A1A2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAI | sing | 1.53Å | 1.52Å | |
| CAA | CAI | sing | 1.53Å | 1.52Å | |
| CAI | CAK | sing | 1.53Å | 1.52Å | |
| CAK | CAH | sing | 1.51Å | 1.53Å | |
| CAK | CAJ | sing | 1.53Å | 1.52Å | |
| OAC | CAH | doub | 1.21Å | 1.16Å | |
| CAJ | NAB | sing | 1.47Å | 1.46Å | |
| CAH | OXT | sing | 1.34Å | 1.07Å | |
| CAK | H041 | sing | 1.09Å | 1.10Å | |
| CAI | H021 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAF | H033 | sing | 1.09Å | 1.10Å | |
| CAF | H032 | sing | 1.09Å | 1.10Å | |
| CAJ | H052 | sing | 1.09Å | 1.10Å | |
| CAJ | H051 | sing | 1.09Å | 1.10Å | |
| NAB | H9 | sing | 1.01Å | 1.00Å | |
| NAB | H10 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAI | CAA | 109.5° | 109.5° |
| CAF | CAI | CAK | 107.2° | 109.5° |
| CAF | CAI | H021 | 111.2° | 109.4° |
| CAI | CAF | H5 | 109.5° | 109.5° |
| CAI | CAF | H033 | 109.5° | 109.5° |
| CAI | CAF | H032 | 109.5° | 109.5° |
| CAA | CAI | CAK | 106.2° | 109.5° |
| CAA | CAI | H021 | 111.2° | 109.5° |
| CAI | CAA | H2 | 109.5° | 109.5° |
| CAI | CAA | H4 | 109.5° | 109.5° |
| CAI | CAA | H3 | 109.5° | 109.4° |
| CAI | CAK | CAH | 115.3° | 109.4° |
| CAI | CAK | CAJ | 112.5° | 109.4° |
| CAI | CAK | H041 | 105.5° | 109.4° |
| CAK | CAI | H021 | 111.3° | 109.5° |
| CAH | CAK | CAJ | 111.5° | 109.5° |
| CAK | CAH | OAC | 112.8° | 119.9° |
| CAK | CAH | OXT | 109.7° | 120.0° |
| CAH | CAK | H041 | 105.4° | 109.5° |
| CAK | CAJ | NAB | 115.6° | 109.4° |
| CAJ | CAK | H041 | 105.5° | 109.5° |
| CAK | CAJ | H052 | 107.9° | 109.5° |
| CAK | CAJ | H051 | 107.9° | 109.5° |
| OAC | CAH | OXT | 109.7° | 120.0° |
| NAB | CAJ | H052 | 107.9° | 109.4° |
| NAB | CAJ | H051 | 107.9° | 109.5° |
| CAJ | NAB | H9 | 109.5° | 111.0° |
| CAJ | NAB | H10 | 109.5° | 111.0° |
| CAH | OXT | HXT | 109.5° | 117.0° |
| H2 | CAA | H4 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H4 | CAA | H3 | 109.5° | 109.4° |
| H5 | CAF | H033 | 109.4° | 109.4° |
| H5 | CAF | H032 | 109.5° | 109.4° |
| H033 | CAF | H032 | 109.5° | 109.4° |
| H052 | CAJ | H051 | 109.5° | 109.5° |
| H9 | NAB | H10 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAI | CAA | CAK | 115.4° | 120.0° |
| CAF | CAI | CAA | H021 | 123.3° | 119.9° |
| CAF | CAI | CAK | H021 | 121.8° | 120.0° |
| CAF | CAI | CAK | CAH | 54.9° | 60.0° |
| CAF | CAI | CAK | CAJ | 175.6° | 180.0° |
| CAF | CAI | CAK | H041 | 61.0° | 60.0° |
| CAF | CAI | CAA | H2 | 180.0° | 60.1° |
| CAF | CAI | CAA | H4 | 60.0° | 60.0° |
| CAF | CAI | CAA | H3 | 60.0° | 179.9° |
| CAI | CAF | H5 | H033 | 120.0° | 120.0° |
| CAI | CAF | H5 | H032 | 120.0° | 120.0° |
