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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
MS0 MS0 '(6-methoxy-1-benzofuran-3-yl)acetic ' non-polymer 24 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS0
#
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
MS0 O12 O OC -0.500 0.000 0.000 0.000
MS0 C10 C C 0.000 0.119 -0.083 1.242
MS0 O11 O OC -0.500 1.130 -0.629 1.738
MS0 C7 C CH2 0.000 -0.955 0.472 2.142
MS0 H7 H H 0.000 -0.527 1.243 2.786
MS0 H7A H H 0.000 -1.363 -0.331 2.759
MS0 C4 C CR5 0.000 -2.053 1.070 1.302
MS0 C5 C CR15 0.000 -2.186 2.354 0.946
MS0 H5 H H 0.000 -1.504 3.148 1.224
MS0 O1 O O2 0.000 -3.290 2.516 0.195
MS0 C3 C CR56 0.000 -3.194 0.361 0.709
MS0 C14 C CR16 0.000 -3.622 -0.966 0.707
MS0 H14 H H 0.000 -3.052 -1.721 1.234
MS0 C16 C CR16 0.000 -4.762 -1.311 0.036
MS0 H16 H H 0.000 -5.095 -2.341 0.035
MS0 C18 C CR6 0.000 -5.497 -0.345 -0.644
MS0 C19 C CR16 0.000 -5.087 0.976 -0.652
MS0 H19 H H 0.000 -5.665 1.722 -1.183
MS0 C2 C CR56 0.000 -3.931 1.342 0.024
MS0 O21 O O2 0.000 -6.630 -0.703 -1.307
MS0 C22 C CH3 0.000 -7.000 -2.083 -1.261
MS0 H22B H H 0.000 -7.157 -2.373 -0.254
MS0 H22A H H 0.000 -7.892 -2.228 -1.813
MS0 H22 H H 0.000 -6.225 -2.671 -1.681
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
MS0 O12 n/a C10 START
MS0 C10 O12 C7 .
MS0 O11 C10 . .
MS0 C7 C10 C4 .
MS0 H7 C7 . .
MS0 H7A C7 . .
MS0 C4 C7 C3 .
MS0 C5 C4 O1 .
MS0 H5 C5 . .
MS0 O1 C5 . .
MS0 C3 C4 C14 .
MS0 C14 C3 C16 .
MS0 H14 C14 . .
MS0 C16 C14 C18 .
MS0 H16 C16 . .
MS0 C18 C16 O21 .
MS0 C19 C18 C2 .
MS0 H19 C19 . .
MS0 C2 C19 . .
MS0 O21 C18 C22 .
MS0 C22 O21 H22 .
MS0 H22B C22 . .
MS0 H22A C22 . .
MS0 H22 C22 . END
MS0 O1 C2 . ADD
MS0 C2 C3 . 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
MS0 O1 C5 single 1.380 0.020
MS0 O1 C2 single 1.329 0.020
MS0 C2 C3 single 1.490 0.020
MS0 C2 C19 double 1.390 0.020
MS0 C3 C4 single 1.490 0.020
MS0 C14 C3 double 1.390 0.020
MS0 C4 C7 single 1.510 0.020
MS0 C5 C4 double 1.387 0.020
MS0 H5 C5 single 1.083 0.020
MS0 C7 C10 single 1.510 0.020
MS0 H7 C7 single 1.092 0.020
MS0 H7A C7 single 1.092 0.020
MS0 C10 O12 deloc 1.250 0.020
MS0 O11 C10 deloc 1.250 0.020
MS0 C16 C14 single 1.390 0.020
MS0 H14 C14 single 1.083 0.020
MS0 C18 C16 double 1.390 0.020
MS0 H16 C16 single 1.083 0.020
MS0 C19 C18 single 1.390 0.020
MS0 O21 C18 single 1.370 0.020
MS0 H19 C19 single 1.083 0.020
MS0 C22 O21 single 1.426 0.020
