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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
R16 R16 'HEXADECANE ' non-polymer 50 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R16
#
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
R16 C42 C CH3 0.000 0.000 0.000 0.000
R16 H421 H H 0.000 0.035 0.615 -0.863
R16 H422 H H 0.000 0.035 0.610 0.867
R16 H423 H H 0.000 0.835 -0.653 -0.002
R16 C41 C CH2 0.000 -1.293 -0.817 -0.003
R16 H411 H H 0.000 -1.324 -1.450 0.886
R16 H412 H H 0.000 -1.324 -1.444 -0.896
R16 C40 C CH2 0.000 -2.495 0.129 0.000
R16 H401 H H 0.000 -2.461 0.763 -0.889
R16 H402 H H 0.000 -2.461 0.757 0.894
R16 C39 C CH2 0.000 -3.788 -0.689 -0.003
R16 H391 H H 0.000 -3.820 -1.322 0.887
R16 H392 H H 0.000 -3.820 -1.316 -0.896
R16 C38 C CH2 0.000 -4.991 0.258 0.001
R16 H381 H H 0.000 -4.957 0.891 -0.888
R16 H382 H H 0.000 -4.957 0.885 0.894
R16 C37 C CH2 0.000 -6.283 -0.560 -0.002
R16 H371 H H 0.000 -6.315 -1.193 0.887
R16 H372 H H 0.000 -6.315 -1.187 -0.896
R16 C36 C CH2 0.000 -7.485 0.387 0.001
R16 H361 H H 0.000 -7.452 1.019 -0.889
R16 H362 H H 0.000 -7.451 1.014 0.894
R16 C35 C CH2 0.000 -8.779 -0.431 -0.001
R16 H351 H H 0.000 -8.810 -1.063 0.889
R16 H352 H H 0.000 -8.810 -1.059 -0.894
R16 C34 C CH2 0.000 -9.980 0.515 0.001
R16 H341 H H 0.000 -9.946 1.147 -0.889
R16 H342 H H 0.000 -9.946 1.143 0.894
R16 C33 C CH2 0.000 -11.274 -0.302 -0.001
R16 H331 H H 0.000 -11.305 -0.935 0.889
R16 H332 H H 0.000 -11.306 -0.930 -0.894
R16 C32 C CH2 0.000 -12.476 0.645 0.002
R16 H321 H H 0.000 -12.442 1.278 -0.887
R16 H322 H H 0.000 -12.443 1.272 0.896
R16 C31 C CH2 0.000 -13.769 -0.174 0.000
R16 H311 H H 0.000 -13.800 -0.807 0.889
R16 H312 H H 0.000 -13.800 -0.801 -0.894
R16 C30 C CH2 0.000 -14.971 0.773 0.003
R16 H301 H H 0.000 -14.937 1.406 -0.886
R16 H302 H H 0.000 -14.937 1.400 0.896
R16 C29 C CH2 0.000 -16.264 -0.045 0.000
R16 H291 H H 0.000 -16.296 -0.678 0.889
R16 H292 H H 0.000 -16.296 -0.672 -0.893
R16 C28 C CH2 0.000 -17.467 0.902 0.003
R16 H281 H H 0.000 -17.433 1.535 -0.886
R16 H282 H H 0.000 -17.433 1.529 0.896
R16 C27 C CH3 0.000 -18.759 0.084 0.000
R16 H273 H H 0.000 -18.794 -0.531 0.863
R16 H272 H H 0.000 -19.594 0.738 0.002
R16 H271 H H 0.000 -18.794 -0.526 -0.866
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
R16 C42 n/a C41 START
R16 H421 C42 . .
R16 H422 C42 . .
R16 H423 C42 . .
R16 C41 C42 C40 .
R16 H411 C41 . .
R16 H412 C41 . .
R16 C40 C41 C39 .
R16 H401 C40 . .
R16 H402 C40 . .
R16 C39 C40 C38 .
R16 H391 C39 . .
R16 H392 C39 . .
R16 C38 C39 C37 .
R16 H381 C38 . .
R16 H382 C38 . .
R16 C37 C38 C36 .
R16 H371 C37 . .
R16 H372 C37 . .
R16 C36 C37 C35 .
R16 H361 C36 . .
R16 H362 C36 . .
R16 C35 C36 C34 .
R16 H351 C35 . .
R16 H352 C35 . .
R16 C34 C35 C33 .
R16 H341 C34 . .
R16 H342 C34 . .
R16 C33 C34 C32 .
