CUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CU | S | sing | 0.00Å | 2.21Å | |
| S | MO | sing | 0.00Å | 2.27Å | |
| MO | OM2 | sing | 0.00Å | 1.89Å | |
| MO | OM1 | doub | 0.00Å | 1.71Å | |
| OM2 | HO2 | sing | 0.00Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CU | S | MO | 113.2° | 90.0° |
| S | MO | OM2 | 95.7° | 90.0° |
| S | MO | OM1 | 107.5° | 90.0° |
| OM2 | MO | OM1 | 105.1° | 90.0° |
| MO | OM2 | HO2 | 95.6° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CU | S | MO | OM2 | 14.1° | 90.0° |
| CU | S | MO | OM1 | 121.9° | 90.0° |
| S | MO | OM2 | OM1 | 109.9° | 90.0° |
| S | MO | OM2 | HO2 | 180.0° | 90.0° |
| OM1 | MO | OM2 | HO2 | 70.2° | 90.0° |
