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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
397 397 '2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL ' non-polymer 27 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_397
#
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
397 O24 O OH1 0.000 0.000 0.000 0.000
397 H24 H H 0.000 0.318 0.912 0.052
397 C16 C CR6 0.000 -1.339 0.000 -0.235
397 C15 C CR16 0.000 -1.813 -0.004 -1.539
397 H15 H H 0.000 -1.116 -0.008 -2.367
397 C14 C CR16 0.000 -3.169 -0.004 -1.782
397 H14 H H 0.000 -3.538 -0.008 -2.801
397 C17 C CR16 0.000 -2.229 0.000 0.831
397 H17 H H 0.000 -1.855 -0.003 1.847
397 C18 C CR16 0.000 -3.587 0.004 0.597
397 H18 H H 0.000 -4.281 0.010 1.429
397 C13 C CR6 0.000 -4.067 0.001 -0.714
397 C11 C CR5 0.000 -5.524 0.000 -0.968
397 O10 O O2 0.000 -6.094 -0.004 -2.188
397 C3 C CR56 0.000 -7.441 -0.002 -2.088
397 C2 C CR16 0.000 -8.463 -0.005 -3.029
397 H2 H H 0.000 -8.226 -0.010 -4.085
397 C12 C CR15 0.000 -6.481 -0.001 -0.012
397 H12 H H 0.000 -6.330 -0.005 1.060
397 C4 C CR56 0.000 -7.763 0.004 -0.720
397 C5 C CR16 0.000 -9.098 0.007 -0.313
397 H5 H H 0.000 -9.347 0.010 0.741
397 C6 C CR6 0.000 -10.100 0.005 -1.265
397 O23 O OH1 0.000 -11.404 0.009 -0.877
397 H23 H H 0.000 -11.714 -0.902 -0.782
397 C1 C CR16 0.000 -9.779 -0.001 -2.618
397 H1 H H 0.000 -10.571 -0.002 -3.357
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
397 O24 n/a C16 START
397 H24 O24 . .
397 C16 O24 C17 .
397 C15 C16 C14 .
397 H15 C15 . .
397 C14 C15 H14 .
397 H14 C14 . .
397 C17 C16 C18 .
397 H17 C17 . .
397 C18 C17 C13 .
397 H18 C18 . .
397 C13 C18 C11 .
397 C11 C13 C12 .
397 O10 C11 C3 .
397 C3 O10 C2 .
397 C2 C3 H2 .
397 H2 C2 . .
397 C12 C11 C4 .
397 H12 C12 . .
397 C4 C12 C5 .
397 C5 C4 C6 .
397 H5 C5 . .
397 C6 C5 C1 .
397 O23 C6 H23 .
397 H23 O23 . .
397 C1 C6 H1 .
397 H1 C1 . END
397 C1 C2 . ADD
397 C3 C4 . ADD
397 C13 C14 . 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
397 C1 C2 double 1.390 0.020
397 C1 C6 single 1.390 0.020
397 H1 C1 single 1.083 0.020
397 C2 C3 single 1.390 0.020
397 H2 C2 single 1.083 0.020
397 C3 C4 double 1.490 0.020
397 C3 O10 single 1.329 0.020
397 C5 C4 single 1.390 0.020
397 C4 C12 single 1.440 0.020
397 C6 C5 double 1.390 0.020
397 H5 C5 single 1.083 0.020
397 O23 C6 single 1.362 0.020
397 O10 C11 single 1.370 0.020
397 C12 C11 double 1.387 0.020
397 C11 C13 single 1.490 0.020
397 H12 C12 single 1.083 0.020
397 C13 C14 double 1.390 0.020
397 C13 C18 single 1.390 0.020
397 C14 C15 single 1.390 0.020
397 H14 C14 single 1.083 0.020
397 C15 C16 double 1.390 0.020
397 H15 C15 single 1.083 0.020
397 C17 C16 single 1.390 0.020
397 C16 O24 single 1.362 0.020
397 C18 C17 double 1.390 0.020
397 H17 C17 single 1.083 0.020
397 H18 C18 single 1.083 0.020
397 H23 O23 single 0.967 0.020
