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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
MOB MOB '. ' non-polymer 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MOB
#
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
MOB OXT O OC -0.500 0.000 0.000 0.000
MOB C C C 0.000 -1.168 -0.003 0.447
MOB O O OC -0.500 -2.140 -0.005 -0.341
MOB C2 C CR6 0.000 -1.402 -0.005 1.904
MOB C3 C CR16 0.000 -0.323 -0.002 2.787
MOB H3 H H 0.000 0.691 0.003 2.404
MOB C4 C CR16 0.000 -0.546 -0.005 4.148
MOB H4 H H 0.000 0.294 -0.008 4.831
MOB C5 C CR16 0.000 -1.839 -0.004 4.648
MOB H5 H H 0.000 -2.000 -0.005 5.719
MOB C6 C CR16 0.000 -2.920 -0.001 3.793
MOB H6 H H 0.000 -3.927 0.001 4.192
MOB C1 C CR6 0.000 -2.716 0.000 2.411
MOB N1 N N 0.000 -3.783 0.002 1.559
MOB "N1'" N N 0.000 -4.984 0.002 2.030
MOB "C1'" C CR6 0.000 -6.048 0.005 1.180
MOB "C6'" C CR16 0.000 -5.841 0.008 -0.203
MOB "H6'" H H 0.000 -4.833 0.009 -0.601
MOB "C5'" C CR6 0.000 -6.923 0.010 -1.062
MOB "O5'" O O2 0.000 -6.722 0.013 -2.408
MOB CHZ C CH3 0.000 -5.309 0.012 -2.614
MOB H53 H H 0.000 -4.886 0.876 -2.170
MOB H52 H H 0.000 -4.887 -0.854 -2.172
MOB H51 H H 0.000 -5.102 0.013 -3.653
MOB "C4'" C CR6 0.000 -8.219 0.005 -0.553
MOB "O4'" O OH1 0.000 -9.281 0.007 -1.401
MOB "HO4'" H H 0.000 -9.530 -0.904 -1.607
MOB "C3'" C CR6 0.000 -8.430 0.008 0.823
MOB "C2'" C CR16 0.000 -7.352 0.005 1.688
MOB "H2'" H H 0.000 -7.517 0.003 2.758
MOB "O3'" O O2 0.000 -9.697 0.008 1.316
MOB CHX C CH3 0.000 -9.586 0.004 2.741
MOB H33 H H 0.000 -9.062 -0.862 3.053
MOB H32 H H 0.000 -9.060 0.867 3.058
MOB H31 H H 0.000 -10.554 0.004 3.172
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
MOB OXT n/a C START
MOB C OXT C2 .
MOB O C . .
MOB C2 C C3 .
MOB C3 C2 C4 .
MOB H3 C3 . .
MOB C4 C3 C5 .
MOB H4 C4 . .
MOB C5 C4 C6 .
MOB H5 C5 . .
MOB C6 C5 C1 .
MOB H6 C6 . .
MOB C1 C6 N1 .
MOB N1 C1 "N1'" .
MOB "N1'" N1 "C1'" .
MOB "C1'" "N1'" "C6'" .
MOB "C6'" "C1'" "C5'" .
MOB "H6'" "C6'" . .
MOB "C5'" "C6'" "C4'" .
MOB "O5'" "C5'" CHZ .
MOB CHZ "O5'" H51 .
MOB H53 CHZ . .
MOB H52 CHZ . .
MOB H51 CHZ . .
MOB "C4'" "C5'" "C3'" .
MOB "O4'" "C4'" "HO4'" .
MOB "HO4'" "O4'" . .
MOB "C3'" "C4'" "O3'" .
MOB "C2'" "C3'" "H2'" .
MOB "H2'" "C2'" . .
MOB "O3'" "C3'" CHX .
MOB CHX "O3'" H31 .
MOB H33 CHX . .
MOB H32 CHX . .
