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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
LLC LLC '[6-hydroxy-2-(4-hydroxyphenyl)-1-ben' non-polymer 58 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LLC
#
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
LLC O19 O O 0.000 0.000 0.000 0.000
LLC C18 C C 0.000 -1.045 0.300 0.551
LLC C1 C CR5 0.000 -1.097 0.411 2.008
LLC C2 C CR5 0.000 -1.339 -0.654 2.831
LLC S10 S S2 0.000 -1.331 -0.160 4.512
LLC C11 C CR56 0.000 -0.995 1.518 4.102
LLC C12 C CR56 0.000 -0.896 1.673 2.722
LLC C16 C CR16 0.000 -0.829 2.626 4.940
LLC H16 H H 0.000 -0.914 2.509 6.013
LLC C15 C CR6 0.000 -0.557 3.869 4.405
LLC O17 O OH1 0.000 -0.397 4.941 5.226
LLC HO17 H H 0.000 0.534 5.021 5.473
LLC C14 C CR16 0.000 -0.462 4.029 3.026
LLC H14 H H 0.000 -0.256 5.007 2.608
LLC C13 C CR16 0.000 -0.628 2.952 2.193
LLC H13 H H 0.000 -0.553 3.086 1.121
LLC C3 C CR6 0.000 -1.576 -2.033 2.367
LLC C9 C CR16 0.000 -0.708 -2.619 1.440
LLC H9 H H 0.000 0.139 -2.061 1.062
LLC C8 C CR16 0.000 -0.933 -3.908 1.009
LLC H8 H H 0.000 -0.264 -4.361 0.287
LLC C6 C CR6 0.000 -2.017 -4.627 1.498
LLC O7 O OH1 0.000 -2.235 -5.898 1.070
LLC HO7 H H 0.000 -2.866 -5.887 0.338
LLC C5 C CR16 0.000 -2.878 -4.051 2.423
LLC H5 H H 0.000 -3.722 -4.615 2.802
LLC C4 C CR16 0.000 -2.661 -2.762 2.860
LLC H4 H H 0.000 -3.330 -2.315 3.585
LLC C20 C CR6 0.000 -2.258 0.551 -0.254
LLC C33 C CR16 0.000 -3.426 1.003 0.365
LLC H33 H H 0.000 -3.444 1.170 1.435
LLC C32 C CR16 0.000 -4.556 1.236 -0.389
LLC H32 H H 0.000 -5.462 1.586 0.089
LLC C23 C CR6 0.000 -4.534 1.022 -1.762
LLC C22 C CR16 0.000 -3.372 0.576 -2.381
LLC H22 H H 0.000 -3.358 0.413 -3.452
LLC C21 C CR16 0.000 -2.238 0.342 -1.635
LLC H21 H H 0.000 -1.333 -0.004 -2.118
LLC O24 O O2 0.000 -5.649 1.254 -2.501
LLC C25 C CH2 0.000 -6.841 1.589 -1.789
LLC H251 H H 0.000 -6.704 2.546 -1.281
LLC H252 H H 0.000 -7.053 0.814 -1.050
LLC C26 C CH2 0.000 -8.010 1.694 -2.771
LLC H261 H H 0.000 -7.759 2.407 -3.559
LLC H262 H H 0.000 -8.901 2.037 -2.241
LLC N27 N NT 0.000 -8.269 0.376 -3.365
LLC C31 C CH2 0.000 -8.822 -0.558 -2.361
LLC H311 H H 0.000 -9.370 -0.031 -1.577
LLC H312 H H 0.000 -8.041 -1.172 -1.907
LLC C30 C CH2 0.000 -9.796 -1.463 -3.157
LLC H301 H H 0.000 -10.589 -1.889 -2.539
LLC H302 H H 0.000 -9.291 -2.263 -3.702
LLC C29 C CH2 0.000 -10.408 -0.455 -4.164
LLC H291 H H 0.000 -11.225 0.126 -3.731
LLC H292 H H 0.000 -10.752 -0.937 -5.082
LLC C28 C CH2 0.000 -9.223 0.480 -4.485
LLC H282 H H 0.000 -9.564 1.513 -4.579
LLC H281 H H 0.000 -8.733 0.174 -5.412
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
LLC O19 n/a C18 START
LLC C18 O19 C20 .
LLC C1 C18 C2 .
LLC C2 C1 C3 .
LLC S10 C2 C11 .
LLC C11 S10 C16 .
LLC C12 C11 . .
LLC C16 C11 C15 .
LLC H16 C16 . .
LLC C15 C16 C14 .
LLC O17 C15 HO17 .
LLC HO17 O17 . .
LLC C14 C15 C13 .
