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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
MFM MFM '"(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2' non-polymer 36 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MFM
#
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
MFM O3 O OC -0.500 0.000 0.000 0.000
MFM C17 C C 0.000 -0.897 0.040 0.872
MFM O4 O OC -0.500 -0.593 -0.005 2.084
MFM C16 C CH2 0.000 -2.343 0.141 0.460
MFM H161 H H 0.000 -2.608 -0.723 -0.153
MFM H162 H H 0.000 -2.493 1.056 -0.117
MFM C15 C CH2 0.000 -3.227 0.172 1.708
MFM H151 H H 0.000 -2.960 1.036 2.321
MFM H152 H H 0.000 -3.075 -0.743 2.284
MFM N1 N NR5 0.000 -4.633 0.271 1.309
MFM C14 C CR5 0.000 -5.185 1.463 1.159
MFM O2 O O 0.000 -4.543 2.480 1.346
MFM C13 C CR5 0.000 -5.348 -0.857 1.103
MFM S2 S S1 0.000 -4.843 -2.487 1.244
MFM S1 S S2 0.000 -6.953 -0.217 0.649
MFM C12 C CR5 0.000 -6.556 1.522 0.764
MFM C11 C C1 0.000 -7.351 2.610 0.541
MFM H11 H H 0.000 -6.950 3.603 0.657
MFM C10 C CR5 0.000 -8.697 2.434 0.158
MFM O1 O O2 0.000 -9.322 1.252 -0.023
MFM C9 C CR15 0.000 -9.610 3.443 -0.094
MFM H9 H H 0.000 -9.428 4.509 -0.034
MFM C8 C CR15 0.000 -10.812 2.822 -0.442
MFM H8 H H 0.000 -11.738 3.317 -0.708
MFM C7 C CR5 0.000 -10.600 1.473 -0.385
MFM C5 C CR6 0.000 -11.605 0.432 -0.672
MFM C4 C CR16 0.000 -12.503 0.597 -1.729
MFM H4 H H 0.000 -12.465 1.491 -2.339
MFM C6 C CR16 0.000 -11.666 -0.720 0.115
MFM H6 H H 0.000 -10.975 -0.853 0.938
MFM C1 C CR16 0.000 -12.608 -1.689 -0.159
MFM H1 H H 0.000 -12.657 -2.582 0.451
MFM C2 C CR6 0.000 -13.492 -1.522 -1.211
MFM CL1 CL CL 0.000 -14.676 -2.747 -1.550
MFM C3 C CR16 0.000 -13.437 -0.382 -1.996
MFM H3 H H 0.000 -14.130 -0.259 -2.820
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
MFM O3 n/a C17 START
MFM C17 O3 C16 .
MFM O4 C17 . .
MFM C16 C17 C15 .
MFM H161 C16 . .
MFM H162 C16 . .
MFM C15 C16 N1 .
MFM H151 C15 . .
MFM H152 C15 . .
MFM N1 C15 C13 .
MFM C14 N1 O2 .
MFM O2 C14 . .
MFM C13 N1 S1 .
MFM S2 C13 . .
MFM S1 C13 C12 .
MFM C12 S1 C11 .
MFM C11 C12 C10 .
MFM H11 C11 . .
MFM C10 C11 C9 .
MFM O1 C10 . .
MFM C9 C10 C8 .
MFM H9 C9 . .
MFM C8 C9 C7 .
MFM H8 C8 . .
MFM C7 C8 C5 .
MFM C5 C7 C6 .
MFM C4 C5 H4 .
MFM H4 C4 . .
MFM C6 C5 C1 .
MFM H6 C6 . .
MFM C1 C6 C2 .
MFM H1 C1 . .
MFM C2 C1 C3 .
MFM CL1 C2 . .
MFM C3 C2 H3 .
