OCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| CAX | CAY | sing | 1.53Å | 1.53Å | |
| CAX | CAZ | sing | 1.53Å | 1.54Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å | |
| CAX | HAXA | sing | 1.09Å | 1.10Å | |
| CAY | CBA | sing | 1.53Å | 1.53Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| CAY | HAYA | sing | 1.09Å | 1.10Å | |
| CAZ | CBN | sing | 1.53Å | 1.53Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| CAZ | HAZA | sing | 1.09Å | 1.10Å | |
| CBA | CBO | sing | 1.53Å | 1.54Å | |
| CBA | HBA | sing | 1.09Å | 1.10Å | |
| CBA | HBAA | sing | 1.09Å | 1.10Å | |
| CBN | C | sing | 1.51Å | 1.53Å | |
| CBN | HBN | sing | 1.09Å | 1.10Å | |
| CBN | HBNA | sing | 1.09Å | 1.10Å | |
| CBO | C2 | sing | 1.51Å | 1.53Å | |
| CBO | HBO | sing | 1.09Å | 1.10Å | |
| CBO | HBOA | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| C2 | OXT2 | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| OXT2 | HXT2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CBN | 120.1° | 120.1° |
| O | C | OXT | 120.0° | 120.0° |
| O2 | C2 | CBO | 119.1° | 120.1° |
| O2 | C2 | OXT2 | 120.4° | 120.0° |
| CAY | CAX | CAZ | 111.8° | 109.5° |
| CAY | CAX | HAX | 108.7° | 109.5° |
| CAY | CAX | HAXA | 108.7° | 109.5° |
| CAX | CAY | CBA | 110.6° | 109.5° |
| CAX | CAY | HAY | 109.1° | 109.5° |
| CAX | CAY | HAYA | 109.1° | 109.5° |
| CAZ | CAX | HAX | 108.7° | 109.4° |
| CAZ | CAX | HAXA | 108.7° | 109.4° |
| CAX | CAZ | CBN | 108.6° | 109.5° |
| CAX | CAZ | HAZ | 109.8° | 109.5° |
| CAX | CAZ | HAZA | 109.8° | 109.5° |
| HAX | CAX | HAXA | 110.3° | 109.4° |
| CBA | CAY | HAY | 109.1° | 109.4° |
| CBA | CAY | HAYA | 109.1° | 109.4° |
| CAY | CBA | CBO | 112.1° | 109.5° |
| CAY | CBA | HBA | 108.6° | 109.5° |
| CAY | CBA | HBAA | 108.6° | 109.5° |
| HAY | CAY | HAYA | 109.8° | 109.4° |
| CBN | CAZ | HAZ | 109.8° | 109.5° |
| CBN | CAZ | HAZA | 109.8° | 109.5° |
| CAZ | CBN | C | 111.1° | 109.4° |
| CAZ | CBN | HBN | 108.9° | 109.5° |
| CAZ | CBN | HBNA | 108.9° | 109.5° |
| HAZ | CAZ | HAZA | 109.1° | 109.5° |
| CBO | CBA | HBA | 108.6° | 109.5° |
| CBO | CBA | HBAA | 108.6° | 109.5° |
| CBA | CBO | C2 | 108.2° | 109.4° |
| CBA | CBO | HBO | 109.9° | 109.5° |
| CBA | CBO | HBOA | 109.9° | 109.5° |
| HBA | CBA | HBAA | 110.3° | 109.5° |
| C | CBN | HBN | 108.9° | 109.5° |
| C | CBN | HBNA | 108.9° | 109.5° |
| CBN | C | OXT | 119.9° | 120.0° |
| HBN | CBN | HBNA | 110.0° | 109.5° |
| C2 | CBO | HBO | 109.9° | 109.5° |
| C2 | CBO | HBOA | 109.9° | 109.5° |
| CBO | C2 | OXT2 | 120.4° | 120.0° |
| HBO | CBO | HBOA | 109.1° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
| C2 | OXT2 | HXT2 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CBN | CAZ | 47.0° | 0.0° |
| O | C | CBN | OXT | 180.0° | 180.0° |
| O | C | CBN | HBN | 167.0° | 120.0° |
| O | C | CBN | HBNA | 73.0° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| O2 | C2 | CBO | CBA | 7.3° | 0.0° |
| O2 | C2 | CBO | OXT2 | 180.0° | 180.0° |
| O2 | C2 | CBO | HBO | 127.3° | 120.0° |
| O2 | C2 | CBO | HBOA | 112.7° | 120.0° |
| O2 | C2 | OXT2 | HXT2 | 0.0° | 0.0° |
| CAY | CAX | CAZ | HAX | 120.0° | 120.0° |
| CAY | CAX | CAZ | HAXA | 120.0° | 120.0° |
| CAY | CAX | HAX | HAXA | 119.0° | 120.1° |
