A1BA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.34Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.47Å | |
| O2' | C2' | sing | 1.43Å | 1.45Å | |
| C2' | C1' | sing | 1.55Å | 1.55Å | |
| C2' | C3' | sing | 1.55Å | 1.53Å | |
| C1' | O4' | sing | 1.44Å | 1.40Å | |
| C3' | O3' | sing | 1.43Å | 1.44Å | |
| C3' | C4' | sing | 1.54Å | 1.51Å | |
| O4' | C4' | sing | 1.44Å | 1.42Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C5' | O5' | sing | 1.43Å | 1.42Å | |
| OP2 | P | doub | 1.48Å | 1.48Å | |
| O5' | P | sing | 1.61Å | 1.66Å | |
| OP1 | P | sing | 1.61Å | 1.49Å | |
| P | N | sing | 1.68Å | 1.66Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| OXT | C | doub | 1.21Å | 1.26Å | |
| C | O | sing | 1.34Å | 1.26Å | |
| C | CA | sing | 1.51Å | 1.55Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CB | CG | sing | 1.51Å | 1.54Å | |
| CD2 | CG | doub | 1.35Å | 1.33Å | Aromatic |
| CD2 | NE2 | sing | 1.37Å | 1.34Å | Aromatic |
| CG | ND1 | sing | 1.34Å | 1.33Å | Aromatic |
| NE2 | CE1 | sing | 1.35Å | 1.33Å | Aromatic |
| ND1 | CE1 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| CD2 | H3 | sing | 1.08Å | 1.08Å | |
| NE2 | H4 | sing | 0.97Å | 1.00Å | |
| CE1 | H5 | sing | 1.08Å | 1.08Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| CA | H9 | sing | 1.09Å | 1.10Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| OP1 | H12 | sing | 0.97Å | 0.95Å | |
| C5' | H13 | sing | 1.09Å | 1.10Å | |
| C5' | H14 | sing | 1.09Å | 1.10Å | |
| C4' | H15 | sing | 1.09Å | 1.10Å | |
| C3' | H16 | sing | 1.09Å | 1.10Å | |
| O3' | H17 | sing | 0.97Å | 0.95Å | |
| C2' | H18 | sing | 1.09Å | 1.10Å | |
| O2' | H19 | sing | 0.97Å | 0.95Å | |
| C1' | H20 | sing | 1.09Å | 1.10Å | |
| N6 | H21 | sing | 0.97Å | 1.00Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 122.8° | 120.8° |
| N6 | C6 | C5 | 115.2° | 120.8° |
| C6 | N6 | H21 | 109.5° | 120.0° |
| C6 | N6 | H22 | 109.5° | 120.0° |
| N1 | C6 | C5 | 122.0° | 118.4° |
| C6 | N1 | C2 | 118.8° | 121.2° |
| C6 | C5 | N7 | 131.2° | 134.7° |
| C6 | C5 | C4 | 120.1° | 118.2° |
| N1 | C2 | N3 | 118.5° | 122.4° |
| N1 | C2 | H2 | 120.8° | 118.8° |
| N7 | C5 | C4 | 108.6° | 107.2° |
| C5 | N7 | C8 | 107.6° | 109.4° |
| C5 | C4 | N3 | 121.6° | 119.1° |
| C5 | C4 | N9 | 106.7° | 106.0° |
| N7 | C8 | N9 | 107.7° | 110.0° |
| N7 | C8 | H1 | 126.2° | 125.0° |
| C2 | N3 | C4 | 119.0° | 120.6° |
| N3 | C2 | H2 | 120.8° | 118.7° |
| N3 | C4 | N9 | 131.7° | 134.9° |
| C4 | N9 | C8 | 109.4° | 107.4° |
| C4 | N9 | C1' | 123.6° | 126.3° |
| C8 | N9 | C1' | 127.0° | 126.3° |
| N9 | C8 | H1 | 126.1° | 125.0° |
| N9 | C1' | C2' | 110.9° | 110.6° |
