| elname | Name of chemical element |
| el_number | Number of the element in the Periodic Table |
| neighbor | Positions (from 0) of the neighbors in the inp_ATOM array |
| orig_at_number | Original atom number |
| orig_compt_at_numb | Original atom number within the component before terminal H removal |
| bond_stereo | Bond stereo information (1=Up,4=Either,6=Down; this atom is at the pointing wedge, negative => on the opposite side; 3=Either double bond) |
| bond_type | Bond type (1..4; 4="aromatic", should be discouraged on input) |
| valence | Valence (for most chemists, it is coordination number, CN; number of bonds = number of neighbors) |
| chem_bonds_valence | Chemical bonds valence (for most chemists, it is what usually called valence; sum of bond types (type 4 needs special treatment)) |
| num_H | Number of implicit hydrogens, including D and T |
| num_iso_H | Number of implicit 1H, 2H(D), 3H(T) < 16 |
| iso_atw_diff | Isotopic atomic weight difference (=0 => natural isotopic abundances; >0 => (mass) - (mass of the most abundant isotope) + 1; <0 => (mass) - (mass of the most abundant isotope)) |
| charge | Charge |
| radical | Radical type (RADICAL_SINGLET, RADICAL_DOUBLET, or RADICAL_TRIPLET) |
| bAmbiguousStereo | Flag indicating ambiguous stereochemistry |
| cFlags | Additional flags (e.g., AT_FLAG_ISO_H_POINT) |
| at_type | Atom type (ATT_NONE, ATT_ACIDIC, etc.) |
| component | Number of the structure component > 0 |
| endpoint | ID of a tautomeric group |
| c_point | ID of a positive charge group |
| x,y,z | 3D coordinates |
| bUsed0DParity | Bit flags for 0D parities (bit=1 => stereobond; bit=2 => stereocenter) |
| p_parity | 0D tetrahedral parity |
| p_orig_at_num | Original atom numbers of neighbors for tetrahedral stereochemistry |
| sb_ord | Stereo bond/neighbor ordering number, starts from 0 |
| sn_ord | Ord. num. of the neighbor adjacent to the SB; starts from 0; -1 means removed explicit H |
| sb_parity | Stereo bond parities |
| sn_orig_at_num | Original atom numbers of neighbors for stereobonds |
| bCutVertex | Flag indicating if the atom is a cut vertex (part of ring system analysis) |
| nRingSystem | Ring system number (part of ring system analysis) |
| nNumAtInRingSystem | Number of atoms in the ring system (part of ring system analysis) |
| nBlockSystem | Block system number (part of ring system analysis) |
| nDistanceFromTerminal | Distance from terminal atom or ring system (terminal atom or ring system has 1, next has 2, etc.) |
Collaboration diagram for tagInputAtom:
1.9.8 