AQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB | CA | sing | 1.53Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.27Å | |
| C | CA | sing | 1.51Å | 1.55Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| N | CAN | sing | 1.47Å | 1.44Å | |
| OAD | CAL | doub | 1.21Å | 1.26Å | |
| CAN | CAL | sing | 1.51Å | 1.53Å | |
| CAN | CAI | sing | 1.53Å | 1.54Å | |
| CAL | OAF | sing | 1.34Å | 1.27Å | |
| CAI | CAH | sing | 1.53Å | 1.52Å | |
| CAH | CAG | sing | 1.53Å | 1.52Å | |
| CAG | NAB | sing | 1.47Å | 1.47Å | |
| CA | H1 | sing | 1.09Å | 1.10Å | |
| CB | H2 | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| OAF | H8 | sing | 0.97Å | 0.95Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAG | H13 | sing | 1.09Å | 1.10Å | |
| CAG | H14 | sing | 1.09Å | 1.10Å | |
| NAB | H15 | sing | 1.01Å | 1.00Å | |
| NAB | H16 | sing | 1.01Å | 1.00Å | |
| OXT | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB | CA | C | 110.1° | 109.5° |
| CB | CA | N | 109.5° | 109.5° |
| CB | CA | H1 | 107.7° | 109.5° |
| CA | CB | H2 | 109.5° | 109.5° |
| CA | CB | H3 | 109.5° | 109.5° |
| CA | CB | H4 | 109.5° | 109.5° |
| O | C | OXT | 118.8° | 120.0° |
| O | C | CA | 119.7° | 120.0° |
| OXT | C | CA | 121.5° | 120.0° |
| C | OXT | H18 | 109.5° | 117.0° |
| C | CA | N | 113.6° | 109.5° |
| C | CA | H1 | 107.4° | 109.5° |
| CA | N | CAN | 118.4° | 111.0° |
| N | CA | H1 | 108.3° | 109.4° |
| CA | N | H5 | 107.2° | 111.0° |
| N | CAN | CAL | 107.6° | 109.5° |
| N | CAN | CAI | 108.9° | 109.5° |
| CAN | N | H5 | 107.2° | 111.0° |
| N | CAN | H7 | 111.2° | 109.5° |
| OAD | CAL | CAN | 119.7° | 120.0° |
| OAD | CAL | OAF | 118.4° | 120.0° |
| CAL | CAN | CAI | 109.8° | 109.5° |
| CAN | CAL | OAF | 121.9° | 120.0° |
| CAL | CAN | H7 | 109.7° | 109.5° |
| CAN | CAI | CAH | 118.6° | 109.5° |
| CAI | CAN | H7 | 109.6° | 109.5° |
| CAN | CAI | H9 | 107.1° | 109.5° |
| CAN | CAI | H10 | 107.2° | 109.5° |
| CAL | OAF | H8 | 109.5° | 117.0° |
| CAI | CAH | CAG | 107.8° | 109.5° |
| CAH | CAI | H9 | 107.1° | 109.5° |
| CAH | CAI | H10 | 107.1° | 109.4° |
| CAI | CAH | H11 | 109.9° | 109.5° |
| CAI | CAH | H12 | 109.9° | 109.5° |
| CAH | CAG | NAB | 112.4° | 109.5° |
| CAG | CAH | H11 | 109.9° | 109.5° |
| CAG | CAH | H12 | 109.9° | 109.5° |
| CAH | CAG | H13 | 108.7° | 109.5° |
| CAH | CAG | H14 | 108.8° | 109.5° |
| NAB | CAG | H13 | 108.7° | 109.5° |
| NAB | CAG | H14 | 108.7° | 109.5° |
| CAG | NAB | H15 | 109.5° | 111.0° |
| CAG | NAB | H16 | 109.4° | 111.0° |
| H2 | CB | H3 | 109.5° | 109.5° |
| H2 | CB | H4 | 109.5° | 109.4° |
| H3 | CB | H4 | 109.4° | 109.5° |
| H9 | CAI | H10 | 109.5° | 109.5° |
| H11 | CAH | H12 | 109.5° | 109.4° |
| H13 | CAG | H14 | 109.5° | 109.4° |
| H15 | NAB | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB | CA | C | O | 100.5° | 120.0° |
| CB | CA | C | OXT | 79.6° | 60.3° |
| CB | CA | C | N | 123.2° | 120.0° |
| CB | CA | C | H1 | 117.0° | 120.0° |
| CB | CA | N | H1 | 117.2° | 120.0° |
| CB | CA | N | CAN | 176.3° | 85.0° |
| CA | CB | H2 | H3 | 120.0° | 120.0° |
| CA | CB | H2 | H4 | 120.0° | 120.0° |
| CA | CB | H3 | H4 | 120.0° | 120.0° |
| CB | CA | N | H5 | 55.0° | 38.9° |
| O | C | OXT | CA | 179.9° | 179.6° |
| O | C | CA | N | 22.7° | 0.0° |
| O | C | CA | H1 | 142.5° | 119.9° |
| O | C | OXT | H18 | 0.0° | 0.1° |
| OXT | C | CA | N | 157.2° | 179.7° |
| OXT | C | CA | H1 | 37.4° | 59.7° |
