A66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8' | C7' | sing | 1.52Å | 1.53Å | |
| C8' | N9 | sing | 1.46Å | 1.46Å | |
| C8' | H8'1 | sing | 1.10Å | 1.10Å | |
| C8' | H8'2 | sing | 1.09Å | 1.10Å | |
| C7' | O7' | doub | 1.23Å | 1.23Å | |
| C7' | N | sing | 1.41Å | 1.36Å | |
| CA | C | sing | 1.52Å | 1.53Å | |
| CA | N | sing | 1.44Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | OXT | sing | 1.36Å | 29.15Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å | |
| N | C3' | sing | 1.47Å | 1.49Å | |
| C3' | C2' | sing | 1.52Å | 1.54Å | |
| C3' | H3'1 | sing | 1.09Å | 1.10Å | |
| C3' | H3'2 | sing | 1.09Å | 1.10Å | |
| C2' | N1' | sing | 1.44Å | 1.48Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| N1' | H1'1 | sing | 1.01Å | 1.00Å | |
| N1' | H1'2 | sing | 1.01Å | 1.00Å | |
| N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.30Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N6 | sing | 1.41Å | 1.33Å | |
| C6 | N1 | doub | 1.35Å | 1.38Å | Aromatic |
| N6 | HN61 | sing | 1.00Å | 1.00Å | |
| N6 | HN62 | sing | 1.00Å | 1.00Å | |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | N3 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.34Å | 1.39Å | Aromatic |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB3 | sing | 1.10Å | 1.10Å | |
| CB | H1 | sing | 1.10Å | 1.10Å | |
| CG | CD | sing | 1.53Å | 1.52Å | |
| CG | HG3 | sing | 1.10Å | 1.10Å | |
| CG | H3 | sing | 1.10Å | 1.10Å | |
| CD | CE | sing | 1.53Å | 1.52Å | |
| CD | HD3 | sing | 1.10Å | 1.10Å | |
| CD | H4 | sing | 1.10Å | 1.10Å | |
| CE | NZ | sing | 1.46Å | 1.49Å | |
| CE | HE3 | sing | 1.10Å | 1.10Å | |
| CE | H5 | sing | 1.10Å | 1.10Å | |
| NZ | HZ1 | sing | 1.00Å | 1.00Å | |
| NZ | HZ2 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7' | C8' | N9 | 110.8° | 112.7° |
| C7' | C8' | H8'1 | 108.7° | 110.0° |
| C7' | C8' | H8'2 | 109.0° | 110.1° |
| C8' | C7' | O7' | 116.6° | 120.7° |
| C8' | C7' | N | 121.8° | 115.2° |
| N9 | C8' | H8'1 | 108.7° | 107.3° |
| N9 | C8' | H8'2 | 109.0° | 107.4° |
| C8' | N9 | C8 | 126.7° | 125.4° |
| C8' | N9 | C4 | 127.3° | 126.1° |
| H8'1 | C8' | H8'2 | 110.5° | 109.2° |
| O7' | C7' | N | 121.7° | 124.0° |
| C7' | N | CA | 120.9° | 125.9° |
| C7' | N | C3' | 122.3° | 118.1° |
| C | CA | N | 114.2° | 106.5° |
| C | CA | CB | 112.3° | 110.2° |
| C | CA | HA | 106.6° | 109.0° |
