AQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAF | sing | 1.47Å | 1.45Å | |
| CAF | CAG | sing | 1.53Å | 1.48Å | |
| CAG | CB | sing | 1.53Å | 1.50Å | |
| CB | CA | sing | 1.53Å | 1.48Å | |
| O | C | doub | 1.21Å | 1.27Å | |
| C | CA | sing | 1.51Å | 1.46Å | |
| C | OXT | sing | 1.34Å | 1.26Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| N | CAI | sing | 1.47Å | 1.46Å | |
| CAI | CAK | sing | 1.51Å | 1.46Å | |
| OAB | CAK | doub | 1.21Å | 1.25Å | |
| CAK | OAD | sing | 1.34Å | 1.26Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| CAI | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| CA | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| NAA | H13 | sing | 1.01Å | 1.00Å | |
| NAA | H14 | sing | 1.01Å | 1.00Å | |
| OXT | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAF | CAG | 114.9° | 109.5° |
| NAA | CAF | H11 | 108.1° | 109.5° |
| NAA | CAF | H12 | 108.1° | 109.4° |
| CAF | NAA | H13 | 109.5° | 111.0° |
| CAF | NAA | H14 | 109.5° | 111.0° |
| CAF | CAG | CB | 114.2° | 109.5° |
| CAF | CAG | H9 | 108.2° | 109.5° |
| CAF | CAG | H10 | 108.3° | 109.4° |
| CAG | CAF | H11 | 108.1° | 109.5° |
| CAG | CAF | H12 | 108.1° | 109.4° |
| CAG | CB | CA | 120.2° | 109.5° |
| CAG | CB | H7 | 106.7° | 109.5° |
| CAG | CB | H8 | 106.7° | 109.4° |
| CB | CAG | H9 | 108.3° | 109.5° |
| CB | CAG | H10 | 108.3° | 109.5° |
| CB | CA | C | 110.0° | 109.5° |
| CB | CA | N | 105.8° | 109.5° |
| CB | CA | H6 | 110.9° | 109.5° |
| CA | CB | H7 | 106.7° | 109.5° |
| CA | CB | H8 | 106.7° | 109.5° |
| O | C | CA | 120.7° | 120.0° |
| O | C | OXT | 118.9° | 120.0° |
| CA | C | OXT | 120.4° | 120.1° |
| C | CA | N | 108.0° | 109.5° |
| C | CA | H6 | 111.1° | 109.4° |
| C | OXT | H16 | 109.5° | 117.1° |
| CA | N | CAI | 108.2° | 111.0° |
| CA | N | H4 | 109.8° | 111.0° |
| N | CA | H6 | 111.0° | 109.4° |
| N | CAI | CAK | 114.9° | 109.4° |
| N | CAI | H2 | 108.1° | 109.5° |
| N | CAI | H3 | 108.1° | 109.5° |
| CAI | N | H4 | 109.8° | 111.0° |
| CAI | CAK | OAB | 120.8° | 120.0° |
| CAI | CAK | OAD | 117.5° | 120.0° |
| CAK | CAI | H2 | 108.1° | 109.4° |
| CAK | CAI | H3 | 108.1° | 109.4° |
| OAB | CAK | OAD | 121.7° | 120.0° |
| CAK | OAD | H1 | 109.5° | 117.0° |
| H2 | CAI | H3 | 109.5° | 109.5° |
| H7 | CB | H8 | 109.5° | 109.4° |
| H9 | CAG | H10 | 109.5° | 109.4° |
| H11 | CAF | H12 | 109.5° | 109.5° |
| H13 | NAA | H14 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAF | CAG | H11 | 120.8° | 120.0° |
| NAA | CAF | CAG | H12 | 120.8° | 119.9° |
| NAA | CAF | CAG | CB | 155.5° | 180.0° |
| NAA | CAF | CAG | H9 | 83.8° | 60.0° |
| NAA | CAF | CAG | H10 | 34.8° | 60.0° |
| NAA | CAF | H11 | H12 | 117.5° | 120.0° |
| CAF | NAA | H13 | H14 | 120.0° | 124.0° |
| CAF | CAG | CB | H9 | 120.7° | 120.1° |
| CAF | CAG | CB | H10 | 120.7° | 120.0° |
| CAF | CAG | CB | CA | 178.2° | 180.0° |
| CAF | CAG | CB | H7 | 56.7° | 59.9° |
| CAF | CAG | CB | H8 | 60.3° | 60.0° |
