03A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAM | sing | 1.35Å | 1.33Å | |
| CAH | NAE | sing | 1.47Å | 1.48Å | |
| CAH | CAI | sing | 1.51Å | 1.53Å | |
| CAH | CAJ | sing | 1.53Å | 1.54Å | |
| CAK | CAJ | sing | 1.53Å | 1.55Å | |
| CAK | CAL | sing | 1.53Å | 1.52Å | |
| CAM | CAI | sing | 1.49Å | 1.52Å | |
| CAM | OBS | doub | 1.21Å | 1.23Å | |
| CAN | NAA | sing | 1.47Å | 1.46Å | |
| CAO | CAN | sing | 1.53Å | 1.51Å | |
| CAP | CAN | sing | 1.53Å | 1.52Å | |
| CAP | CAO | sing | 1.53Å | 1.53Å | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAE | HNAE | sing | 1.01Å | 1.00Å | |
| NAE | H2 | sing | 1.01Å | 1.00Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAI | OBR | doub | 1.21Å | 1.43Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAL | HALB | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAM | CAI | 113.6° | 120.0° |
| NAA | CAM | OBS | 125.3° | 120.0° |
| CAM | NAA | CAN | 121.2° | 120.0° |
| CAM | NAA | HNAA | 119.4° | 120.0° |
| NAE | CAH | CAI | 113.9° | 109.5° |
| NAE | CAH | CAJ | 108.8° | 109.5° |
| CAH | NAE | HNAE | 109.5° | 111.0° |
| CAH | NAE | H2 | 109.4° | 110.9° |
| NAE | CAH | HAH | 107.8° | 109.5° |
| CAI | CAH | CAJ | 111.9° | 109.5° |
| CAH | CAI | CAM | 110.6° | 120.0° |
| CAI | CAH | HAH | 104.3° | 109.4° |
| CAH | CAI | OBR | 120.2° | 120.0° |
| CAH | CAJ | CAK | 108.5° | 109.5° |
| CAJ | CAH | HAH | 110.0° | 109.5° |
| CAH | CAJ | HAJ | 109.8° | 109.5° |
| CAH | CAJ | HAJA | 109.8° | 109.5° |
| CAJ | CAK | CAL | 112.0° | 109.5° |
| CAK | CAJ | HAJ | 109.8° | 109.4° |
| CAK | CAJ | HAJA | 109.8° | 109.5° |
| CAJ | CAK | HAK | 108.6° | 109.5° |
| CAJ | CAK | HAKA | 108.7° | 109.5° |
| CAL | CAK | HAK | 108.7° | 109.5° |
| CAL | CAK | HAKA | 108.6° | 109.5° |
| CAK | CAL | HAL | 109.5° | 109.5° |
| CAK | CAL | HALA | 109.5° | 109.5° |
| CAK | CAL | HALB | 109.5° | 109.5° |
| CAI | CAM | OBS | 121.1° | 120.0° |
| CAM | CAI | OBR | 118.1° | 120.0° |
| NAA | CAN | CAO | 114.0° | 117.5° |
| NAA | CAN | CAP | 114.3° | 117.5° |
| CAN | NAA | HNAA | 119.4° | 120.0° |
| NAA | CAN | HAN | 96.8° | 115.5° |
| CAO | CAN | CAP | 60.7° | 60.0° |
| CAN | CAO | CAP | 60.0° | 60.0° |
| CAO | CAN | HAN | 135.0° | 117.5° |
| CAN | CAO | HAO | 130.9° | 117.5° |
| CAN | CAO | HAOA | 130.9° | 117.5° |
| CAN | CAP | CAO | 59.4° | 60.0° |
| CAP | CAN | HAN | 134.8° | 117.5° |
| CAN | CAP | HAP | 131.3° | 117.5° |
