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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
DRM DRM '"{[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROP' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRM
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
DRM O2 O O 0.000 0.000 0.000 0.000
DRM C2 C CR6 0.000 -0.763 0.557 -0.768
DRM N3 N NR16 0.000 -0.960 0.045 -1.995
DRM H3 H H 0.000 -0.462 -0.823 -2.280
DRM C4 C CR6 0.000 -1.801 0.650 -2.857
DRM O4 O O 0.000 -1.977 0.189 -3.970
DRM C5 C CR16 0.000 -2.478 1.827 -2.455
DRM H5 H H 0.000 -3.158 2.327 -3.134
DRM C6 C CR16 0.000 -2.264 2.317 -1.215
DRM H6 H H 0.000 -2.773 3.216 -0.891
DRM N1 N NR6 0.000 -1.402 1.672 -0.372
DRM "C1'" C CH1 0.000 -1.171 2.204 0.974
DRM "H1'" H H 0.000 -1.765 3.116 1.125
DRM "C2'" C CH2 0.000 0.327 2.512 1.168
DRM "H2'" H H 0.000 0.477 3.565 1.416
DRM "H2''" H H 0.000 0.894 2.267 0.268
DRM "C3'" C CH2 0.000 0.810 1.633 2.338
DRM "H3'1" H H 0.000 1.527 2.156 2.974
DRM "H3'2" H H 0.000 1.250 0.695 1.991
DRM "C4'" C CH2 0.000 -0.477 1.334 3.145
DRM "H4'2" H H 0.000 -0.767 2.161 3.797
DRM "H4'1" H H 0.000 -0.401 0.417 3.734
DRM "C5'" C CH1 0.000 -1.542 1.150 2.036
DRM "H5'" H H 0.000 -1.483 0.138 1.611
DRM "O5'" O O2 0.000 -2.851 1.400 2.552
DRM "C6'" C CH2 0.000 -3.328 0.162 3.084
DRM "H6'1" H H 0.000 -4.172 0.354 3.750
DRM "H6'2" H H 0.000 -2.528 -0.326 3.643
DRM P P P 0.000 -3.863 -0.918 1.717
DRM OP1 O O 0.000 -4.834 -0.194 0.867
DRM OP3 O OH1 0.000 -2.585 -1.338 0.834
DRM HOP3 H H 0.000 -1.854 -1.822 1.241
DRM OP2 O OH1 0.000 -4.558 -2.239 2.319
DRM HOP2 H H 0.000 -4.900 -2.919 1.723
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
DRM O2 n/a C2 START
DRM C2 O2 N1 .
DRM N3 C2 C4 .
DRM H3 N3 . .
DRM C4 N3 C5 .
DRM O4 C4 . .
DRM C5 C4 C6 .
DRM H5 C5 . .
DRM C6 C5 H6 .
DRM H6 C6 . .
DRM N1 C2 "C1'" .
DRM "C1'" N1 "C5'" .
DRM "H1'" "C1'" . .
DRM "C2'" "C1'" "C3'" .
DRM "H2'" "C2'" . .
DRM "H2''" "C2'" . .
DRM "C3'" "C2'" "C4'" .
DRM "H3'1" "C3'" . .
DRM "H3'2" "C3'" . .
DRM "C4'" "C3'" "H4'1" .
DRM "H4'2" "C4'" . .
DRM "H4'1" "C4'" . .
DRM "C5'" "C1'" "O5'" .
DRM "H5'" "C5'" . .
DRM "O5'" "C5'" "C6'" .
DRM "C6'" "O5'" P .
DRM "H6'1" "C6'" . .
DRM "H6'2" "C6'" . .
DRM P "C6'" OP2 .
DRM OP1 P . .
DRM OP3 P HOP3 .
DRM HOP3 OP3 . .
DRM OP2 P HOP2 .