| CAX | CAY | CBA | HAY | 120.0° | 120.0° |
| CAX | CAY | CBA | HAYA | 120.0° | 120.0° |
| CAX | CAY | HAY | HAYA | 119.5° | 120.1° |
| CAY | CAX | CAZ | CBN | 179.8° | 180.0° |
| CAY | CAX | CAZ | HAZ | 59.8° | 60.0° |
| CAY | CAX | CAZ | HAZA | 60.2° | 60.0° |
| CAX | CAY | CBA | CBO | 70.1° | 180.0° |
| CAX | CAY | CBA | HBA | 49.9° | 60.0° |
| CAX | CAY | CBA | HBAA | 169.9° | 60.0° |
| CAZ | CAX | HAX | HAXA | 119.0° | 119.9° |
| CAZ | CAX | CAY | CBA | 166.1° | 180.0° |
| CAZ | CAX | CAY | HAY | 46.1° | 60.0° |
| CAZ | CAX | CAY | HAYA | 73.9° | 60.0° |
| CAX | CAZ | CBN | HAZ | 120.0° | 120.0° |
| CAX | CAZ | CBN | HAZA | 120.0° | 120.0° |
| CAX | CAZ | HAZ | HAZA | 120.4° | 120.0° |
| CAX | CAZ | CBN | C | 85.7° | 180.0° |
| CAX | CAZ | CBN | HBN | 34.3° | 60.0° |
| CAX | CAZ | CBN | HBNA | 154.4° | 60.0° |
| HAX | CAX | CAY | CBA | 46.1° | 60.0° |
| HAX | CAX | CAY | HAY | 73.9° | 60.0° |
| HAX | CAX | CAY | HAYA | 166.2° | NaN° |
| HAX | CAX | CAZ | CBN | 60.2° | 60.0° |
| HAX | CAX | CAZ | HAZ | 179.8° | 179.9° |
| HAX | CAX | CAZ | HAZA | 59.8° | 60.0° |
| HAXA | CAX | CAY | CBA | 73.9° | 60.0° |
| HAXA | CAX | CAY | HAY | 166.1° | NaN° |
| HAXA | CAX | CAY | HAYA | 46.1° | 60.0° |
| HAXA | CAX | CAZ | CBN | 59.8° | 60.0° |
| HAXA | CAX | CAZ | HAZ | 60.2° | 60.0° |
| HAXA | CAX | CAZ | HAZA | 179.8° | 179.9° |
| CBA | CAY | HAY | HAYA | 119.5° | 119.9° |
| CAY | CBA | CBO | HBA | 120.0° | 120.0° |
| CAY | CBA | CBO | HBAA | 120.0° | 120.0° |
| CAY | CBA | HBA | HBAA | 118.9° | 120.0° |
| CAY | CBA | CBO | C2 | 154.1° | 180.0° |
| CAY | CBA | CBO | HBO | 34.1° | 60.0° |
| CAY | CBA | CBO | HBOA | 85.9° | 60.0° |
| HAY | CAY | CBA | CBO | 169.8° | 60.0° |
| HAY | CAY | CBA | HBA | 70.2° | 179.9° |
| HAY | CAY | CBA | HBAA | 49.8° | 60.0° |
| HAYA | CAY | CBA | CBO | 49.9° | 60.0° |
| HAYA | CAY | CBA | HBA | 169.9° | 60.0° |
| HAYA | CAY | CBA | HBAA | 70.1° | 179.9° |
| CBN | CAZ | HAZ | HAZA | 120.4° | 120.0° |
| CAZ | CBN | C | HBN | 120.0° | 120.0° |
| CAZ | CBN | C | HBNA | 120.0° | 120.0° |
| CAZ | CBN | HBN | HBNA | 119.3° | 120.0° |
| CAZ | CBN | C | OXT | 133.0° | 180.0° |
| HAZ | CAZ | CBN | C | 154.3° | 60.0° |
| HAZ | CAZ | CBN | HBN | 85.7° | 180.0° |
| HAZ | CAZ | CBN | HBNA | 34.4° | 60.0° |
| HAZA | CAZ | CBN | C | 34.4° | 60.0° |
| HAZA | CAZ | CBN | HBN | 154.4° | 60.0° |
| HAZA | CAZ | CBN | HBNA | 85.6° | 180.0° |
| CBO | CBA | HBA | HBAA | 118.9° | 120.0° |
| CBA | CBO | C2 | HBO | 120.0° | 120.0° |
| CBA | CBO | C2 | HBOA | 120.0° | 120.0° |
| CBA | CBO | HBO | HBOA | 120.5° | 120.0° |
| CBA | CBO | C2 | OXT2 | 172.7° | 180.0° |
| HBA | CBA | CBO | C2 | 85.9° | 60.0° |
| HBA | CBA | CBO | HBO | 154.1° | 180.0° |
| HBA | CBA | CBO | HBOA | 34.1° | 60.0° |
| HBAA | CBA | CBO | C2 | 34.1° | 60.0° |
| HBAA | CBA | CBO | HBO | 85.9° | 60.0° |
| HBAA | CBA | CBO | HBOA | 154.1° | 180.0° |
| C | CBN | HBN | HBNA | 119.3° | 120.1° |
| CBN | C | OXT | HXT | 179.9° | 180.0° |
| HBN | CBN | C | OXT | 13.0° | 60.0° |
| HBNA | CBN | C | OXT | 107.0° | 60.0° |
| C2 | CBO | HBO | HBOA | 120.5° | 120.1° |
| CBO | C2 | OXT2 | HXT2 | 180.0° | 180.0° |
| HBO | CBO | C2 | OXT2 | 52.7° | 60.0° |
| HBOA | CBO | C2 | OXT2 | 67.3° | 60.0° |
