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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
MDX MDX '11-MERCAPTOUNDECANOIC ACID ' non-polymer 35 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDX
#
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
MDX O2 O OC -0.500 0.000 0.000 0.000
MDX C11 C C 0.000 -1.151 -0.490 0.004
MDX O1 O OC -0.500 -1.302 -1.732 0.003
MDX C10 C CH2 0.000 -2.355 0.415 0.004
MDX H101 H H 0.000 -2.335 1.047 -0.886
MDX H102 H H 0.000 -2.336 1.045 0.896
MDX C9 C CH2 0.000 -3.630 -0.431 0.003
MDX H91 H H 0.000 -3.648 -1.062 0.894
MDX H92 H H 0.000 -3.646 -1.061 -0.889
MDX C8 C CH2 0.000 -4.853 0.489 0.002
MDX H81 H H 0.000 -4.832 1.120 -0.889
MDX H82 H H 0.000 -4.834 1.119 0.894
MDX C7 C CH2 0.000 -6.127 -0.358 0.000
MDX H71 H H 0.000 -6.144 -0.989 0.891
MDX H72 H H 0.000 -6.143 -0.987 -0.892
MDX C6 C CH2 0.000 -7.350 0.562 0.001
MDX H61 H H 0.000 -7.329 1.193 -0.890
MDX H62 H H 0.000 -7.330 1.191 0.892
MDX C5 C CH2 0.000 -8.625 -0.284 -0.001
MDX H51 H H 0.000 -8.643 -0.916 0.890
MDX H52 H H 0.000 -8.641 -0.915 -0.893
MDX C4 C CH2 0.000 -9.848 0.635 -0.002
MDX H41 H H 0.000 -9.828 1.266 -0.893
MDX H42 H H 0.000 -9.829 1.266 0.889
MDX C3 C CH2 0.000 -11.122 -0.212 -0.003
MDX H31 H H 0.000 -11.140 -0.843 0.889
MDX H32 H H 0.000 -11.139 -0.843 -0.894
MDX C2 C CH2 0.000 -12.345 0.708 -0.003
MDX H21 H H 0.000 -12.324 1.339 -0.894
MDX H22 H H 0.000 -12.326 1.338 0.888
MDX C1 C CH2 0.000 -13.620 -0.139 -0.005
MDX H11 H H 0.000 -13.638 -0.771 0.886
MDX H12 H H 0.000 -13.636 -0.769 -0.897
MDX S1 S SH1 0.000 -15.069 0.951 -0.005
MDX HS1 H H 0.000 -15.975 -0.022 -0.006
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
MDX O2 n/a C11 START
MDX C11 O2 C10 .
MDX O1 C11 . .
MDX C10 C11 C9 .
MDX H101 C10 . .
MDX H102 C10 . .
MDX C9 C10 C8 .
MDX H91 C9 . .
MDX H92 C9 . .
MDX C8 C9 C7 .
MDX H81 C8 . .
MDX H82 C8 . .
MDX C7 C8 C6 .
MDX H71 C7 . .
MDX H72 C7 . .
MDX C6 C7 C5 .
MDX H61 C6 . .
MDX H62 C6 . .
MDX C5 C6 C4 .
MDX H51 C5 . .
MDX H52 C5 . .
MDX C4 C5 C3 .
MDX H41 C4 . .
MDX H42 C4 . .
MDX C3 C4 C2 .
MDX H31 C3 . .
MDX H32 C3 . .
MDX C2 C3 C1 .
MDX H21 C2 . .
MDX H22 C2 . .
MDX C1 C2 S1 .
MDX H11 C1 . .
MDX H12 C1 . .
MDX S1 C1 HS1 .
