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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
HTX HTX 'heptan-2-one ' non-polymer 22 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTX
#
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
HTX O2 O O 0.000 0.000 0.000 0.000
HTX C2 C C 0.000 -0.442 -1.124 0.000
HTX C1 C CH3 0.000 0.495 -2.304 0.000
HTX H1B H H 0.000 0.325 -2.892 0.865
HTX H1A H H 0.000 0.325 -2.892 -0.865
HTX H1 H H 0.000 1.498 -1.961 0.000
HTX C3 C CH2 0.000 -1.933 -1.346 0.000
HTX H3 H H 0.000 -2.216 -1.910 0.891
HTX H3A H H 0.000 -2.216 -1.910 -0.891
HTX C5 C CH2 0.000 -2.651 0.004 0.000
HTX H5 H H 0.000 -2.365 0.567 -0.891
HTX H5A H H 0.000 -2.365 0.567 0.891
HTX C11 C CH2 0.000 -4.164 -0.220 0.000
HTX H11 H H 0.000 -4.447 -0.784 0.891
HTX H11A H H 0.000 -4.447 -0.784 -0.891
HTX C12 C CH2 0.000 -4.881 1.131 0.000
HTX H12 H H 0.000 -4.595 1.694 -0.891
HTX H12A H H 0.000 -4.595 1.694 0.891
HTX C13 C CH3 0.000 -6.394 0.905 0.000
HTX H13B H H 0.000 -6.673 0.358 -0.865
HTX H13A H H 0.000 -6.673 0.358 0.865
HTX H13 H H 0.000 -6.895 1.840 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
HTX O2 n/a C2 START
HTX C2 O2 C3 .
HTX C1 C2 H1 .
HTX H1B C1 . .
HTX H1A C1 . .
HTX H1 C1 . .
HTX C3 C2 C5 .
HTX H3 C3 . .
HTX H3A C3 . .
HTX C5 C3 C11 .
HTX H5 C5 . .
HTX H5A C5 . .
HTX C11 C5 C12 .
HTX H11 C11 . .
HTX H11A C11 . .
HTX C12 C11 C13 .
HTX H12 C12 . .
HTX H12A C12 . .
HTX C13 C12 H13 .
HTX H13B C13 . .
HTX H13A C13 . .
HTX H13 C13 . 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
HTX C1 C2 single 1.500 0.020
HTX C2 O2 double 1.220 0.020
HTX C3 C2 single 1.510 0.020
HTX C5 C3 single 1.524 0.020
HTX C11 C5 single 1.524 0.020
HTX C12 C11 single 1.524 0.020
HTX C13 C12 single 1.513 0.020
HTX H1 C1 single 1.059 0.020
HTX H1A C1 single 1.059 0.020
HTX H1B C1 single 1.059 0.020
HTX H3 C3 single 1.092 0.020
HTX H3A C3 single 1.092 0.020
HTX H5 C5 single 1.092 0.020
HTX H5A C5 single 1.092 0.020
HTX H11 C11 single 1.092 0.020
HTX H11A C11 single 1.092 0.020
HTX H12 C12 single 1.092 0.020
HTX H12A C12 single 1.092 0.020
HTX H13 C13 single 1.059 0.020
HTX H13A C13 single 1.059 0.020
HTX H13B C13 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
HTX O2 C2 C1 123.000 3.000
HTX O2 C2 C3 120.500 3.000
HTX C1 C2 C3 120.000 3.000
HTX C2 C1 H1B 109.470 3.000
HTX C2 C1 H1A 109.470 3.000
HTX C2 C1 H1 109.470 3.000
HTX H1B C1 H1A 109.470 3.000
HTX H1B C1 H1 109.470 3.000
HTX H1A C1 H1 109.470 3.000
HTX C2 C3 H3 109.470 3.000
HTX C2 C3 H3A 109.470 3.000
HTX C2 C3 C5 109.470 3.000
HTX H3 C3 H3A 107.900 3.000
HTX H3 C3 C5 109.470 3.000
HTX H3A C3 C5 109.470 3.000
HTX C3 C5 H5 109.470 3.000
HTX C3 C5 H5A 109.470 3.000
HTX C3 C5 C11 111.000 3.000
HTX H5 C5 H5A 107.900 3.000
HTX H5 C5 C11 109.470 3.000
HTX H5A C5 C11 109.470 3.000
HTX C5 C11 H11 109.470 3.000
HTX C5 C11 H11A 109.470 3.000
HTX C5 C11 C12 111.000 3.000
HTX H11 C11 H11A 107.900 3.000
HTX H11 C11 C12 109.470 3.000
HTX H11A C11 C12 109.470 3.000
HTX C11 C12 H12 109.470 3.000
HTX C11 C12 H12A 109.470 3.000
HTX C11 C12 C13 111.000 3.000
HTX H12 C12 H12A 107.900 3.000
HTX H12 C12 C13 109.470 3.000
HTX H12A C12 C13 109.470 3.000
HTX C12 C13 H13B 109.470 3.000
HTX C12 C13 H13A 109.470 3.000
HTX C12 C13 H13 109.470 3.000
HTX H13B C13 H13A 109.470 3.000
HTX H13B C13 H13 109.470 3.000
HTX H13A C13 H13 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
HTX var_1 O2 C2 C1 H1 0.000 20.000 1
HTX var_2 O2 C2 C3 C5 0.000 20.000 3
HTX var_3 C2 C3 C5 C11 180.000 20.000 3
HTX var_4 C3 C5 C11 C12 180.000 20.000 3
HTX var_5 C5 C11 C12 C13 180.000 20.000 3
HTX var_6 C11 C12 C13 H13 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
HTX plan-1 C2 0.020
HTX plan-1 C1 0.000
HTX plan-1 O2 0.000
HTX plan-1 C3 0.000
# ------------------------------------------------------
|
