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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
POL POL 'N-PROPANOL ' non-polymer 12 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POL
#
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
POL C3 C CH3 0.000 0.000 0.000 0.000
POL H31 H H 0.000 1.000 0.000 -0.352
POL H32 H H 0.000 -0.162 0.865 0.592
POL H33 H H 0.000 -0.163 -0.865 0.592
POL C2 C CH2 0.000 -0.964 0.000 -1.187
POL H21 H H 0.000 -0.793 -0.891 -1.795
POL H22 H H 0.000 -0.793 0.891 -1.795
POL C1 C CH2 0.000 -2.404 0.000 -0.675
POL H11 H H 0.000 -2.574 0.891 -0.067
POL H12 H H 0.000 -2.574 -0.891 -0.067
POL O O OH1 0.000 -3.306 0.000 -1.784
POL HO H H 0.000 -4.216 0.000 -1.459
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
POL C3 n/a C2 START
POL H31 C3 . .
POL H32 C3 . .
POL H33 C3 . .
POL C2 C3 C1 .
POL H21 C2 . .
POL H22 C2 . .
POL C1 C2 O .
POL H11 C1 . .
POL H12 C1 . .
POL O C1 HO .
POL HO O . 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
POL O C1 single 1.432 0.020
POL HO O single 0.967 0.020
POL C1 C2 single 1.524 0.020
POL H11 C1 single 1.092 0.020
POL H12 C1 single 1.092 0.020
POL C2 C3 single 1.513 0.020
POL H21 C2 single 1.092 0.020
POL H22 C2 single 1.092 0.020
POL H31 C3 single 1.059 0.020
POL H32 C3 single 1.059 0.020
POL H33 C3 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
POL H31 C3 H32 109.470 3.000
POL H31 C3 H33 109.470 3.000
POL H32 C3 H33 109.470 3.000
POL H31 C3 C2 109.470 3.000
POL H32 C3 C2 109.470 3.000
POL H33 C3 C2 109.470 3.000
POL C3 C2 H21 109.470 3.000
POL C3 C2 H22 109.470 3.000
POL C3 C2 C1 111.000 3.000
POL H21 C2 H22 107.900 3.000
POL H21 C2 C1 109.470 3.000
POL H22 C2 C1 109.470 3.000
POL C2 C1 H11 109.470 3.000
POL C2 C1 H12 109.470 3.000
POL C2 C1 O 109.470 3.000
POL H11 C1 H12 107.900 3.000
POL H11 C1 O 109.470 3.000
POL H12 C1 O 109.470 3.000
POL C1 O HO 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
POL var_1 H33 C3 C2 C1 59.986 20.000 3
POL var_2 C3 C2 C1 O 180.000 20.000 3
POL var_3 C2 C1 O HO 180.000 20.000 1
# ------------------------------------------------------
|