| CA | C | O | 119.4° | 125.3° |
| CA | C | OXT | 67.0° | 111.9° |
| N | CA | CB | 116.1° | 112.4° |
| N | CA | HA | 101.7° | 106.2° |
| CA | N | C3' | 116.8° | 115.9° |
| CB | CA | HA | 104.2° | 112.3° |
| CA | CB | CG | 114.7° | 114.6° |
| CA | CB | HB3 | 106.6° | 109.3° |
| CA | CB | H1 | 107.8° | 109.5° |
| O | C | OXT | 171.3° | 122.8° |
| C | OXT | HXT | 67.0° | 115.2° |
| N | C3' | C2' | 115.3° | 112.0° |
| N | C3' | H3'1 | 106.2° | 107.1° |
| N | C3' | H3'2 | 107.6° | 107.5° |
| C2' | C3' | H3'1 | 106.3° | 110.2° |
| C2' | C3' | H3'2 | 107.6° | 111.4° |
| C3' | C2' | N1' | 112.1° | 112.2° |
| C3' | C2' | H2'1 | 108.0° | 111.4° |
| C3' | C2' | H2'2 | 108.6° | 110.1° |
| H3'1 | C3' | H3'2 | 114.1° | 108.5° |
| N1' | C2' | H2'1 | 108.0° | 107.3° |
| N1' | C2' | H2'2 | 108.6° | 107.1° |
| C2' | N1' | H1'1 | 109.4° | 119.2° |
| C2' | N1' | H1'2 | 109.5° | 119.1° |
| H2'1 | C2' | H2'2 | 111.6° | 108.5° |
| H1'1 | N1' | H1'2 | 109.5° | 120.3° |
| C8 | N9 | C4 | 106.0° | 108.5° |
| N9 | C8 | N7 | 113.8° | 111.4° |
| N9 | C8 | H8 | 123.1° | 123.0° |
| N9 | C4 | C5 | 105.8° | 104.5° |
| N9 | C4 | N3 | 128.1° | 128.3° |
| N7 | C8 | H8 | 123.1° | 125.6° |
| C8 | N7 | C5 | 104.1° | 104.8° |
| N7 | C5 | C6 | 134.2° | 132.4° |
| N7 | C5 | C4 | 110.4° | 110.7° |
| C6 | C5 | C4 | 115.4° | 116.9° |
| C5 | C6 | N6 | 123.4° | 120.7° |
| C5 | C6 | N1 | 119.6° | 119.1° |
| C5 | C4 | N3 | 126.2° | 127.3° |
| N6 | C6 | N1 | 117.0° | 120.2° |
| C6 | N6 | HN61 | 125.0° | 119.4° |
| C6 | N6 | HN62 | 109.9° | 119.4° |
| C6 | N1 | C2 | 118.9° | 117.5° |
| HN61 | N6 | HN62 | 125.1° | 120.9° |
| N1 | C2 | N3 | 126.8° | 128.8° |
| N1 | C2 | H2 | 116.6° | 115.5° |
| N3 | C2 | H2 | 116.6° | 115.7° |
| C2 | N3 | C4 | 113.1° | 110.4° |
| CG | CB | HB3 | 106.5° | 108.1° |
| CG | CB | H1 | 107.7° | 109.0° |
| CB | CG | CD | 111.0° | 113.2° |
| CB | CG | HG3 | 108.6° | 107.9° |
| CB | CG | H3 | 109.0° | 109.7° |
| HB3 | CB | H1 | 113.7° | 106.0° |
| CD | CG | HG3 | 108.6° | 108.9° |
| CD | CG | H3 | 108.9° | 110.3° |
| CG | CD | CE | 110.1° | 113.0° |
| CG | CD | HD3 | 109.1° | 110.2° |
| CG | CD | H4 | 109.3° | 109.2° |
| HG3 | CG | H3 | 110.6° | 106.5° |
| CE | CD | HD3 | 109.1° | 109.2° |
| CE | CD | H4 | 109.2° | 108.3° |
| CD | CE | NZ | 111.9° | 112.0° |
| CD | CE | HE3 | 108.1° | 110.0° |
| CD | CE | H5 | 108.7° | 109.2° |
| HD3 | CD | H4 | 110.0° | 106.8° |
