DMO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CO | sing | 1.53Å | 1.54Å | |
| CAO | NO | sing | 1.47Å | 1.50Å | |
| CAO | CBO | sing | 1.55Å | 1.53Å | |
| CAO | C | sing | 1.53Å | 14.84Å | |
| CO | F1 | sing | 1.36Å | 15.75Å | |
| CO | F2 | sing | 1.36Å | 15.75Å | |
| CO | HCO1 | sing | 1.09Å | 1.10Å | |
| NO | HNO1 | sing | 0.99Å | 1.00Å | |
| NO | HNO2 | sing | 0.99Å | 1.00Å | |
| CBO | CGO | sing | 1.54Å | 1.53Å | |
| CBO | HBO1 | sing | 1.10Å | 1.10Å | |
| CBO | HBO2 | sing | 1.10Å | 1.10Å | |
| CGO | CDO | sing | 1.53Å | 1.54Å | |
| CGO | HGO1 | sing | 1.10Å | 1.10Å | |
| CGO | HGO2 | sing | 1.10Å | 1.10Å | |
| CDO | NEO | sing | 1.46Å | 1.50Å | |
| CDO | HDO1 | sing | 1.10Å | 1.10Å | |
| CDO | HDO2 | sing | 1.10Å | 1.10Å | |
| NEO | HEO1 | sing | 1.00Å | 1.00Å | |
| NEO | HEO2 | sing | 1.00Å | 1.00Å | |
| C | O | doub | 1.22Å | 0.00Å | |
| C | OH | sing | 1.36Å | 0.00Å | |
| OH | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CO | CAO | NO | 119.1° | 107.3° |
| CO | CAO | CBO | 123.2° | 113.3° |
| CO | CAO | C | 123.8° | 110.9° |
| CAO | CO | F1 | 51.6° | 110.5° |
| CAO | CO | F2 | 51.6° | 110.3° |
| CAO | CO | HCO1 | 145.1° | 113.3° |
| NO | CAO | CBO | 117.5° | 109.5° |
| NO | CAO | C | 83.0° | 106.7° |
| CAO | NO | HNO1 | 109.4° | 117.6° |
| CAO | NO | HNO2 | 109.5° | 117.6° |
| CBO | CAO | C | 67.0° | 109.0° |
| CAO | CBO | CGO | 122.9° | 115.1° |
| CAO | CBO | HBO1 | 102.1° | 109.5° |
| CAO | CBO | HBO2 | 105.2° | 108.6° |
| CAO | C | O | 90.0° | 125.0° |
| CAO | C | OH | 90.0° | 113.2° |
| F1 | CO | F2 | NaN° | 106.5° |
| F1 | CO | HCO1 | 163.4° | 108.1° |
| F2 | CO | HCO1 | 163.4° | 107.9° |
| HNO1 | NO | HNO2 | 109.4° | 123.3° |
| CGO | CBO | HBO1 | 102.0° | 108.3° |
| CGO | CBO | HBO2 | 105.2° | 109.4° |
| CBO | CGO | CDO | 112.0° | 113.3° |
| CBO | CGO | HGO1 | 108.0° | 110.3° |
| CBO | CGO | HGO2 | 108.6° | 109.5° |
| HBO1 | CBO | HBO2 | 120.7° | 105.5° |
| CDO | CGO | HGO1 | 108.0° | 109.2° |
| CDO | CGO | HGO2 | 108.6° | 107.4° |
| CGO | CDO | NEO | 109.9° | 112.5° |
| CGO | CDO | HDO1 | 109.2° | 108.7° |
| CGO | CDO | HDO2 | 109.3° | 110.2° |
| HGO1 | CGO | HGO2 | 111.5° | 106.8° |
| NEO | CDO | HDO1 | 109.2° | 108.4° |
| NEO | CDO | HDO2 | 109.3° | 109.6° |
| CDO | NEO | HEO1 | 109.5° | 118.2° |
| CDO | NEO | HEO2 | 109.5° | 118.2° |
| HDO1 | CDO | HDO2 | 109.8° | 107.2° |
| HEO1 | NEO | HEO2 | 109.5° | 122.2° |
| O | C | OH | 90.0° | 121.9° |
| C | OH | HXT | 90.0° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CO | CAO | NO | CBO | 175.6° | 123.3° |
| CO | CAO | NO | C | 124.9° | 118.9° |
| CO | CAO | CBO | C | 116.3° | 123.9° |
| CAO | CO | F1 | F2 | 90.0° | 119.8° |
| CAO | CO | F1 | HCO1 | 180.0° | 124.5° |
| CAO | CO | F2 | HCO1 | 180.0° | 124.2° |
| CO | CAO | NO | HNO1 | 8.6° | 174.3° |
| CO | CAO | NO | HNO2 | 128.6° | 19.1° |
| CO | CAO | CBO | CGO | 29.4° | 178.3° |
| CO | CAO | CBO | HBO1 | 142.5° | 56.1° |
