A1AI3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAF | sing | 1.53Å | 1.52Å | |
| CAE | CAD | sing | 1.53Å | 1.52Å | |
| CAF | CAG | sing | 1.53Å | 1.51Å | |
| CAG | CAH | sing | 1.53Å | 1.52Å | |
| OAO | CAC | doub | 1.21Å | 1.22Å | |
| OXT | C | doub | 1.21Å | 1.23Å | |
| CAI | CAH | sing | 1.53Å | 1.51Å | |
| CAI | CAJ | sing | 1.53Å | 1.52Å | |
| CAD | CAC | sing | 1.51Å | 1.52Å | |
| CAC | N | sing | 1.35Å | 1.34Å | |
| C | O | sing | 1.34Å | 1.26Å | |
| C | CA | sing | 1.51Å | 1.57Å | |
| N | CA | sing | 1.47Å | 1.49Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| OAQ | CAL | sing | 1.43Å | 1.41Å | |
| CB | CAL | sing | 1.53Å | 1.52Å | |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.09Å | 1.10Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| CAE | H12 | sing | 1.09Å | 1.10Å | |
| CAE | H13 | sing | 1.09Å | 1.10Å | |
| CAD | H14 | sing | 1.09Å | 1.10Å | |
| CAD | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| CA | H17 | sing | 1.09Å | 1.10Å | |
| O | H18 | sing | 0.97Å | 0.95Å | |
| CB | H19 | sing | 1.09Å | 1.10Å | |
| CB | H20 | sing | 1.09Å | 1.10Å | |
| CAL | H21 | sing | 1.09Å | 1.10Å | |
| CAL | H22 | sing | 1.09Å | 1.10Å | |
| OAQ | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAE | CAD | 108.4° | 109.5° |
| CAE | CAF | CAG | 108.4° | 109.5° |
| CAE | CAF | H10 | 109.8° | 109.5° |
| CAE | CAF | H11 | 109.7° | 109.5° |
| CAF | CAE | H12 | 109.7° | 109.5° |
| CAF | CAE | H13 | 109.7° | 109.5° |
| CAE | CAD | CAC | 109.6° | 109.5° |
| CAD | CAE | H12 | 109.7° | 109.5° |
| CAD | CAE | H13 | 109.8° | 109.5° |
| CAE | CAD | H14 | 109.4° | 109.5° |
| CAE | CAD | H15 | 109.5° | 109.5° |
| CAF | CAG | CAH | 110.4° | 109.5° |
| CAF | CAG | H8 | 109.2° | 109.5° |
| CAF | CAG | H9 | 109.3° | 109.4° |
| CAG | CAF | H10 | 109.7° | 109.5° |
| CAG | CAF | H11 | 109.8° | 109.4° |
| CAG | CAH | CAI | 109.0° | 109.5° |
| CAG | CAH | H6 | 109.6° | 109.5° |
| CAG | CAH | H7 | 109.6° | 109.4° |
| CAH | CAG | H8 | 109.3° | 109.5° |
| CAH | CAG | H9 | 109.2° | 109.5° |
| OAO | CAC | CAD | 118.0° | 120.0° |
| OAO | CAC | N | 127.6° | 120.0° |
| OXT | C | O | 124.7° | 120.0° |
| OXT | C | CA | 115.1° | 120.0° |
| CAH | CAI | CAJ | 108.9° | 109.4° |
| CAH | CAI | H4 | 109.6° | 109.5° |
| CAH | CAI | H5 | 109.6° | 109.5° |
| CAI | CAH | H6 | 109.6° | 109.5° |
| CAI | CAH | H7 | 109.6° | 109.5° |
| CAI | CAJ | H1 | 109.5° | 109.5° |
| CAI | CAJ | H2 | 109.4° | 109.4° |