DRM HOP2 OP2 . END
DRM "C5'" "C4'" . ADD
DRM N1 C6 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
DRM OP2 P single 1.610 0.020
DRM HOP2 OP2 single 0.967 0.020
DRM OP1 P double 1.480 0.020
DRM OP3 P single 1.610 0.020
DRM P "C6'" single 1.812 0.020
DRM HOP3 OP3 single 0.967 0.020
DRM "C6'" "O5'" single 1.426 0.020
DRM "H6'1" "C6'" single 1.092 0.020
DRM "H6'2" "C6'" single 1.092 0.020
DRM "O5'" "C5'" single 1.426 0.020
DRM "C5'" "C4'" single 1.524 0.020
DRM "C5'" "C1'" single 1.524 0.020
DRM "H5'" "C5'" single 1.099 0.020
DRM "C4'" "C3'" single 1.524 0.020
DRM "H4'1" "C4'" single 1.092 0.020
DRM "H4'2" "C4'" single 1.092 0.020
DRM "C3'" "C2'" single 1.524 0.020
DRM "H3'1" "C3'" single 1.092 0.020
DRM "H3'2" "C3'" single 1.092 0.020
DRM "C2'" "C1'" single 1.524 0.020
DRM "H2'" "C2'" single 1.092 0.020
DRM "H2''" "C2'" single 1.092 0.020
DRM "C1'" N1 single 1.465 0.020
DRM "H1'" "C1'" single 1.099 0.020
DRM N1 C6 single 1.337 0.020
DRM N1 C2 single 1.410 0.020
DRM C6 C5 double 1.390 0.020
DRM H6 C6 single 1.083 0.020
DRM C5 C4 single 1.390 0.020
DRM H5 C5 single 1.083 0.020
DRM O4 C4 double 1.250 0.020
DRM C4 N3 single 1.337 0.020
DRM N3 C2 single 1.337 0.020
DRM H3 N3 single 1.040 0.020
DRM C2 O2 double 1.250 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
DRM O2 C2 N3 120.000 3.000
DRM O2 C2 N1 120.000 3.000
DRM N3 C2 N1 120.000 3.000
DRM C2 N3 H3 120.000 3.000
DRM C2 N3 C4 120.000 3.000
DRM H3 N3 C4 120.000 3.000
DRM N3 C4 O4 120.000 3.000
DRM N3 C4 C5 120.000 3.000
DRM O4 C4 C5 120.000 3.000
DRM C4 C5 H5 120.000 3.000
DRM C4 C5 C6 120.000 3.000
DRM H5 C5 C6 120.000 3.000
DRM C5 C6 H6 120.000 3.000
DRM C5 C6 N1 120.000 3.000
DRM H6 C6 N1 120.000 3.000
DRM C2 N1 "C1'" 120.000 3.000
DRM C2 N1 C6 120.000 3.000
DRM "C1'" N1 C6 120.000 3.000
DRM N1 "C1'" "H1'" 109.470 3.000
DRM N1 "C1'" "C2'" 109.470 3.000
DRM N1 "C1'" "C5'" 109.470 3.000
DRM "H1'" "C1'" "C2'" 108.340 3.000
DRM "H1'" "C1'" "C5'" 108.340 3.000
DRM "C2'" "C1'" "C5'" 111.000 3.000
DRM "C1'" "C2'" "H2'" 109.470 3.000
DRM "C1'" "C2'" "H2''" 109.470 3.000
DRM "C1'" "C2'" "C3'" 111.000 3.000
DRM "H2'" "C2'" "H2''" 107.900 3.000
DRM "H2'" "C2'" "C3'" 109.470 3.000
DRM "H2''" "C2'" "C3'" 109.470 3.000
DRM "C2'" "C3'" "H3'1" 109.470 3.000
DRM "C2'" "C3'" "H3'2" 109.470 3.000
DRM "C2'" "C3'" "C4'" 111.000 3.000