| NZ | CE | HE3 | 108.1° | 109.2° |
| NZ | CE | H5 | 108.7° | 109.0° |
| CE | NZ | HZ1 | 109.5° | 118.2° |
| CE | NZ | HZ2 | 109.5° | 118.2° |
| HE3 | CE | H5 | 111.4° | 107.4° |
| HZ1 | NZ | HZ2 | 109.4° | 122.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7' | C8' | N9 | H8'1 | 119.5° | 121.3° |
| C7' | C8' | N9 | H8'2 | 120.0° | 121.5° |
| C7' | C8' | H8'1 | H8'2 | 119.6° | 121.0° |
| C8' | C7' | O7' | N | 179.9° | 180.0° |
| C8' | C7' | N | CA | 165.3° | 0.1° |
| C8' | C7' | N | C3' | 16.5° | 179.9° |
| C7' | C8' | N9 | C8 | 98.8° | 90.0° |
| C7' | C8' | N9 | C4 | 80.3° | 90.0° |
| N9 | C8' | H8'1 | H8'2 | 119.6° | 116.0° |
| N9 | C8' | C7' | O7' | 0.1° | 0.2° |
| N9 | C8' | C7' | N | 180.0° | 179.8° |
| C8' | N9 | C8 | C4 | 179.2° | 180.0° |
| C8' | N9 | C8 | N7 | 179.5° | 180.0° |
| C8' | N9 | C8 | H8 | 0.5° | 0.0° |
| C8' | N9 | C4 | C5 | 179.4° | 180.0° |
| C8' | N9 | C4 | N3 | 0.5° | 0.1° |
| H8'1 | C8' | C7' | O7' | 119.5° | 119.9° |
| H8'1 | C8' | C7' | N | 60.6° | 60.1° |
| H8'1 | C8' | N9 | C8 | 20.7° | 31.3° |
| H8'1 | C8' | N9 | C4 | 160.3° | 148.7° |
| H8'2 | C8' | C7' | O7' | 119.9° | 119.7° |
| H8'2 | C8' | C7' | N | 60.0° | 60.3° |
| H8'2 | C8' | N9 | C8 | 141.2° | 148.6° |
| H8'2 | C8' | N9 | C4 | 39.7° | 31.5° |
| O7' | C7' | N | CA | 14.8° | 179.9° |
| O7' | C7' | N | C3' | 163.4° | 0.0° |
| C7' | N | CA | C | 91.5° | 116.0° |
| C7' | N | CA | C3' | 178.2° | 180.0° |
| C7' | N | CA | CB | 41.8° | 123.2° |
| C7' | N | CA | HA | 154.1° | 0.0° |
| C7' | N | C3' | C2' | 111.5° | 60.0° |
| C7' | N | C3' | H3'1 | 131.1° | 60.9° |
| C7' | N | C3' | H3'2 | 8.5° | 177.3° |
| C | CA | N | CB | 133.3° | 120.8° |
| C | CA | N | HA | 114.4° | 116.0° |
| C | CA | CB | HA | 115.0° | 121.7° |
| CA | C | O | OXT | 135.3° | 177.4° |
| CA | C | OXT | HXT | 180.0° | 177.7° |
| C | CA | N | C3' | 86.7° | 64.0° |
| C | CA | CB | CG | 167.9° | 178.4° |
| C | CA | CB | HB3 | 74.4° | 60.1° |
| C | CA | CB | H1 | 47.9° | 55.6° |
| N | CA | CB | HA | 110.9° | 119.7° |
| N | CA | C | O | 170.3° | 24.2° |
| N | CA | C | OXT | 16.3° | 158.1° |
| CA | N | C3' | C2' | 70.3° | 120.0° |
| CA | N | C3' | H3'1 | 47.1° | 119.1° |
| CA | N | C3' | H3'2 | 169.7° | 2.7° |
| N | CA | CB | CG | 58.0° | 59.9° |
| N | CA | CB | HB3 | 59.7° | 178.6° |
| N | CA | CB | H1 | 177.9° | 62.9° |
| CB | CA | C | O | 54.7° | 146.3° |
