IVL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAD | sing | 1.55Å | 1.50Å | |
| CAA | N3 | sing | 1.48Å | 1.49Å | |
| CAD | CAE | sing | 1.55Å | 1.51Å | |
| CAE | CAF | sing | 1.54Å | 1.51Å | |
| CAF | N3 | sing | 1.47Å | 1.49Å | |
| CAH | N3 | sing | 1.47Å | 1.48Å | |
| CAJ | CAK | sing | 1.53Å | 1.48Å | |
| CAJ | N3 | sing | 1.47Å | 1.46Å | |
| CAK | CAL | sing | 1.53Å | 1.55Å | |
| CAL | CAM | sing | 1.51Å | 1.49Å | |
| CAM | OAC | sing | 1.34Å | 1.21Å | |
| CAM | OAB | doub | 1.21Å | 1.31Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAD | HAD1 | sing | 1.09Å | 1.10Å | |
| CAD | HAD2 | sing | 1.09Å | 1.10Å | |
| CAE | HAE1 | sing | 1.09Å | 1.10Å | |
| CAE | HAE2 | sing | 1.09Å | 1.10Å | |
| CAF | HAF1 | sing | 1.09Å | 1.10Å | |
| CAF | HAF2 | sing | 1.09Å | 1.10Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAH | HAH3 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAA | N3 | 106.6° | 104.8° |
| CAA | CAD | CAE | 107.2° | 101.7° |
| CAD | CAA | HAA1 | 110.2° | 110.4° |
| CAD | CAA | HAA2 | 110.2° | 110.4° |
| CAA | CAD | HAD1 | 110.0° | 111.0° |
| CAA | CAD | HAD2 | 110.0° | 111.0° |
| CAA | N3 | CAF | 106.5° | 108.5° |
| CAA | N3 | CAH | 111.7° | 109.6° |
| CAA | N3 | CAJ | 97.2° | 109.7° |
| N3 | CAA | HAA1 | 110.2° | 110.4° |
| N3 | CAA | HAA2 | 110.2° | 110.4° |
| CAD | CAE | CAF | 103.4° | 103.0° |
| CAE | CAD | HAD1 | 110.0° | 111.0° |
| CAE | CAD | HAD2 | 110.0° | 111.0° |
| CAD | CAE | HAE1 | 111.0° | 110.7° |
| CAD | CAE | HAE2 | 111.0° | 110.8° |
| CAE | CAF | N3 | 104.8° | 107.3° |
| CAF | CAE | HAE1 | 111.0° | 110.7° |
| CAF | CAE | HAE2 | 111.0° | 110.7° |
| CAE | CAF | HAF1 | 110.6° | 109.9° |
| CAE | CAF | HAF2 | 110.6° | 110.0° |
| CAF | N3 | CAH | 112.9° | 109.7° |
| CAF | N3 | CAJ | 114.6° | 109.7° |
| N3 | CAF | HAF1 | 110.6° | 109.9° |
| N3 | CAF | HAF2 | 110.6° | 109.9° |
| CAH | N3 | CAJ | 112.7° | 109.6° |
| N3 | CAH | HAH1 | 109.5° | 109.5° |
| N3 | CAH | HAH2 | 109.5° | 109.5° |
| N3 | CAH | HAH3 | 109.4° | 109.5° |
| CAK | CAJ | N3 | 118.4° | 109.5° |
| CAJ | CAK | CAL | 104.4° | 109.5° |
| CAK | CAJ | HAJ1 | 107.2° | 109.5° |
| CAK | CAJ | HAJ2 | 107.2° | 109.5° |