R16 H331 C33 . .
R16 H332 C33 . .
R16 C32 C33 C31 .
R16 H321 C32 . .
R16 H322 C32 . .
R16 C31 C32 C30 .
R16 H311 C31 . .
R16 H312 C31 . .
R16 C30 C31 C29 .
R16 H301 C30 . .
R16 H302 C30 . .
R16 C29 C30 C28 .
R16 H291 C29 . .
R16 H292 C29 . .
R16 C28 C29 C27 .
R16 H281 C28 . .
R16 H282 C28 . .
R16 C27 C28 H271 .
R16 H273 C27 . .
R16 H272 C27 . .
R16 H271 C27 . 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
R16 C27 C28 single 1.513 0.020
R16 H271 C27 single 1.059 0.020
R16 H272 C27 single 1.059 0.020
R16 H273 C27 single 1.059 0.020
R16 C28 C29 single 1.524 0.020
R16 H281 C28 single 1.092 0.020
R16 H282 C28 single 1.092 0.020
R16 C29 C30 single 1.524 0.020
R16 H291 C29 single 1.092 0.020
R16 H292 C29 single 1.092 0.020
R16 C30 C31 single 1.524 0.020
R16 H301 C30 single 1.092 0.020
R16 H302 C30 single 1.092 0.020
R16 C31 C32 single 1.524 0.020
R16 H311 C31 single 1.092 0.020
R16 H312 C31 single 1.092 0.020
R16 C32 C33 single 1.524 0.020
R16 H321 C32 single 1.092 0.020
R16 H322 C32 single 1.092 0.020
R16 C33 C34 single 1.524 0.020
R16 H331 C33 single 1.092 0.020
R16 H332 C33 single 1.092 0.020
R16 C34 C35 single 1.524 0.020
R16 H341 C34 single 1.092 0.020
R16 H342 C34 single 1.092 0.020
R16 C35 C36 single 1.524 0.020
R16 H351 C35 single 1.092 0.020
R16 H352 C35 single 1.092 0.020
R16 C36 C37 single 1.524 0.020
R16 H361 C36 single 1.092 0.020
R16 H362 C36 single 1.092 0.020
R16 C37 C38 single 1.524 0.020
R16 H371 C37 single 1.092 0.020
R16 H372 C37 single 1.092 0.020
R16 C38 C39 single 1.524 0.020
R16 H381 C38 single 1.092 0.020
R16 H382 C38 single 1.092 0.020
R16 C39 C40 single 1.524 0.020
R16 H391 C39 single 1.092 0.020
R16 H392 C39 single 1.092 0.020
R16 C40 C41 single 1.524 0.020
R16 H401 C40 single 1.092 0.020
R16 H402 C40 single 1.092 0.020
R16 C41 C42 single 1.513 0.020
R16 H411 C41 single 1.092 0.020
R16 H412 C41 single 1.092 0.020
R16 H421 C42 single 1.059 0.020
R16 H422 C42 single 1.059 0.020
R16 H423 C42 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
R16 H421 C42 H422 109.470 3.000
R16 H421 C42 H423 109.470 3.000
R16 H422 C42 H423 109.470 3.000
R16 H421 C42 C41 109.470 3.000
R16 H422 C42 C41 109.470 3.000
R16 H423 C42 C41 109.470 3.000
R16 C42 C41 H411 109.470 3.000
R16 C42 C41 H412 109.470 3.000
R16 C42 C41 C40 111.000 3.000
R16 H411 C41 H412 107.900 3.000
R16 H411 C41 C40 109.470 3.000
R16 H412 C41 C40 109.470 3.000
R16 C41 C40 H401 109.470 3.000
R16 C41 C40 H402 109.470 3.000
R16 C41 C40 C39 111.000 3.000
R16 H401 C40 H402 107.900 3.000
R16 H401 C40 C39 109.470 3.000
R16 H402 C40 C39 109.470 3.000
R16 C40 C39 H391 109.470 3.000
R16 C40 C39 H392 109.470 3.000
R16 C40 C39 C38 111.000 3.000
R16 H391 C39 H392 107.900 3.000
R16 H391 C39 C38 109.470 3.000
R16 H392 C39 C38 109.470 3.000
R16 C39 C38 H381 109.470 3.000
R16 C39 C38 H382 109.470 3.000
R16 C39 C38 C37 111.000 3.000
R16 H381 C38 H382 107.900 3.000
