CBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.42Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.11Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.36Å | 1.41Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4A | N | sing | 1.47Å | 1.53Å | |
| C4A | H4A1 | sing | 1.09Å | 1.12Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C5 | C5A | sing | 1.51Å | 1.54Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5A | O4P | sing | 1.43Å | 1.36Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| P | O1P | doub | 1.48Å | 1.60Å | |
| P | O2P | sing | 1.61Å | 1.46Å | |
| P | O3P | sing | 1.61Å | 1.54Å | |
| P | O4P | sing | 1.61Å | 1.56Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| N | CA | sing | 1.47Å | 1.55Å | |
| N | HN | sing | 1.01Å | 1.02Å | |
| CA | OA | sing | 1.43Å | 1.46Å | |
| CA | CB | sing | 1.53Å | 1.56Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| CB | OB | sing | 1.43Å | 1.46Å | |
| CB | CG | sing | 1.51Å | 1.53Å | |
| CB | HB | sing | 1.09Å | 1.11Å | |
| OB | HOB | sing | 0.97Å | 0.95Å | |
| C | O | doub | 1.21Å | 1.26Å | |
| C | OT | sing | 1.34Å | 1.29Å | |
| OT | HOT | sing | 0.97Å | 0.95Å | |
| CG | OD1 | doub | 1.21Å | 1.29Å | |
| CG | OD2 | sing | 1.34Å | 1.31Å | |
| OD2 | HOD2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.4° | 121.8° |
| N1 | C2 | C2A | 127.0° | 119.7° |
| N1 | C2 | C3 | 119.0° | 120.7° |
| N1 | C6 | C5 | 122.9° | 120.9° |
| N1 | C6 | H6 | 118.4° | 119.6° |
| C2A | C2 | C3 | 114.0° | 119.7° |
| C2 | C2A | H2A1 | 127.0° | 109.5° |
| C2 | C2A | H2A2 | 106.0° | 109.4° |
| C2 | C2A | H2A3 | 106.0° | 109.5° |
| C2 | C3 | O3 | 107.8° | 120.4° |
| C2 | C3 | C4 | 124.9° | 119.1° |
| H2A1 | C2A | H2A2 | 106.2° | 109.5° |
| H2A1 | C2A | H2A3 | 106.0° | 109.4° |
| H2A2 | C2A | H2A3 | 103.4° | 109.5° |
| O3 | C3 | C4 | 127.3° | 120.4° |
| C3 | O3 | HO3 | 107.8° | 106.8° |
| C3 | C4 | C4A | 120.8° | 120.9° |
| C3 | C4 | C5 | 116.8° | 118.3° |
| C4A | C4 | C5 | 122.4° | 120.8° |
| C4 | C4A | N | 106.9° | 109.5° |
| C4 | C4A | H4A1 | 113.2° | 109.4° |
| C4 | C4A | H4A2 | 113.2° | 109.5° |
| C4 | C5 | C5A | 123.2° | 120.4° |
| C4 | C5 | C6 | 118.9° | 119.2° |
| N | C4A | H4A1 | 113.2° | 109.4° |
| N | C4A | H4A2 | 113.2° | 109.5° |
| C4A | N | CA | 115.1° | 106.7° |
| C4A | N | HN | 110.2° | 106.7° |
| H4A1 | C4A | H4A2 | 97.2° | 109.5° |
| C5A | C5 | C6 | 117.7° | 120.4° |
| C5 | C5A | O4P | 119.8° | 109.4° |
| C5 | C5A | H5A1 | 108.6° | 109.5° |
| C5 | C5A | H5A2 | 108.6° | 109.5° |
| C5 | C6 | H6 | 118.7° | 119.6° |
| O4P | C5A | H5A1 | 108.5° | 109.5° |
| O4P | C5A | H5A2 | 108.5° | 109.4° |
| C5A | O4P | P | 121.8° | 106.8° |
| H5A1 | C5A | H5A2 | 101.4° | 109.4° |
| O1P | P | O2P | 103.8° | 109.4° |
| O1P | P | O3P | 102.0° | 109.5° |
| O1P | P | O4P | 119.2° | 109.4° |
| O2P | P | O3P | 113.1° | 109.5° |
| O2P | P | O4P | 110.0° | 109.5° |
| P | O2P | HOP2 | 103.9° | 106.8° |
| O3P | P | O4P | 108.7° | 109.5° |
| P | O3P | HOP3 | 102.0° | 106.8° |
