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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
DFD DFD 'DECYL FORMATE ' non-polymer 35 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFD
#
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
DFD O1 O O 0.000 0.000 0.000 0.000
DFD C1 C C1 0.000 -1.058 0.583 0.000
DFD H1 H H 0.000 -1.080 1.660 0.000
DFD O2 O O2 0.000 -2.207 -0.111 0.000
DFD C2 C CH2 0.000 -3.440 0.654 0.000
DFD H21 H H 0.000 -3.477 1.284 -0.891
DFD H22 H H 0.000 -3.477 1.284 0.891
DFD C3 C CH2 0.000 -4.635 -0.303 0.000
DFD H31 H H 0.000 -4.596 -0.932 0.891
DFD H32 H H 0.000 -4.596 -0.932 -0.891
DFD C4 C CH2 0.000 -5.935 0.504 0.000
DFD H41 H H 0.000 -5.972 1.134 -0.891
DFD H42 H H 0.000 -5.972 1.134 0.891
DFD C5 C CH2 0.000 -7.129 -0.452 0.000
DFD H51 H H 0.000 -7.090 -1.082 0.891
DFD H52 H H 0.000 -7.090 -1.082 -0.891
DFD C6 C CH2 0.000 -8.428 0.355 0.000
DFD H61 H H 0.000 -8.465 0.985 -0.891
DFD H62 H H 0.000 -8.465 0.985 0.891
DFD C7 C CH2 0.000 -9.623 -0.601 0.000
DFD H71 H H 0.000 -9.584 -1.231 0.891
DFD H72 H H 0.000 -9.584 -1.231 -0.891
DFD C8 C CH2 0.000 -10.923 0.205 0.000
DFD H81 H H 0.000 -10.960 0.835 -0.891
DFD H82 H H 0.000 -10.960 0.835 0.891
DFD C9 C CH2 0.000 -12.117 -0.751 0.000
DFD H91 H H 0.000 -12.078 -1.381 0.891
DFD H92 H H 0.000 -12.078 -1.381 -0.891
DFD C10 C CH2 0.000 -13.417 0.056 0.000
DFD H101 H H 0.000 -13.453 0.686 -0.891
DFD H102 H H 0.000 -13.453 0.686 0.891
DFD C11 C CH3 0.000 -14.610 -0.900 0.000
DFD H113 H H 0.000 -14.577 -1.513 -0.865
DFD H112 H H 0.000 -14.577 -1.513 0.865
DFD H111 H H 0.000 -15.513 -0.344 0.000
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
DFD O1 n/a C1 START
DFD C1 O1 O2 .
DFD H1 C1 . .
DFD O2 C1 C2 .
DFD C2 O2 C3 .
DFD H21 C2 . .
DFD H22 C2 . .
DFD C3 C2 C4 .
DFD H31 C3 . .
DFD H32 C3 . .
DFD C4 C3 C5 .
DFD H41 C4 . .
DFD H42 C4 . .
DFD C5 C4 C6 .
DFD H51 C5 . .
DFD H52 C5 . .
DFD C6 C5 C7 .
DFD H61 C6 . .
DFD H62 C6 . .
DFD C7 C6 C8 .
DFD H71 C7 . .
DFD H72 C7 . .
DFD C8 C7 C9 .
DFD H81 C8 . .
DFD H82 C8 . .
DFD C9 C8 C10 .
DFD H91 C9 . .
DFD H92 C9 . .
DFD C10 C9 C11 .
DFD H101 C10 . .
DFD H102 C10 . .
DFD C11 C10 H111 .
DFD H113 C11 . .
DFD H112 C11 . .