| C | CA | N | H1 | 119.3° | 120.0° |
| C | CA | N | CAN | 60.2° | 155.0° |
| C | CA | CB | H2 | 180.0° | 60.1° |
| C | CA | CB | H3 | 60.0° | 60.0° |
| C | CA | CB | H4 | 60.0° | 180.0° |
| C | CA | N | H5 | 178.5° | 81.1° |
| CA | C | OXT | H18 | 179.9° | 179.7° |
| CA | N | CAN | H5 | 121.3° | 123.9° |
| CA | N | CAN | CAL | 178.3° | 85.0° |
| CA | N | CAN | CAI | 62.8° | 155.0° |
| N | CA | CB | H2 | 54.5° | 179.9° |
| N | CA | CB | H3 | 174.5° | 60.0° |
| N | CA | CB | H4 | 65.6° | 60.0° |
| CA | N | CAN | H7 | 58.1° | 35.0° |
| N | CAN | CAL | OAD | 19.9° | 0.0° |
| N | CAN | CAL | CAI | 118.4° | 120.0° |
| N | CAN | CAL | H7 | 121.0° | 120.0° |
| N | CAN | CAI | H7 | 121.8° | 120.0° |
| N | CAN | CAL | OAF | 162.4° | 180.0° |
| N | CAN | CAI | CAH | 163.8° | 65.0° |
| CAN | N | CA | H1 | 59.1° | 35.0° |
| N | CAN | CAI | H9 | 42.5° | 55.0° |
| N | CAN | CAI | H10 | 74.9° | 175.0° |
| OAD | CAL | CAN | OAF | 177.7° | 180.0° |
| OAD | CAL | CAN | CAI | 98.5° | 120.0° |
| OAD | CAL | CAN | H7 | 140.9° | 120.0° |
| OAD | CAL | OAF | H8 | 0.0° | 0.0° |
| CAL | CAN | CAI | H7 | 120.6° | 120.0° |
| CAL | CAN | CAI | CAH | 78.7° | 175.0° |
| CAL | CAN | N | H5 | 60.4° | 151.0° |
| CAN | CAL | OAF | H8 | 177.7° | 180.0° |
| CAL | CAN | CAI | H9 | 160.0° | 65.0° |
| CAL | CAN | CAI | H10 | 42.6° | 55.0° |
| CAI | CAN | CAL | OAF | 79.2° | 60.0° |
| CAN | CAI | CAH | H9 | 121.3° | 120.0° |
| CAN | CAI | CAH | H10 | 121.3° | 120.0° |
| CAN | CAI | CAH | CAG | 176.2° | 180.0° |
| CAI | CAN | N | H5 | 58.5° | 31.1° |
| CAN | CAI | H9 | H10 | 115.9° | 120.0° |
| CAN | CAI | CAH | H11 | 56.5° | 60.0° |
| CAN | CAI | CAH | H12 | 64.0° | 60.0° |
| OAF | CAL | CAN | H7 | 41.4° | 60.0° |
| CAI | CAH | CAG | H11 | 119.7° | 120.0° |
| CAI | CAH | CAG | H12 | 119.8° | 120.1° |
| CAI | CAH | CAG | NAB | 167.0° | 180.0° |
| CAH | CAI | CAN | H7 | 41.9° | 55.0° |
| CAH | CAI | H9 | H10 | 115.9° | 120.0° |
| CAI | CAH | H11 | H12 | 120.8° | 120.0° |
| CAI | CAH | CAG | H13 | 72.5° | 60.0° |
| CAI | CAH | CAG | H14 | 46.6° | 60.0° |
| CAH | CAG | NAB | H13 | 120.4° | 120.0° |
| CAH | CAG | NAB | H14 | 120.5° | 120.0° |
| CAG | CAH | CAI | H9 | 62.5° | 60.0° |
| CAG | CAH | CAI | H10 | 54.9° | 60.0° |
| CAG | CAH | H11 | H12 | 120.7° | 120.0° |
| CAH | CAG | H13 | H14 | 118.7° | 120.0° |
| CAH | CAG | NAB | H15 | 180.0° | 56.0° |
| CAH | CAG | NAB | H16 | 60.0° | 180.0° |
| NAB | CAG | CAH | H11 | 47.3° | 60.0° |
| NAB | CAG | CAH | H12 | 73.2° | 59.9° |
| NAB | CAG | H13 | H14 | 118.6° | 120.0° |
| CAG | NAB | H15 | H16 | 119.9° | 124.0° |
| H1 | CA | CB | H2 | 63.1° | 60.0° |
| H1 | CA | CB | H3 | 56.9° | 180.0° |
| H1 | CA | CB | H4 | 176.9° | 59.9° |
| H1 | CA | N | H5 | 62.2° | 158.9° |
| H2 | CB | H3 | H4 | 120.0° | 120.0° |
| H5 | N | CAN | H7 | 179.4° | 88.9° |
| H7 | CAN | CAI | H9 | 79.4° | 175.0° |
| H7 | CAN | CAI | H10 | 163.2° | 65.0° |
| H9 | CAI | CAH | H11 | 177.8° | 180.0° |
| H9 | CAI | CAH | H12 | 57.3° | 60.1° |
| H10 | CAI | CAH | H11 | 64.8° | 60.0° |
| H10 | CAI | CAH | H12 | 174.7° | 180.0° |
| H11 | CAH | CAG | H13 | 167.7° | 180.0° |
| H11 | CAH | CAG | H14 | 73.1° | 60.0° |
| H12 | CAH | CAG | H13 | 47.2° | 60.1° |
| H12 | CAH | CAG | H14 | 166.4° | 180.0° |
| H13 | CAG | NAB | H15 | 59.6° | 64.0° |
| H13 | CAG | NAB | H16 | 179.5° | 60.0° |
| H14 | CAG | NAB | H15 | 59.5° | 176.1° |
| H14 | CAG | NAB | H16 | 60.4° | 60.0° |