MS0 H22 C22 single 1.059 0.020
MS0 H22A C22 single 1.059 0.020
MS0 H22B C22 single 1.059 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
MS0 O12 C10 O11 123.000 3.000
MS0 O12 C10 C7 118.500 3.000
MS0 O11 C10 C7 118.500 3.000
MS0 C10 C7 H7 109.470 3.000
MS0 C10 C7 H7A 109.470 3.000
MS0 C10 C7 C4 109.500 3.000
MS0 H7 C7 H7A 107.900 3.000
MS0 H7 C7 C4 109.470 3.000
MS0 H7A C7 C4 109.470 3.000
MS0 C7 C4 C5 126.000 3.000
MS0 C7 C4 C3 126.000 3.000
MS0 C5 C4 C3 108.000 3.000
MS0 C4 C5 H5 126.000 3.000
MS0 C4 C5 O1 108.000 3.000
MS0 H5 C5 O1 126.000 3.000
MS0 C5 O1 C2 120.000 3.000
MS0 C4 C3 C14 126.000 3.000
MS0 C4 C3 C2 108.000 3.000
MS0 C14 C3 C2 120.000 3.000
MS0 C3 C14 H14 120.000 3.000
MS0 C3 C14 C16 120.000 3.000
MS0 H14 C14 C16 120.000 3.000
MS0 C14 C16 H16 120.000 3.000
MS0 C14 C16 C18 120.000 3.000
MS0 H16 C16 C18 120.000 3.000
MS0 C16 C18 C19 120.000 3.000
MS0 C16 C18 O21 120.000 3.000
MS0 C19 C18 O21 120.000 3.000
MS0 C18 C19 H19 120.000 3.000
MS0 C18 C19 C2 120.000 3.000
MS0 H19 C19 C2 120.000 3.000
MS0 C19 C2 O1 120.000 3.000
MS0 C19 C2 C3 120.000 3.000
MS0 O1 C2 C3 120.000 3.000
MS0 C18 O21 C22 120.000 3.000
MS0 O21 C22 H22B 109.470 3.000
MS0 O21 C22 H22A 109.470 3.000
MS0 O21 C22 H22 109.470 3.000
MS0 H22B C22 H22A 109.470 3.000
MS0 H22B C22 H22 109.470 3.000
MS0 H22A C22 H22 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
MS0 var_1 O12 C10 C7 C4 -0.055 20.000 3
MS0 var_2 C10 C7 C4 C3 85.044 20.000 2
MS0 CONST_1 C7 C4 C5 O1 180.000 0.000 0
MS0 CONST_2 C4 C5 O1 C2 0.000 0.000 0
MS0 CONST_3 C5 O1 C2 C19 180.000 0.000 0
MS0 CONST_4 C7 C4 C3 C14 0.000 0.000 0
MS0 CONST_5 C4 C3 C14 C16 180.000 0.000 0
MS0 CONST_6 C3 C14 C16 C18 0.000 0.000 0
MS0 CONST_7 C14 C16 C18 O21 180.000 0.000 0
MS0 CONST_8 C16 C18 C19 C2 0.000 0.000 0
MS0 CONST_9 C18 C19 C2 O1 180.000 0.000 0
MS0 CONST_10 C19 C2 C3 C4 180.000 0.000 0
MS0 var_3 C16 C18 O21 C22 -0.024 20.000 1
MS0 var_4 C18 O21 C22 H22 -59.926 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
MS0 plan-1 C2 0.020
MS0 plan-1 O1 0.020
MS0 plan-1 C3 0.020
MS0 plan-1 C19 0.020
MS0 plan-1 C14 0.020
MS0 plan-1 C16 0.020
MS0 plan-1 C18 0.020
MS0 plan-1 C4 0.020
MS0 plan-1 C5 0.020
MS0 plan-1 C7 0.020
MS0 plan-1 H5 0.020
MS0 plan-1 H14 0.020
MS0 plan-1 H16 0.020
MS0 plan-1 O21 0.020
MS0 plan-1 H19 0.020
MS0 plan-2 C10 0.020
MS0 plan-2 C7 0.020
MS0 plan-2 O11 0.020
MS0 plan-2 O12 0.020
# ------------------------------------------------------
|