| N9 | C1' | O4' | 110.5° | 110.7° |
| N9 | C1' | H20 | 110.7° | 110.7° |
| O2' | C2' | C1' | 110.4° | 110.9° |
| O2' | C2' | C3' | 110.7° | 111.0° |
| O2' | C2' | H18 | 111.4° | 110.8° |
| C2' | O2' | H19 | 109.5° | 114.0° |
| C1' | C2' | C3' | 103.8° | 102.0° |
| C2' | C1' | O4' | 103.2° | 103.5° |
| C1' | C2' | H18 | 109.9° | 110.9° |
| C2' | C1' | H20 | 109.5° | 110.6° |
| C2' | C3' | O3' | 109.8° | 110.5° |
| C2' | C3' | C4' | 99.9° | 104.2° |
| C2' | C3' | H16 | 111.4° | 110.5° |
| C3' | C2' | H18 | 110.3° | 110.9° |
| C1' | O4' | C4' | 101.3° | 107.0° |
| O4' | C1' | H20 | 111.7° | 110.6° |
| O3' | C3' | C4' | 110.7° | 110.5° |
| O3' | C3' | H16 | 112.7° | 110.4° |
| C3' | O3' | H17 | 109.5° | 114.0° |
| C3' | C4' | O4' | 103.2° | 107.4° |
| C3' | C4' | C5' | 115.5° | 109.9° |
| C3' | C4' | H15 | 109.8° | 109.9° |
| C4' | C3' | H16 | 111.6° | 110.5° |
| O4' | C4' | C5' | 107.5° | 109.9° |
| O4' | C4' | H15 | 111.2° | 109.8° |
| C4' | C5' | O5' | 106.9° | 109.5° |
| C4' | C5' | H13 | 110.1° | 109.4° |
| C4' | C5' | H14 | 110.1° | 109.5° |
| C5' | C4' | H15 | 109.6° | 109.9° |
| C5' | O5' | P | 121.6° | 123.0° |
| O5' | C5' | H13 | 110.1° | 109.5° |
| O5' | C5' | H14 | 110.1° | 109.5° |
| OP2 | P | O5' | 109.4° | 109.5° |
| OP2 | P | OP1 | 118.0° | 109.5° |
| OP2 | P | N | 106.6° | 109.5° |
| O5' | P | OP1 | 110.9° | 109.5° |
| O5' | P | N | 98.5° | 109.5° |
| OP1 | P | N | 111.7° | 109.5° |
| P | OP1 | H12 | 109.5° | 114.0° |
| P | N | CA | 126.5° | 111.0° |
| P | N | H11 | 105.0° | 111.0° |
| N | CA | C | 109.3° | 109.5° |
| N | CA | CB | 112.7° | 109.5° |
| N | CA | H9 | 108.6° | 109.5° |
| CA | N | H11 | 105.0° | 111.0° |
| OXT | C | O | 125.6° | 120.0° |
| OXT | C | CA | 117.5° | 120.0° |
| O | C | CA | 116.9° | 120.0° |
| C | O | H10 | 109.5° | 117.0° |
| C | CA | CB | 110.7° | 109.4° |
| C | CA | H9 | 107.7° | 109.5° |
| CA | CB | CG | 111.2° | 109.4° |
| CA | CB | H7 | 109.1° | 109.5° |
| CA | CB | H8 | 109.0° | 109.5° |
| CB | CA | H9 | 107.7° | 109.5° |
| CB | CG | CD2 | 126.6° | 126.0° |
| CB | CG | ND1 | 124.3° | 126.0° |
| CG | CB | H7 | 109.0° | 109.5° |
| CG | CB | H8 | 109.0° | 109.4° |
| CG | CD2 | NE2 | 107.0° | 106.8° |
| CD2 | CG | ND1 | 109.0° | 108.0° |
| CG | CD2 | H3 | 126.5° | 126.6° |
| CD2 | NE2 | CE1 | 108.6° | 107.2° |
| NE2 | CD2 | H3 | 126.5° | 126.5° |
| CD2 | NE2 | H4 | 125.7° | 126.4° |
| CG | ND1 | CE1 | 107.5° | 109.2° |
| NE2 | CE1 | ND1 | 107.9° | 108.7° |
| CE1 | NE2 | H4 | 125.7° | 126.4° |
| NE2 | CE1 | H5 | 126.0° | 125.7° |
| ND1 | CE1 | H5 | 126.1° | 125.6° |
| H7 | CB | H8 | 109.5° | 109.5° |
