atom reference data equivalent to cns/xplor parameters table REF_UNIT table REF_UNIT_CONVERSION table REF_ELEMENT table REF_LIB_SCAT table REF_LIB_DISP table REF_LIB_REF table REF_LIB_ATOM_TYPE table REF_ATOM_ENERGY_TYPE table REF_LIB_BOND table REF_LIB_ANGLE table REF_LIB_IMPROPER table REF_LIB_NONBONDED table REF_LIB_HBOND table REF_LIB_VDW table REF_LIB_TORS table REF_CSSR_REFERENCE table REF_CSSR_REF_COMP
create table REF_UNIT ( RU_ID number(10,0) not null NAME varchar2(255) not null, DETAILS varchar2(240) not null ) ;
create table REF_UNIT_CONVERSION ( RUC_ID number(10,0) not null, FACTOR float(27) not null, OPERATOR varchar2(1) not null, FROM_UNIT_ID number(10,0) not null, TO_UNIT_ID number(10,0) not null ) ;
create table REF_ELEMENT ( RE_ID number(10,0) not null, NAME varchar2(255) not null, SYMBOL varchar2(255) not null, MASS float(27) not null, FORMULA_SEQ number(38) null, ATOMIC_RADIUS float(27) null, COVALENT_RADIUS float(27) null, ATOMIC_NUMBER number(38) null ) ;
create table REF_LIB_SCAT ( RLS1_ID number(10,0) not null, ELEMENT_SYMBOL varchar2(2) not null, ATOM_TYPE varchar2(10) not null, CROMER_MANN_A1 number(8,0) null, CROMER_MANN_A2 number(8,0) null, CROMER_MANN_A3 number(8,0) null, CROMER_MANN_A4 number(8,0) null, CROMER_MANN_B2 number(8,0) null, CROMER_MANN_B3 number(8,0) null, CROMER_MANN_B4 number(8,0) null, CROMER_MANN_B1 number(8,0) null, CROMER_MANN_C number(8,0) null, VERSUS_STOL_LIST number(8,0) null, SOURCE number(8,0) null, LENGTH_NEUTRON number(8,0) null ) ;
create table REF_LIB_DISP ( RLD_ID number(10,0) not null, WAVELENGTH number(8,0) not null, ELEMENT_SYMBOL varchar2(2) not null, ATOM_TYPE varchar2(10) not null, DISPERSION_IMAG number(8,0) null, DISPERSION_REAL number(8,0) null, SOURCE number(8,0) null ) ;
create table REF_LIB_REF ( RLR_ID number(10,0) not null, NAME varchar2(255) not null, DETAILS varchar2(2000) null, VERSION varchar2(255) null ) ;
create table REF_LIB_ATOM_TYPE ( RLAT_ID number(10,0) not null, LIB_REF_ID number(10,0) not null, ELEMENT_ID number(10,0) not null, NAME varchar2(8) not null, MASS float(27) not null, VDW_RADIUS float(27) null, VDWH_RADIUS float(27) null, METAL_BONDING_RADIUS float(27) null, PARTIAL_CHARGE float(27) null, HB_TYPE varchar2(1) null, ALT_NAME varchar2(8) null, DETAILS varchar2(240) null ) ;
create table REF_ATOM_ENERGY_TYPE ( RAET_ID number(10,0) not null, RLAT_RLAT_ID number(10,0) not null, SCA_SCA_ID number(10,0) not null, PARTIAL_CHARGE float(27) null ) ;
create table REF_LIB_BOND ( RLB_ID number(10,0) not null, LIB_REF_ID number(10,0) not null, ATOM_ID_1 number(10,0) not null, ATOM_ID_2 number(10,0) not null, VALUE_DIST float(27) not null, VALUE_DIST_ESD float(27) null, CONST float(27) null, ENERGY float(27) null, DETAILS varchar2(240) null ) ;
create table REF_LIB_ANGLE ( RLA1_ID number(10,0) not null, ATOM_ID_3 number(10,0) not null, ATOM_ID_1 number(10,0) not null, ATOM_ID_2 number(10,0) not null, VALUE_ANGLE float(27) not null, VALUE_ANGLE_ESD float(27) null, CONST float(27) null, ENERGY float(27) null, DETAILS varchar2(240) null ) ;
create table REF_LIB_IMPROPER ( RLI_ID number(10,0) not null, ATOM_ID_2 number(10,0) not null, ATOM_ID_3 number(10,0) not null, VALUE_ANGLE float(27) not null, IMPROPER_TYPE char(6) not null, ATOM_ID_1 number(10,0) null, ATOM_ID_4 number(10,0) null, ENERGY float(27) null, DETAILS varchar2(240) null ) ;
create table REF_LIB_NONBONDED ( RLN_ID number(10,0) not null, ATOM_ID number(10,0) not null, EPSILON float(27) not null, EPS_1_4 float(27) not null, R_MIN_HALF float(27) not null, R_MIN_HALF_1_4 float(27) not null, DETAILS varchar2(240) null ) ;