| CB | CA | C | OXT | 118.7° | 36.0° |
| CB | CA | N | C3' | 140.0° | 56.7° |
| CA | CB | CG | HB3 | 117.7° | 122.2° |
| CA | CB | CG | H1 | 120.0° | 123.1° |
| CA | CB | HB3 | H1 | 118.6° | 117.9° |
| CA | CB | CG | CD | 170.2° | 177.8° |
| CA | CB | CG | HG3 | 50.8° | 61.6° |
| CA | CB | CG | H3 | 69.8° | 54.2° |
| HA | CA | C | O | 58.8° | 90.0° |
| HA | CA | C | OXT | 127.8° | 87.7° |
| HA | CA | N | C3' | 27.7° | 179.9° |
| HA | CA | CB | CG | 53.0° | 59.9° |
| HA | CA | CB | HB3 | 170.6° | 61.6° |
| HA | CA | CB | H1 | 67.0° | 177.3° |
| O | C | OXT | HXT | 41.8° | 0.1° |
| N | C3' | C2' | H3'1 | 117.4° | 119.1° |
| N | C3' | C2' | H3'2 | 120.0° | 120.4° |
| N | C3' | H3'1 | H3'2 | 118.4° | 115.8° |
| N | C3' | C2' | N1' | 74.1° | 179.1° |
| N | C3' | C2' | H2'1 | 44.7° | 60.5° |
| N | C3' | C2' | H2'2 | 165.9° | 60.0° |
| C2' | C3' | H3'1 | H3'2 | 118.4° | 122.2° |
| C3' | C2' | N1' | H2'1 | 118.9° | 122.7° |
| C3' | C2' | N1' | H2'2 | 120.0° | 120.9° |
| C3' | C2' | H2'1 | H2'2 | 119.3° | 121.4° |
| C3' | C2' | N1' | H1'1 | 77.2° | 140.1° |
| C3' | C2' | N1' | H1'2 | 162.9° | 26.4° |
| H3'1 | C3' | C2' | N1' | 168.5° | 60.0° |
| H3'1 | C3' | C2' | H2'1 | 72.6° | 179.6° |
| H3'1 | C3' | C2' | H2'2 | 48.5° | 59.1° |
| H3'2 | C3' | C2' | N1' | 45.9° | 60.4° |
| H3'2 | C3' | C2' | H2'1 | 164.7° | 59.9° |
| H3'2 | C3' | C2' | H2'2 | 74.2° | 179.6° |
| N1' | C2' | H2'1 | H2'2 | 119.3° | 115.4° |
| C2' | N1' | H1'1 | H1'2 | 120.0° | 166.4° |
| H2'1 | C2' | N1' | H1'1 | 41.7° | 97.2° |
| H2'1 | C2' | N1' | H1'2 | 78.3° | 96.2° |
| H2'2 | C2' | N1' | H1'1 | 162.8° | 19.2° |
| H2'2 | C2' | N1' | H1'2 | 42.8° | 147.4° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.3° | 0.0° |
| C8 | N9 | C4 | C5 | 0.1° | 0.0° |
| C8 | N9 | C4 | N3 | 179.8° | 180.0° |
| C4 | N9 | C8 | N7 | 0.3° | 0.0° |
| C4 | N9 | C8 | H8 | 179.7° | 180.0° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| N9 | C4 | C5 | C6 | 179.8° | 180.0° |
| N9 | C4 | C5 | N3 | 179.9° | 180.0° |
| N9 | C4 | N3 | C2 | 179.8° | 180.0° |
| C8 | N7 | C5 | C6 | 179.6° | 180.0° |
| C8 | N7 | C5 | C4 | 0.2° | 0.0° |
| H8 | C8 | N7 | C5 | 179.7° | 180.0° |
| N7 | C5 | C6 | C4 | 179.8° | 180.0° |
| N7 | C5 | C6 | N6 | 0.1° | 0.0° |
| N7 | C5 | C6 | N1 | 179.6° | 180.0° |
| N7 | C5 | C4 | N3 | 179.9° | 180.0° |
| C5 | C6 | N6 | N1 | 179.5° | 180.0° |
| C5 | C6 | N6 | HN61 | 0.0° | 36.0° |