| H13 | C5' | H14 | 109.5° | 109.5° |
| H21 | N6 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 179.6° | 180.0° |
| N6 | C6 | N1 | C2 | 179.8° | 180.0° |
| N6 | C6 | C5 | N7 | 0.2° | 0.0° |
| N6 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | N6 | H21 | H22 | 120.0° | 179.9° |
| N1 | C6 | C5 | N7 | 179.4° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | N1 | C2 | N3 | 0.8° | 0.1° |
| C6 | N1 | C2 | H2 | 179.2° | 180.0° |
| N1 | C6 | N6 | H21 | 0.0° | 0.1° |
| N1 | C6 | N6 | H22 | 120.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.7° | 0.0° |
| C6 | C5 | N7 | C4 | 179.8° | 180.0° |
| C6 | C5 | N7 | C8 | 179.5° | 180.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| C6 | C5 | C4 | N9 | 179.6° | 180.0° |
| C5 | C6 | N6 | H21 | 179.6° | 179.9° |
| C5 | C6 | N6 | H22 | 59.6° | 0.0° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.7° | 0.1° |
| N7 | C5 | C4 | N3 | 179.6° | 180.0° |
| N7 | C5 | C4 | N9 | 0.6° | 0.0° |
| C5 | N7 | C8 | N9 | 0.6° | 0.0° |
| C5 | N7 | C8 | H1 | 179.4° | 180.0° |
| C4 | C5 | N7 | C8 | 0.7° | 0.0° |
| C5 | C4 | N3 | C2 | 0.4° | 0.0° |
| C5 | C4 | N3 | N9 | 179.8° | 180.0° |
| C5 | C4 | N9 | C8 | 0.2° | 0.0° |
| C5 | C4 | N9 | C1' | 178.6° | 180.0° |
| N7 | C8 | N9 | C4 | 0.2° | 0.0° |
| N7 | C8 | N9 | H1 | 180.0° | 179.9° |
| N7 | C8 | N9 | C1' | 179.0° | 180.0° |
| C2 | N3 | C4 | N9 | 179.4° | 179.9° |
| N3 | C4 | N9 | C8 | 180.0° | 180.0° |
| N3 | C4 | N9 | C1' | 1.2° | 0.0° |
| C4 | N3 | C2 | H2 | 179.3° | 180.0° |
| C4 | N9 | C8 | C1' | 178.8° | 180.0° |
| C4 | N9 | C1' | C2' | 111.1° | 84.1° |
| C4 | N9 | C1' | O4' | 135.1° | 161.8° |
| C4 | N9 | C8 | H1 | 179.8° | 180.0° |
| C4 | N9 | C1' | H20 | 10.7° | 38.8° |
| C8 | N9 | C1' | C2' | 67.5° | 95.9° |
| C8 | N9 | C1' | O4' | 46.3° | 18.2° |
| C8 | N9 | C1' | H20 | 170.7° | 141.2° |
| N9 | C1' | C2' | O2' | 103.5° | 86.2° |
| N9 | C1' | C2' | O4' | 118.4° | 118.6° |
| N9 | C1' | C2' | H20 | 122.5° | 123.0° |
| N9 | C1' | C2' | C3' | 137.8° | 155.5° |
| N9 | C1' | O4' | H20 | 123.8° | 123.0° |
| N9 | C1' | O4' | C4' | 163.8° | 158.4° |
| C1' | N9 | C8 | H1 | 1.0° | 0.0° |
| N9 | C1' | C2' | H18 | 19.8° | 37.4° |
| O2' | C2' | C1' | C3' | 118.7° | 118.3° |
| O2' | C2' | C1' | H18 | 123.4° | 123.6° |
| O2' | C2' | C3' | H18 | 123.8° | 123.7° |
| O2' | C2' | C1' | O4' | 138.1° | 155.2° |
| O2' | C2' | C3' | O3' | 10.0° | 20.4° |
| O2' | C2' | C3' | C4' | 106.4° | 139.1° |
| O2' | C2' | C3' | H16 | 135.5° | 102.2° |
| O2' | C2' | C1' | H20 | 18.9° | 36.8° |
| C1' | C2' | C3' | H18 | 117.7° | 118.1° |
| C2' | C1' | O4' | H20 | 117.6° | 118.4° |
| C1' | C2' | C3' | O3' | 128.5° | 97.8° |