| CAF | CAG | H9 | H10 | 117.8° | 120.0° |
| CAG | CAF | H11 | H12 | 117.5° | 120.0° |
| CAG | CAF | NAA | H13 | 180.0° | 56.1° |
| CAG | CAF | NAA | H14 | 60.0° | 180.0° |
| CAG | CB | CA | H7 | 121.5° | 120.0° |
| CAG | CB | CA | H8 | 121.5° | 120.0° |
| CAG | CB | CA | C | 105.7° | 175.0° |
| CAG | CB | CA | N | 138.0° | 65.0° |
| CAG | CB | CA | H6 | 17.5° | 55.0° |
| CAG | CB | H7 | H8 | 115.2° | 119.9° |
| CB | CAG | H9 | H10 | 117.8° | 120.0° |
| CB | CAG | CAF | H11 | 34.7° | 60.0° |
| CB | CAG | CAF | H12 | 83.6° | 60.1° |
| CB | CA | C | O | 89.5° | 120.1° |
| CB | CA | C | N | 115.0° | 120.1° |
| CB | CA | C | H6 | 123.1° | 120.0° |
| CB | CA | C | OXT | 88.7° | 60.0° |
| CB | CA | N | H6 | 120.3° | 120.0° |
| CB | CA | N | CAI | 122.7° | 155.0° |
| CB | CA | N | H4 | 117.4° | 81.0° |
| CA | CB | H7 | H8 | 115.1° | 120.0° |
| CA | CB | CAG | H9 | 61.1° | 60.0° |
| CA | CB | CAG | H10 | 57.5° | 60.0° |
| O | C | CA | OXT | 178.2° | 180.0° |
| O | C | CA | N | 155.5° | 0.0° |
| O | C | CA | H6 | 33.6° | 120.0° |
| O | C | OXT | H16 | 0.0° | 0.1° |
| C | CA | N | H6 | 122.0° | 119.9° |
| C | CA | N | CAI | 119.6° | 85.0° |
| C | CA | N | H4 | 0.2° | 39.0° |
| C | CA | CB | H7 | 15.8° | 65.0° |
| C | CA | CB | H8 | 132.8° | 55.0° |
| CA | C | OXT | H16 | 178.3° | 180.0° |
| OXT | C | CA | N | 26.3° | 179.9° |
| OXT | C | CA | H6 | 148.2° | 60.0° |
| CA | N | CAI | H4 | 119.8° | 124.0° |
| CA | N | CAI | CAK | 115.1° | 180.0° |
| CA | N | CAI | H2 | 5.7° | 60.0° |
| CA | N | CAI | H3 | 124.1° | 60.0° |
| N | CA | CB | H7 | 100.5° | 55.0° |
| N | CA | CB | H8 | 16.5° | 175.0° |
| N | CAI | CAK | H2 | 120.8° | 120.0° |
| N | CAI | CAK | H3 | 120.8° | 120.0° |
| N | CAI | CAK | OAB | 133.9° | 0.0° |
| N | CAI | CAK | OAD | 45.5° | 179.7° |
| N | CAI | H2 | H3 | 117.5° | 120.1° |
| CAI | N | CA | H6 | 2.4° | 35.0° |
| CAI | CAK | OAB | OAD | 179.3° | 179.7° |
| CAI | CAK | OAD | H1 | 179.3° | 179.8° |
| CAK | CAI | H2 | H3 | 117.5° | 120.0° |
| CAK | CAI | N | H4 | 125.1° | 56.0° |
| OAB | CAK | OAD | H1 | 0.0° | 0.0° |
| OAB | CAK | CAI | H2 | 13.1° | 120.0° |
| OAB | CAK | CAI | H3 | 105.4° | 120.0° |
| OAD | CAK | CAI | H2 | 166.3° | 60.3° |
| OAD | CAK | CAI | H3 | 75.3° | 59.7° |
| H2 | CAI | N | H4 | 114.1° | 63.9° |
| H3 | CAI | N | H4 | 4.3° | 176.0° |
| H4 | N | CA | H6 | 122.2° | 159.0° |
| H6 | CA | CB | H7 | 139.1° | 175.0° |
| H6 | CA | CB | H8 | 104.0° | 65.0° |
| H7 | CB | CAG | H9 | 177.4° | 180.0° |
| H7 | CB | CAG | H10 | 64.0° | 60.1° |
| H8 | CB | CAG | H9 | 60.4° | 60.1° |
| H8 | CB | CAG | H10 | 179.0° | 180.0° |
| H9 | CAG | CAF | H11 | 155.4° | 180.0° |
| H9 | CAG | CAF | H12 | 37.1° | 60.0° |
| H10 | CAG | CAF | H11 | 86.0° | 60.0° |
| H10 | CAG | CAF | H12 | 155.6° | 179.9° |
| H11 | CAF | NAA | H13 | 59.2° | 63.9° |
| H11 | CAF | NAA | H14 | 60.8° | 60.0° |
| H12 | CAF | NAA | H13 | 59.2° | 176.0° |
| H12 | CAF | NAA | H14 | 179.2° | 60.1° |