create table REF_LIB_HBOND ( RLH_ID number(10,0) not null, ATOM_ID_DONOR number(10,0) not null, ATOM_ID_ACCEPTOR number(10,0) not null, VALUE_DIST float(27) not null, ENERGY_MIN float(27) null, DETAILS varchar2(240) null ) ;
create table REF_LIB_VDW ( RLV_ID number(10,0) not null, ATOM_ID_DONOR number(10,0) not null, ATOM_ID_ACCEPTOR number(10,0) not null, VALUE_RADIUS_MIN float(27) not null, VDW_H_FLAG char(1) null, ENERGY_MIN float(27) null, DETAILS varchar2(240) null ) ;
create table REF_LIB_TORS ( RLT_ID number(10,0) not null, ATOM_ID_2 number(10,0) not null, ATOM_ID_3 number(10,0) not null, VALUE_ANGLE float(27) not null, PERIOD number(38) not null, ATOM_ID_1 number(10,0) null, VALUE_ANGLE_ESD float(27) null, ATOM_ID_4 number(10,0) null, CONST float(27) null, ENERGY float(27) null, DETAILS varchar2(240) null ) ;
create table REF_CSSR_REFERENCE ( RCR1_ID number(10,0) not null, CSSR_ID varchar2(255) not null, CCDC_ID varchar2(255) not null, REFERENCE varchar2(2000) null ) ;
create table REF_CSSR_REF_COMP ( RCRC_ID number(10,0) not null, SCC_SCC_ID number(10,0) not null, RCR1_RCR1_ID number(10,0) not null ) ;
alter table REF_UNIT add (constraint RU_PK primary key (RU_ID));
alter table REF_UNIT_CONVERSION add (constraint RUC_PK primary key (RUC_ID));
alter table REF_UNIT_CONVERSION add ( constraint RUC_RUC1_UK unique (TO_UNIT_ID, FROM_UNIT_ID));
alter table REF_UNIT_CONVERSION add (constraint AVCON_1623473_OPERA_000 check (OPERATOR IN ('/', '*')));
alter table REF_UNIT_CONVERSION add constraint RUC_RU_FK foreign key (FROM_UNIT_ID) references REF_UNIT (RU_ID) on delete cascade add constraint RUC_RU_OPERATES_TO_PRODUCE_FK foreign key (TO_UNIT_ID) references REF_UNIT (RU_ID) on delete cascade ;
alter table REF_ELEMENT add (constraint RE_PK primary key (RE_ID));
alter table REF_ELEMENT add ( constraint RE_RE1_UK unique (SYMBOL)) alter table REF_LIB_SCAT add (constraint RLS1_PK primary key (RLS1_ID));
alter table REF_LIB_SCAT add ( constraint RLS1_RLS11_UK unique (ATOM_TYPE));
alter table REF_LIB_DISP add (constraint RLD_PK primary key (RLD_ID));
alter table REF_LIB_REF add (constraint RLR_PK primary key (RLR_ID));
alter table REF_LIB_REF add ( constraint RLR_RLR1_UK unique (NAME, VERSION));
alter table REF_LIB_ATOM_TYPE add (constraint RLAT_PK primary key (RLAT_ID));
alter table REF_LIB_ATOM_TYPE add ( constraint RLAT_RLAT1_UK unique (LIB_REF_ID, NAME));
alter table REF_LIB_ATOM_TYPE add (constraint AVCON_1607725_HB_TY_000 check (HB_TYPE IN ('B', 'H', 'A', 'D', 'N')));
alter table REF_LIB_ATOM_TYPE add constraint RLAT_RLR_FK foreign key (LIB_REF_ID) references REF_LIB_REF (RLR_ID) on delete cascade add constraint RLAT_RE_FK foreign key (ELEMENT_ID) references REF_ELEMENT (RE_ID) on delete cascade;
alter table REF_LIB_HBOND add constraint RLH_RLAT_ACCEPTOR_FK foreign key (ATOM_ID_ACCEPTOR) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLH_RLAT_FK foreign key (ATOM_ID_DONOR) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade;
alter table REF_LIB_BOND add (constraint RLB_PK primary key (RLB_ID));
alter table REF_LIB_BOND add ( constraint RLB_RLB1_UK unique (ATOM_ID_1, ATOM_ID_2, LIB_REF_ID));
alter table REF_LIB_BOND add constraint RLB_RLAT_1_FK foreign key (ATOM_ID_1) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLB_RLAT_FK foreign key (ATOM_ID_2) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLB_RLR_FK foreign key (LIB_REF_ID) references REF_LIB_REF (RLR_ID) on delete cascade;