LLC H14 C14 . .
LLC C13 C14 H13 .
LLC H13 C13 . .
LLC C3 C2 C4 .
LLC C9 C3 C8 .
LLC H9 C9 . .
LLC C8 C9 C6 .
LLC H8 C8 . .
LLC C6 C8 C5 .
LLC O7 C6 HO7 .
LLC HO7 O7 . .
LLC C5 C6 H5 .
LLC H5 C5 . .
LLC C4 C3 H4 .
LLC H4 C4 . .
LLC C20 C18 C33 .
LLC C33 C20 C32 .
LLC H33 C33 . .
LLC C32 C33 C23 .
LLC H32 C32 . .
LLC C23 C32 O24 .
LLC C22 C23 C21 .
LLC H22 C22 . .
LLC C21 C22 H21 .
LLC H21 C21 . .
LLC O24 C23 C25 .
LLC C25 O24 C26 .
LLC H251 C25 . .
LLC H252 C25 . .
LLC C26 C25 N27 .
LLC H261 C26 . .
LLC H262 C26 . .
LLC N27 C26 C31 .
LLC C31 N27 C30 .
LLC H311 C31 . .
LLC H312 C31 . .
LLC C30 C31 C29 .
LLC H301 C30 . .
LLC H302 C30 . .
LLC C29 C30 C28 .
LLC H291 C29 . .
LLC H292 C29 . .
LLC C28 C29 H281 .
LLC H282 C28 . .
LLC H281 C28 . END
LLC C4 C5 . ADD
LLC C13 C12 . ADD
LLC C20 C21 . ADD
LLC C28 N27 . ADD
LLC C1 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
LLC C28 C29 single 1.524 0.020
LLC C29 C30 single 1.524 0.020
LLC C28 N27 single 1.469 0.020
LLC C30 C31 single 1.524 0.020
LLC C31 N27 single 1.469 0.020
LLC N27 C26 single 1.469 0.020
LLC C26 C25 single 1.524 0.020
LLC C25 O24 single 1.426 0.020
LLC O24 C23 single 1.370 0.020
LLC C22 C23 double 1.390 0.020
LLC C23 C32 single 1.390 0.020
LLC C21 C22 single 1.390 0.020
LLC C32 C33 double 1.390 0.020
LLC C20 C21 double 1.390 0.020
LLC C33 C20 single 1.390 0.020
LLC C20 C18 single 1.500 0.020
LLC C13 C14 double 1.390 0.020
LLC C14 C15 single 1.390 0.020
LLC C13 C12 single 1.390 0.020
LLC O17 C15 single 1.362 0.020
LLC C15 C16 double 1.390 0.020
LLC C1 C18 single 1.490 0.020
LLC C18 O19 double 1.220 0.020
LLC C8 C9 double 1.390 0.020
LLC C9 C3 single 1.390 0.020
LLC C1 C12 single 1.490 0.020
LLC C12 C11 double 1.490 0.020
LLC C2 C1 double 1.490 0.020
LLC C16 C11 single 1.390 0.020
LLC C11 S10 single 1.695 0.020
LLC C6 C8 single 1.390 0.020
LLC S10 C2 single 1.745 0.020
LLC C3 C2 single 1.490 0.020
LLC C4 C3 double 1.390 0.020
LLC O7 C6 single 1.362 0.020
LLC C5 C6 double 1.390 0.020
LLC C4 C5 single 1.390 0.020
LLC H4 C4 single 1.083 0.020
LLC H5 C5 single 1.083 0.020
LLC H8 C8 single 1.083 0.020
LLC H13 C13 single 1.083 0.020
LLC H21 C21 single 1.083 0.020
LLC H22 C22 single 1.083 0.020
LLC H261 C26 single 1.092 0.020
LLC H262 C26 single 1.092 0.020
LLC H281 C28 single 1.092 0.020
LLC H282 C28 single 1.092 0.020
LLC H33 C33 single 1.083 0.020
LLC H32 C32 single 1.083 0.020
LLC H251 C25 single 1.092 0.020
LLC H252 C25 single 1.092 0.020
LLC H311 C31 single 1.092 0.020
LLC H312 C31 single 1.092 0.020
LLC H301 C30 single 1.092 0.020
LLC H302 C30 single 1.092 0.020
LLC H291 C29 single 1.092 0.020
LLC H292 C29 single 1.092 0.020
LLC H14 C14 single 1.083 0.020
LLC HO17 O17 single 0.967 0.020
LLC H16 C16 single 1.083 0.020
LLC H9 C9 single 1.083 0.020