| CAJ | CAK | HAK1 | 110.7° | 109.5° |
| CAJ | CAK | HAK2 | 110.7° | 109.4° |
| N3 | CAJ | HAJ1 | 107.2° | 109.4° |
| N3 | CAJ | HAJ2 | 107.2° | 109.4° |
| CAK | CAL | CAM | 101.3° | 109.5° |
| CAL | CAK | HAK1 | 110.7° | 109.5° |
| CAL | CAK | HAK2 | 110.7° | 109.5° |
| CAK | CAL | HAL1 | 111.5° | 109.5° |
| CAK | CAL | HAL2 | 111.5° | 109.5° |
| CAL | CAM | OAC | 123.2° | 119.9° |
| CAL | CAM | OAB | 115.4° | 120.0° |
| CAM | CAL | HAL1 | 111.5° | 109.5° |
| CAM | CAL | HAL2 | 111.5° | 109.4° |
| OAC | CAM | OAB | 121.4° | 120.0° |
| CAM | OAC | HAC | 109.5° | 116.9° |
| HAA1 | CAA | HAA2 | 109.5° | 110.4° |
| HAD1 | CAD | HAD2 | 109.5° | 110.9° |
| HAE1 | CAE | HAE2 | 109.4° | 110.6° |
| HAF1 | CAF | HAF2 | 109.5° | 109.8° |
| HAH1 | CAH | HAH2 | 109.5° | 109.5° |
| HAH1 | CAH | HAH3 | 109.5° | 109.5° |
| HAH2 | CAH | HAH3 | 109.5° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 109.5° | 109.5° |
| HAK1 | CAK | HAK2 | 109.5° | 109.4° |
| HAL1 | CAL | HAL2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAA | N3 | HAA1 | 119.5° | 118.9° |
| CAD | CAA | N3 | HAA2 | 119.5° | 118.8° |
| CAA | CAD | CAE | HAD1 | 119.6° | 118.1° |
| CAA | CAD | CAE | HAD2 | 119.6° | 118.1° |
| CAA | CAD | CAE | CAF | 24.8° | 35.6° |
| CAD | CAA | N3 | CAF | 15.3° | 24.1° |
| CAD | CAA | N3 | CAH | 139.0° | 95.7° |
| CAD | CAA | N3 | CAJ | 103.1° | 143.9° |
| CAD | CAA | HAA1 | HAA2 | 121.3° | 122.3° |
| CAA | CAD | HAD1 | HAD2 | 121.1° | 123.9° |
| CAA | CAD | CAE | HAE1 | 94.3° | 154.1° |
| CAA | CAD | CAE | HAE2 | 143.8° | 82.8° |
| N3 | CAA | CAD | CAE | 6.2° | 37.1° |
| CAA | N3 | CAF | CAE | 31.0° | 1.0° |
| CAA | N3 | CAF | CAH | 122.9° | 119.8° |
| CAA | N3 | CAF | CAJ | 106.2° | 119.8° |
| CAA | N3 | CAH | CAJ | 108.2° | 120.4° |
| CAA | N3 | CAJ | CAK | 174.6° | 60.9° |
| N3 | CAA | HAA1 | HAA2 | 121.3° | 122.3° |
| N3 | CAA | CAD | HAD1 | 125.8° | 81.1° |
| N3 | CAA | CAD | HAD2 | 113.4° | 155.1° |
| CAA | N3 | CAF | HAF1 | 150.2° | 118.5° |
| CAA | N3 | CAF | HAF2 | 88.3° | 120.6° |
| CAA | N3 | CAH | HAH1 | 180.0° | 59.1° |
| CAA | N3 | CAH | HAH2 | 60.0° | 60.9° |
| CAA | N3 | CAH | HAH3 | 60.0° | 179.1° |
| CAA | N3 | CAJ | HAJ1 | 53.3° | 179.1° |
