Cheminformatics, Chemoinformatics, Python, Quantum, Chemistry.
O11 H11 0.9600 C11 O11 1.4000 H11 108.0000 H12 C11 1.1000 O11 112.0000 H11 0.0000 H13 C11 1.1000 O11 112.0000 H11 120.0000 H14 C11 1.1000 O11 111.8699 H11 -120.0000 Now if we take look at the geometry and output to some xyz coordinate: import psi4 psi4.set_memory('1000mb')