Tag category Conformer_stat_list
Key tags (columns):
Tags in table Conformer_stat_list:
| Tag | Description | data type | Mandatory |
|---|---|---|---|
| Both_ensemble_and_rep_conformer | Select this box if your atomic coordinate file contains data for an ensemble of conformers and a representative conformer derived using a method different from that used for the other conformers in the file. An example would be a file that contains an en | yes_no | yes |
| Conf_family_coord_set_ID | Pointer to '_Conformer_family_coord_set.ID' | int | yes |
| Conf_family_coord_set_label | Pointer to a save frame of the category conformer_family_coord_set. | framecode | yes |
| Conformer_calculated_total_num | Enter the total number of conformers that were calculated. | int | yes |
| Conformer_ensemble_only | Check this box if your atomic coordinate file contains data for an ensemble of structures where one structure from the ensemble will be designated as a representative structure. All of the members of the ensemble have been calculated using the same metho | yes_no | yes |
| Conformer_selection_criteria | Give the criteria used to select the conformers that have been deposited from the total number of calculated conformers. | line | yes |
| Conformer_submitted_total_num | Provide the number of conformers deposited. | int | yes |
| Data_file_name | The name of the file submitted with this depostion that contains the quantitative data for this save frame. | line | |
| Details | Text providing additional information regarding the conformer statistics. | text | |
| Entry_ID | Pointer to '_Entry.ID' | code | yes |
| ID | An integer value that uniquely identifies this save frame of conformer statistics from other save frames of this category in an entry. | int | yes |
| Name | A name assigned to the save frame. | line | |
| Original_conformer_stats_file_ID | Local unique identifier assigned to the conformer statistics file submitted by a depositor. | int | |
| Rep_conformer_selection_criteria | Enter the criteria used to select the conformer defined as representative of the conformer family. | text | |
| Representative_conformer | From the deposited family of conformers enter the number or position of the conformer in the family that is representative for the family. | int | yes |
| Representative_conformer_ID | Pointer to '_Representative_conformer.ID' | int | |
| Representative_conformer_label | Pointer to save frame of category 'representative_conformer' | framecode | |
| Representative_conformer_only | Check this box if your atomic coordinate file contains the data for a single structure. | yes_no | yes |
| Sf_category | Category definition for the information content of the save frame | code | yes |
| Sf_framecode | A label for the save frame that describes in very brief terms the information contained in the save frame. | framecode | yes |
| Sf_ID | An interger value that is the unique identifier for the save frame that applies across the archive. This value is not stable and may be reassigned each time the data are loaded into a database system. | int | yes |
| Statistical_struct_param_details | Text providing additional information regarding the reported statistical parameters for the conformer family and representative conformer. | text | |
| Text_data | A set of conformer statistics data formatted as ASCII text. | text | |
| Text_data_format | The data format used to represent the conformer statistical data as ASCII text in the text block that is the value to the '_Conformer_stat_list.Text_data' tag. | line | |