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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
DMB DMB '. ' non-polymer 33 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMB
#
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
DMB OXT O OC -0.500 0.000 0.000 0.000
DMB C C C 0.000 -1.180 -0.005 0.414
DMB O O OC -0.500 -2.130 -0.008 -0.400
DMB C2 C CR6 0.000 -1.453 -0.007 1.864
DMB C3 C CR16 0.000 -0.399 -0.005 2.776
DMB H3 H H 0.000 0.624 -0.001 2.421
DMB C4 C CR16 0.000 -0.659 -0.008 4.131
DMB H4 H H 0.000 0.163 -0.011 4.837
DMB C5 C CR16 0.000 -1.964 -0.007 4.596
DMB H5 H H 0.000 -2.156 -0.009 5.662
DMB C6 C CR16 0.000 -3.022 -0.003 3.710
DMB H6 H H 0.000 -4.040 -0.001 4.082
DMB C1 C CR6 0.000 -2.782 -0.001 2.336
DMB N1 N N 0.000 -3.824 0.002 1.455
DMB "N1'" N N 0.000 -5.037 0.004 1.893
DMB "C1'" C CR6 0.000 -6.078 0.007 1.013
DMB "C6'" C CR16 0.000 -5.834 0.010 -0.363
DMB "H6'" H H 0.000 -4.817 0.010 -0.734
DMB "C5'" C CR6 0.000 -6.890 0.014 -1.248
DMB CM5 C CH3 0.000 -6.627 0.017 -2.732
DMB HM53 H H 0.000 -7.416 0.520 -3.229
DMB HM52 H H 0.000 -5.713 0.514 -2.928
DMB HM51 H H 0.000 -6.568 -0.981 -3.082
DMB "C4'" C CR6 0.000 -8.196 0.010 -0.774
DMB "O4'" O OH1 0.000 -9.234 0.014 -1.649
DMB "HO4'" H H 0.000 -9.478 -0.896 -1.862
DMB "C3'" C CR6 0.000 -8.445 0.013 0.593
DMB CM3 C CH3 0.000 -9.864 0.014 1.100
DMB HM33 H H 0.000 -10.488 -0.483 0.404
DMB HM32 H H 0.000 -9.906 -0.487 2.032
DMB HM31 H H 0.000 -10.195 1.013 1.221
DMB "C2'" C CR16 0.000 -7.396 0.009 1.486
DMB "H2'" H H 0.000 -7.591 0.007 2.551
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
DMB OXT n/a C START
DMB C OXT C2 .
DMB O C . .
DMB C2 C C3 .
DMB C3 C2 C4 .
DMB H3 C3 . .
DMB C4 C3 C5 .
DMB H4 C4 . .
DMB C5 C4 C6 .
DMB H5 C5 . .
DMB C6 C5 C1 .
DMB H6 C6 . .
DMB C1 C6 N1 .
DMB N1 C1 "N1'" .
DMB "N1'" N1 "C1'" .
DMB "C1'" "N1'" "C6'" .
DMB "C6'" "C1'" "C5'" .
DMB "H6'" "C6'" . .
DMB "C5'" "C6'" "C4'" .
DMB CM5 "C5'" HM51 .
DMB HM53 CM5 . .
DMB HM52 CM5 . .
DMB HM51 CM5 . .
DMB "C4'" "C5'" "C3'" .
DMB "O4'" "C4'" "HO4'" .
DMB "HO4'" "O4'" . .
DMB "C3'" "C4'" "C2'" .
DMB CM3 "C3'" HM31 .
DMB HM33 CM3 . .
DMB HM32 CM3 . .
DMB HM31 CM3 . .
DMB "C2'" "C3'" "H2'" .
DMB "H2'" "C2'" . END
DMB C1 C2 . ADD
DMB "C1'" "C2'" . 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
DMB C1 C2 single 1.487 0.020
DMB C1 C6 double 1.390 0.020
DMB N1 C1 single 1.400 0.020
DMB C3 C2 double 1.390 0.020
DMB C2 C single 1.500 0.020
DMB C4 C3 single 1.390 0.020
DMB H3 C3 single 1.083 0.020
DMB C5 C4 double 1.390 0.020
DMB H4 C4 single 1.083 0.020
DMB C6 C5 single 1.390 0.020
DMB H5 C5 single 1.083 0.020
DMB H6 C6 single 1.083 0.020
DMB "C1'" "C2'" single 1.390 0.020
DMB "C6'" "C1'" double 1.390 0.020
DMB "C1'" "N1'" single 1.400 0.020
DMB "C2'" "C3'" double 1.390 0.020
DMB "H2'" "C2'" single 1.083 0.020
DMB "C3'" "C4'" single 1.487 0.020
DMB CM3 "C3'" single 1.506 0.020
DMB "C4'" "C5'" double 1.487 0.020
DMB "O4'" "C4'" single 1.362 0.020
DMB "C5'" "C6'" single 1.390 0.020
DMB CM5 "C5'" single 1.506 0.020
DMB "H6'" "C6'" single 1.083 0.020
DMB O C deloc 1.250 0.020
DMB C OXT deloc 1.250 0.020
DMB HM31 CM3 single 1.059 0.020
DMB HM32 CM3 single 1.059 0.020
DMB HM33 CM3 single 1.059 0.020
DMB HM51 CM5 single 1.059 0.020
DMB HM52 CM5 single 1.059 0.020
DMB HM53 CM5 single 1.059 0.020
DMB "N1'" N1 double 1.240 0.020
DMB "HO4'" "O4'" single 0.967 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