alter table REF_LIB_ANGLE add (constraint RLA1_PK primary key (RLA1_ID));
alter table REF_LIB_ANGLE add ( constraint RLA1_RLA11_UK unique (ATOM_ID_1, ATOM_ID_2, ATOM_ID_3));
alter table REF_LIB_ANGLE add constraint RLA1_RLAT_1_FK foreign key (ATOM_ID_1) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLA1_RLAT_2_FK foreign key (ATOM_ID_2) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLA1_RLAT_FK foreign key (ATOM_ID_3) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade;
alter table REF_LIB_IMPROPER add (constraint RLI_PK primary key (RLI_ID));
alter table REF_LIB_IMPROPER add (constraint AVCON_1607729_IMPRO_000 check (IMPROPER_TYPE IN ('CHIRAL', 'PLANE')));
alter table REF_LIB_IMPROPER add constraint RLI_RLAT_FK foreign key (ATOM_ID_3) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLI_RLAT_4_FK foreign key (ATOM_ID_2) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLI_RLAT_2_FK foreign key (ATOM_ID_1) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLI_RLAT_3_FK foreign key (ATOM_ID_4) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade;
alter table REF_LIB_NONBONDED add (constraint RLN_PK primary key (RLN_ID));
alter table REF_LIB_NONBONDED add ( constraint RLN_RLN1_UK unique (ATOM_ID));
alter table REF_LIB_NONBONDED add constraint RLN_RLAT_FK foreign key (ATOM_ID) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade;
alter table REF_LIB_HBOND add (constraint RLH_PK primary key (RLH_ID));
alter table REF_LIB_HBOND add ( constraint RLH_RLH1_UK unique (ATOM_ID_ACCEPTOR, ATOM_ID_DONOR));
alter table REF_LIB_VDW add (constraint RLV_PK primary key (RLV_ID));
alter table REF_LIB_VDW add (constraint AVCON_1612292_VDW_H_000 check (VDW_H_FLAG IN ('Y', 'N')));
alter table REF_LIB_VDW add constraint RLV_RLAT_FK foreign key (ATOM_ID_DONOR) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLV_RLAT_ACCEPTOR_FK foreign key (ATOM_ID_ACCEPTOR) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade;
alter table REF_LIB_TORS add (constraint RLT_PK primary key (RLT_ID));
alter table REF_LIB_TORS add constraint RLT_RLAT_FK foreign key (ATOM_ID_2) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLT_RLAT_1_FK foreign key (ATOM_ID_1) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLT_RLAT_3_FK foreign key (ATOM_ID_3) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade add constraint RLT_RLAT_4_FK foreign key (ATOM_ID_4) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade;
alter table REF_ATOM_ENERGY_TYPE add (constraint RAET_PK primary key (RAET_ID)) alter table REF_ATOM_ENERGY_TYPE add ( constraint RAET_RAET1_UK unique (RLAT_RLAT_ID ,SCA_SCA_ID)) alter table REF_ATOM_ENERGY_TYPE add constraint RAET_SCA_FK foreign key (SCA_SCA_ID) references REF_CHEM_ATOM (SCA_ID) on delete cascade add constraint RAET_RLAT_FK foreign key (RLAT_RLAT_ID) references REF_LIB_ATOM_TYPE (RLAT_ID) on delete cascade alter table REF_CSSR_REFERENCE add (constraint RCR1_PK primary key (RCR1_ID)) alter table REF_CSSR_REFERENCE add ( constraint RCR1_RCR11_UK unique (CSSR_ID)) alter table REF_CSSR_REFERENCE add ( constraint RCR1_RCR12_UK unique (CCDC_ID)) alter table REF_CSSR_REF_COMP add (constraint RCRC_PK primary key (RCRC_ID)) alter table REF_CSSR_REF_COMP add constraint RCRC_SCC_FK foreign key (SCC_SCC_ID) references REF_CHEM_COMP (SCC_ID) on delete cascade add constraint RCRC_RCR1_FK foreign key (RCR1_RCR1_ID) references REF_CSSR_REFERENCE (RCR1_ID) on delete cascade