DRM "H3'1" "C3'" "H3'2" 107.900 3.000
DRM "H3'1" "C3'" "C4'" 109.470 3.000
DRM "H3'2" "C3'" "C4'" 109.470 3.000
DRM "C3'" "C4'" "H4'2" 109.470 3.000
DRM "C3'" "C4'" "H4'1" 109.470 3.000
DRM "C3'" "C4'" "C5'" 111.000 3.000
DRM "H4'2" "C4'" "H4'1" 107.900 3.000
DRM "H4'2" "C4'" "C5'" 109.470 3.000
DRM "H4'1" "C4'" "C5'" 109.470 3.000
DRM "C1'" "C5'" "H5'" 108.340 3.000
DRM "C1'" "C5'" "O5'" 109.470 3.000
DRM "C1'" "C5'" "C4'" 111.000 3.000
DRM "H5'" "C5'" "O5'" 109.470 3.000
DRM "H5'" "C5'" "C4'" 108.340 3.000
DRM "O5'" "C5'" "C4'" 109.470 3.000
DRM "C5'" "O5'" "C6'" 111.800 3.000
DRM "O5'" "C6'" "H6'1" 109.470 3.000
DRM "O5'" "C6'" "H6'2" 109.470 3.000
DRM "O5'" "C6'" P 109.500 3.000
DRM "H6'1" "C6'" "H6'2" 107.900 3.000
DRM "H6'1" "C6'" P 109.500 3.000
DRM "H6'2" "C6'" P 109.500 3.000
DRM "C6'" P OP1 109.500 3.000
DRM "C6'" P OP3 109.500 3.000
DRM "C6'" P OP2 109.500 3.000
DRM OP1 P OP3 109.500 3.000
DRM OP1 P OP2 109.500 3.000
DRM OP3 P OP2 109.500 3.000
DRM P OP3 HOP3 120.000 3.000
DRM P OP2 HOP2 120.000 3.000
loop_
_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
DRM CONST_1 O2 C2 N3 C4 180.000 0.000 0
DRM CONST_2 C2 N3 C4 C5 0.000 0.000 0
DRM CONST_3 N3 C4 C5 C6 0.000 0.000 0
DRM CONST_4 C4 C5 C6 N1 0.000 0.000 0
DRM CONST_5 O2 C2 N1 "C1'" 0.000 0.000 0
DRM CONST_6 C2 N1 C6 C5 0.000 0.000 0
DRM var_1 C2 N1 "C1'" "C5'" -58.834 20.000 1
DRM var_2 N1 "C1'" "C2'" "C3'" -120.000 20.000 3
DRM var_3 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
DRM var_4 "C2'" "C3'" "C4'" "C5'" 30.000 20.000 3
DRM var_5 N1 "C1'" "C5'" "O5'" -90.000 20.000 3
DRM var_6 "C1'" "C5'" "C4'" "C3'" -30.000 20.000 3
DRM var_7 "C1'" "C5'" "O5'" "C6'" 157.318 20.000 1
DRM var_8 "C5'" "O5'" "C6'" P -77.122 20.000 1
DRM var_9 "O5'" "C6'" P OP2 -173.450 20.000 1
DRM var_10 "C6'" P OP3 HOP3 59.981 20.000 1
DRM var_11 "C6'" P OP2 HOP2 -179.975 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
DRM chir_01 "C5'" "O5'" "C4'" "C1'" positiv
DRM chir_02 "C1'" "C5'" "C2'" N1 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
DRM plan-1 N1 0.020
DRM plan-1 "C1'" 0.020
DRM plan-1 C6 0.020
DRM plan-1 C2 0.020
DRM plan-1 C5 0.020
DRM plan-1 C4 0.020
DRM plan-1 N3 0.020
DRM plan-1 H6 0.020
DRM plan-1 H5 0.020
DRM plan-1 O4 0.020
DRM plan-1 H3 0.020
DRM plan-1 O2 0.020
# ------------------------------------------------------
|