DMB OXT C O 123.000 3.000
DMB OXT C C2 120.000 3.000
DMB O C C2 120.000 3.000
DMB C C2 C3 120.000 3.000
DMB C C2 C1 120.000 3.000
DMB C3 C2 C1 120.000 3.000
DMB C2 C3 H3 120.000 3.000
DMB C2 C3 C4 120.000 3.000
DMB H3 C3 C4 120.000 3.000
DMB C3 C4 H4 120.000 3.000
DMB C3 C4 C5 120.000 3.000
DMB H4 C4 C5 120.000 3.000
DMB C4 C5 H5 120.000 3.000
DMB C4 C5 C6 120.000 3.000
DMB H5 C5 C6 120.000 3.000
DMB C5 C6 H6 120.000 3.000
DMB C5 C6 C1 120.000 3.000
DMB H6 C6 C1 120.000 3.000
DMB C6 C1 N1 120.000 3.000
DMB C6 C1 C2 120.000 3.000
DMB N1 C1 C2 120.000 3.000
DMB C1 N1 "N1'" 120.000 3.000
DMB N1 "N1'" "C1'" 120.000 3.000
DMB "N1'" "C1'" "C6'" 120.000 3.000
DMB "N1'" "C1'" "C2'" 120.000 3.000
DMB "C6'" "C1'" "C2'" 120.000 3.000
DMB "C1'" "C6'" "H6'" 120.000 3.000
DMB "C1'" "C6'" "C5'" 120.000 3.000
DMB "H6'" "C6'" "C5'" 120.000 3.000
DMB "C6'" "C5'" CM5 120.000 3.000
DMB "C6'" "C5'" "C4'" 120.000 3.000
DMB CM5 "C5'" "C4'" 120.000 3.000
DMB "C5'" CM5 HM53 109.470 3.000
DMB "C5'" CM5 HM52 109.470 3.000
DMB "C5'" CM5 HM51 109.470 3.000
DMB HM53 CM5 HM52 109.470 3.000
DMB HM53 CM5 HM51 109.470 3.000
DMB HM52 CM5 HM51 109.470 3.000
DMB "C5'" "C4'" "O4'" 120.000 3.000
DMB "C5'" "C4'" "C3'" 120.000 3.000
DMB "O4'" "C4'" "C3'" 120.000 3.000
DMB "C4'" "O4'" "HO4'" 109.470 3.000
DMB "C4'" "C3'" CM3 120.000 3.000
DMB "C4'" "C3'" "C2'" 120.000 3.000
DMB CM3 "C3'" "C2'" 120.000 3.000
DMB "C3'" CM3 HM33 109.470 3.000
DMB "C3'" CM3 HM32 109.470 3.000
DMB "C3'" CM3 HM31 109.470 3.000
DMB HM33 CM3 HM32 109.470 3.000
DMB HM33 CM3 HM31 109.470 3.000
DMB HM32 CM3 HM31 109.470 3.000
DMB "C3'" "C2'" "H2'" 120.000 3.000
DMB "C3'" "C2'" "C1'" 120.000 3.000
DMB "H2'" "C2'" "C1'" 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
DMB var_1 OXT C C2 C3 -0.018 20.000 1
DMB CONST_1 C C2 C3 C4 180.000 0.000 0
DMB CONST_2 C2 C3 C4 C5 0.000 0.000 0
DMB CONST_3 C3 C4 C5 C6 0.000 0.000 0
DMB CONST_4 C4 C5 C6 C1 0.000 0.000 0
DMB CONST_5 C5 C6 C1 N1 180.000 0.000 0
DMB CONST_6 C6 C1 C2 C 180.000 0.000 0
DMB var_2 C6 C1 N1 "N1'" 0.049 20.000 1
DMB CONST_7 C1 N1 "N1'" "C1'" 180.000 0.000 0
DMB var_3 N1 "N1'" "C1'" "C6'" -0.144 20.000 1
DMB CONST_8 "N1'" "C1'" "C2'" "C3'" 180.000 0.000 0
DMB CONST_9 "N1'" "C1'" "C6'" "C5'" 180.000 0.000 0
DMB CONST_10 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
DMB var_4 "C6'" "C5'" CM5 HM51 90.047 20.000 1
DMB CONST_11 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
DMB var_5 "C5'" "C4'" "O4'" "HO4'" 89.984 20.000 1
DMB CONST_12 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
DMB var_6 "C4'" "C3'" CM3 HM31 -90.224 20.000 1
DMB CONST_13 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
DMB plan-1 C1 0.020
DMB plan-1 C2 0.020
DMB plan-1 C6 0.020
DMB plan-1 N1 0.020
DMB plan-1 C3 0.020
DMB plan-1 C4 0.020
DMB plan-1 C5 0.020
DMB plan-1 C 0.020
DMB plan-1 H3 0.020
DMB plan-1 H4 0.020
DMB plan-1 H5 0.020
DMB plan-1 H6 0.020
DMB plan-2 "C1'" 0.020
DMB plan-2 "C2'" 0.020
DMB plan-2 "C6'" 0.020
DMB plan-2 "N1'" 0.020
DMB plan-2 "C3'" 0.020
DMB plan-2 "C4'" 0.020
DMB plan-2 "C5'" 0.020
DMB plan-2 "H2'" 0.020
DMB plan-2 CM3 0.020
DMB plan-2 "O4'" 0.020
DMB plan-2 CM5 0.020
DMB plan-2 "H6'" 0.020
DMB plan-3 C 0.020
DMB plan-3 C2 0.020
DMB plan-3 O 0.020
DMB plan-3 OXT 0.020
DMB plan-4 N1 0.020
DMB plan-4 C1 0.020
DMB plan-4 "N1'" 0.020
DMB plan-4 "C1'" 0.020
# ------------------------------------------------------
|