| CAA | N3 | CAJ | HAJ2 | 64.1° | 59.1° |
| CAD | CAE | CAF | HAE1 | 119.1° | 118.4° |
| CAD | CAE | CAF | HAE2 | 119.1° | 118.5° |
| CAD | CAE | CAF | N3 | 34.0° | 22.3° |
| CAE | CAD | CAA | HAA1 | 125.8° | 155.9° |
| CAE | CAD | CAA | HAA2 | 113.3° | 81.8° |
| CAE | CAD | HAD1 | HAD2 | 121.1° | 123.8° |
| CAD | CAE | HAE1 | HAE2 | 122.8° | 123.3° |
| CAD | CAE | CAF | HAF1 | 153.3° | 141.7° |
| CAD | CAE | CAF | HAF2 | 85.2° | 97.2° |
| CAE | CAF | N3 | HAF1 | 119.2° | 119.5° |
| CAE | CAF | N3 | HAF2 | 119.3° | 119.6° |
| CAE | CAF | N3 | CAH | 153.9° | 118.8° |
| CAE | CAF | N3 | CAJ | 75.3° | 120.8° |
| CAF | CAE | CAD | HAD1 | 144.4° | 82.5° |
| CAF | CAE | CAD | HAD2 | 94.9° | 153.7° |
| CAF | CAE | HAE1 | HAE2 | 122.8° | 123.1° |
| CAE | CAF | HAF1 | HAF2 | 122.2° | 121.2° |
| CAF | N3 | CAH | CAJ | 131.8° | 120.5° |
| CAF | N3 | CAJ | CAK | 62.7° | 180.0° |
| CAF | N3 | CAA | HAA1 | 104.2° | 142.9° |
| CAF | N3 | CAA | HAA2 | 134.9° | 94.7° |
| N3 | CAF | CAE | HAE1 | 85.0° | 140.7° |
| N3 | CAF | CAE | HAE2 | 153.1° | 96.3° |
| N3 | CAF | HAF1 | HAF2 | 122.2° | 121.0° |
| CAF | N3 | CAH | HAH1 | 60.1° | 60.0° |
| CAF | N3 | CAH | HAH2 | 60.0° | 180.0° |
| CAF | N3 | CAH | HAH3 | 179.9° | 60.0° |
| CAF | N3 | CAJ | HAJ1 | 58.5° | 60.0° |
| CAF | N3 | CAJ | HAJ2 | 176.0° | 59.9° |
| CAH | N3 | CAJ | CAK | 68.2° | 59.5° |
| CAH | N3 | CAA | HAA1 | 19.4° | 23.2° |
| CAH | N3 | CAA | HAA2 | 101.5° | 145.5° |
| CAH | N3 | CAF | HAF1 | 86.9° | 121.8° |
| CAH | N3 | CAF | HAF2 | 34.6° | 0.8° |
| N3 | CAH | HAH1 | HAH2 | 120.0° | 120.0° |
| N3 | CAH | HAH1 | HAH3 | 120.0° | 120.0° |
| N3 | CAH | HAH2 | HAH3 | 120.0° | 120.0° |
| CAH | N3 | CAJ | HAJ1 | 170.5° | 60.5° |
| CAH | N3 | CAJ | HAJ2 | 53.1° | 179.6° |
| CAK | CAJ | N3 | HAJ1 | 121.3° | 120.0° |
| CAK | CAJ | N3 | HAJ2 | 121.3° | 120.0° |
| CAJ | CAK | CAL | HAK1 | 119.2° | 120.1° |
| CAJ | CAK | CAL | HAK2 | 119.2° | 120.0° |
| CAJ | CAK | CAL | CAM | 169.9° | 180.0° |
| CAK | CAJ | HAJ1 | HAJ2 | 116.0° | 120.0° |
| CAJ | CAK | HAK1 | HAK2 | 122.3° | 120.0° |
| CAJ | CAK | CAL | HAL1 | 71.4° | 60.0° |
| CAJ | CAK | CAL | HAL2 | 51.2° | 60.0° |
| N3 | CAJ | CAK | CAL | 152.1° | 180.0° |