| CAI | CAF | H033 | H032 | 120.0° | 120.1° |
| CAA | CAI | CAK | H021 | 121.2° | 120.0° |
| CAA | CAI | CAK | CAH | 172.0° | 180.0° |
| CAA | CAI | CAK | CAJ | 58.5° | 60.0° |
| CAA | CAI | CAK | H041 | 56.1° | 60.0° |
| CAI | CAA | H2 | H4 | 120.0° | 120.1° |
| CAI | CAA | H2 | H3 | 120.0° | 120.0° |
| CAI | CAA | H4 | H3 | 120.0° | 120.0° |
| CAA | CAI | CAF | H5 | 180.0° | 180.0° |
| CAA | CAI | CAF | H033 | 60.0° | 60.0° |
| CAA | CAI | CAF | H032 | 60.0° | 60.0° |
| CAI | CAK | CAH | CAJ | 130.0° | 120.0° |
| CAI | CAK | CAH | H041 | 116.0° | 120.0° |
| CAI | CAK | CAJ | H041 | 114.6° | 120.0° |
| CAI | CAK | CAH | OAC | 130.0° | 120.1° |
| CAI | CAK | CAJ | NAB | 54.4° | 175.0° |
| CAI | CAK | CAH | OXT | 7.5° | 60.3° |
| CAK | CAI | CAA | H2 | 64.6° | 60.0° |
| CAK | CAI | CAA | H4 | 55.5° | 180.0° |
| CAK | CAI | CAA | H3 | 175.4° | 60.0° |
| CAK | CAI | CAF | H5 | 65.2° | 60.0° |
| CAK | CAI | CAF | H033 | 174.9° | 180.0° |
| CAK | CAI | CAF | H032 | 54.9° | 60.0° |
| CAI | CAK | CAJ | H052 | 175.3° | 55.0° |
| CAI | CAK | CAJ | H051 | 66.4° | 65.0° |
| CAH | CAK | CAJ | H041 | 114.0° | 120.1° |
| CAK | CAH | OAC | OXT | 122.5° | 179.6° |
| CAH | CAK | CAJ | NAB | 77.0° | 65.1° |
| CAH | CAK | CAI | H021 | 66.8° | 60.0° |
| CAH | CAK | CAJ | H052 | 43.9° | 175.0° |
| CAH | CAK | CAJ | H051 | 162.2° | 55.0° |
| CAK | CAH | OXT | HXT | 124.3° | 179.7° |
| CAJ | CAK | CAH | OAC | 100.1° | 0.1° |
| CAK | CAJ | NAB | H052 | 120.9° | 120.0° |
| CAK | CAJ | NAB | H051 | 120.9° | 120.0° |
| CAJ | CAK | CAH | OXT | 137.4° | 179.7° |
| CAJ | CAK | CAI | H021 | 62.6° | 60.0° |
| CAK | CAJ | H052 | H051 | 117.2° | 120.1° |
| CAK | CAJ | NAB | H9 | 180.0° | 56.0° |
| CAK | CAJ | NAB | H10 | 60.0° | 180.0° |
| OAC | CAH | CAK | H041 | 14.0° | 120.0° |
| OAC | CAH | OXT | HXT | 0.0° | 0.0° |
| NAB | CAJ | CAK | H041 | 169.0° | 55.0° |
| NAB | CAJ | H052 | H051 | 117.2° | 120.0° |
| CAJ | NAB | H9 | H10 | 120.0° | 124.0° |
| OXT | CAH | CAK | H041 | 108.5° | 59.6° |
| H041 | CAK | CAI | H021 | 177.2° | 180.0° |
| H041 | CAK | CAJ | H052 | 70.1° | 64.9° |
| H041 | CAK | CAJ | H051 | 48.2° | 175.0° |
| H021 | CAI | CAA | H2 | 56.7° | 180.0° |
| H021 | CAI | CAA | H4 | 176.7° | 60.0° |
| H021 | CAI | CAA | H3 | 63.3° | 60.0° |
| H021 | CAI | CAF | H5 | 56.7° | 60.0° |
| H021 | CAI | CAF | H033 | 63.3° | 60.0° |
| H021 | CAI | CAF | H032 | 176.7° | 180.0° |
| H2 | CAA | H4 | H3 | 120.0° | 120.0° |
| H5 | CAF | H033 | H032 | 120.0° | 119.9° |
| H052 | CAJ | NAB | H9 | 59.1° | 64.0° |
| H052 | CAJ | NAB | H10 | 179.1° | 60.0° |
| H051 | CAJ | NAB | H9 | 59.1° | 176.1° |
| H051 | CAJ | NAB | H10 | 60.9° | 59.9° |
