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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
DEC DEC 'SEBACIC ACID ' non-polymer 30 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEC
#
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
DEC O4 O OC -0.500 0.000 0.000 0.000
DEC C10 C C 0.000 -1.205 0.000 -0.336
DEC O3 O OC -0.500 -1.516 0.000 -1.548
DEC C9 C CH2 0.000 -2.283 0.000 0.717
DEC H91 H H 0.000 -2.182 0.891 1.339
DEC H92 H H 0.000 -2.182 -0.891 1.339
DEC C8 C CH2 0.000 -3.656 0.000 0.043
DEC H81 H H 0.000 -3.754 -0.891 -0.580
DEC H82 H H 0.000 -3.754 0.891 -0.580
DEC C7 C CH2 0.000 -4.749 0.000 1.113
DEC H71 H H 0.000 -4.648 0.891 1.736
DEC H72 H H 0.000 -4.648 -0.891 1.736
DEC C6 C CH2 0.000 -6.123 0.000 0.440
DEC H61 H H 0.000 -6.221 -0.891 -0.183
DEC H62 H H 0.000 -6.221 0.891 -0.183
DEC C5 C CH2 0.000 -7.216 0.000 1.508
DEC H51 H H 0.000 -7.114 0.891 2.131
DEC H52 H H 0.000 -7.114 -0.891 2.131
DEC C4 C CH2 0.000 -8.589 0.000 0.835
DEC H41 H H 0.000 -8.688 -0.891 0.212
DEC H42 H H 0.000 -8.688 0.891 0.212
DEC C3 C CH2 0.000 -9.683 0.000 1.905
DEC H31 H H 0.000 -9.582 0.891 2.528
DEC H32 H H 0.000 -9.582 -0.891 2.528
DEC C2 C CH2 0.000 -11.055 0.000 1.232
DEC H21 H H 0.000 -11.154 -0.891 0.608
DEC H22 H H 0.000 -11.154 0.891 0.608
DEC C1 C C 0.000 -12.133 0.000 2.285
DEC O1 O OC -0.500 -11.823 0.000 3.496
DEC O2 O OC -0.500 -13.339 0.000 1.948
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
DEC O4 n/a C10 START
DEC C10 O4 C9 .
DEC O3 C10 . .
DEC C9 C10 C8 .
DEC H91 C9 . .
DEC H92 C9 . .
DEC C8 C9 C7 .
DEC H81 C8 . .
DEC H82 C8 . .
DEC C7 C8 C6 .
DEC H71 C7 . .
DEC H72 C7 . .
DEC C6 C7 C5 .
DEC H61 C6 . .
DEC H62 C6 . .
DEC C5 C6 C4 .
DEC H51 C5 . .
DEC H52 C5 . .
DEC C4 C5 C3 .
DEC H41 C4 . .
DEC H42 C4 . .
DEC C3 C4 C2 .
DEC H31 C3 . .
DEC H32 C3 . .
DEC C2 C3 C1 .
DEC H21 C2 . .
DEC H22 C2 . .
DEC C1 C2 O2 .
DEC O1 C1 . .
