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The bond angle for water is 104.5°. Valence shell electron pair repulsion (VSEPR) theory (/ ˈvɛspər, vəˈsɛpər / VESP-ər, [1]: 410 və-SEP-ər[2]) is a model used in chemistry to predict the geometry of individual molecules from the number of electron pairs surrounding their central atoms. [3] It is also named the Gillespie-Nyholm ...
Molecular geometry. Geometry of the water molecule with values for O-H bond length and for H-O-H bond angle between two bonds. Molecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other ...
Chemical structure. A chemical structure of a molecule is a spatial arrangement of its atoms and their chemical bonds. Its determination includes a chemist 's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of ...
SMILES generation algorithm for ciprofloxacin: break cycles, then write as branches off a main backbone. The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors ...
Molecular structure generation is a branch of graph generation problems. Molecular structures are graphs with chemical constraints such as valences, bond multiplicity and fragments. These generators are the core of CASE systems. In a generator, the molecular formula is the basic input.
Skeletal formula. The skeletal formula, line-angle formula, bond-line formula or shorthand formula of an organic compound is a type of molecular structural formula that serves as a shorthand representation of a molecule 's bonding and some details of its molecular geometry. A skeletal formula shows the skeletal structure or skeleton of a ...
XYZ file format. The XYZ file format is a chemical file format. There is no formal standard and several variations exist, but a typical XYZ format specifies the molecule geometry by giving the number of atoms with Cartesian coordinates that will be read on the first line, a comment on the second, and the lines of atomic coordinates in the ...
Ball-and-stick model. In chemistry, the ball-and-stick model is a molecular model of a chemical substance which displays both the three-dimensional position of the atoms and the bonds between them. [1] The atoms are typically represented by spheres, connected by rods which represent the bonds. Double and triple bonds are usually represented by ...