MDX HS1 S1 . END
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
MDX O1 C11 deloc 1.250 0.020
MDX C10 C11 single 1.510 0.020
MDX C11 O2 deloc 1.250 0.020
MDX C9 C10 single 1.524 0.020
MDX H101 C10 single 1.092 0.020
MDX H102 C10 single 1.092 0.020
MDX C8 C9 single 1.524 0.020
MDX H91 C9 single 1.092 0.020
MDX H92 C9 single 1.092 0.020
MDX C7 C8 single 1.524 0.020
MDX H81 C8 single 1.092 0.020
MDX H82 C8 single 1.092 0.020
MDX C6 C7 single 1.524 0.020
MDX H71 C7 single 1.092 0.020
MDX H72 C7 single 1.092 0.020
MDX C5 C6 single 1.524 0.020
MDX H61 C6 single 1.092 0.020
MDX H62 C6 single 1.092 0.020
MDX C4 C5 single 1.524 0.020
MDX H51 C5 single 1.092 0.020
MDX H52 C5 single 1.092 0.020
MDX C3 C4 single 1.524 0.020
MDX H41 C4 single 1.092 0.020
MDX H42 C4 single 1.092 0.020
MDX C2 C3 single 1.524 0.020
MDX H31 C3 single 1.092 0.020
MDX H32 C3 single 1.092 0.020
MDX C1 C2 single 1.524 0.020
MDX H21 C2 single 1.092 0.020
MDX H22 C2 single 1.092 0.020
MDX S1 C1 single 1.810 0.020
MDX H11 C1 single 1.092 0.020
MDX H12 C1 single 1.092 0.020
MDX HS1 S1 single 1.330 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
MDX O2 C11 O1 123.000 3.000
MDX O2 C11 C10 118.500 3.000
MDX O1 C11 C10 118.500 3.000
MDX C11 C10 H101 109.470 3.000
MDX C11 C10 H102 109.470 3.000
MDX C11 C10 C9 109.470 3.000
MDX H101 C10 H102 107.900 3.000
MDX H101 C10 C9 109.470 3.000
MDX H102 C10 C9 109.470 3.000
MDX C10 C9 H91 109.470 3.000
MDX C10 C9 H92 109.470 3.000
MDX C10 C9 C8 111.000 3.000
MDX H91 C9 H92 107.900 3.000
MDX H91 C9 C8 109.470 3.000
MDX H92 C9 C8 109.470 3.000
MDX C9 C8 H81 109.470 3.000
MDX C9 C8 H82 109.470 3.000
MDX C9 C8 C7 111.000 3.000
MDX H81 C8 H82 107.900 3.000
MDX H81 C8 C7 109.470 3.000
MDX H82 C8 C7 109.470 3.000
MDX C8 C7 H71 109.470 3.000
MDX C8 C7 H72 109.470 3.000
MDX C8 C7 C6 111.000 3.000
MDX H71 C7 H72 107.900 3.000
MDX H71 C7 C6 109.470 3.000
MDX H72 C7 C6 109.470 3.000
MDX C7 C6 H61 109.470 3.000
MDX C7 C6 H62 109.470 3.000
MDX C7 C6 C5 111.000 3.000
MDX H61 C6 H62 107.900 3.000
MDX H61 C6 C5 109.470 3.000
MDX H62 C6 C5 109.470 3.000
MDX C6 C5 H51 109.470 3.000
MDX C6 C5 H52 109.470 3.000
MDX C6 C5 C4 111.000 3.000
MDX H51 C5 H52 107.900 3.000
MDX H51 C5 C4 109.470 3.000
MDX H52 C5 C4 109.470 3.000
MDX C5 C4 H41 109.470 3.000
MDX C5 C4 H42 109.470 3.000
MDX C5 C4 C3 111.000 3.000
MDX H41 C4 H42 107.900 3.000
MDX H41 C4 C3 109.470 3.000
MDX H42 C4 C3 109.470 3.000
MDX C4 C3 H31 109.470 3.000
MDX C4 C3 H32 109.470 3.000
MDX C4 C3 C2 111.000 3.000
MDX H31 C3 H32 107.900 3.000
MDX H31 C3 C2 109.470 3.000
MDX H32 C3 C2 109.470 3.000
MDX C3 C2 H21 109.470 3.000
MDX C3 C2 H22 109.470 3.000
MDX C3 C2 C1 111.000 3.000
MDX H21 C2 H22 107.900 3.000
MDX H21 C2 C1 109.470 3.000
MDX H22 C2 C1 109.470 3.000
MDX C2 C1 H11 109.470 3.000
MDX C2 C1 H12 109.470 3.000
MDX C2 C1 S1 109.470 3.000
MDX H11 C1 H12 107.900 3.000
MDX H11 C1 S1 109.470 3.000
MDX H12 C1 S1 109.470 3.000
MDX C1 S1 HS1 96.000 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
MDX var_1 O2 C11 C10 C9 179.720 20.000 3
MDX var_2 C11 C10 C9 C8 -179.960 20.000 3
MDX var_3 C10 C9 C8 C7 180.000 20.000 3
MDX var_4 C9 C8 C7 C6 179.960 20.000 3
MDX var_5 C8 C7 C6 C5 180.000 20.000 3
MDX var_6 C7 C6 C5 C4 -179.960 20.000 3
MDX var_7 C6 C5 C4 C3 -179.960 20.000 3
MDX var_8 C5 C4 C3 C2 180.000 20.000 3
MDX var_9 C4 C3 C2 C1 179.960 20.000 3
MDX var_10 C3 C2 C1 S1 179.966 20.000 3
MDX var_11 C2 C1 S1 HS1 180.000 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
MDX plan-1 C11 0.020
MDX plan-1 O1 0.000
MDX plan-1 O2 0.000
MDX plan-1 C10 0.000
# ------------------------------------------------------
|
