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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
244 244 '[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BEN' non-polymer 31 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_244
#
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
244 N17 N NS 0.000 0.000 0.000 0.000
244 C14 C CSP 0.000 -0.777 -0.777 -0.285
244 C13 C CH2 0.000 -1.784 -1.785 -0.656
244 H131 H H 0.000 -2.170 -1.562 -1.653
244 H132 H H 0.000 -2.604 -1.761 0.065
244 C2 C CR6 0.000 -1.150 -3.152 -0.654
244 C3 C CR56 0.000 -0.566 -3.647 -1.812
244 O9 O O2 0.000 -0.416 -3.146 -3.057
244 C10 C CR5 0.000 0.233 -4.021 -3.849
244 C11 C CR15 0.000 0.531 -5.142 -3.151
244 H11 H H 0.000 1.043 -6.022 -3.520
244 C4 C CR56 0.000 0.020 -4.923 -1.797
244 C5 C CR16 0.000 0.015 -5.684 -0.626
244 H5 H H 0.000 0.469 -6.667 -0.613
244 C6 C CR6 0.000 -0.573 -5.174 0.515
244 O12 O OH1 0.000 -0.583 -5.909 1.659
244 H12 H H 0.000 -1.383 -6.452 1.686
244 C1 C CR16 0.000 -1.152 -3.909 0.498
244 H1 H H 0.000 -1.608 -3.515 1.398
244 C18 C CR6 0.000 0.563 -3.792 -5.272
244 C23 C CR16 0.000 0.200 -2.596 -5.892
244 H23 H H 0.000 -0.326 -1.833 -5.331
244 C22 C CR16 0.000 0.511 -2.387 -7.218
244 H22 H H 0.000 0.230 -1.459 -7.699
244 C21 C CR6 0.000 1.184 -3.365 -7.938
244 O28 O OH1 0.000 1.488 -3.156 -9.245
244 H28 H H 0.000 2.357 -2.737 -9.310
244 C20 C CR16 0.000 1.544 -4.558 -7.327
244 H20 H H 0.000 2.063 -5.321 -7.893
244 C19 C CR16 0.000 1.241 -4.773 -5.999
244 H19 H H 0.000 1.527 -5.701 -5.521
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
244 N17 n/a C14 START
244 C14 N17 C13 .
244 C13 C14 C2 .
244 H131 C13 . .
244 H132 C13 . .
244 C2 C13 C3 .
244 C3 C2 O9 .
244 O9 C3 C10 .
244 C10 O9 C18 .
244 C11 C10 C4 .
244 H11 C11 . .
244 C4 C11 C5 .
244 C5 C4 C6 .
244 H5 C5 . .
244 C6 C5 C1 .
244 O12 C6 H12 .
244 H12 O12 . .
244 C1 C6 H1 .
244 H1 C1 . .
244 C18 C10 C23 .
244 C23 C18 C22 .
244 H23 C23 . .
244 C22 C23 C21 .
244 H22 C22 . .
244 C21 C22 C20 .
244 O28 C21 H28 .
244 H28 O28 . .
244 C20 C21 C19 .
244 H20 C20 . .
244 C19 C20 H19 .
244 H19 C19 . END
244 C1 C2 . ADD
244 C3 C4 . ADD
244 C18 C19 . 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
244 C1 C2 double 1.390 0.020
244 C1 C6 single 1.390 0.020
244 H1 C1 single 1.083 0.020
244 C3 C2 single 1.490 0.020
244 C2 C13 single 1.511 0.020
244 C3 C4 double 1.490 0.020
244 O9 C3 single 1.329 0.020
244 C5 C4 single 1.390 0.020
244 C4 C11 single 1.440 0.020
244 C6 C5 double 1.390 0.020
244 H5 C5 single 1.083 0.020
244 O12 C6 single 1.362 0.020
244 C10 O9 single 1.370 0.020
244 C11 C10 double 1.387 0.020
244 C18 C10 single 1.490 0.020
244 H11 C11 single 1.083 0.020
244 H12 O12 single 0.967 0.020
244 C13 C14 single 1.470 0.020
244 H131 C13 single 1.092 0.020
244 H132 C13 single 1.092 0.020
244 C14 N17 triple 1.158 0.020
244 C18 C19 double 1.390 0.020
244 C23 C18 single 1.390 0.020
244 C19 C20 single 1.390 0.020
244 H19 C19 single 1.083 0.020
244 C20 C21 double 1.390 0.020
244 H20 C20 single 1.083 0.020
244 C21 C22 single 1.390 0.020
244 O28 C21 single 1.362 0.020
244 C22 C23 double 1.390 0.020
244 H22 C22 single 1.083 0.020
244 H23 C23 single 1.083 0.020