| CAN | CAP | HAPA | 131.3° | 117.5° |
| CAP | CAO | HAO | 130.9° | 117.5° |
| CAP | CAO | HAOA | 130.9° | 117.5° |
| CAO | CAP | HAP | 131.3° | 117.6° |
| CAO | CAP | HAPA | 131.3° | 117.5° |
| HNAE | NAE | H2 | 109.5° | 111.0° |
| HAJ | CAJ | HAJA | 109.2° | 109.5° |
| HAK | CAK | HAKA | 110.3° | 109.4° |
| HAL | CAL | HALA | 109.4° | 109.5° |
| HAL | CAL | HALB | 109.5° | 109.4° |
| HALA | CAL | HALB | 109.5° | 109.5° |
| HAO | CAO | HAOA | 81.7° | 115.5° |
| HAP | CAP | HAPA | 81.2° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAM | CAI | CAH | 80.0° | 180.0° |
| NAA | CAM | CAI | OBS | 177.7° | 180.0° |
| CAM | NAA | CAN | HNAA | 180.0° | 179.8° |
| CAM | NAA | CAN | CAO | 103.6° | 155.1° |
| CAM | NAA | CAN | CAP | 170.8° | 136.2° |
| NAA | CAM | CAI | OBR | 64.1° | 0.0° |
| CAM | NAA | CAN | HAN | 42.9° | 9.5° |
| NAE | CAH | CAI | CAJ | 123.9° | 120.1° |
| NAE | CAH | CAI | HAH | 117.2° | 120.0° |
| NAE | CAH | CAJ | HAH | 117.8° | 120.0° |
| NAE | CAH | CAJ | CAK | 77.2° | 65.0° |
| NAE | CAH | CAI | CAM | 168.5° | 165.0° |
| CAH | NAE | HNAE | H2 | 120.0° | 123.9° |
| NAE | CAH | CAI | OBR | 25.3° | 15.1° |
| NAE | CAH | CAJ | HAJ | 42.7° | 54.9° |
| NAE | CAH | CAJ | HAJA | 162.8° | 175.0° |
| CAI | CAH | CAJ | HAH | 115.5° | 120.0° |
| CAI | CAH | CAJ | CAK | 156.0° | 175.0° |
| CAH | CAI | CAM | OBR | 144.1° | 180.0° |
| CAH | CAI | CAM | OBS | 97.7° | 0.0° |
| CAI | CAH | NAE | HNAE | 180.0° | 63.9° |
| CAI | CAH | NAE | H2 | 60.0° | 60.0° |
| CAI | CAH | CAJ | HAJ | 84.0° | 65.1° |
| CAI | CAH | CAJ | HAJA | 36.0° | 55.0° |
| CAH | CAJ | CAK | HAJ | 120.0° | 119.9° |
| CAH | CAJ | CAK | HAJA | 120.0° | 120.0° |
| CAH | CAJ | CAK | CAL | 179.7° | 180.0° |
| CAJ | CAH | CAI | CAM | 67.6° | 75.0° |
| CAJ | CAH | NAE | HNAE | 54.4° | 176.1° |
| CAJ | CAH | NAE | H2 | 174.4° | 60.0° |
| CAJ | CAH | CAI | OBR | 149.1° | 105.0° |
| CAH | CAJ | HAJ | HAJA | 120.4° | 120.1° |
| CAH | CAJ | CAK | HAK | 59.6° | 60.0° |
| CAH | CAJ | CAK | HAKA | 60.4° | 60.0° |
| CAJ | CAK | CAL | HAK | 120.0° | 120.0° |
| CAJ | CAK | CAL | HAKA | 120.0° | 120.0° |
| CAK | CAJ | CAH | HAH | 40.6° | 55.0° |
| CAK | CAJ | HAJ | HAJA | 120.4° | 120.0° |
| CAJ | CAK | HAK | HAKA | 119.0° | 120.0° |
| CAJ | CAK | CAL | HAL | 180.0° | 60.0° |
| CAJ | CAK | CAL | HALA | 60.0° | 60.0° |
| CAJ | CAK | CAL | HALB | 60.0° | 180.0° |