MFM H3 C3 . END
MFM C4 C3 . ADD
MFM C7 O1 . ADD
MFM C12 C14 . 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
MFM C4 C3 double 1.390 0.020
MFM C4 C5 single 1.390 0.020
MFM H4 C4 single 1.083 0.020
MFM C3 C2 single 1.390 0.020
MFM H3 C3 single 1.083 0.020
MFM CL1 C2 single 1.795 0.020
MFM C2 C1 double 1.390 0.020
MFM C1 C6 single 1.390 0.020
MFM H1 C1 single 1.083 0.020
MFM C6 C5 double 1.390 0.020
MFM H6 C6 single 1.083 0.020
MFM C5 C7 single 1.490 0.020
MFM C7 O1 single 1.370 0.020
MFM C7 C8 double 1.387 0.020
MFM O1 C10 single 1.370 0.020
MFM C8 C9 single 1.380 0.020
MFM H8 C8 single 1.083 0.020
MFM C9 C10 double 1.387 0.020
MFM H9 C9 single 1.083 0.020
MFM C10 C11 single 1.483 0.020
MFM C11 C12 double 1.483 0.020
MFM H11 C11 single 1.077 0.020
MFM C12 C14 single 1.490 0.020
MFM C12 S1 single 1.745 0.020
MFM O2 C14 double 1.285 0.020
MFM C14 N1 single 1.337 0.020
MFM S1 C13 single 1.745 0.020
MFM S2 C13 double 1.645 0.020
MFM C13 N1 single 1.337 0.020
MFM N1 C15 single 1.462 0.020
MFM C15 C16 single 1.524 0.020
MFM H151 C15 single 1.092 0.020
MFM H152 C15 single 1.092 0.020
MFM C16 C17 single 1.510 0.020
MFM H161 C16 single 1.092 0.020
MFM H162 C16 single 1.092 0.020
MFM O4 C17 deloc 1.250 0.020
MFM C17 O3 deloc 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
MFM O3 C17 O4 123.000 3.000
MFM O3 C17 C16 118.500 3.000
MFM O4 C17 C16 118.500 3.000
MFM C17 C16 H161 109.470 3.000
MFM C17 C16 H162 109.470 3.000
MFM C17 C16 C15 109.470 3.000
MFM H161 C16 H162 107.900 3.000
MFM H161 C16 C15 109.470 3.000
MFM H162 C16 C15 109.470 3.000
MFM C16 C15 H151 109.470 3.000
MFM C16 C15 H152 109.470 3.000
MFM C16 C15 N1 109.500 3.000
MFM H151 C15 H152 107.900 3.000
MFM H151 C15 N1 109.500 3.000
MFM H152 C15 N1 109.500 3.000
MFM C15 N1 C14 126.000 3.000
MFM C15 N1 C13 126.000 3.000
MFM C14 N1 C13 108.000 3.000
MFM N1 C14 O2 108.000 3.000
MFM N1 C14 C12 108.000 3.000
MFM O2 C14 C12 108.000 3.000
MFM N1 C13 S2 126.000 3.000
MFM N1 C13 S1 108.000 3.000
MFM S2 C13 S1 108.000 3.000
MFM C13 S1 C12 97.639 3.000
MFM S1 C12 C11 108.000 3.000
MFM S1 C12 C14 108.000 3.000
MFM C11 C12 C14 117.000 3.000
MFM C12 C11 H11 120.000 3.000
MFM C12 C11 C10 120.000 3.000
MFM H11 C11 C10 120.000 3.000
MFM C11 C10 O1 108.000 3.000
MFM C11 C10 C9 108.000 3.000
MFM O1 C10 C9 108.000 3.000
MFM C10 O1 C7 108.000 3.000
MFM C10 C9 H9 126.000 3.000
MFM C10 C9 C8 108.000 3.000
MFM H9 C9 C8 126.000 3.000
MFM C9 C8 H8 126.000 3.000
