| A. 1. Atomtypen für Kohlenstoff , Sauerstoff und Vanadium im ESFF (Datei: esff.frc). | ||||
| Atomtyp | Atommasse | Element | maximale Bindungszahl | Beschreibung |
| c | 12.011 | C | 10 | generic sp3 carbon |
| c' | 12.011 | C | 10 | carbon in carbonyl (C=O) group |
| c+ | 12.011 | C | 10 | carbon in guanidinium group |
| c- | 12.011 | C | 10 | carbon in charged carboxylate |
| c1 | 12.011 | C | 10 | sp3 carbon with 1 H 3 heavies |
| c2 | 12.011 | C | 10 | sp3 carbon with 2 H's, 2 heavy's |
| c3 | 12.011 | C | 10 | sp3 carbon with 3 H's 1 heavy |
| c5 | 12.011 | C | 10 | sp2 aromatic carbon in 5-membered ring |
| c5p | 12.011 | C | 10 | Sp2 aromatic carbon in 5-membered big pi ring |
| c= | 12.011 | C | 10 | generic sp2 carbon |
| cg | 12.011 | C | 10 | sp3 alpha Carbon in glycine |
| ci | 12.011 | C | 10 | carbon in charged imidazole ring |
| cp | 12.011 | C | 10 | sp2 aromatic carbon with partial double bond |
| ct | 12.011 | C | 10 | sp carbon involved in a triple bond |
| ct3 | 12.011 | C | 10 | sp carbon involved in CO |
| o | 15.994 | O | 10 | generic sp3 oxygen in alcohol, ether, or acid group |
| o' | 15.994 | O | 10 | oxygen having a single double bond |
| o* | 15.994 | O | 10 | oxygen in water |
| om | 15.994 | O | 10 | oxygen bonded to 3 metal atoms |
| o- | 15.994 | O | 10 | double bonded oxygen in charged carboxylate COO- |
| o1 | 15.994 | O | 10 | oxygen bonded to oxygen |
| oa | 15.994 | O | 10 | sp3 oxygen in ester or acid |
| oc | 15.994 | O | 10 | sp3 oxygen in ether or acetals |
| oh | 15.994 | O | 10 | oxygen bonded to hydrogen |
| op | 15.994 | O | 10 | sp2 aromatic in 5 membered ring |
| ot | 15.994 | O | 10 | oxygen with hybridization sp |
| Va+ | 50.9415 | V | 10 | vanadium 1 free ion |
| Va+2 | 50.9415 | V | 10 | vanadium 2 free ion |
| Va+3 | 50.9415 | V | 10 | vanadium 3 free ion |
| Va006 | 50.9415 | V | 10 | vanadium with oxidation No. 0, 6 coordinations |
| Va006o | 50.9415 | V | 10 | vanadium with oxidation No. 0, 6 coordinations, Oh symmetry |
| Va00d | 50.9415 | V | 10 | vanadium with oxidation No. 0, 2 coordinations, Dip symmetry |
| Va015s | 50.9415 | V | 10 | vanadium with oxidation No. 1, 5 coordinations, D4h symmetry |
| Va015t | 50.9415 | V | 10 | vanadium with oxidation No. 1, 5 coordinations, D3h symmetry |
| Va016 | 50.9415 | V | 10 | vanadium with oxidation No. 1, 6 coordinations |
| Va016o | 50.9415 | V | 10 | vanadium with oxidation No. 1, 6 coordinations, Oh symmetry |
| Va026 | 50.9415 | V | 10 | vanadium with oxidation No. 2, 6 coordinations |
| Va026o | 50.9415 | V | 10 | vanadium with oxidation No. 2, 6 coordinations, Oh symmetry |
| Va02d | 50.9415 | V | 10 | vanadium with 2 coordinations, Dip symmetry |
| Va033 | 50.9415 | V | 10 | vanadium with oxidation No. 3, 3 coordinations, D3h symmetry |
| Va034 | 50.9415 | V | 10 | vanadium with oxidation No. 3, 4 coordinations, Td symmetry |
| Va035s | 50.9415 | V | 10 | vanadium with oxidation No. 3, 5 coordinations, D4h symmetry |
| Va035t | 50.9415 | V | 10 | vanadium with oxidation No. 3, 5 coordinations, D3h symmetry |
| Va042 | 50.9415 | V | 10 | vanadium with 2 coordinations |
| Va042t | 50.9415 | V | 10 | vanadium with 2 coordinations, Dih symmetry |
| Va043 | 50.9415 | V | 10 | vanadium with 3 coordinations |
| Va044 | 50.9415 | V | 10 | vanadium with 4 coordinations, Td symmetry |
| Va044l | 50.9415 | V | 10 | vanadium with 4 coordinations, C2v symmetry |
| Va044s | 50.9415 | V | 10 | vanadium with 4 coordinations, D4h symmetry |
| Va045 | 50.9415 | V | 10 | vanadium with 5 coordinations |
| Va045s | 50.9415 | V | 10 | vanadium with 5 coordinations, D4h symmetry |
| Va045t | 50.9415 | V | 10 | vanadium with 5 coordinations, D3h symmetry |
| Va046 | 50.9415 | V | 10 | vanadium with 6 coordinations |
| Va046o | 50.9415 | V | 10 | vanadium with 6 coordinations, Oh symmetry |
| Va047l | 50.9415 | V | 10 | vanadium with 7 coordinations, C2v symmetry |
| Va047p | 50.9415 | V | 10 | vanadium with 7 coordinations, D5h symmetry |
| Va048h | 50.9415 | V | 10 | vanadium with 8 coordinations, D2h or D3h symmetry |
| Va054 | 50.9415 | V | 10 | vanadium with oxidation No. 5, 4 coordinations, Td symmetry |
| Va055s | 50.9415 | V | 10 | vanadium with oxidation No. 5, 5 coordinations, D4h symmetry |
| Va055t | 50.9415 | V | 10 | vanadium with oxidation No. 5, 5 coordinations, D3h symmetry |
| Va056 | 50.9415 | V | 10 | vanadium with oxidation No. 5, 6 coordinations |
| Va056o | 50.9415 | V | 10 | vanadium with oxidation No. 5, 6 coordinations, Oh symmetry |
| Va057p | 50.9415 | V | 10 | vanadium with oxidation No. 5, 7 coordinations, D5h symmetry |