| CAL | CAK | CAJ | HAJ | 60.4° | 60.1° |
| CAL | CAK | CAJ | HAJA | 59.6° | 60.0° |
| CAL | CAK | HAK | HAKA | 119.0° | 120.0° |
| CAK | CAL | HAL | HALA | 120.0° | 120.0° |
| CAK | CAL | HAL | HALB | 120.0° | 120.0° |
| CAK | CAL | HALA | HALB | 120.0° | 120.1° |
| CAI | CAM | NAA | CAN | 177.7° | 179.7° |
| CAI | CAM | NAA | HNAA | 2.3° | 0.1° |
| CAM | CAI | CAH | HAH | 51.2° | 45.0° |
| OBS | CAM | NAA | CAN | 0.1° | 0.3° |
| OBS | CAM | NAA | HNAA | 179.9° | 179.9° |
| OBS | CAM | CAI | OBR | 118.2° | 180.0° |
| NAA | CAN | CAO | CAP | 105.4° | 107.5° |
| NAA | CAN | CAO | HAN | 129.0° | 145.0° |
| NAA | CAN | CAP | HAN | 129.2° | 145.0° |
| NAA | CAN | CAO | HAO | 134.5° | 145.0° |
| NAA | CAN | CAO | HAOA | 14.6° | 0.0° |
| NAA | CAN | CAP | HAP | 15.0° | 0.0° |
| NAA | CAN | CAP | HAPA | 135.0° | 145.0° |
| CAO | CAN | CAP | HAN | 125.8° | 107.5° |
| CAN | CAO | CAP | HAO | 120.0° | 107.5° |
| CAN | CAO | CAP | HAOA | 120.0° | 107.5° |
| CAO | CAN | NAA | HNAA | 76.5° | 24.7° |
| CAN | CAO | HAO | HAOA | 138.6° | 145.7° |
| CAN | CAO | CAP | HAP | 120.0° | 107.5° |
| CAN | CAO | CAP | HAPA | 120.0° | 107.4° |
| CAP | CAN | NAA | HNAA | 9.2° | 44.0° |
| CAN | CAP | HAP | HAPA | 138.8° | 145.7° |
| CAP | CAO | HAO | HAOA | 138.6° | 145.7° |
| CAO | CAP | HAP | HAPA | 138.8° | 145.7° |
| HNAA | NAA | CAN | HAN | 137.1° | 170.3° |
| HNAE | NAE | CAH | HAH | 64.8° | 56.0° |
| H2 | NAE | CAH | HAH | 55.2° | 180.0° |
| HAH | CAH | CAI | OBR | 92.0° | 135.0° |
| HAH | CAH | CAJ | HAJ | 160.5° | 174.9° |
| HAH | CAH | CAJ | HAJA | 79.4° | 65.0° |
| HAJ | CAJ | CAK | HAK | 179.6° | 179.9° |
| HAJ | CAJ | CAK | HAKA | 59.6° | 60.0° |
| HAJA | CAJ | CAK | HAK | 60.4° | 60.0° |
| HAJA | CAJ | CAK | HAKA | 179.6° | 180.0° |
| HAK | CAK | CAL | HAL | 60.0° | 180.0° |
| HAK | CAK | CAL | HALA | 180.0° | 60.0° |
| HAK | CAK | CAL | HALB | 60.0° | 60.1° |
| HAKA | CAK | CAL | HAL | 60.0° | 60.0° |
| HAKA | CAK | CAL | HALA | 60.0° | 180.0° |
| HAKA | CAK | CAL | HALB | 180.0° | 59.9° |
| HAL | CAL | HALA | HALB | 120.0° | 119.9° |
| HAN | CAN | CAO | HAO | 5.5° | 0.0° |
| HAN | CAN | CAO | HAOA | 114.5° | 145.0° |
| HAN | CAN | CAP | HAP | 114.1° | 145.0° |
| HAN | CAN | CAP | HAPA | 5.8° | 0.0° |
| HAO | CAO | CAP | HAP | 120.0° | 145.0° |
| HAO | CAO | CAP | HAPA | 0.0° | 0.1° |
| HAOA | CAO | CAP | HAP | 0.0° | 0.0° |
| HAOA | CAO | CAP | HAPA | 120.0° | 145.0° |
