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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
C1F C1F '3-CARBOXY-4-METHYL-5-PROPYL-2-FURANP' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C1F
#
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
C1F O4 O OC -0.500 0.000 0.000 0.000
C1F C70 C C 0.000 -1.076 0.172 0.614
C1F O3 O OC -0.500 -1.075 0.272 1.861
C1F C9 C CH2 0.000 -2.373 0.259 -0.148
C1F H9C1 H H 0.000 -2.530 -0.667 -0.705
C1F H9C2 H H 0.000 -2.329 1.098 -0.845
C1F C4 C CH2 0.000 -3.528 0.469 0.834
C1F H4C1 H H 0.000 -3.369 1.396 1.390
C1F H4C2 H H 0.000 -3.570 -0.370 1.531
C1F C3 C CR5 0.000 -4.825 0.556 0.071
C1F C2 C CR5 0.000 -5.638 -0.494 -0.245
C1F C13 C C 0.000 -5.427 -1.914 0.084
C1F O2 O OC -0.500 -4.800 -2.652 -0.708
C1F O1 O OC -0.500 -5.874 -2.381 1.155
C1F O O O2 0.000 -5.376 1.675 -0.410
C1F C40 C CR5 0.000 -6.532 1.408 -1.038
C1F C1 C CR5 0.000 -6.771 0.089 -0.978
C1F C6 C CH3 0.000 -7.955 -0.645 -1.553
C1F H6C3 H H 0.000 -8.308 -0.131 -2.409
C1F H6C2 H H 0.000 -7.664 -1.626 -1.826
C1F H6C1 H H 0.000 -8.726 -0.695 -0.828
C1F C11 C CH2 0.000 -7.422 2.428 -1.699
C1F H111 H H 0.000 -7.948 1.964 -2.536
C1F H112 H H 0.000 -6.813 3.256 -2.069
C1F C12 C CH2 0.000 -8.439 2.954 -0.684
C1F H121 H H 0.000 -7.910 3.417 0.152
C1F H122 H H 0.000 -9.045 2.125 -0.315
C1F C7 C CH3 0.000 -9.342 3.990 -1.355
C1F H7C3 H H 0.000 -9.856 3.542 -2.167
C1F H7C2 H H 0.000 -10.047 4.356 -0.653
C1F H7C1 H H 0.000 -8.755 4.796 -1.714
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
C1F O4 n/a C70 START
C1F C70 O4 C9 .
C1F O3 C70 . .
C1F C9 C70 C4 .
C1F H9C1 C9 . .
C1F H9C2 C9 . .
C1F C4 C9 C3 .
C1F H4C1 C4 . .
C1F H4C2 C4 . .
C1F C3 C4 O .
C1F C2 C3 C13 .
C1F C13 C2 O1 .
C1F O2 C13 . .
C1F O1 C13 . .
C1F O C3 C40 .
C1F C40 O C11 .
C1F C1 C40 C6 .
C1F C6 C1 H6C1 .
C1F H6C3 C6 . .
C1F H6C2 C6 . .
C1F H6C1 C6 . .
C1F C11 C40 C12 .
C1F H111 C11 . .
C1F H112 C11 . .
C1F C12 C11 C7 .
C1F H121 C12 . .
C1F H122 C12 . .
C1F C7 C12 H7C1 .
C1F H7C3 C7 . .
C1F H7C2 C7 . .