LLC HO7 O7 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
LLC O19 C18 C1 120.500 3.000
LLC O19 C18 C20 120.500 3.000
LLC C1 C18 C20 120.000 3.000
LLC C18 C1 C2 117.000 3.000
LLC C18 C1 C12 108.000 3.000
LLC C2 C1 C12 108.000 3.000
LLC C1 C2 S10 108.000 3.000
LLC C1 C2 C3 126.000 3.000
LLC S10 C2 C3 108.000 3.000
LLC C2 S10 C11 92.681 3.000
LLC S10 C11 C12 120.000 3.000
LLC S10 C11 C16 120.000 3.000
LLC C12 C11 C16 120.000 3.000
LLC C11 C12 C13 120.000 3.000
LLC C11 C12 C1 108.000 3.000
LLC C13 C12 C1 126.000 3.000
LLC C11 C16 H16 120.000 3.000
LLC C11 C16 C15 120.000 3.000
LLC H16 C16 C15 120.000 3.000
LLC C16 C15 O17 120.000 3.000
LLC C16 C15 C14 120.000 3.000
LLC O17 C15 C14 120.000 3.000
LLC C15 O17 HO17 109.470 3.000
LLC C15 C14 H14 120.000 3.000
LLC C15 C14 C13 120.000 3.000
LLC H14 C14 C13 120.000 3.000
LLC C14 C13 H13 120.000 3.000
LLC C14 C13 C12 120.000 3.000
LLC H13 C13 C12 120.000 3.000
LLC C2 C3 C9 120.000 3.000
LLC C2 C3 C4 120.000 3.000
LLC C9 C3 C4 120.000 3.000
LLC C3 C9 H9 120.000 3.000
LLC C3 C9 C8 120.000 3.000
LLC H9 C9 C8 120.000 3.000
LLC C9 C8 H8 120.000 3.000
LLC C9 C8 C6 120.000 3.000
LLC H8 C8 C6 120.000 3.000
LLC C8 C6 O7 120.000 3.000
LLC C8 C6 C5 120.000 3.000
LLC O7 C6 C5 120.000 3.000
LLC C6 O7 HO7 109.470 3.000
LLC C6 C5 H5 120.000 3.000
LLC C6 C5 C4 120.000 3.000
LLC H5 C5 C4 120.000 3.000
LLC C3 C4 H4 120.000 3.000
LLC C3 C4 C5 120.000 3.000
LLC H4 C4 C5 120.000 3.000
LLC C18 C20 C33 120.000 3.000
LLC C18 C20 C21 120.000 3.000
LLC C33 C20 C21 120.000 3.000
LLC C20 C33 H33 120.000 3.000
LLC C20 C33 C32 120.000 3.000
LLC H33 C33 C32 120.000 3.000
LLC C33 C32 H32 120.000 3.000
LLC C33 C32 C23 120.000 3.000
LLC H32 C32 C23 120.000 3.000
LLC C32 C23 C22 120.000 3.000
LLC C32 C23 O24 120.000 3.000
LLC C22 C23 O24 120.000 3.000
LLC C23 C22 H22 120.000 3.000
LLC C23 C22 C21 120.000 3.000
LLC H22 C22 C21 120.000 3.000
LLC C22 C21 H21 120.000 3.000
LLC C22 C21 C20 120.000 3.000
LLC H21 C21 C20 120.000 3.000
LLC C23 O24 C25 120.000 3.000
LLC O24 C25 H251 109.470 3.000
LLC O24 C25 H252 109.470 3.000
LLC O24 C25 C26 109.470 3.000
LLC H251 C25 H252 107.900 3.000
LLC H251 C25 C26 109.470 3.000
LLC H252 C25 C26 109.470 3.000
LLC C25 C26 H261 109.470 3.000
LLC C25 C26 H262 109.470 3.000
LLC C25 C26 N27 109.470 3.000
LLC H261 C26 H262 107.900 3.000
LLC H261 C26 N27 109.470 3.000
LLC H262 C26 N27 109.470 3.000
LLC C26 N27 C31 109.470 3.000
LLC C26 N27 C28 109.470 3.000
LLC C31 N27 C28 109.470 3.000
LLC N27 C31 H311 109.470 3.000
LLC N27 C31 H312 109.470 3.000
LLC N27 C31 C30 109.470 3.000
LLC H311 C31 H312 107.900 3.000
LLC H311 C31 C30 109.470 3.000
LLC H312 C31 C30 109.470 3.000
LLC C31 C30 H301 109.470 3.000
LLC C31 C30 H302 109.470 3.000
LLC C31 C30 C29 111.000 3.000
LLC H301 C30 H302 107.900 3.000
LLC H301 C30 C29 109.470 3.000