| CA | N | HN | 110.1° | 106.7° |
| N | CA | OA | 114.4° | 109.5° |
| N | CA | CB | 110.7° | 109.6° |
| N | CA | C | 111.2° | 109.5° |
| OA | CA | CB | 96.3° | 109.5° |
| OA | CA | C | 111.5° | 109.4° |
| CA | OA | HOA | 114.4° | 106.8° |
| CB | CA | C | 112.0° | 109.4° |
| CA | CB | OB | 99.5° | 109.5° |
| CA | CB | CG | 116.7° | 109.5° |
| CA | CB | HB | 114.9° | 109.4° |
| CA | C | O | 116.6° | 120.1° |
| CA | C | OT | 122.8° | 119.9° |
| OB | CB | CG | 117.6° | 109.5° |
| OB | CB | HB | 113.8° | 109.4° |
| CB | OB | HOB | 99.5° | 106.8° |
| CG | CB | HB | 95.5° | 109.4° |
| CB | CG | OD1 | 103.1° | 120.0° |
| CB | CG | OD2 | 125.8° | 120.0° |
| O | C | OT | 120.6° | 120.0° |
| C | OT | HOT | 122.8° | 119.9° |
| OD1 | CG | OD2 | 131.0° | 120.0° |
| CG | OD2 | HOD2 | 125.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 177.7° | 179.6° |
| N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
| N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
| N1 | C2 | C2A | H2A3 | 54.8° | 30.0° |
| N1 | C2 | C3 | O3 | 177.4° | 179.9° |
| N1 | C2 | C3 | C4 | 3.1° | 0.6° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| C2 | N1 | C6 | H6 | 179.6° | 179.9° |
| C6 | N1 | C2 | C2A | 178.6° | 180.0° |
| C6 | N1 | C2 | C3 | 1.0° | 0.3° |
| N1 | C6 | C5 | C4 | 1.6° | 0.0° |
| N1 | C6 | C5 | C5A | 176.5° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C2 | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.2° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 111.4° | 120.0° |
| C2A | C2 | C3 | O3 | 0.5° | 0.3° |
| C2A | C2 | C3 | C4 | 179.0° | 179.7° |
| C3 | C2 | C2A | H2A1 | 2.2° | 90.4° |
| C3 | C2 | C2A | H2A2 | 127.6° | 29.6° |
| C3 | C2 | C2A | H2A3 | 122.9° | 149.7° |
| C2 | C3 | O3 | C4 | 179.5° | 179.4° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.5° |
| C2 | C3 | C4 | C4A | 176.8° | 179.7° |
| C2 | C3 | C4 | C5 | 4.2° | 0.6° |
| H2A1 | C2A | H2A2 | H2A3 | 111.4° | 119.9° |
| O3 | C3 | C4 | C4A | 2.6° | 0.3° |
| O3 | C3 | C4 | C5 | 176.4° | 180.0° |
| C4 | C3 | O3 | HO3 | 0.5° | 90.1° |
| C3 | C4 | C4A | C5 | 178.9° | 179.7° |
| C3 | C4 | C4A | N | 37.6° | 89.7° |
| C3 | C4 | C4A | H4A1 | 87.7° | 30.2° |
| C3 | C4 | C4A | H4A2 | 163.0° | 150.3° |
| C3 | C4 | C5 | C5A | 177.9° | 179.7° |
| C3 | C4 | C5 | C6 | 3.3° | 0.3° |
| C4 | C4A | N | H4A1 | 125.3° | 119.9° |
| C4 | C4A | N | H4A2 | 125.3° | 120.0° |
| C4 | C4A | H4A1 | H4A2 | 119.1° | 120.0° |
| C4A | C4 | C5 | C5A | 3.1° | 0.0° |
| C4A | C4 | C5 | C6 | 177.7° | 180.0° |
| C4 | C4A | N | CA | 176.4° | 174.7° |
| C4 | C4A | N | HN | 51.2° | 60.9° |
| C5 | C4 | C4A | N | 143.4° | 90.0° |
| C5 | C4 | C4A | H4A1 | 91.3° | 150.0° |
| C5 | C4 | C4A | H4A2 | 18.1° | 30.0° |
| C4 | C5 | C5A | C6 | 174.7° | 180.0° |
| C4 | C5 | C5A | O4P | 41.8° | 180.0° |
| C4 | C5 | C5A | H5A1 | 167.0° | 59.9° |
| C4 | C5 | C5A | H5A2 | 83.5° | 60.1° |
| C4 | C5 | C6 | H6 | 178.4° | 179.9° |
| N | C4A | H4A1 | H4A2 | 119.1° | 120.0° |
| C4A | N | CA | HN | 125.3° | 113.8° |