| CAI | CAJ | H3 | 109.5° | 109.5° |
| CAJ | CAI | H4 | 109.6° | 109.5° |
| CAJ | CAI | H5 | 109.6° | 109.5° |
| CAD | CAC | N | 114.3° | 120.0° |
| CAC | CAD | H14 | 109.4° | 109.4° |
| CAC | CAD | H15 | 109.4° | 109.5° |
| CAC | N | CA | 129.7° | 120.0° |
| CAC | N | H16 | 115.2° | 120.0° |
| O | C | CA | 120.0° | 120.0° |
| C | O | H18 | 109.5° | 117.0° |
| C | CA | N | 113.5° | 109.5° |
| C | CA | CB | 111.4° | 109.5° |
| C | CA | H17 | 106.1° | 109.5° |
| N | CA | CB | 111.7° | 109.4° |
| CA | N | H16 | 115.2° | 120.0° |
| N | CA | H17 | 107.0° | 109.5° |
| CA | CB | CAL | 109.5° | 109.5° |
| CB | CA | H17 | 106.6° | 109.4° |
| CA | CB | H19 | 109.5° | 109.5° |
| CA | CB | H20 | 109.5° | 109.4° |
| OAQ | CAL | CB | 111.1° | 109.5° |
| OAQ | CAL | H21 | 109.0° | 109.5° |
| OAQ | CAL | H22 | 109.1° | 109.5° |
| CAL | OAQ | H23 | 109.5° | 114.1° |
| CAL | CB | H19 | 109.5° | 109.5° |
| CAL | CB | H20 | 109.5° | 109.5° |
| CB | CAL | H21 | 109.0° | 109.4° |
| CB | CAL | H22 | 109.0° | 109.4° |
| H1 | CAJ | H2 | 109.5° | 109.5° |
| H1 | CAJ | H3 | 109.5° | 109.5° |
| H2 | CAJ | H3 | 109.5° | 109.4° |
| H4 | CAI | H5 | 109.5° | 109.5° |
| H6 | CAH | H7 | 109.5° | 109.4° |
| H8 | CAG | H9 | 109.5° | 109.5° |
| H10 | CAF | H11 | 109.4° | 109.5° |
| H12 | CAE | H13 | 109.5° | 109.4° |
| H14 | CAD | H15 | 109.5° | 109.5° |
| H19 | CB | H20 | 109.5° | 109.4° |
| H21 | CAL | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAE | CAD | H12 | 119.8° | 120.1° |
| CAF | CAE | CAD | H13 | 119.8° | 120.0° |
| CAE | CAF | CAG | H10 | 119.9° | 120.0° |
| CAE | CAF | CAG | H11 | 119.9° | 120.0° |
| CAE | CAF | CAG | CAH | 135.6° | 180.0° |
| CAF | CAE | CAD | CAC | 140.5° | 180.0° |
| CAE | CAF | CAG | H8 | 15.5° | 60.0° |
| CAE | CAF | CAG | H9 | 104.2° | 60.0° |
| CAE | CAF | H10 | H11 | 120.5° | 120.0° |
| CAF | CAE | H12 | H13 | 120.5° | 120.0° |
| CAF | CAE | CAD | H14 | 99.5° | 60.0° |
| CAF | CAE | CAD | H15 | 20.5° | 60.0° |
| CAD | CAE | CAF | CAG | 79.4° | 180.0° |
| CAE | CAD | CAC | OAO | 10.3° | 0.0° |
| CAE | CAD | CAC | H14 | 120.0° | 120.0° |
| CAE | CAD | CAC | H15 | 120.0° | 120.0° |
| CAE | CAD | CAC | N | 171.2° | 180.0° |
| CAD | CAE | CAF | H10 | 160.8° | 60.0° |
| CAD | CAE | CAF | H11 | 40.5° | 60.0° |
| CAD | CAE | H12 | H13 | 120.5° | 120.0° |
| CAE | CAD | H14 | H15 | 120.0° | 120.1° |
| CAF | CAG | CAH | H8 | 120.1° | 120.0° |
| CAF | CAG | CAH | H9 | 120.2° | 120.0° |
