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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
HP6 HP6 'HEPTANE ' non-polymer 23 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HP6
#
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
HP6 C26 C CH3 0.000 0.000 0.000 0.000
HP6 H261 H H 0.000 0.778 -0.720 -0.001
HP6 H262 H H 0.000 0.085 0.608 -0.864
HP6 H263 H H 0.000 0.086 0.607 0.865
HP6 C25 C CH2 0.000 -1.357 -0.708 0.000
HP6 H251 H H 0.000 -1.440 -1.333 0.891
HP6 H252 H H 0.000 -1.440 -1.333 -0.891
HP6 C24 C CH2 0.000 -2.477 0.334 0.000
HP6 H241 H H 0.000 -2.391 0.960 -0.891
HP6 H242 H H 0.000 -2.391 0.960 0.891
HP6 C23 C CH2 0.000 -3.832 -0.374 0.000
HP6 H231 H H 0.000 -3.916 -0.999 0.891
HP6 H232 H H 0.000 -3.916 -0.999 -0.891
HP6 C22 C CH2 0.000 -4.952 0.669 0.000
HP6 H221 H H 0.000 -4.866 1.294 -0.891
HP6 H222 H H 0.000 -4.866 1.294 0.891
HP6 C21 C CH2 0.000 -6.308 -0.039 0.000
HP6 H211 H H 0.000 -6.391 -0.665 0.891
HP6 H212 H H 0.000 -6.391 -0.665 -0.891
HP6 C20 C CH3 0.000 -7.429 1.003 0.000
HP6 H203 H H 0.000 -8.370 0.515 -0.001
HP6 H202 H H 0.000 -7.351 1.611 0.865
HP6 H201 H H 0.000 -7.349 1.612 -0.864
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
HP6 C26 n/a C25 START
HP6 H261 C26 . .
HP6 H262 C26 . .
HP6 H263 C26 . .
HP6 C25 C26 C24 .
HP6 H251 C25 . .
HP6 H252 C25 . .
HP6 C24 C25 C23 .
HP6 H241 C24 . .
HP6 H242 C24 . .
HP6 C23 C24 C22 .
HP6 H231 C23 . .
HP6 H232 C23 . .
HP6 C22 C23 C21 .
HP6 H221 C22 . .
HP6 H222 C22 . .
HP6 C21 C22 C20 .
HP6 H211 C21 . .
HP6 H212 C21 . .
HP6 C20 C21 H201 .
HP6 H203 C20 . .
HP6 H202 C20 . .
HP6 H201 C20 . 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
HP6 C20 C21 single 1.513 0.020
HP6 H201 C20 single 1.059 0.020
HP6 H202 C20 single 1.059 0.020
HP6 H203 C20 single 1.059 0.020
HP6 C21 C22 single 1.524 0.020
HP6 H211 C21 single 1.092 0.020
HP6 H212 C21 single 1.092 0.020
HP6 C22 C23 single 1.524 0.020
HP6 H221 C22 single 1.092 0.020
HP6 H222 C22 single 1.092 0.020
HP6 C23 C24 single 1.524 0.020
HP6 H231 C23 single 1.092 0.020
HP6 H232 C23 single 1.092 0.020
HP6 C24 C25 single 1.524 0.020
HP6 H241 C24 single 1.092 0.020
HP6 H242 C24 single 1.092 0.020
HP6 C25 C26 single 1.513 0.020
HP6 H251 C25 single 1.092 0.020
HP6 H252 C25 single 1.092 0.020
HP6 H261 C26 single 1.059 0.020
HP6 H262 C26 single 1.059 0.020
HP6 H263 C26 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
HP6 H261 C26 H262 109.470 3.000
HP6 H261 C26 H263 109.470 3.000
HP6 H262 C26 H263 109.470 3.000
HP6 H261 C26 C25 109.470 3.000
HP6 H262 C26 C25 109.470 3.000
HP6 H263 C26 C25 109.470 3.000
HP6 C26 C25 H251 109.470 3.000
HP6 C26 C25 H252 109.470 3.000
HP6 C26 C25 C24 111.000 3.000
HP6 H251 C25 H252 107.900 3.000
HP6 H251 C25 C24 109.470 3.000
HP6 H252 C25 C24 109.470 3.000
HP6 C25 C24 H241 109.470 3.000
HP6 C25 C24 H242 109.470 3.000
HP6 C25 C24 C23 111.000 3.000
HP6 H241 C24 H242 107.900 3.000
HP6 H241 C24 C23 109.470 3.000
HP6 H242 C24 C23 109.470 3.000
HP6 C24 C23 H231 109.470 3.000
HP6 C24 C23 H232 109.470 3.000
HP6 C24 C23 C22 111.000 3.000
HP6 H231 C23 H232 107.900 3.000
HP6 H231 C23 C22 109.470 3.000
HP6 H232 C23 C22 109.470 3.000
HP6 C23 C22 H221 109.470 3.000
HP6 C23 C22 H222 109.470 3.000
HP6 C23 C22 C21 111.000 3.000
HP6 H221 C22 H222 107.900 3.000
HP6 H221 C22 C21 109.470 3.000
HP6 H222 C22 C21 109.470 3.000
HP6 C22 C21 H211 109.470 3.000
HP6 C22 C21 H212 109.470 3.000
HP6 C22 C21 C20 111.000 3.000
HP6 H211 C21 H212 107.900 3.000
HP6 H211 C21 C20 109.470 3.000
HP6 H212 C21 C20 109.470 3.000
HP6 C21 C20 H203 109.470 3.000
HP6 C21 C20 H202 109.470 3.000
HP6 C21 C20 H201 109.470 3.000
HP6 H203 C20 H202 109.470 3.000
HP6 H203 C20 H201 109.470 3.000
HP6 H202 C20 H201 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
HP6 var_1 H263 C26 C25 C24 60.032 20.000 3
HP6 var_2 C26 C25 C24 C23 180.000 20.000 3
HP6 var_3 C25 C24 C23 C22 180.000 20.000 3
HP6 var_4 C24 C23 C22 C21 180.000 20.000 3
HP6 var_5 C23 C22 C21 C20 180.000 20.000 3
HP6 var_6 C22 C21 C20 H201 59.937 20.000 3
# ------------------------------------------------------
|