R16 H381 C38 C37 109.470 3.000
R16 H382 C38 C37 109.470 3.000
R16 C38 C37 H371 109.470 3.000
R16 C38 C37 H372 109.470 3.000
R16 C38 C37 C36 111.000 3.000
R16 H371 C37 H372 107.900 3.000
R16 H371 C37 C36 109.470 3.000
R16 H372 C37 C36 109.470 3.000
R16 C37 C36 H361 109.470 3.000
R16 C37 C36 H362 109.470 3.000
R16 C37 C36 C35 111.000 3.000
R16 H361 C36 H362 107.900 3.000
R16 H361 C36 C35 109.470 3.000
R16 H362 C36 C35 109.470 3.000
R16 C36 C35 H351 109.470 3.000
R16 C36 C35 H352 109.470 3.000
R16 C36 C35 C34 111.000 3.000
R16 H351 C35 H352 107.900 3.000
R16 H351 C35 C34 109.470 3.000
R16 H352 C35 C34 109.470 3.000
R16 C35 C34 H341 109.470 3.000
R16 C35 C34 H342 109.470 3.000
R16 C35 C34 C33 111.000 3.000
R16 H341 C34 H342 107.900 3.000
R16 H341 C34 C33 109.470 3.000
R16 H342 C34 C33 109.470 3.000
R16 C34 C33 H331 109.470 3.000
R16 C34 C33 H332 109.470 3.000
R16 C34 C33 C32 111.000 3.000
R16 H331 C33 H332 107.900 3.000
R16 H331 C33 C32 109.470 3.000
R16 H332 C33 C32 109.470 3.000
R16 C33 C32 H321 109.470 3.000
R16 C33 C32 H322 109.470 3.000
R16 C33 C32 C31 111.000 3.000
R16 H321 C32 H322 107.900 3.000
R16 H321 C32 C31 109.470 3.000
R16 H322 C32 C31 109.470 3.000
R16 C32 C31 H311 109.470 3.000
R16 C32 C31 H312 109.470 3.000
R16 C32 C31 C30 111.000 3.000
R16 H311 C31 H312 107.900 3.000
R16 H311 C31 C30 109.470 3.000
R16 H312 C31 C30 109.470 3.000
R16 C31 C30 H301 109.470 3.000
R16 C31 C30 H302 109.470 3.000
R16 C31 C30 C29 111.000 3.000
R16 H301 C30 H302 107.900 3.000
R16 H301 C30 C29 109.470 3.000
R16 H302 C30 C29 109.470 3.000
R16 C30 C29 H291 109.470 3.000
R16 C30 C29 H292 109.470 3.000
R16 C30 C29 C28 111.000 3.000
R16 H291 C29 H292 107.900 3.000
R16 H291 C29 C28 109.470 3.000
R16 H292 C29 C28 109.470 3.000
R16 C29 C28 H281 109.470 3.000
R16 C29 C28 H282 109.470 3.000
R16 C29 C28 C27 111.000 3.000
R16 H281 C28 H282 107.900 3.000
R16 H281 C28 C27 109.470 3.000
R16 H282 C28 C27 109.470 3.000
R16 C28 C27 H273 109.470 3.000
R16 C28 C27 H272 109.470 3.000
R16 C28 C27 H271 109.470 3.000
R16 H273 C27 H272 109.470 3.000
R16 H273 C27 H271 109.470 3.000
R16 H272 C27 H271 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
R16 var_1 H423 C42 C41 C40 179.992 20.000 3
R16 var_2 C42 C41 C40 C39 -180.000 20.000 3
R16 var_3 C41 C40 C39 C38 180.000 20.000 3
R16 var_4 C40 C39 C38 C37 180.000 20.000 3
R16 var_5 C39 C38 C37 C36 180.000 20.000 3
R16 var_6 C38 C37 C36 C35 -179.960 20.000 3
R16 var_7 C37 C36 C35 C34 -179.960 20.000 3
R16 var_8 C36 C35 C34 C33 180.000 20.000 3
R16 var_9 C35 C34 C33 C32 179.960 20.000 3
R16 var_10 C34 C33 C32 C31 179.960 20.000 3
R16 var_11 C33 C32 C31 C30 180.000 20.000 3
R16 var_12 C32 C31 C30 C29 180.000 20.000 3
R16 var_13 C31 C30 C29 C28 180.000 20.000 3
R16 var_14 C30 C29 C28 C27 180.000 20.000 3
R16 var_15 C29 C28 C27 H271 -59.968 20.000 3
# ------------------------------------------------------
|