| CAF | CAG | CAH | CAI | 102.0° | 180.0° |
| CAF | CAG | CAH | H6 | 18.0° | 60.0° |
| CAF | CAG | CAH | H7 | 138.1° | 60.0° |
| CAF | CAG | H8 | H9 | 119.6° | 120.0° |
| CAG | CAF | H10 | H11 | 120.5° | 120.0° |
| CAG | CAF | CAE | H12 | 160.8° | 60.0° |
| CAG | CAF | CAE | H13 | 40.5° | 60.0° |
| CAG | CAH | CAI | H6 | 119.9° | 120.1° |
| CAG | CAH | CAI | H7 | 120.0° | 120.0° |
| CAG | CAH | CAI | CAJ | 144.6° | 180.0° |
| CAG | CAH | CAI | H4 | 24.6° | 60.0° |
| CAG | CAH | CAI | H5 | 95.6° | 60.0° |
| CAG | CAH | H6 | H7 | 120.2° | 119.9° |
| CAH | CAG | H8 | H9 | 119.6° | 120.0° |
| CAH | CAG | CAF | H10 | 104.5° | 60.0° |
| CAH | CAG | CAF | H11 | 15.8° | 60.0° |
| OAO | CAC | CAD | N | 178.5° | 180.0° |
| OAO | CAC | N | CA | 3.1° | 0.0° |
| OAO | CAC | CAD | H14 | 130.3° | 120.0° |
| OAO | CAC | CAD | H15 | 109.8° | 120.0° |
| OAO | CAC | N | H16 | 176.9° | 179.9° |
| OXT | C | O | CA | 175.3° | 179.9° |
| OXT | C | CA | N | 53.3° | 0.1° |
| OXT | C | CA | CB | 73.9° | 120.0° |
| OXT | C | CA | H17 | 170.5° | 120.0° |
| OXT | C | O | H18 | 0.0° | 0.1° |
| CAH | CAI | CAJ | H4 | 119.9° | 120.0° |
| CAH | CAI | CAJ | H5 | 119.9° | 120.0° |
| CAH | CAI | CAJ | H1 | 180.0° | 60.0° |
| CAH | CAI | CAJ | H2 | 60.0° | 180.0° |
| CAH | CAI | CAJ | H3 | 60.0° | 60.1° |
| CAH | CAI | H4 | H5 | 120.3° | 120.0° |
| CAI | CAH | H6 | H7 | 120.2° | 120.0° |
| CAI | CAH | CAG | H8 | 137.9° | 60.0° |
| CAI | CAH | CAG | H9 | 18.2° | 60.0° |
| CAI | CAJ | H1 | H2 | 120.0° | 120.0° |
| CAI | CAJ | H1 | H3 | 120.0° | 120.1° |
| CAI | CAJ | H2 | H3 | 120.0° | 120.0° |
| CAJ | CAI | H4 | H5 | 120.2° | 120.0° |
| CAJ | CAI | CAH | H6 | 95.5° | 60.0° |
| CAJ | CAI | CAH | H7 | 24.6° | 60.0° |
| CAD | CAC | N | CA | 178.6° | 180.0° |
| CAC | CAD | CAE | H12 | 20.7° | 60.0° |
| CAC | CAD | CAE | H13 | 99.7° | 60.0° |
| CAC | CAD | H14 | H15 | 119.9° | 120.0° |
| CAD | CAC | N | H16 | 1.4° | 0.1° |
| CAC | N | CA | C | 47.6° | 85.0° |
| CAC | N | CA | H16 | 180.0° | 179.9° |
| CAC | N | CA | CB | 79.4° | 155.0° |
| N | CAC | CAD | H14 | 51.3° | 60.0° |
| N | CAC | CAD | H15 | 68.7° | 60.0° |
| CAC | N | CA | H17 | 164.3° | 35.1° |
| O | C | CA | N | 130.9° | 180.0° |
| O | C | CA | CB | 101.9° | 60.1° |
| O | C | CA | H17 | 13.7° | 60.0° |
| C | CA | N | CB | 127.0° | 120.0° |
| C | CA | N | H17 | 116.6° | 120.1° |
| C | CA | CB | H17 | 115.3° | 120.1° |
| C | CA | CB | CAL | 59.1° | 175.0° |
| C | CA | N | H16 | 132.4° | 94.9° |