MFM C9 C8 C7 108.000 3.000
MFM H8 C8 C7 126.000 3.000
MFM C8 C7 C5 126.000 3.000
MFM C8 C7 O1 108.000 3.000
MFM C5 C7 O1 126.000 3.000
MFM C7 C5 C4 120.000 3.000
MFM C7 C5 C6 120.000 3.000
MFM C4 C5 C6 120.000 3.000
MFM C5 C4 H4 120.000 3.000
MFM C5 C4 C3 120.000 3.000
MFM H4 C4 C3 120.000 3.000
MFM C5 C6 H6 120.000 3.000
MFM C5 C6 C1 120.000 3.000
MFM H6 C6 C1 120.000 3.000
MFM C6 C1 H1 120.000 3.000
MFM C6 C1 C2 120.000 3.000
MFM H1 C1 C2 120.000 3.000
MFM C1 C2 CL1 120.000 3.000
MFM C1 C2 C3 120.000 3.000
MFM CL1 C2 C3 120.000 3.000
MFM C2 C3 H3 120.000 3.000
MFM C2 C3 C4 120.000 3.000
MFM H3 C3 C4 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
MFM var_1 O3 C17 C16 C15 -179.999 20.000 3
MFM var_2 C17 C16 C15 N1 179.985 20.000 3
MFM var_3 C16 C15 N1 C13 90.027 20.000 1
MFM CONST_1 C15 N1 C14 O2 0.000 0.000 0
MFM CONST_2 C15 N1 C13 S1 180.000 0.000 0
MFM CONST_3 N1 C13 S1 C12 0.000 0.000 0
MFM CONST_4 C13 S1 C12 C11 180.000 0.000 0
MFM CONST_5 S1 C12 C14 N1 0.000 0.000 0
MFM CONST_6 S1 C12 C11 C10 -0.039 0.000 0
MFM var_4 C12 C11 C10 C9 179.756 20.000 1
MFM CONST_7 C11 C10 O1 C7 180.000 0.000 0
MFM CONST_8 C11 C10 C9 C8 180.000 0.000 0
MFM CONST_9 C10 C9 C8 C7 0.000 0.000 0
MFM CONST_10 C9 C8 C7 C5 180.000 0.000 0
MFM CONST_11 C8 C7 O1 C10 0.000 0.000 0
MFM var_5 C8 C7 C5 C6 -140.026 20.000 1
MFM CONST_12 C7 C5 C4 C3 180.000 0.000 0
MFM CONST_13 C5 C4 C3 C2 0.000 0.000 0
MFM CONST_14 C7 C5 C6 C1 180.000 0.000 0
MFM CONST_15 C5 C6 C1 C2 0.000 0.000 0
MFM CONST_16 C6 C1 C2 C3 0.000 0.000 0
MFM CONST_17 C1 C2 C3 C4 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
MFM plan-1 C4 0.020
MFM plan-1 C3 0.020
MFM plan-1 C5 0.020
MFM plan-1 H4 0.020
MFM plan-1 C2 0.020
MFM plan-1 C1 0.020
MFM plan-1 C6 0.020
MFM plan-1 H3 0.020
MFM plan-1 CL1 0.020
MFM plan-1 H1 0.020
MFM plan-1 H6 0.020
MFM plan-1 C7 0.020
MFM plan-2 C7 0.020
MFM plan-2 C5 0.020
MFM plan-2 O1 0.020
MFM plan-2 C8 0.020
MFM plan-2 C9 0.020
MFM plan-2 C10 0.020
MFM plan-2 H8 0.020
MFM plan-2 H9 0.020
MFM plan-2 C11 0.020
MFM plan-2 H11 0.020
MFM plan-3 C11 0.020
MFM plan-3 C10 0.020
MFM plan-3 C12 0.020
MFM plan-3 H11 0.020
MFM plan-3 C14 0.020
MFM plan-3 S1 0.020
MFM plan-3 C13 0.020
MFM plan-3 N1 0.020
MFM plan-3 O2 0.020
MFM plan-3 S2 0.020
MFM plan-3 C15 0.020
MFM plan-4 C17 0.020
MFM plan-4 C16 0.020
MFM plan-4 O4 0.020
MFM plan-4 O3 0.020
# ------------------------------------------------------
|