DEC O2 C1 . 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
DEC O1 C1 deloc 1.250 0.020
DEC O2 C1 deloc 1.250 0.020
DEC C1 C2 single 1.510 0.020
DEC C2 C3 single 1.524 0.020
DEC H21 C2 single 1.092 0.020
DEC H22 C2 single 1.092 0.020
DEC C3 C4 single 1.524 0.020
DEC H31 C3 single 1.092 0.020
DEC H32 C3 single 1.092 0.020
DEC C4 C5 single 1.524 0.020
DEC H41 C4 single 1.092 0.020
DEC H42 C4 single 1.092 0.020
DEC C5 C6 single 1.524 0.020
DEC H51 C5 single 1.092 0.020
DEC H52 C5 single 1.092 0.020
DEC C6 C7 single 1.524 0.020
DEC H61 C6 single 1.092 0.020
DEC H62 C6 single 1.092 0.020
DEC C7 C8 single 1.524 0.020
DEC H71 C7 single 1.092 0.020
DEC H72 C7 single 1.092 0.020
DEC C8 C9 single 1.524 0.020
DEC H81 C8 single 1.092 0.020
DEC H82 C8 single 1.092 0.020
DEC C9 C10 single 1.510 0.020
DEC H91 C9 single 1.092 0.020
DEC H92 C9 single 1.092 0.020
DEC O3 C10 deloc 1.250 0.020
DEC C10 O4 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
DEC O4 C10 O3 123.000 3.000
DEC O4 C10 C9 118.500 3.000
DEC O3 C10 C9 118.500 3.000
DEC C10 C9 H91 109.470 3.000
DEC C10 C9 H92 109.470 3.000
DEC C10 C9 C8 109.470 3.000
DEC H91 C9 H92 107.900 3.000
DEC H91 C9 C8 109.470 3.000
DEC H92 C9 C8 109.470 3.000
DEC C9 C8 H81 109.470 3.000
DEC C9 C8 H82 109.470 3.000
DEC C9 C8 C7 111.000 3.000
DEC H81 C8 H82 107.900 3.000
DEC H81 C8 C7 109.470 3.000
DEC H82 C8 C7 109.470 3.000
DEC C8 C7 H71 109.470 3.000
DEC C8 C7 H72 109.470 3.000
DEC C8 C7 C6 111.000 3.000
DEC H71 C7 H72 107.900 3.000
DEC H71 C7 C6 109.470 3.000
DEC H72 C7 C6 109.470 3.000
DEC C7 C6 H61 109.470 3.000
DEC C7 C6 H62 109.470 3.000
DEC C7 C6 C5 111.000 3.000
DEC H61 C6 H62 107.900 3.000
DEC H61 C6 C5 109.470 3.000
DEC H62 C6 C5 109.470 3.000
DEC C6 C5 H51 109.470 3.000
DEC C6 C5 H52 109.470 3.000
DEC C6 C5 C4 111.000 3.000
DEC H51 C5 H52 107.900 3.000
DEC H51 C5 C4 109.470 3.000
DEC H52 C5 C4 109.470 3.000
DEC C5 C4 H41 109.470 3.000
DEC C5 C4 H42 109.470 3.000
DEC C5 C4 C3 111.000 3.000
DEC H41 C4 H42 107.900 3.000
DEC H41 C4 C3 109.470 3.000
DEC H42 C4 C3 109.470 3.000
DEC C4 C3 H31 109.470 3.000
DEC C4 C3 H32 109.470 3.000
DEC C4 C3 C2 111.000 3.000
DEC H31 C3 H32 107.900 3.000
DEC H31 C3 C2 109.470 3.000
DEC H32 C3 C2 109.470 3.000
DEC C3 C2 H21 109.470 3.000
DEC C3 C2 H22 109.470 3.000
DEC C3 C2 C1 109.470 3.000
DEC H21 C2 H22 107.900 3.000
DEC H21 C2 C1 109.470 3.000
DEC H22 C2 C1 109.470 3.000
DEC C2 C1 O1 118.500 3.000
DEC C2 C1 O2 118.500 3.000
DEC O1 C1 O2 123.000 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
DEC var_1 O4 C10 C9 C8 180.000 20.000 3
DEC var_2 C10 C9 C8 C7 180.000 20.000 3
DEC var_3 C9 C8 C7 C6 180.000 20.000 3
DEC var_4 C8 C7 C6 C5 180.000 20.000 3
DEC var_5 C7 C6 C5 C4 180.000 20.000 3
DEC var_6 C6 C5 C4 C3 180.000 20.000 3
DEC var_7 C5 C4 C3 C2 180.000 20.000 3
DEC var_8 C4 C3 C2 C1 180.000 20.000 3
DEC var_9 C3 C2 C1 O2 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
DEC plan-1 C1 0.020
DEC plan-1 O1 0.020
DEC plan-1 O2 0.020
DEC plan-1 C2 0.020
DEC plan-2 C10 0.020
DEC plan-2 C9 0.020
DEC plan-2 O3 0.020
DEC plan-2 O4 0.020
# ------------------------------------------------------
|