| CO | CAO | CBO | HBO2 | 90.6° | 58.7° |
| CO | CAO | C | O | 90.0° | 114.7° |
| CO | CAO | C | OH | 90.0° | 66.4° |
| NO | CAO | CBO | C | 68.3° | 116.3° |
| NO | CAO | CO | F1 | 101.8° | 174.7° |
| NO | CAO | CO | F2 | 101.8° | 57.2° |
| NO | CAO | CO | HCO1 | 78.2° | 63.8° |
| CAO | NO | HNO1 | HNO2 | 120.0° | 165.8° |
| NO | CAO | CBO | CGO | 155.2° | 58.6° |
| NO | CAO | CBO | HBO1 | 42.0° | 63.7° |
| NO | CAO | CBO | HBO2 | 84.8° | 178.4° |
| NO | CAO | C | O | 90.0° | 1.9° |
| NO | CAO | C | OH | 90.0° | 177.1° |
| CBO | CAO | CO | F1 | 82.9° | 64.3° |
| CBO | CAO | CO | F2 | 82.9° | 178.1° |
| CBO | CAO | CO | HCO1 | 97.1° | 57.1° |
| CBO | CAO | NO | HNO1 | 167.0° | 51.0° |
| CBO | CAO | NO | HNO2 | 47.0° | 142.4° |
| CAO | CBO | CGO | HBO1 | 113.1° | 122.9° |
| CAO | CBO | CGO | HBO2 | 120.0° | 122.6° |
| CAO | CBO | HBO1 | HBO2 | 116.1° | 116.7° |
| CAO | CBO | CGO | CDO | 161.2° | 177.1° |
| CAO | CBO | CGO | HGO1 | 79.9° | 54.3° |
| CAO | CBO | CGO | HGO2 | 41.2° | 62.9° |
| CBO | CAO | C | O | 90.0° | 120.0° |
| CBO | CAO | C | OH | 90.0° | 59.0° |
| C | CAO | CO | F1 | 0.0° | 58.6° |
| C | CAO | CO | F2 | 0.0° | 58.9° |
| C | CAO | CO | HCO1 | 180.0° | 179.9° |
| C | CAO | NO | HNO1 | 133.5° | 66.8° |
| C | CAO | NO | HNO2 | 106.5° | 99.8° |
| C | CAO | CBO | CGO | 86.9° | 57.8° |
| C | CAO | CBO | HBO1 | 26.2° | 180.0° |
| C | CAO | CBO | HBO2 | 153.1° | 65.3° |
| CAO | C | O | OH | 90.0° | 178.9° |
| CAO | C | OH | HXT | 90.0° | 179.0° |
| F1 | CO | F2 | HCO1 | 90.0° | 115.8° |
| CGO | CBO | HBO1 | HBO2 | 116.1° | 117.1° |
| CBO | CGO | CDO | HGO1 | 118.9° | 123.4° |
| CBO | CGO | CDO | HGO2 | 120.0° | 121.1° |
| CBO | CGO | HGO1 | HGO2 | 119.3° | 118.9° |
| CBO | CGO | CDO | NEO | 154.4° | 180.0° |
| CBO | CGO | CDO | HDO1 | 85.8° | 60.0° |
| CBO | CGO | CDO | HDO2 | 34.4° | 57.3° |
| HBO1 | CBO | CGO | CDO | 48.1° | 60.0° |
| HBO1 | CBO | CGO | HGO1 | 167.0° | 177.2° |
| HBO1 | CBO | CGO | HGO2 | 71.9° | 59.9° |
| HBO2 | CBO | CGO | CDO | 78.8° | 54.5° |
| HBO2 | CBO | CGO | HGO1 | 40.1° | 68.3° |
| HBO2 | CBO | CGO | HGO2 | 161.2° | 174.5° |
| CDO | CGO | HGO1 | HGO2 | 119.3° | 115.9° |
| CGO | CDO | NEO | HDO1 | 119.8° | 120.2° |
| CGO | CDO | NEO | HDO2 | 120.0° | 123.0° |
| CGO | CDO | HDO1 | HDO2 | 119.9° | 119.2° |
| CGO | CDO | NEO | HEO1 | 57.5° | 50.8° |
| CGO | CDO | NEO | HEO2 | 62.5° | 142.6° |
| HGO1 | CGO | CDO | NEO | 35.5° | 56.6° |
| HGO1 | CGO | CDO | HDO1 | 155.3° | 176.6° |
| HGO1 | CGO | CDO | HDO2 | 84.5° | 66.1° |
| HGO2 | CGO | CDO | NEO | 85.6° | 58.9° |
| HGO2 | CGO | CDO | HDO1 | 34.2° | 61.1° |
| HGO2 | CGO | CDO | HDO2 | 154.4° | 178.4° |
| NEO | CDO | HDO1 | HDO2 | 119.9° | 118.3° |
| CDO | NEO | HEO1 | HEO2 | 120.0° | 166.0° |
| HDO1 | CDO | NEO | HEO1 | 177.3° | 69.5° |
| HDO1 | CDO | NEO | HEO2 | 57.3° | 97.1° |
| HDO2 | CDO | NEO | HEO1 | 62.5° | 173.8° |
| HDO2 | CDO | NEO | HEO2 | 177.5° | 19.6° |
| O | C | OH | HXT | 90.0° | 0.0° |