C1F H7C1 C7 . END
C1F 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
C1F C1 C2 single 1.490 0.020
C1F C6 C1 single 1.506 0.020
C1F C1 C40 double 1.490 0.020
C1F C2 C3 double 1.490 0.020
C1F C13 C2 single 1.490 0.020
C1F C3 C4 single 1.510 0.020
C1F O C3 single 1.370 0.020
C1F C4 C9 single 1.524 0.020
C1F H4C1 C4 single 1.092 0.020
C1F H4C2 C4 single 1.092 0.020
C1F H6C1 C6 single 1.059 0.020
C1F H6C2 C6 single 1.059 0.020
C1F H6C3 C6 single 1.059 0.020
C1F C40 O single 1.370 0.020
C1F C7 C12 single 1.513 0.020
C1F H7C1 C7 single 1.059 0.020
C1F H7C2 C7 single 1.059 0.020
C1F H7C3 C7 single 1.059 0.020
C1F C9 C70 single 1.510 0.020
C1F H9C1 C9 single 1.092 0.020
C1F H9C2 C9 single 1.092 0.020
C1F C11 C40 single 1.510 0.020
C1F C12 C11 single 1.524 0.020
C1F H111 C11 single 1.092 0.020
C1F H112 C11 single 1.092 0.020
C1F H121 C12 single 1.092 0.020
C1F H122 C12 single 1.092 0.020
C1F O3 C70 deloc 1.250 0.020
C1F C70 O4 deloc 1.250 0.020
C1F O1 C13 deloc 1.250 0.020
C1F O2 C13 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
C1F O4 C70 O3 123.000 3.000
C1F O4 C70 C9 118.500 3.000
C1F O3 C70 C9 118.500 3.000
C1F C70 C9 H9C1 109.470 3.000
C1F C70 C9 H9C2 109.470 3.000
C1F C70 C9 C4 109.470 3.000
C1F H9C1 C9 H9C2 107.900 3.000
C1F H9C1 C9 C4 109.470 3.000
C1F H9C2 C9 C4 109.470 3.000
C1F C9 C4 H4C1 109.470 3.000
C1F C9 C4 H4C2 109.470 3.000
C1F C9 C4 C3 109.470 3.000
C1F H4C1 C4 H4C2 107.900 3.000
C1F H4C1 C4 C3 109.470 3.000
C1F H4C2 C4 C3 109.470 3.000
C1F C4 C3 C2 126.000 3.000
C1F C4 C3 O 126.000 3.000
C1F C2 C3 O 108.000 3.000
C1F C3 C2 C13 117.000 3.000
C1F C3 C2 C1 108.000 3.000
C1F C13 C2 C1 117.000 3.000
C1F C2 C13 O2 120.000 3.000
C1F C2 C13 O1 120.000 3.000
C1F O2 C13 O1 123.000 3.000
C1F C3 O C40 108.000 3.000
C1F O C40 C1 108.000 3.000
C1F O C40 C11 126.000 3.000
C1F C1 C40 C11 126.000 3.000
C1F C40 C1 C6 126.000 3.000
C1F C40 C1 C2 108.000 3.000
C1F C6 C1 C2 126.000 3.000
C1F C1 C6 H6C3 109.470 3.000
C1F C1 C6 H6C2 109.470 3.000
C1F C1 C6 H6C1 109.470 3.000
C1F H6C3 C6 H6C2 109.470 3.000
C1F H6C3 C6 H6C1 109.470 3.000
C1F H6C2 C6 H6C1 109.470 3.000
C1F C40 C11 H111 109.470 3.000
C1F C40 C11 H112 109.470 3.000
C1F C40 C11 C12 109.470 3.000
C1F H111 C11 H112 107.900 3.000
C1F H111 C11 C12 109.470 3.000
C1F H112 C11 C12 109.470 3.000
C1F C11 C12 H121 109.470 3.000
C1F C11 C12 H122 109.470 3.000
C1F C11 C12 C7 111.000 3.000
C1F H121 C12 H122 107.900 3.000
C1F H121 C12 C7 109.470 3.000
C1F H122 C12 C7 109.470 3.000
C1F C12 C7 H7C3 109.470 3.000
C1F C12 C7 H7C2 109.470 3.000
C1F C12 C7 H7C1 109.470 3.000
C1F H7C3 C7 H7C2 109.470 3.000
C1F H7C3 C7 H7C1 109.470 3.000
C1F H7C2 C7 H7C1 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
C1F var_1 O4 C70 C9 C4 179.999 20.000 3
C1F var_2 C70 C9 C4 C3 -179.961 20.000 3
C1F var_3 C9 C4 C3 O -90.047 20.000 2
C1F CONST_1 C4 C3 C2 C13 0.000 0.000 0
C1F var_4 C3 C2 C13 O1 89.909 20.000 1
C1F CONST_2 C4 C3 O C40 180.000 0.000 0
C1F CONST_3 C3 O C40 C11 180.000 0.000 0
C1F CONST_4 O C40 C1 C6 180.000 0.000 0
C1F CONST_5 C40 C1 C2 C3 0.000 0.000 0
C1F var_5 C40 C1 C6 H6C1 -90.414 20.000 1
C1F var_6 O C40 C11 C12 -89.982 20.000 2
C1F var_7 C40 C11 C12 C7 179.996 20.000 3
C1F var_8 C11 C12 C7 H7C1 -59.986 20.000 3
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
C1F plan-1 C1 0.020
C1F plan-1 C2 0.020
C1F plan-1 C6 0.020
C1F plan-1 C40 0.020
C1F plan-1 C3 0.020
C1F plan-1 O 0.020
C1F plan-1 C13 0.020
C1F plan-1 C4 0.020
C1F plan-1 C11 0.020
C1F plan-2 C70 0.020
C1F plan-2 C9 0.020
C1F plan-2 O3 0.020
C1F plan-2 O4 0.020
C1F plan-3 C13 0.020
C1F plan-3 C2 0.020
C1F plan-3 O1 0.020
C1F plan-3 O2 0.020
# ------------------------------------------------------
|
