OPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | OM | doub | 1.21Å | 1.24Å | |
| CL | CN | sing | 1.51Å | 1.54Å | |
| CL | HL | sing | 1.08Å | 1.10Å | |
| CN | CO | sing | 1.53Å | 1.52Å | |
| CN | HN1 | sing | 1.09Å | 1.12Å | |
| CN | HN2 | sing | 1.09Å | 1.11Å | |
| CO | SR | sing | 1.81Å | 1.82Å | |
| CO | HO1 | sing | 1.09Å | 1.11Å | |
| CO | HO2 | sing | 1.09Å | 1.12Å | |
| SR | CS | sing | 1.71Å | 1.75Å | |
| CS | OT | doub | 1.21Å | 1.24Å | |
| CS | CU | sing | 1.51Å | 1.54Å | |
| CU | CV | sing | 1.53Å | 1.56Å | |
| CU | HU1 | sing | 1.09Å | 1.12Å | |
| CU | HU2 | sing | 1.09Å | 1.12Å | |
| CV | SW | sing | 1.81Å | 1.82Å | |
| CV | HV1 | sing | 1.09Å | 1.12Å | |
| CV | HV2 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OM | CL | CN | 122.2° | 120.0° |
| OM | CL | HL | 107.9° | 120.0° |
| CN | CL | HL | 129.9° | 120.1° |
| CL | CN | CO | 114.0° | 109.4° |
| CL | CN | HN1 | 110.6° | 109.5° |
| CL | CN | HN2 | 110.6° | 109.4° |
| CO | CN | HN1 | 110.5° | 109.5° |
| CO | CN | HN2 | 110.5° | 109.5° |
| CN | CO | SR | 111.8° | 109.4° |
| CN | CO | HO1 | 111.4° | 109.5° |
| CN | CO | HO2 | 111.4° | 109.4° |
| HN1 | CN | HN2 | 99.7° | 109.5° |
| SR | CO | HO1 | 111.4° | 109.5° |
| SR | CO | HO2 | 111.3° | 109.5° |
| CO | SR | CS | 101.7° | 100.0° |
| HO1 | CO | HO2 | 99.0° | 109.5° |
| SR | CS | OT | 119.9° | 120.0° |
| SR | CS | CU | 118.6° | 120.0° |
| OT | CS | CU | 121.5° | 120.0° |
| CS | CU | CV | 113.9° | 109.5° |
| CS | CU | HU1 | 110.5° | 109.4° |
| CS | CU | HU2 | 110.6° | 109.4° |
| CV | CU | HU1 | 110.6° | 109.5° |
| CV | CU | HU2 | 110.6° | 109.5° |
| CU | CV | SW | 114.0° | 109.4° |
| CU | CV | HV1 | 110.5° | 109.5° |
| CU | CV | HV2 | 110.5° | 109.5° |
| HU1 | CU | HU2 | 99.7° | 109.5° |
| SW | CV | HV1 | 110.6° | 109.5° |
| SW | CV | HV2 | 110.6° | 109.5° |
| HV1 | CV | HV2 | 99.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OM | CL | CN | HL | 180.0° | 180.0° |
| OM | CL | CN | CO | 19.4° | 125.0° |
| OM | CL | CN | HN1 | 105.8° | 5.0° |
| OM | CL | CN | HN2 | 144.7° | 115.0° |
| CL | CN | CO | HN1 | 125.3° | 120.0° |
| CL | CN | CO | HN2 | 125.3° | 120.0° |
| CL | CN | HN1 | HN2 | 116.5° | 120.0° |
| CL | CN | CO | SR | 82.1° | 180.0° |
| CL | CN | CO | HO1 | 43.2° | 60.0° |
| CL | CN | CO | HO2 | 152.7° | 60.0° |
| HL | CL | CN | CO | 160.6° | 55.0° |
| HL | CL | CN | HN1 | 74.2° | 175.0° |
| HL | CL | CN | HN2 | 35.4° | 64.9° |
| CO | CN | HN1 | HN2 | 116.4° | 120.0° |
| CN | CO | SR | HO1 | 125.3° | 120.0° |
| CN | CO | SR | HO2 | 125.3° | 119.9° |
| CN | CO | HO1 | HO2 | 117.2° | 120.0° |
| CN | CO | SR | CS | 129.9° | 180.0° |
| HN1 | CN | CO | SR | 152.7° | 60.0° |
| HN1 | CN | CO | HO1 | 82.0° | NaN° |
| HN1 | CN | CO | HO2 | 27.4° | 60.0° |
| HN2 | CN | CO | SR | 43.2° | 60.0° |
| HN2 | CN | CO | HO1 | 168.5° | 60.0° |
| HN2 | CN | CO | HO2 | 82.0° | 180.0° |
| SR | CO | HO1 | HO2 | 117.2° | 120.1° |
| CO | SR | CS | OT | 11.5° | 0.0° |
| CO | SR | CS | CU | 169.9° | 180.0° |
| HO1 | CO | SR | CS | 4.6° | 60.0° |
| HO2 | CO | SR | CS | 104.8° | 60.1° |
| SR | CS | OT | CU | 178.6° | 180.0° |
| SR | CS | CU | CV | 125.3° | 180.0° |
| SR | CS | CU | HU1 | 109.5° | 60.0° |
| SR | CS | CU | HU2 | 0.0° | 60.0° |
| OT | CS | CU | CV | 56.1° | 0.0° |
| OT | CS | CU | HU1 | 69.1° | 120.0° |
| OT | CS | CU | HU2 | 178.6° | 120.0° |
| CS | CU | CV | HU1 | 125.2° | 120.0° |
| CS | CU | CV | HU2 | 125.3° | 119.9° |
| CS | CU | HU1 | HU2 | 116.4° | 120.0° |
| CS | CU | CV | SW | 54.6° | 180.0° |
| CS | CU | CV | HV1 | 70.6° | 60.0° |
| CS | CU | CV | HV2 | 179.9° | 60.1° |
| CV | CU | HU1 | HU2 | 116.5° | 120.1° |
| CU | CV | SW | HV1 | 125.3° | 120.0° |
| CU | CV | SW | HV2 | 125.3° | 120.0° |
| CU | CV | HV1 | HV2 | 116.4° | 120.0° |
| HU1 | CU | CV | SW | 179.9° | 60.1° |
| HU1 | CU | CV | HV1 | 54.6° | 179.9° |
| HU1 | CU | CV | HV2 | 54.8° | 59.9° |
| HU2 | CU | CV | SW | 70.7° | 60.0° |
| HU2 | CU | CV | HV1 | 164.1° | 60.0° |
| HU2 | CU | CV | HV2 | 54.6° | 180.0° |
| SW | CV | HV1 | HV2 | 116.5° | 120.0° |