| C5 | C6 | N6 | HN62 | 180.0° | 137.7° |
| C5 | C6 | N1 | C2 | 0.4° | 0.1° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C4 | C5 | C6 | N6 | 179.7° | 180.0° |
| C4 | C5 | C6 | N1 | 0.2° | 0.1° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C6 | N6 | HN61 | HN62 | 180.0° | 173.7° |
| N6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N1 | C6 | N6 | HN61 | 179.5° | 143.9° |
| N1 | C6 | N6 | HN62 | 0.5° | 42.3° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H2 | 179.6° | 179.9° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| H2 | C2 | N3 | C4 | 179.9° | 180.0° |
| CG | CB | HB3 | H1 | 118.5° | 116.7° |
| CB | CG | CD | HG3 | 119.4° | 120.1° |
| CB | CG | CD | H3 | 120.0° | 123.4° |
| CB | CG | HG3 | H3 | 119.6° | 117.8° |
| CB | CG | CD | CE | 141.1° | 177.5° |
| CB | CG | CD | HD3 | 99.1° | 60.0° |
| CB | CG | CD | H4 | 21.2° | 57.0° |
| HB3 | CB | CG | CD | 72.1° | 60.0° |
| HB3 | CB | CG | HG3 | 168.5° | 60.6° |
| HB3 | CB | CG | H3 | 47.9° | 176.3° |
| H1 | CB | CG | CD | 50.2° | 54.7° |
| H1 | CB | CG | HG3 | 69.2° | 175.3° |
| H1 | CB | CG | H3 | 170.2° | 68.9° |
| CD | CG | HG3 | H3 | 119.6° | 118.9° |
| CG | CD | CE | HD3 | 119.7° | 123.0° |
| CG | CD | CE | H4 | 120.0° | 121.1° |
| CG | CD | HD3 | H4 | 119.8° | 118.5° |
| CG | CD | CE | NZ | 160.8° | 178.4° |
| CG | CD | CE | HE3 | 80.2° | 60.0° |
| CG | CD | CE | H5 | 40.8° | 57.6° |
| HG3 | CG | CD | CE | 21.8° | 57.5° |
| HG3 | CG | CD | HD3 | 141.5° | 179.9° |
| HG3 | CG | CD | H4 | 98.2° | 63.1° |
| H3 | CG | CD | CE | 98.8° | 59.1° |
| H3 | CG | CD | HD3 | 20.9° | 63.3° |
| H3 | CG | CD | H4 | 141.2° | 179.7° |
| CE | CD | HD3 | H4 | 119.8° | 116.8° |
| CD | CE | NZ | HE3 | 119.0° | 122.1° |
| CD | CE | NZ | H5 | 120.0° | 120.9° |
| CD | CE | HE3 | H5 | 119.3° | 118.7° |
| CD | CE | NZ | HZ1 | 16.9° | 60.3° |
| CD | CE | NZ | HZ2 | 103.1° | 133.2° |
| HD3 | CD | CE | NZ | 41.1° | 58.6° |
| HD3 | CD | CE | HE3 | 160.1° | 63.0° |
| HD3 | CD | CE | H5 | 78.9° | 179.5° |
| H4 | CD | CE | NZ | 79.2° | 57.2° |
| H4 | CD | CE | HE3 | 39.8° | 178.9° |
| H4 | CD | CE | H5 | 160.8° | 63.6° |
| NZ | CE | HE3 | H5 | 119.3° | 118.1° |
| CE | NZ | HZ1 | HZ2 | 120.1° | 166.0° |
| HE3 | CE | NZ | HZ1 | 135.8° | 177.6° |
| HE3 | CE | NZ | HZ2 | 15.8° | 11.1° |
| H5 | CE | NZ | HZ1 | 103.1° | 60.6° |
| H5 | CE | NZ | HZ2 | 136.9° | 105.9° |