MOB H31 CHX . END
MOB C1 C2 . ADD
MOB "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
MOB C1 C2 single 1.487 0.020
MOB C1 C6 double 1.390 0.020
MOB N1 C1 single 1.400 0.020
MOB C3 C2 double 1.390 0.020
MOB C2 C single 1.500 0.020
MOB C4 C3 single 1.390 0.020
MOB H3 C3 single 1.083 0.020
MOB C5 C4 double 1.390 0.020
MOB H4 C4 single 1.083 0.020
MOB C6 C5 single 1.390 0.020
MOB H5 C5 single 1.083 0.020
MOB H6 C6 single 1.083 0.020
MOB "C1'" "C2'" single 1.390 0.020
MOB "C6'" "C1'" double 1.390 0.020
MOB "C1'" "N1'" single 1.400 0.020
MOB "C2'" "C3'" double 1.390 0.020
MOB "H2'" "C2'" single 1.083 0.020
MOB "C3'" "C4'" single 1.487 0.020
MOB "O3'" "C3'" single 1.370 0.020
MOB "C4'" "C5'" double 1.487 0.020
MOB "O4'" "C4'" single 1.362 0.020
MOB "C5'" "C6'" single 1.390 0.020
MOB "O5'" "C5'" single 1.370 0.020
MOB "H6'" "C6'" single 1.083 0.020
MOB O C deloc 1.250 0.020
MOB C OXT deloc 1.250 0.020
MOB CHX "O3'" single 1.426 0.020
MOB H31 CHX single 1.059 0.020
MOB H32 CHX single 1.059 0.020
MOB H33 CHX single 1.059 0.020
MOB CHZ "O5'" single 1.426 0.020
MOB H51 CHZ single 1.059 0.020
MOB H52 CHZ single 1.059 0.020
MOB H53 CHZ single 1.059 0.020
MOB "N1'" N1 double 1.240 0.020
MOB "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
MOB OXT C O 123.000 3.000
MOB OXT C C2 120.000 3.000
MOB O C C2 120.000 3.000
MOB C C2 C3 120.000 3.000
MOB C C2 C1 120.000 3.000
MOB C3 C2 C1 120.000 3.000
MOB C2 C3 H3 120.000 3.000
MOB C2 C3 C4 120.000 3.000
MOB H3 C3 C4 120.000 3.000
MOB C3 C4 H4 120.000 3.000
MOB C3 C4 C5 120.000 3.000
MOB H4 C4 C5 120.000 3.000
MOB C4 C5 H5 120.000 3.000
MOB C4 C5 C6 120.000 3.000
MOB H5 C5 C6 120.000 3.000
MOB C5 C6 H6 120.000 3.000
MOB C5 C6 C1 120.000 3.000
MOB H6 C6 C1 120.000 3.000
MOB C6 C1 N1 120.000 3.000
MOB C6 C1 C2 120.000 3.000
MOB N1 C1 C2 120.000 3.000
MOB C1 N1 "N1'" 120.000 3.000
MOB N1 "N1'" "C1'" 120.000 3.000
MOB "N1'" "C1'" "C6'" 120.000 3.000
MOB "N1'" "C1'" "C2'" 120.000 3.000
MOB "C6'" "C1'" "C2'" 120.000 3.000
MOB "C1'" "C6'" "H6'" 120.000 3.000
MOB "C1'" "C6'" "C5'" 120.000 3.000
MOB "H6'" "C6'" "C5'" 120.000 3.000
MOB "C6'" "C5'" "O5'" 120.000 3.000
MOB "C6'" "C5'" "C4'" 120.000 3.000
MOB "O5'" "C5'" "C4'" 120.000 3.000
MOB "C5'" "O5'" CHZ 120.000 3.000
MOB "O5'" CHZ H53 109.470 3.000
MOB "O5'" CHZ H52 109.470 3.000
MOB "O5'" CHZ H51 109.470 3.000
MOB H53 CHZ H52 109.470 3.000
MOB H53 CHZ H51 109.470 3.000
MOB H52 CHZ H51 109.470 3.000