244 H28 O28 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
244 N17 C14 C13 180.000 3.000
244 C14 C13 H131 109.500 3.000
244 C14 C13 H132 109.500 3.000
244 C14 C13 C2 109.500 3.000
244 H131 C13 H132 107.900 3.000
244 H131 C13 C2 109.470 3.000
244 H132 C13 C2 109.470 3.000
244 C13 C2 C3 120.000 3.000
244 C13 C2 C1 120.000 3.000
244 C3 C2 C1 120.000 3.000
244 C2 C3 O9 120.000 3.000
244 C2 C3 C4 120.000 3.000
244 O9 C3 C4 120.000 3.000
244 C3 O9 C10 120.000 3.000
244 O9 C10 C11 108.000 3.000
244 O9 C10 C18 126.000 3.000
244 C11 C10 C18 126.000 3.000
244 C10 C11 H11 126.000 3.000
244 C10 C11 C4 108.000 3.000
244 H11 C11 C4 108.000 3.000
244 C11 C4 C5 126.000 3.000
244 C11 C4 C3 120.000 3.000
244 C5 C4 C3 120.000 3.000
244 C4 C5 H5 120.000 3.000
244 C4 C5 C6 120.000 3.000
244 H5 C5 C6 120.000 3.000
244 C5 C6 O12 120.000 3.000
244 C5 C6 C1 120.000 3.000
244 O12 C6 C1 120.000 3.000
244 C6 O12 H12 109.470 3.000
244 C6 C1 H1 120.000 3.000
244 C6 C1 C2 120.000 3.000
244 H1 C1 C2 120.000 3.000
244 C10 C18 C23 120.000 3.000
244 C10 C18 C19 120.000 3.000
244 C23 C18 C19 120.000 3.000
244 C18 C23 H23 120.000 3.000
244 C18 C23 C22 120.000 3.000
244 H23 C23 C22 120.000 3.000
244 C23 C22 H22 120.000 3.000
244 C23 C22 C21 120.000 3.000
244 H22 C22 C21 120.000 3.000
244 C22 C21 O28 120.000 3.000
244 C22 C21 C20 120.000 3.000
244 O28 C21 C20 120.000 3.000
244 C21 O28 H28 109.470 3.000
244 C21 C20 H20 120.000 3.000
244 C21 C20 C19 120.000 3.000
244 H20 C20 C19 120.000 3.000
244 C20 C19 H19 120.000 3.000
244 C20 C19 C18 120.000 3.000
244 H19 C19 C18 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
244 var_1 N17 C14 C13 C2 38.734 20.000 1
244 var_2 C14 C13 C2 C3 -89.992 20.000 2
244 CONST_1 C13 C2 C3 O9 0.000 0.000 0
244 CONST_2 C2 C3 C4 C11 180.000 0.000 0
244 CONST_3 C2 C3 O9 C10 180.000 0.000 0
244 CONST_4 C3 O9 C10 C18 180.000 0.000 0
244 CONST_5 O9 C10 C11 C4 0.000 0.000 0
244 CONST_6 C10 C11 C4 C5 180.000 0.000 0
244 CONST_7 C11 C4 C5 C6 180.000 0.000 0
244 CONST_8 C4 C5 C6 C1 0.000 0.000 0
244 var_3 C5 C6 O12 H12 -90.040 20.000 1
244 CONST_9 C5 C6 C1 C2 0.000 0.000 0
244 CONST_10 C6 C1 C2 C13 180.000 0.000 0
244 var_4 O9 C10 C18 C23 0.058 20.000 1
244 CONST_11 C10 C18 C19 C20 180.000 0.000 0
244 CONST_12 C10 C18 C23 C22 180.000 0.000 0
244 CONST_13 C18 C23 C22 C21 0.000 0.000 0
244 CONST_14 C23 C22 C21 C20 0.000 0.000 0
244 var_5 C22 C21 O28 H28 89.941 20.000 1
244 CONST_15 C22 C21 C20 C19 0.000 0.000 0
244 CONST_16 C21 C20 C19 C18 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
244 plan-1 C1 0.020
244 plan-1 C2 0.020
244 plan-1 C6 0.020
244 plan-1 H1 0.020
244 plan-1 C5 0.020
244 plan-1 C3 0.020
244 plan-1 C13 0.020
244 plan-1 C4 0.020
244 plan-1 O9 0.020
244 plan-1 C10 0.020
244 plan-1 C11 0.020
244 plan-1 H5 0.020
244 plan-1 O12 0.020
244 plan-1 C18 0.020
244 plan-1 H11 0.020
244 plan-2 C18 0.020
244 plan-2 C10 0.020
244 plan-2 C19 0.020
244 plan-2 C23 0.020
244 plan-2 C20 0.020
244 plan-2 C21 0.020
244 plan-2 C22 0.020
244 plan-2 H19 0.020
244 plan-2 H20 0.020
244 plan-2 O28 0.020
244 plan-2 H22 0.020
244 plan-2 H23 0.020
# ------------------------------------------------------
|