397 H24 O24 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
397 H24 O24 C16 109.470 3.000
397 O24 C16 C15 120.000 3.000
397 O24 C16 C17 120.000 3.000
397 C15 C16 C17 120.000 3.000
397 C16 C15 H15 120.000 3.000
397 C16 C15 C14 120.000 3.000
397 H15 C15 C14 120.000 3.000
397 C15 C14 H14 120.000 3.000
397 C15 C14 C13 120.000 3.000
397 H14 C14 C13 120.000 3.000
397 C16 C17 H17 120.000 3.000
397 C16 C17 C18 120.000 3.000
397 H17 C17 C18 120.000 3.000
397 C17 C18 H18 120.000 3.000
397 C17 C18 C13 120.000 3.000
397 H18 C18 C13 120.000 3.000
397 C18 C13 C11 120.000 3.000
397 C18 C13 C14 120.000 3.000
397 C11 C13 C14 120.000 3.000
397 C13 C11 O10 126.000 3.000
397 C13 C11 C12 126.000 3.000
397 O10 C11 C12 108.000 3.000
397 C11 O10 C3 120.000 3.000
397 O10 C3 C2 120.000 3.000
397 O10 C3 C4 120.000 3.000
397 C2 C3 C4 120.000 3.000
397 C3 C2 H2 120.000 3.000
397 C3 C2 C1 120.000 3.000
397 H2 C2 C1 120.000 3.000
397 C11 C12 H12 126.000 3.000
397 C11 C12 C4 108.000 3.000
397 H12 C12 C4 108.000 3.000
397 C12 C4 C5 126.000 3.000
397 C12 C4 C3 120.000 3.000
397 C5 C4 C3 120.000 3.000
397 C4 C5 H5 120.000 3.000
397 C4 C5 C6 120.000 3.000
397 H5 C5 C6 120.000 3.000
397 C5 C6 O23 120.000 3.000
397 C5 C6 C1 120.000 3.000
397 O23 C6 C1 120.000 3.000
397 C6 O23 H23 109.470 3.000
397 C6 C1 H1 120.000 3.000
397 C6 C1 C2 120.000 3.000
397 H1 C1 C2 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
397 var_1 H24 O24 C16 C17 -90.255 20.000 1
397 CONST_1 O24 C16 C15 C14 180.000 0.000 0
397 CONST_2 C16 C15 C14 C13 0.000 0.000 0
397 CONST_3 O24 C16 C17 C18 180.000 0.000 0
397 CONST_4 C16 C17 C18 C13 0.000 0.000 0
397 CONST_5 C17 C18 C13 C11 180.000 0.000 0
397 CONST_6 C18 C13 C14 C15 0.000 0.000 0
397 var_2 C18 C13 C11 C12 -0.239 20.000 1
397 CONST_7 C13 C11 O10 C3 180.000 0.000 0
397 CONST_8 C11 O10 C3 C2 180.000 0.000 0
397 CONST_9 O10 C3 C4 C12 0.000 0.000 0
397 CONST_10 O10 C3 C2 C1 180.000 0.000 0
397 CONST_11 C13 C11 C12 C4 180.000 0.000 0
397 CONST_12 C11 C12 C4 C5 180.000 0.000 0
397 CONST_13 C12 C4 C5 C6 180.000 0.000 0
397 CONST_14 C4 C5 C6 C1 0.000 0.000 0
397 var_3 C5 C6 O23 H23 -89.977 20.000 1
397 CONST_15 C5 C6 C1 C2 0.000 0.000 0
397 CONST_16 C6 C1 C2 C3 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
397 plan-1 C1 0.020
397 plan-1 C2 0.020
397 plan-1 C6 0.020
397 plan-1 H1 0.020
397 plan-1 C5 0.020
397 plan-1 C3 0.020
397 plan-1 H2 0.020
397 plan-1 C4 0.020
397 plan-1 O10 0.020
397 plan-1 C11 0.020
397 plan-1 C12 0.020
397 plan-1 H5 0.020
397 plan-1 O23 0.020
397 plan-1 C13 0.020
397 plan-1 H12 0.020
397 plan-2 C13 0.020
397 plan-2 C11 0.020
397 plan-2 C14 0.020
397 plan-2 C18 0.020
397 plan-2 C15 0.020
397 plan-2 C16 0.020
397 plan-2 C17 0.020
397 plan-2 H14 0.020
397 plan-2 H15 0.020
397 plan-2 O24 0.020
397 plan-2 H17 0.020
397 plan-2 H18 0.020
# ------------------------------------------------------
|
