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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
HCC HCC '2',4,4'-TRIHYDROXYCHALCONE ' non-polymer 31 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HCC
#
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
HCC O17 O O 0.000 0.000 0.000 0.000
HCC C7 C C 0.000 -1.181 -0.005 -0.301
HCC C4 C CR6 0.000 -1.580 -0.008 -1.721
HCC C3 C CR16 0.000 -2.934 -0.014 -2.068
HCC H3 H H 0.000 -3.692 -0.016 -1.295
HCC C2 C CR16 0.000 -3.302 -0.017 -3.393
HCC H2 H H 0.000 -4.351 -0.021 -3.662
HCC C5 C CR6 0.000 -0.603 0.000 -2.727
HCC O10 O OH1 0.000 0.714 0.006 -2.398
HCC H10 H H 0.000 1.022 0.919 -2.324
HCC C6 C CR16 0.000 -0.986 -0.008 -4.057
HCC H6 H H 0.000 -0.235 -0.009 -4.837
HCC C1 C CR6 0.000 -2.332 -0.014 -4.391
HCC O19 O OH1 0.000 -2.704 -0.016 -5.696
HCC H19 H H 0.000 -2.796 0.895 -6.006
HCC C8 C C1 0.000 -2.201 -0.007 0.745
HCC H8 H H 0.000 -3.245 -0.010 0.480
HCC C9 C C1 0.000 -1.835 -0.004 2.046
HCC H9 H H 0.000 -0.791 0.001 2.311
HCC C11 C CR6 0.000 -2.861 -0.006 3.097
HCC C16 C CR16 0.000 -4.218 -0.012 2.755
HCC H16 H H 0.000 -4.514 -0.010 1.713
HCC C15 C CR16 0.000 -5.175 -0.020 3.744
HCC H15 H H 0.000 -6.225 -0.032 3.480
HCC C14 C CR6 0.000 -4.795 -0.011 5.082
HCC O18 O OH1 0.000 -5.743 -0.012 6.053
HCC H18 H H 0.000 -5.970 0.899 6.282
HCC C13 C CR16 0.000 -3.450 -0.005 5.427
HCC H13 H H 0.000 -3.160 -0.002 6.471
HCC C12 C CR16 0.000 -2.485 -0.003 4.446
HCC H12 H H 0.000 -1.436 0.000 4.717
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
HCC O17 n/a C7 START
HCC C7 O17 C8 .
HCC C4 C7 C5 .
HCC C3 C4 C2 .
HCC H3 C3 . .
HCC C2 C3 H2 .
HCC H2 C2 . .
HCC C5 C4 C6 .
HCC O10 C5 H10 .
HCC H10 O10 . .
HCC C6 C5 C1 .
HCC H6 C6 . .
HCC C1 C6 O19 .
HCC O19 C1 H19 .
HCC H19 O19 . .
HCC C8 C7 C9 .
HCC H8 C8 . .
HCC C9 C8 C11 .
HCC H9 C9 . .
HCC C11 C9 C16 .
HCC C16 C11 C15 .
HCC H16 C16 . .
HCC C15 C16 C14 .
HCC H15 C15 . .
HCC C14 C15 C13 .
HCC O18 C14 H18 .
HCC H18 O18 . .
HCC C13 C14 C12 .
HCC H13 C13 . .
HCC C12 C13 H12 .
HCC H12 C12 . END
HCC C1 C2 . ADD
HCC C11 C12 . ADD
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
HCC C1 C2 double 1.390 0.020
HCC C1 C6 single 1.390 0.020
HCC O19 C1 single 1.362 0.020
HCC C2 C3 single 1.390 0.020
HCC H2 C2 single 1.083 0.020
HCC C3 C4 double 1.390 0.020
HCC H3 C3 single 1.083 0.020
HCC C5 C4 single 1.487 0.020
HCC C4 C7 single 1.500 0.020
HCC C6 C5 double 1.390 0.020
HCC O10 C5 single 1.362 0.020
HCC H6 C6 single 1.083 0.020
HCC C8 C7 single 1.475 0.020
HCC C7 O17 double 1.220 0.020
HCC C9 C8 double 1.330 0.020
HCC H8 C8 single 1.077 0.020
HCC C11 C9 single 1.480 0.020
HCC H9 C9 single 1.077 0.020
HCC H10 O10 single 0.967 0.020
HCC C11 C12 double 1.390 0.020
HCC C16 C11 single 1.390 0.020
HCC C12 C13 single 1.390 0.020
HCC H12 C12 single 1.083 0.020
HCC C13 C14 double 1.390 0.020
HCC H13 C13 single 1.083 0.020
HCC C14 C15 single 1.390 0.020
HCC O18 C14 single 1.362 0.020
HCC C15 C16 double 1.390 0.020
HCC H15 C15 single 1.083 0.020
HCC H16 C16 single 1.083 0.020
HCC H18 O18 single 0.967 0.020