| C1' | C2' | C3' | C4' | 12.1° | 20.9° |
| C2' | C1' | O4' | C4' | 45.2° | 39.9° |
| C1' | C2' | C3' | H16 | 105.9° | 139.6° |
| C1' | C2' | O2' | H19 | 180.0° | 180.0° |
| C3' | C2' | C1' | O4' | 19.4° | 36.9° |
| C2' | C3' | O3' | C4' | 109.4° | 114.8° |
| C2' | C3' | O3' | H16 | 124.8° | 122.6° |
| C2' | C3' | C4' | H16 | 117.9° | 118.8° |
| C2' | C3' | C4' | O4' | 40.2° | 1.9° |
| C2' | C3' | C4' | C5' | 157.2° | 121.5° |
| C2' | C3' | C4' | H15 | 78.4° | 117.5° |
| C2' | C3' | O3' | H17 | 180.0° | 65.2° |
| C3' | C2' | O2' | H19 | 65.6° | 67.3° |
| C3' | C2' | C1' | H20 | 99.8° | 81.5° |
| C1' | O4' | C4' | C3' | 55.1° | 26.4° |
| C1' | O4' | C4' | C5' | 177.6° | 146.0° |
| C1' | O4' | C4' | H15 | 62.6° | 93.1° |
| O4' | C1' | C2' | H18 | 98.6° | 81.2° |
| O3' | C3' | C4' | H16 | 126.4° | 122.6° |
| O3' | C3' | C4' | O4' | 155.9° | 120.6° |
| O3' | C3' | C4' | C5' | 87.1° | 119.9° |
| O3' | C3' | C4' | H15 | 37.4° | 1.1° |
| O3' | C3' | C2' | H18 | 113.8° | 144.0° |
| C3' | C4' | O4' | C5' | 122.5° | 119.6° |
| C3' | C4' | O4' | H15 | 117.6° | 119.5° |
| C3' | C4' | C5' | H15 | 124.6° | 121.0° |
| C3' | C4' | C5' | O5' | 119.3° | 175.6° |
| C3' | C4' | C5' | H13 | 0.2° | 64.4° |
| C3' | C4' | C5' | H14 | 121.0° | 55.6° |
| C4' | C3' | O3' | H17 | 70.6° | 180.0° |
| C4' | C3' | C2' | H18 | 129.8° | 97.2° |
| O4' | C4' | C5' | H15 | 120.9° | 120.9° |
| O4' | C4' | C5' | O5' | 126.2° | 66.4° |
| O4' | C4' | C5' | H13 | 114.3° | 53.6° |
| O4' | C4' | C5' | H14 | 6.5° | 173.6° |
| O4' | C4' | C3' | H16 | 77.7° | 116.8° |
| C4' | O4' | C1' | H20 | 72.4° | 78.5° |
| C4' | C5' | O5' | H13 | 119.6° | 120.0° |
| C4' | C5' | O5' | H14 | 119.6° | 120.0° |
| C4' | C5' | O5' | P | 58.4° | 172.1° |
| C4' | C5' | H13 | H14 | 121.2° | 120.0° |
| C5' | C4' | C3' | H16 | 39.3° | 2.7° |
| C5' | O5' | P | OP2 | 87.2° | 45.0° |
| C5' | O5' | P | OP1 | 44.6° | 165.0° |
| C5' | O5' | P | N | 161.8° | 75.0° |
| O5' | C5' | H13 | H14 | 121.2° | 120.0° |
| O5' | C5' | C4' | H15 | 5.3° | 54.6° |
| OP2 | P | O5' | OP1 | 131.8° | 120.0° |
| OP2 | P | O5' | N | 111.0° | 120.0° |
| OP2 | P | OP1 | N | 124.0° | 120.0° |
| OP2 | P | N | CA | 170.3° | 174.5° |
| OP2 | P | N | H11 | 67.4° | 50.5° |
| OP2 | P | OP1 | H12 | 0.0° | 180.0° |
| O5' | P | OP1 | N | 108.8° | 120.0° |
| O5' | P | N | CA | 57.1° | 65.5° |
| O5' | P | N | H11 | 179.3° | 170.5° |
| O5' | P | OP1 | H12 | 127.2° | 60.0° |
| P | O5' | C5' | H13 | 178.0° | 67.9° |
| P | O5' | C5' | H14 | 61.2° | 52.1° |
| OP1 | P | N | CA | 59.5° | 54.5° |
| OP1 | P | N | H11 | 62.8° | 69.5° |
| P | N | CA | H11 | 122.3° | 124.0° |