| C4A | N | CA | OA | 48.2° | 64.0° |
| C4A | N | CA | CB | 59.2° | 175.9° |
| C4A | N | CA | C | 175.5° | 55.9° |
| H4A1 | C4A | N | CA | 51.1° | 65.3° |
| H4A1 | C4A | N | HN | 74.1° | 179.2° |
| H4A2 | C4A | N | CA | 58.3° | 54.7° |
| H4A2 | C4A | N | HN | 176.5° | 59.1° |
| C5 | C5A | O4P | H5A1 | 125.3° | 120.1° |
| C5 | C5A | O4P | H5A2 | 125.3° | 120.0° |
| C5 | C5A | H5A1 | H5A2 | 114.2° | 120.0° |
| C5A | C5 | C6 | H6 | 3.5° | 0.1° |
| C5 | C5A | O4P | P | 156.8° | 180.0° |
| C6 | C5 | C5A | O4P | 143.6° | 0.0° |
| C6 | C5 | C5A | H5A1 | 18.3° | 120.1° |
| C6 | C5 | C5A | H5A2 | 91.2° | 120.0° |
| O4P | C5A | H5A1 | H5A2 | 114.1° | 120.0° |
| C5A | O4P | P | O1P | 90.4° | 60.0° |
| C5A | O4P | P | O2P | 150.0° | 180.0° |
| C5A | O4P | P | O3P | 25.7° | 60.0° |
| H5A1 | C5A | O4P | P | 31.5° | 59.9° |
| H5A2 | C5A | O4P | P | 77.9° | 60.1° |
| O1P | P | O2P | O3P | 109.7° | 120.0° |
| O1P | P | O2P | O4P | 128.6° | 119.9° |
| O1P | P | O3P | O4P | 126.7° | 120.0° |
| O1P | P | O2P | HOP2 | 180.0° | 60.0° |
| O1P | P | O3P | HOP3 | 180.0° | 180.0° |
| O2P | P | O3P | O4P | 122.4° | 120.0° |
| O2P | P | O3P | HOP3 | 69.1° | 60.0° |
| O3P | P | O2P | HOP2 | 70.3° | 60.0° |
| O4P | P | O2P | HOP2 | 51.4° | 180.0° |
| O4P | P | O3P | HOP3 | 53.3° | 60.1° |
| N | CA | OA | CB | 116.1° | 120.1° |
| N | CA | OA | C | 127.2° | 120.0° |
| N | CA | CB | C | 124.8° | 120.1° |
| N | CA | OA | HOA | 180.0° | 60.1° |
| N | CA | CB | OB | 76.6° | 62.5° |
| N | CA | CB | CG | 50.9° | 177.4° |
| N | CA | CB | HB | 161.5° | 57.4° |
| N | CA | C | O | 6.8° | 127.7° |
| N | CA | C | OT | 173.4° | 52.2° |
| HN | N | CA | OA | 77.1° | 49.8° |
| HN | N | CA | CB | 175.5° | 70.3° |
| HN | N | CA | C | 50.2° | 169.7° |
| OA | CA | CB | C | 116.2° | 119.9° |
| OA | CA | CB | OB | 42.4° | 177.4° |
| OA | CA | CB | CG | 169.9° | 57.3° |
| OA | CA | CB | HB | 79.5° | 62.7° |
| OA | CA | C | O | 135.7° | 7.7° |
| OA | CA | C | OT | 44.5° | 172.2° |
| CB | CA | OA | HOA | 63.9° | 60.1° |
| CA | CB | OB | CG | 126.9° | 120.1° |
| CA | CB | OB | HB | 122.7° | 119.9° |
| CA | CB | CG | HB | 121.4° | 120.0° |
| CA | CB | OB | HOB | 180.0° | 60.1° |
| CB | CA | C | O | 117.7° | 112.2° |
| CB | CA | C | OT | 62.1° | 67.9° |
| CA | CB | CG | OD1 | 131.1° | 120.0° |
| CA | CB | CG | OD2 | 48.5° | 59.9° |
| C | CA | OA | HOA | 52.8° | 179.9° |
| C | CA | CB | OB | 158.6° | 57.5° |
| C | CA | CB | CG | 73.9° | 62.6° |
| C | CA | CB | HB | 36.7° | 177.4° |
| CA | C | O | OT | 179.8° | 179.9° |
| CA | C | OT | HOT | 180.0° | 180.0° |
| OB | CB | CG | HB | 120.5° | 119.9° |
| OB | CB | CG | OD1 | 13.1° | 0.1° |
| OB | CB | CG | OD2 | 166.6° | 179.9° |
| CG | CB | OB | HOB | 53.1° | 60.0° |
| CB | CG | OD1 | OD2 | 179.6° | 180.0° |
| CB | CG | OD2 | HOD2 | 180.0° | 180.0° |
| HB | CB | OB | HOB | 57.3° | 179.9° |
| HB | CB | CG | OD1 | 107.5° | 120.0° |
| HB | CB | CG | OD2 | 72.9° | 60.0° |
| O | C | OT | HOT | 0.2° | 0.1° |
| OD1 | CG | OD2 | HOD2 | 0.5° | 0.0° |