HCC H19 O19 single 0.967 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
HCC O17 C7 C4 120.500 3.000
HCC O17 C7 C8 120.500 3.000
HCC C4 C7 C8 120.000 3.000
HCC C7 C4 C3 120.000 3.000
HCC C7 C4 C5 120.000 3.000
HCC C3 C4 C5 120.000 3.000
HCC C4 C3 H3 120.000 3.000
HCC C4 C3 C2 120.000 3.000
HCC H3 C3 C2 120.000 3.000
HCC C3 C2 H2 120.000 3.000
HCC C3 C2 C1 120.000 3.000
HCC H2 C2 C1 120.000 3.000
HCC C4 C5 O10 120.000 3.000
HCC C4 C5 C6 120.000 3.000
HCC O10 C5 C6 120.000 3.000
HCC C5 O10 H10 109.470 3.000
HCC C5 C6 H6 120.000 3.000
HCC C5 C6 C1 120.000 3.000
HCC H6 C6 C1 120.000 3.000
HCC C6 C1 O19 120.000 3.000
HCC C6 C1 C2 120.000 3.000
HCC O19 C1 C2 120.000 3.000
HCC C1 O19 H19 109.470 3.000
HCC C7 C8 H8 120.000 3.000
HCC C7 C8 C9 120.000 3.000
HCC H8 C8 C9 120.000 3.000
HCC C8 C9 H9 120.000 3.000
HCC C8 C9 C11 120.000 3.000
HCC H9 C9 C11 120.000 3.000
HCC C9 C11 C16 120.000 3.000
HCC C9 C11 C12 120.000 3.000
HCC C16 C11 C12 120.000 3.000
HCC C11 C16 H16 120.000 3.000
HCC C11 C16 C15 120.000 3.000
HCC H16 C16 C15 120.000 3.000
HCC C16 C15 H15 120.000 3.000
HCC C16 C15 C14 120.000 3.000
HCC H15 C15 C14 120.000 3.000
HCC C15 C14 O18 120.000 3.000
HCC C15 C14 C13 120.000 3.000
HCC O18 C14 C13 120.000 3.000
HCC C14 O18 H18 109.470 3.000
HCC C14 C13 H13 120.000 3.000
HCC C14 C13 C12 120.000 3.000
HCC H13 C13 C12 120.000 3.000
HCC C13 C12 H12 120.000 3.000
HCC C13 C12 C11 120.000 3.000
HCC H12 C12 C11 120.000 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
HCC var_1 O17 C7 C4 C5 -0.265 20.000 1
HCC CONST_1 C7 C4 C3 C2 180.000 0.000 0
HCC CONST_2 C4 C3 C2 C1 0.000 0.000 0
HCC CONST_3 C7 C4 C5 C6 180.000 0.000 0
HCC var_2 C4 C5 O10 H10 -90.480 20.000 1
HCC CONST_4 C4 C5 C6 C1 0.000 0.000 0
HCC CONST_5 C5 C6 C1 O19 180.000 0.000 0
HCC CONST_6 C6 C1 C2 C3 0.000 0.000 0
HCC var_3 C6 C1 O19 H19 -89.941 20.000 1
HCC var_4 O17 C7 C8 C9 -0.056 20.000 1
HCC CONST_7 C7 C8 C9 C11 -179.955 0.000 0
HCC var_5 C8 C9 C11 C16 -0.003 20.000 1
HCC CONST_8 C9 C11 C12 C13 180.000 0.000 0
HCC CONST_9 C9 C11 C16 C15 180.000 0.000 0
HCC CONST_10 C11 C16 C15 C14 0.000 0.000 0
HCC CONST_11 C16 C15 C14 C13 0.000 0.000 0
HCC var_6 C15 C14 O18 H18 -90.287 20.000 1
HCC CONST_12 C15 C14 C13 C12 0.000 0.000 0
HCC CONST_13 C14 C13 C12 C11 0.000 0.000 0
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
HCC plan-1 C1 0.020
HCC plan-1 C2 0.020
HCC plan-1 C6 0.020
HCC plan-1 O19 0.020
HCC plan-1 C3 0.020
HCC plan-1 C4 0.020
HCC plan-1 C5 0.020
HCC plan-1 H2 0.020
HCC plan-1 H3 0.020
HCC plan-1 C7 0.020
HCC plan-1 O10 0.020
HCC plan-1 H6 0.020
HCC plan-2 C7 0.020
HCC plan-2 C4 0.020
HCC plan-2 C8 0.020
HCC plan-2 O17 0.020
HCC plan-2 H8 0.020
HCC plan-3 C8 0.020
HCC plan-3 C7 0.020
HCC plan-3 C9 0.020
HCC plan-3 H8 0.020
HCC plan-3 C11 0.020
HCC plan-3 H9 0.020
HCC plan-4 C11 0.020
HCC plan-4 C9 0.020
HCC plan-4 C12 0.020
HCC plan-4 C16 0.020
HCC plan-4 C13 0.020
HCC plan-4 C14 0.020
HCC plan-4 C15 0.020
HCC plan-4 H12 0.020
HCC plan-4 H13 0.020
HCC plan-4 O18 0.020
HCC plan-4 H15 0.020
HCC plan-4 H16 0.020
HCC plan-4 H9 0.020
# ------------------------------------------------------
|