| P | N | CA | C | 24.6° | 97.3° |
| P | N | CA | CB | 99.0° | 142.8° |
| P | N | CA | H9 | 141.9° | 22.8° |
| N | P | OP1 | H12 | 124.0° | 60.0° |
| N | CA | C | OXT | 97.4° | 16.7° |
| N | CA | C | O | 82.5° | 163.3° |
| N | CA | C | CB | 124.7° | 120.0° |
| N | CA | C | H9 | 117.8° | 120.0° |
| N | CA | CB | H9 | 119.7° | 120.0° |
| N | CA | CB | CG | 81.3° | 65.0° |
| N | CA | CB | H7 | 38.9° | 175.0° |
| N | CA | CB | H8 | 158.4° | 54.9° |
| OXT | C | O | CA | 179.8° | 180.0° |
| OXT | C | CA | CB | 27.4° | 103.3° |
| OXT | C | CA | H9 | 144.9° | 136.7° |
| OXT | C | O | H10 | 0.0° | 4.2° |
| O | C | CA | CB | 152.8° | 76.7° |
| O | C | CA | H9 | 35.3° | 43.3° |
| C | CA | CB | H9 | 117.5° | 120.0° |
| C | CA | CB | CG | 155.8° | 175.0° |
| C | CA | CB | H7 | 83.9° | 55.0° |
| C | CA | CB | H8 | 35.6° | 65.1° |
| CA | C | O | H10 | 179.8° | 175.8° |
| C | CA | N | H11 | 97.6° | 138.8° |
| CA | CB | CG | H7 | 120.3° | 120.0° |
| CA | CB | CG | H8 | 120.3° | 119.9° |
| CA | CB | CG | CD2 | 73.6° | 125.0° |
| CA | CB | CG | ND1 | 107.3° | 55.0° |
| CA | CB | H7 | H8 | 119.2° | 120.0° |
| CB | CA | N | H11 | 138.8° | 18.8° |
| CB | CG | CD2 | ND1 | 179.2° | 180.0° |
| CB | CG | CD2 | NE2 | 179.8° | 180.0° |
| CB | CG | ND1 | CE1 | 179.8° | 180.0° |
| CB | CG | CD2 | H3 | 0.2° | 0.3° |
| CG | CB | H7 | H8 | 119.2° | 120.0° |
| CG | CB | CA | H9 | 38.3° | 55.0° |
| CG | CD2 | NE2 | H3 | 180.0° | 179.7° |
| CG | CD2 | NE2 | CE1 | 0.5° | 0.0° |
| CD2 | CG | ND1 | CE1 | 0.6° | 0.0° |
| CG | CD2 | NE2 | H4 | 179.5° | 179.9° |
| CD2 | CG | CB | H7 | 46.7° | 115.0° |
| CD2 | CG | CB | H8 | 166.1° | 5.0° |
| NE2 | CD2 | CG | ND1 | 0.6° | 0.0° |
| CD2 | NE2 | CE1 | H4 | 180.0° | 179.9° |
| CD2 | NE2 | CE1 | ND1 | 0.1° | 0.0° |
| CD2 | NE2 | CE1 | H5 | 179.8° | 180.0° |
| CG | ND1 | CE1 | NE2 | 0.3° | 0.0° |
| ND1 | CG | CD2 | H3 | 179.4° | 179.7° |
| CG | ND1 | CE1 | H5 | 179.8° | 180.0° |
| ND1 | CG | CB | H7 | 132.4° | 65.0° |
| ND1 | CG | CB | H8 | 12.9° | 175.0° |
| NE2 | CE1 | ND1 | H5 | 180.0° | 180.0° |
| CE1 | NE2 | CD2 | H3 | 179.5° | 179.7° |
| ND1 | CE1 | NE2 | H4 | 179.9° | 179.9° |
| H3 | CD2 | NE2 | H4 | 0.5° | 0.3° |
| H4 | NE2 | CE1 | H5 | 0.2° | 0.0° |
| H7 | CB | CA | H9 | 158.6° | 65.0° |
| H8 | CB | CA | H9 | 81.9° | 174.9° |
| H9 | CA | N | H11 | 19.6° | 101.2° |
| H13 | C5' | C4' | H15 | 124.8° | 174.6° |
| H14 | C5' | C4' | H15 | 114.3° | 65.4° |
| H15 | C4' | C3' | H16 | 163.8° | 123.7° |
| H16 | C3' | O3' | H17 | 55.2° | 57.4° |
| H16 | C3' | C2' | H18 | 11.8° | 21.5° |
| H18 | C2' | O2' | H19 | 57.5° | 56.4° |
| H18 | C2' | C1' | H20 | 142.3° | 160.4° |
