Hello phenixbb, i was recently refining a DCT and was a bit puzzled when i got outliers in torsion angles (readout from the final .geo file). The DCT was built in coot (using the ccp4 monomer library) and seems to fit these restraints. A closer look gave me a discrepancy in the torsion angles between the ccp4 (ver 6.3.0) and the corresponding phenix (dev1325) file /usr/local/ccp4-6.3.0/ccp4-6.3.0/lib/data/monomers/d/DCT.cif _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DCT var_1 O3G PG O3B PB -60.011 20.000 1 DCT var_2 PG O3B PB O3A -179.960 20.000 1 DCT var_3 O3B PB O3A PA -179.992 20.000 1 DCT var_4 PB O3A PA "O5'" 179.964 20.000 1 DCT var_5 O3A PA "O5'" "C5'" 179.986 20.000 1 DCT var_6 PA "O5'" "C5'" "C4'" -179.998 20.000 1 DCT var_7 "O5'" "C5'" "C4'" "O4'" 65.696 20.000 3 DCT var_8 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3 DCT var_9 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3 DCT var_10 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1 DCT var_11 "C4'" "O4'" "C1'" N1 -150.000 20.000 1 DCT var_12 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3 DCT var_13 "O4'" "C1'" N1 C6 -121.764 20.000 1 DCT CONST_1 "C1'" N1 C2 N3 180.000 0.000 0 DCT CONST_2 "C1'" N1 C6 C5 180.000 0.000 0 DCT CONST_3 N1 C6 C5 C4 0.000 0.000 0 DCT CONST_4 C6 C5 C4 N3 0.000 0.000 0 DCT CONST_5 C5 C4 N4 HN41 179.773 0.000 0 DCT CONST_6 C5 C4 N3 C2 0.000 0.000 0 DCT CONST_7 C4 N3 C2 O2 180.000 0.000 0 /usr/local/phenix.test/latest/chem_data/mon_lib/d/DCT.cif _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DCT var_3 O1G PG O3B PB 2.570 20.000 1 DCT var_4 PG O3B PB O3A 83.412 20.000 1 DCT var_6 O3B PB O3A PA -132.456 20.000 1 DCT var_7 PB O3A PA O5* -51.566 20.000 1 DCT var_9 O3A PA O5* C5* -166.199 20.000 1 DCT var_10 PA O5* C5* C4* 135.553 20.000 1 DCT var_11 O5* C5* C4* C3* 12.096 20.000 3 DCT var_12 C5* C4* O4* C1* 143.686 20.000 1 DCT var_13 C5* C4* C3* C2* -117.819 20.000 3 DCT var_14 C4* C3* C2* C1* -21.471 20.000 3 DCT var_15 C3* C2* C1* N1 150.776 20.000 3 DCT var_16 C3* C2* C1* O4* 32.781 20.000 3 DCT var_17 C2* C1* N1 C2 121.270 20.000 1 DCT var_18 C2* C1* N1 C6 -65.572 20.000 1 DCT CONST_1 C1* N1 C2 N3 180.000 0.000 0 DCT CONST_2 N1 C2 N3 C4 0.000 0.000 0 DCT CONST_3 C2 N3 C4 C5 0.000 0.000 0 DCT var_19 N3 C4 N4 HN41 0.000 20.000 1 DCT CONST_4 N3 C4 C5 C6 0.000 0.000 0 DCT CONST_5 C4 C5 C6 N1 0.000 0.000 0 I am just wondering which values/library to use or if i got something completely wrong. Best regards Konrad