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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
7CL 7CL '1-chloropentane ' non-polymer 17 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7CL
#
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
7CL C5 C CH3 0.000 0.000 0.000 0.000
7CL H5 H H 0.000 0.773 0.726 -0.002
7CL H5A H H 0.000 0.090 -0.605 0.866
7CL H5B H H 0.000 0.090 -0.609 -0.863
7CL C4 C CH2 0.000 -1.362 0.698 -0.002
7CL H4 H H 0.000 -1.450 1.320 -0.895
7CL H4A H H 0.000 -1.450 1.325 0.887
7CL C3 C CH2 0.000 -2.473 -0.354 0.001
7CL H3 H H 0.000 -2.383 -0.976 0.894
7CL H3A H H 0.000 -2.383 -0.981 -0.888
7CL C2 C CH2 0.000 -3.835 0.343 -0.001
7CL H2 H H 0.000 -3.924 0.966 -0.894
7CL H2A H H 0.000 -3.924 0.971 0.888
7CL C1 C CH2 0.000 -4.946 -0.708 0.002
7CL H1A H H 0.000 -4.855 -1.330 0.895
7CL H1 H H 0.000 -4.855 -1.335 -0.888
7CL CL1 CL CL 0.000 -6.551 0.114 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
7CL C5 n/a C4 START
7CL H5 C5 . .
7CL H5A C5 . .
7CL H5B C5 . .
7CL C4 C5 C3 .
7CL H4 C4 . .
7CL H4A C4 . .
7CL C3 C4 C2 .
7CL H3 C3 . .
7CL H3A C3 . .
7CL C2 C3 C1 .
7CL H2 C2 . .
7CL H2A C2 . .
7CL C1 C2 CL1 .
7CL H1A C1 . .
7CL H1 C1 . .
7CL CL1 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
7CL CL1 C1 single 1.790 0.020
7CL C1 C2 single 1.524 0.020
7CL H1 C1 single 1.092 0.020
7CL H1A C1 single 1.092 0.020
7CL C2 C3 single 1.524 0.020
7CL H2 C2 single 1.092 0.020
7CL H2A C2 single 1.092 0.020
7CL C3 C4 single 1.524 0.020
7CL H3 C3 single 1.092 0.020
7CL H3A C3 single 1.092 0.020
7CL C4 C5 single 1.513 0.020
7CL H4 C4 single 1.092 0.020
7CL H4A C4 single 1.092 0.020
7CL H5 C5 single 1.059 0.020
7CL H5A C5 single 1.059 0.020
7CL H5B C5 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
7CL H5 C5 H5A 109.470 3.000
7CL H5 C5 H5B 109.470 3.000
7CL H5A C5 H5B 109.470 3.000
7CL H5 C5 C4 109.470 3.000
7CL H5A C5 C4 109.470 3.000
7CL H5B C5 C4 109.470 3.000
7CL C5 C4 H4 109.470 3.000
7CL C5 C4 H4A 109.470 3.000
7CL C5 C4 C3 111.000 3.000
7CL H4 C4 H4A 107.900 3.000
7CL H4 C4 C3 109.470 3.000
7CL H4A C4 C3 109.470 3.000
7CL C4 C3 H3 109.470 3.000
7CL C4 C3 H3A 109.470 3.000
7CL C4 C3 C2 111.000 3.000
7CL H3 C3 H3A 107.900 3.000
7CL H3 C3 C2 109.470 3.000
7CL H3A C3 C2 109.470 3.000
7CL C3 C2 H2 109.470 3.000
7CL C3 C2 H2A 109.470 3.000
7CL C3 C2 C1 111.000 3.000
7CL H2 C2 H2A 107.900 3.000
7CL H2 C2 C1 109.470 3.000
7CL H2A C2 C1 109.470 3.000
7CL C2 C1 H1A 109.470 3.000
7CL C2 C1 H1 109.470 3.000
7CL C2 C1 CL1 109.500 3.000
7CL H1A C1 H1 107.900 3.000
7CL H1A C1 CL1 109.500 3.000
7CL H1 C1 CL1 109.500 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
7CL var_1 H5B C5 C4 C3 60.017 20.000 3
7CL var_2 C5 C4 C3 C2 180.000 20.000 3
7CL var_3 C4 C3 C2 C1 -180.000 20.000 3
7CL var_4 C3 C2 C1 CL1 179.988 20.000 3
# ------------------------------------------------------
|