MOB "C5'" "C4'" "O4'" 120.000 3.000
MOB "C5'" "C4'" "C3'" 120.000 3.000
MOB "O4'" "C4'" "C3'" 120.000 3.000
MOB "C4'" "O4'" "HO4'" 109.470 3.000
MOB "C4'" "C3'" "C2'" 120.000 3.000
MOB "C4'" "C3'" "O3'" 120.000 3.000
MOB "C2'" "C3'" "O3'" 120.000 3.000
MOB "C3'" "C2'" "H2'" 120.000 3.000
MOB "C3'" "C2'" "C1'" 120.000 3.000
MOB "H2'" "C2'" "C1'" 120.000 3.000
MOB "C3'" "O3'" CHX 120.000 3.000
MOB "O3'" CHX H33 109.470 3.000
MOB "O3'" CHX H32 109.470 3.000
MOB "O3'" CHX H31 109.470 3.000
MOB H33 CHX H32 109.470 3.000
MOB H33 CHX H31 109.470 3.000
MOB H32 CHX H31 109.470 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
MOB var_1 OXT C C2 C3 0.084 20.000 1
MOB CONST_1 C C2 C3 C4 180.000 0.000 0
MOB CONST_2 C2 C3 C4 C5 0.000 0.000 0
MOB CONST_3 C3 C4 C5 C6 0.000 0.000 0
MOB CONST_4 C4 C5 C6 C1 0.000 0.000 0
MOB CONST_5 C5 C6 C1 N1 180.000 0.000 0
MOB CONST_6 C6 C1 C2 C 180.000 0.000 0
MOB var_2 C6 C1 N1 "N1'" -0.050 20.000 1
MOB CONST_7 C1 N1 "N1'" "C1'" 179.951 0.000 0
MOB var_3 N1 "N1'" "C1'" "C6'" 0.004 20.000 1
MOB CONST_8 "N1'" "C1'" "C2'" "C3'" 180.000 0.000 0
MOB CONST_9 "N1'" "C1'" "C6'" "C5'" 180.000 0.000 0
MOB CONST_10 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
MOB var_4 "C6'" "C5'" "O5'" CHZ 0.057 20.000 1
MOB var_5 "C5'" "O5'" CHZ H51 179.926 20.000 1
MOB CONST_11 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
MOB var_6 "C5'" "C4'" "O4'" "HO4'" 89.948 20.000 1
MOB CONST_12 "C5'" "C4'" "C3'" "O3'" 180.000 0.000 0
MOB CONST_13 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
MOB var_7 "C4'" "C3'" "O3'" CHX 179.690 20.000 1
MOB var_8 "C3'" "O3'" CHX H31 179.992 20.000 1
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
MOB plan-1 C1 0.020
MOB plan-1 C2 0.020
MOB plan-1 C6 0.020
MOB plan-1 N1 0.020
MOB plan-1 C3 0.020
MOB plan-1 C4 0.020
MOB plan-1 C5 0.020
MOB plan-1 C 0.020
MOB plan-1 H3 0.020
MOB plan-1 H4 0.020
MOB plan-1 H5 0.020
MOB plan-1 H6 0.020
MOB plan-2 "C1'" 0.020
MOB plan-2 "C2'" 0.020
MOB plan-2 "C6'" 0.020
MOB plan-2 "N1'" 0.020
MOB plan-2 "C3'" 0.020
MOB plan-2 "C4'" 0.020
MOB plan-2 "C5'" 0.020
MOB plan-2 "H2'" 0.020
MOB plan-2 "O3'" 0.020
MOB plan-2 "O4'" 0.020
MOB plan-2 "O5'" 0.020
MOB plan-2 "H6'" 0.020
MOB plan-3 C 0.020
MOB plan-3 C2 0.020
MOB plan-3 O 0.020
MOB plan-3 OXT 0.020
MOB plan-4 N1 0.020
MOB plan-4 C1 0.020
MOB plan-4 "N1'" 0.020
MOB plan-4 "C1'" 0.020
# ------------------------------------------------------
|
