0.1° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C8 | N9 | C1' | O4' | 8.4° | 19.1° |
| C8 | N9 | C1' | H1' | 130.0° | 142.0° |
| C1' | O4' | C4' | C3' | 25.1° | 26.4° |
| C1' | O4' | C4' | C5' | 149.2° | 145.9° |
| C1' | O4' | C4' | H4' | 90.6° | 93.1° |
| O4' | C1' | C2' | H2' | 141.7° | 81.2° |
| O3' | C3' | C4' | H3' | 123.0° | 122.5° |
| O3' | C3' | C4' | O4' | 162.7° | 120.8° |
| O3' | C3' | C4' | C5' | 77.3° | 119.8° |
| O3' | C3' | C4' | H4' | 46.3° | 1.3° |
| O3' | C3' | C2' | H2' | 80.4° | 144.0° |
| C3' | C4' | O4' | C5' | 124.1° | 119.5° |
| C3' | C4' | O4' | H4' | 115.7° | 119.5° |
| C3' | C4' | C5' | H4' | 123.6° | 121.1° |
| C3' | C4' | C5' | O5' | 53.7° | 175.3° |
| C3' | C4' | C5' | H5' | 173.8° | 64.6° |
| C3' | C4' | C5' | H5'' | 66.4° | 55.4° |
| C4' | C3' | O3' | HO3' | 63.6° | 61.5° |
| C4' | C3' | C2' | H2' | 156.0° | 97.3° |
| O4' | C4' | C5' | H4' | 120.6° | 120.9° |
| O4' | C4' | C5' | O5' | 62.1° | 66.7° |
| O4' | C4' | C5' | H5' | 58.0° | 53.3° |
| O4' | C4' | C5' | H5'' | 177.8° | 173.3° |
| O4' | C4' | C3' | H3' | 74.4° | 116.7° |
| C4' | O4' | C1' | H1' | 119.5° | 78.5° |
| C4' | C5' | O5' | H5' | 120.1° | 120.1° |
| C4' | C5' | O5' | H5'' | 120.1° | 119.9° |
| C4' | C5' | O5' | P | 178.0° | 180.0° |
| C4' | C5' | H5' | H5'' | 119.7° | 119.9° |
| C5' | C4' | C3' | H3' | 45.6° | 2.7° |
| C5' | O5' | P | OP1 | 178.0° | 55.0° |
| C5' | O5' | P | OP2 | 50.6° | 65.0° |
| C5' | O5' | P | OP3 | 65.3° | 175.0° |
| O5' | C5' | H5' | H5'' | 119.7° | 120.0° |
| O5' | C5' | C4' | H4' | 177.3° | 54.2° |
| O5' | P | OP1 | OP2 | 123.4° | 120.0° |
| O5' | P | OP1 | OP3 | 112.4° | 120.0° |
| O5' | P | OP2 | OP3 | 113.1° | 120.0° |
| O5' | P | OP2 | HOP2 | 124.6° | 60.0° |
| P | O5' | C5' | H5' | 57.9° | 59.9° |
| P | O5' | C5' | H5'' | 61.9° | 60.1° |
| O5' | P | OP3 | HOP3 | 115.1° | 180.0° |
| OP1 | P | OP2 | OP3 | 122.4° | 120.0° |
| OP1 | P | OP2 | HOP2 | 0.0° | 180.0° |
| OP1 | P | OP3 | HOP3 | 0.0° | 60.0° |
| OP2 | P | OP3 | HOP3 | 130.9° | 59.9° |
| OP3 | P | OP2 | HOP2 | 122.4° | 60.1° |
| H5' | C5' | C4' | H4' | 62.6° | 174.3° |
| H5'' | C5' | C4' | H4' | 57.2° | 65.7° |
| H4' | C4' | C3' | H3' | 169.3° | 123.8° |
| H3' | C3' | O3' | HO3' | 58.6° | 61.0° |
| H3' | C3' | C2' | H2' | 41.7° | 21.3° |
| H2' | C2' | C1' | H1' | 98.0° | 160.4° |
| HCA2 | CA' | CB' | HCB1 | 51.3° | 65.0° |
| HCA2 | CA' | CB' | HCB2 | 67.9° | 175.0° |
| HCA1 | CA' | CB' | HCB1 | 68.2° | 55.0° |
| HCA1 | CA' | CB' | HCB2 | 172.6° | 65.0° |
| HCD1 | CD' | HCD2 | HCD3 | 120.0° | 120.0° |