| CA | C | O | H18 | 175.3° | 180.0° |
| C | CA | CB | H19 | 179.1° | 64.9° |
| C | CA | CB | H20 | 60.9° | 55.0° |
| N | CA | CB | H17 | 116.5° | 119.9° |
| N | CA | CB | CAL | 172.7° | 65.0° |
| N | CA | CB | H19 | 52.7° | 55.1° |
| N | CA | CB | H20 | 67.2° | 175.0° |
| CA | CB | CAL | OAQ | 70.2° | 180.0° |
| CA | CB | CAL | H19 | 120.0° | 120.0° |
| CA | CB | CAL | H20 | 120.0° | 120.0° |
| CB | CA | N | H16 | 100.6° | 25.1° |
| CA | CB | H19 | H20 | 120.0° | 119.9° |
| CA | CB | CAL | H21 | 169.5° | 59.9° |
| CA | CB | CAL | H22 | 50.1° | 60.0° |
| OAQ | CAL | CB | H21 | 120.2° | 120.0° |
| OAQ | CAL | CB | H22 | 120.3° | 120.0° |
| OAQ | CAL | CB | H19 | 169.8° | 60.0° |
| OAQ | CAL | CB | H20 | 49.8° | 60.0° |
| OAQ | CAL | H21 | H22 | 119.3° | 120.0° |
| CAL | CB | CA | H17 | 56.2° | 54.9° |
| CAL | CB | H19 | H20 | 120.0° | 120.0° |
| CB | CAL | H21 | H22 | 119.2° | 119.9° |
| CB | CAL | OAQ | H23 | 180.0° | 180.0° |
| H1 | CAJ | H2 | H3 | 120.0° | 120.0° |
| H1 | CAJ | CAI | H4 | 60.1° | 180.0° |
| H1 | CAJ | CAI | H5 | 60.1° | 60.0° |
| H2 | CAJ | CAI | H4 | 179.9° | 60.0° |
| H2 | CAJ | CAI | H5 | 59.9° | 60.0° |
| H3 | CAJ | CAI | H4 | 59.9° | 59.9° |
| H3 | CAJ | CAI | H5 | 179.9° | 179.9° |
| H4 | CAI | CAH | H6 | 144.6° | 180.0° |
| H4 | CAI | CAH | H7 | 95.3° | 60.0° |
| H5 | CAI | CAH | H6 | 24.4° | 60.0° |
| H5 | CAI | CAH | H7 | 144.5° | 180.0° |
| H6 | CAH | CAG | H8 | 102.2° | 180.0° |
| H6 | CAH | CAG | H9 | 138.1° | 60.0° |
| H7 | CAH | CAG | H8 | 18.0° | 60.0° |
| H7 | CAH | CAG | H9 | 101.7° | 180.0° |
| H8 | CAG | CAF | H10 | 135.3° | 180.0° |
| H8 | CAG | CAF | H11 | 104.4° | 60.0° |
| H9 | CAG | CAF | H10 | 15.6° | 60.0° |
| H9 | CAG | CAF | H11 | 135.9° | NaN° |
| H10 | CAF | CAE | H12 | 41.0° | 180.0° |
| H10 | CAF | CAE | H13 | 79.3° | 60.0° |
| H11 | CAF | CAE | H12 | 79.3° | 60.0° |
| H11 | CAF | CAE | H13 | 160.4° | 180.0° |
| H12 | CAE | CAD | H14 | 140.7° | 179.9° |
| H12 | CAE | CAD | H15 | 99.3° | 60.0° |
| H13 | CAE | CAD | H14 | 20.3° | 60.0° |
| H13 | CAE | CAD | H15 | 140.3° | 180.0° |
| H16 | N | CA | H17 | 15.7° | 145.0° |
| H17 | CA | CB | H19 | 63.8° | 175.0° |
| H17 | CA | CB | H20 | 176.2° | 65.1° |
| H19 | CB | CAL | H21 | 49.6° | 180.0° |
| H19 | CB | CAL | H22 | 69.9° | 60.0° |
| H20 | CB | CAL | H21 | 70.4° | 60.0° |
| H20 | CB | CAL | H22 | 170.1° | 180.0° |
| H21 | CAL | OAQ | H23 | 59.7° | 60.0° |
| H22 | CAL | OAQ | H23 | 59.8° | 60.0° |