DFD H111 C11 . 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
DFD C11 C10 single 1.513 0.020
DFD H111 C11 single 1.059 0.020
DFD H112 C11 single 1.059 0.020
DFD H113 C11 single 1.059 0.020
DFD C10 C9 single 1.524 0.020
DFD H101 C10 single 1.092 0.020
DFD H102 C10 single 1.092 0.020
DFD C9 C8 single 1.524 0.020
DFD H91 C9 single 1.092 0.020
DFD H92 C9 single 1.092 0.020
DFD C8 C7 single 1.524 0.020
DFD H81 C8 single 1.092 0.020
DFD H82 C8 single 1.092 0.020
DFD C7 C6 single 1.524 0.020
DFD H71 C7 single 1.092 0.020
DFD H72 C7 single 1.092 0.020
DFD C6 C5 single 1.524 0.020
DFD H61 C6 single 1.092 0.020
DFD H62 C6 single 1.092 0.020
DFD C5 C4 single 1.524 0.020
DFD H51 C5 single 1.092 0.020
DFD H52 C5 single 1.092 0.020
DFD C4 C3 single 1.524 0.020
DFD H41 C4 single 1.092 0.020
DFD H42 C4 single 1.092 0.020
DFD C3 C2 single 1.524 0.020
DFD H31 C3 single 1.092 0.020
DFD H32 C3 single 1.092 0.020
DFD C2 O2 single 1.426 0.020
DFD H21 C2 single 1.092 0.020
DFD H22 C2 single 1.092 0.020
DFD O2 C1 single 1.454 0.020
DFD C1 O1 double 1.220 0.020
DFD H1 C1 single 1.077 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
DFD O1 C1 H1 123.000 3.000
DFD O1 C1 O2 120.000 3.000
DFD H1 C1 O2 120.000 3.000
DFD C1 O2 C2 120.000 3.000
DFD O2 C2 H21 109.470 3.000
DFD O2 C2 H22 109.470 3.000
DFD O2 C2 C3 109.470 3.000
DFD H21 C2 H22 107.900 3.000
DFD H21 C2 C3 109.470 3.000
DFD H22 C2 C3 109.470 3.000
DFD C2 C3 H31 109.470 3.000
DFD C2 C3 H32 109.470 3.000
DFD C2 C3 C4 111.000 3.000
DFD H31 C3 H32 107.900 3.000
DFD H31 C3 C4 109.470 3.000
DFD H32 C3 C4 109.470 3.000
DFD C3 C4 H41 109.470 3.000
DFD C3 C4 H42 109.470 3.000
DFD C3 C4 C5 111.000 3.000
DFD H41 C4 H42 107.900 3.000
DFD H41 C4 C5 109.470 3.000
DFD H42 C4 C5 109.470 3.000
DFD C4 C5 H51 109.470 3.000
DFD C4 C5 H52 109.470 3.000
DFD C4 C5 C6 111.000 3.000
DFD H51 C5 H52 107.900 3.000
DFD H51 C5 C6 109.470 3.000
DFD H52 C5 C6 109.470 3.000
DFD C5 C6 H61 109.470 3.000
DFD C5 C6 H62 109.470 3.000
DFD C5 C6 C7 111.000 3.000
DFD H61 C6 H62 107.900 3.000
DFD H61 C6 C7 109.470 3.000
DFD H62 C6 C7 109.470 3.000
DFD C6 C7 H71 109.470 3.000
DFD C6 C7 H72 109.470 3.000
DFD C6 C7 C8 111.000 3.000
DFD H71 C7 H72 107.900 3.000
DFD H71 C7 C8 109.470 3.000
DFD H72 C7 C8 109.470 3.000
DFD C7 C8 H81 109.470 3.000
DFD C7 C8 H82 109.470 3.000
DFD C7 C8 C9 111.000 3.000
DFD H81 C8 H82 107.900 3.000
DFD H81 C8 C9 109.470 3.000
DFD H82 C8 C9 109.470 3.000
DFD C8 C9 H91 109.470 3.000
DFD C8 C9 H92 109.470 3.000
DFD C8 C9 C10 111.000 3.000
DFD H91 C9 H92 107.900 3.000
DFD H91 C9 C10 109.470 3.000
DFD H92 C9 C10 109.470 3.000
DFD C9 C10 H101 109.470 3.000
DFD C9 C10 H102 109.470 3.000
DFD C9 C10 C11 111.000 3.000
DFD H101 C10 H102 107.900 3.000
DFD H101 C10 C11 109.470 3.000
DFD H102 C10 C11 109.470 3.000
DFD C10 C11 H113 109.470 3.000
DFD C10 C11 H112 109.470 3.000
DFD C10 C11 H111 109.470 3.000
DFD H113 C11 H112 109.470 3.000
DFD H113 C11 H111 109.470 3.000
DFD H112 C11 H111 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
DFD var_1 O1 C1 O2 C2 180.000 20.000 1
DFD var_2 C1 O2 C2 C3 180.000 20.000 1
DFD var_3 O2 C2 C3 C4 180.000 20.000 3
DFD var_4 C2 C3 C4 C5 180.000 20.000 3
DFD var_5 C3 C4 C5 C6 180.000 20.000 3
DFD var_6 C4 C5 C6 C7 180.000 20.000 3
DFD var_7 C5 C6 C7 C8 180.000 20.000 3
DFD var_8 C6 C7 C8 C9 180.000 20.000 3
DFD var_9 C7 C8 C9 C10 180.000 20.000 3
DFD var_10 C8 C9 C10 C11 180.000 20.000 3
DFD var_11 C9 C10 C11 H111 180.000 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
DFD plan-1 C1 0.020
DFD plan-1 O2 0.000
DFD plan-1 O1 0.000
DFD plan-1 H1 0.000
# ------------------------------------------------------
|