| CAJ | N3 | CAA | HAA1 | 137.4° | 97.2° |
| CAJ | N3 | CAA | HAA2 | 16.5° | 25.1° |
| CAJ | N3 | CAF | HAF1 | 44.0° | 1.3° |
| CAJ | N3 | CAF | HAF2 | 165.5° | 119.6° |
| CAJ | N3 | CAH | HAH1 | 71.7° | 179.5° |
| CAJ | N3 | CAH | HAH2 | 168.2° | 59.5° |
| CAJ | N3 | CAH | HAH3 | 48.3° | 60.5° |
| N3 | CAJ | HAJ1 | HAJ2 | 115.9° | 119.9° |
| N3 | CAJ | CAK | HAK1 | 32.9° | 60.0° |
| N3 | CAJ | CAK | HAK2 | 88.7° | 60.0° |
| CAK | CAL | CAM | HAL1 | 118.7° | 120.0° |
| CAK | CAL | CAM | HAL2 | 118.7° | 120.0° |
| CAK | CAL | CAM | OAC | 121.1° | 180.0° |
| CAK | CAL | CAM | OAB | 56.4° | 0.0° |
| CAL | CAK | CAJ | HAJ1 | 30.9° | 60.0° |
| CAL | CAK | CAJ | HAJ2 | 86.6° | 60.0° |
| CAL | CAK | HAK1 | HAK2 | 122.4° | 120.0° |
| CAK | CAL | HAL1 | HAL2 | 123.8° | 120.0° |
| CAL | CAM | OAC | OAB | 177.3° | 180.0° |
| CAM | CAL | CAK | HAK1 | 50.7° | 59.9° |
| CAM | CAL | CAK | HAK2 | 70.9° | 60.0° |
| CAM | CAL | HAL1 | HAL2 | 123.8° | 120.0° |
| CAL | CAM | OAC | HAC | 177.3° | 180.0° |
| OAC | CAM | CAL | HAL1 | 2.4° | 60.0° |
| OAC | CAM | CAL | HAL2 | 120.2° | 60.0° |
| OAB | CAM | CAL | HAL1 | 175.0° | 120.0° |
| OAB | CAM | CAL | HAL2 | 62.3° | 120.0° |
| OAB | CAM | OAC | HAC | 0.0° | 0.0° |
| HAA1 | CAA | CAD | HAD1 | 114.6° | 37.8° |
| HAA1 | CAA | CAD | HAD2 | 6.1° | 86.0° |
| HAA2 | CAA | CAD | HAD1 | 6.3° | 160.1° |
| HAA2 | CAA | CAD | HAD2 | 127.0° | 36.3° |
| HAD1 | CAD | CAE | HAE1 | 25.3° | 36.0° |
| HAD1 | CAD | CAE | HAE2 | 96.6° | 159.1° |
| HAD2 | CAD | CAE | HAE1 | 146.1° | 87.8° |
| HAD2 | CAD | CAE | HAE2 | 24.2° | 35.3° |
| HAE1 | CAE | CAF | HAF1 | 34.3° | 99.9° |
| HAE1 | CAE | CAF | HAF2 | 155.7° | 21.2° |
| HAE2 | CAE | CAF | HAF1 | 87.6° | 23.2° |
| HAE2 | CAE | CAF | HAF2 | 33.8° | 144.3° |
| HAH1 | CAH | HAH2 | HAH3 | 120.0° | 120.0° |
| HAJ1 | CAJ | CAK | HAK1 | 88.4° | 60.1° |
| HAJ1 | CAJ | CAK | HAK2 | 150.0° | 180.0° |
| HAJ2 | CAJ | CAK | HAK1 | 154.2° | 180.0° |
| HAJ2 | CAJ | CAK | HAK2 | 32.5° | 60.0° |
| HAK1 | CAK | CAL | HAL1 | 169.4° | 179.9° |
| HAK1 | CAK | CAL | HAL2 | 68.0° | 60.0° |
| HAK2 | CAK | CAL | HAL1 | 47.7° | 60.0° |
| HAK2 | CAK | CAL | HAL2 | 170.4° | 180.0° |