LLC H302 C30 C29 109.470 3.000
LLC C30 C29 H291 109.470 3.000
LLC C30 C29 H292 109.470 3.000
LLC C30 C29 C28 111.000 3.000
LLC H291 C29 H292 107.900 3.000
LLC H291 C29 C28 109.470 3.000
LLC H292 C29 C28 109.470 3.000
LLC C29 C28 H282 109.470 3.000
LLC C29 C28 H281 109.470 3.000
LLC C29 C28 N27 109.470 3.000
LLC H282 C28 H281 107.900 3.000
LLC H282 C28 N27 109.470 3.000
LLC H281 C28 N27 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
LLC var_1 O19 C18 C1 C2 -86.786 20.000 1
LLC CONST_1 C18 C1 C12 C11 180.000 0.000 0
LLC CONST_2 C18 C1 C2 C3 0.000 0.000 0
LLC CONST_3 C1 C2 S10 C11 0.000 0.000 0
LLC CONST_4 C2 S10 C11 C16 180.000 0.000 0
LLC CONST_5 S10 C11 C12 C13 180.000 0.000 0
LLC CONST_6 S10 C11 C16 C15 180.000 0.000 0
LLC CONST_7 C11 C16 C15 C14 0.000 0.000 0
LLC var_2 C16 C15 O17 HO17 89.999 20.000 1
LLC CONST_8 C16 C15 C14 C13 0.000 0.000 0
LLC CONST_9 C15 C14 C13 C12 0.000 0.000 0
LLC CONST_10 C14 C13 C12 C11 0.000 0.000 0
LLC var_3 C1 C2 C3 C4 -131.495 20.000 1
LLC CONST_11 C2 C3 C9 C8 180.000 0.000 0
LLC CONST_12 C3 C9 C8 C6 0.000 0.000 0
LLC CONST_13 C9 C8 C6 C5 0.000 0.000 0
LLC var_4 C8 C6 O7 HO7 -94.957 20.000 1
LLC CONST_14 C8 C6 C5 C4 0.000 0.000 0
LLC CONST_15 C2 C3 C4 C5 180.000 0.000 0
LLC CONST_16 C3 C4 C5 C6 0.000 0.000 0
LLC var_5 O19 C18 C20 C33 -174.637 20.000 1
LLC CONST_17 C18 C20 C21 C22 180.000 0.000 0
LLC CONST_18 C18 C20 C33 C32 180.000 0.000 0
LLC CONST_19 C20 C33 C32 C23 0.000 0.000 0
LLC CONST_20 C33 C32 C23 O24 180.000 0.000 0
LLC CONST_21 C32 C23 C22 C21 0.000 0.000 0
LLC CONST_22 C23 C22 C21 C20 0.000 0.000 0
LLC var_6 C32 C23 O24 C25 -5.950 20.000 1
LLC var_7 C23 O24 C25 C26 -175.121 20.000 1
LLC var_8 O24 C25 C26 N27 64.976 20.000 3
LLC var_9 C25 C26 N27 C31 69.174 20.000 1
LLC var_10 C26 N27 C31 C30 150.000 20.000 1
LLC var_11 N27 C31 C30 C29 -30.000 20.000 3
LLC var_12 C31 C30 C29 C28 30.000 20.000 3
LLC var_13 C30 C29 C28 N27 -30.000 20.000 3
LLC var_14 C29 C28 N27 C26 -120.000 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
LLC chir_01 N27 C26 C28 C31 positiv
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
LLC plan-1 C4 0.020
LLC plan-1 C5 0.020
LLC plan-1 C3 0.020
LLC plan-1 H4 0.020
LLC plan-1 C6 0.020
LLC plan-1 C8 0.020
LLC plan-1 C9 0.020
LLC plan-1 H5 0.020
LLC plan-1 O7 0.020
LLC plan-1 H8 0.020
LLC plan-1 C2 0.020
LLC plan-1 H9 0.020
LLC plan-2 C13 0.020
LLC plan-2 C12 0.020
LLC plan-2 C14 0.020
LLC plan-2 H13 0.020
LLC plan-2 C15 0.020
LLC plan-2 C16 0.020
LLC plan-2 O17 0.020
LLC plan-2 C1 0.020
LLC plan-2 C11 0.020
LLC plan-2 H14 0.020
LLC plan-2 H16 0.020
LLC plan-2 S10 0.020
LLC plan-2 C2 0.020
LLC plan-2 C18 0.020
LLC plan-2 C3 0.020
LLC plan-3 C20 0.020
LLC plan-3 C21 0.020
LLC plan-3 C18 0.020
LLC plan-3 C33 0.020
LLC plan-3 C22 0.020
LLC plan-3 C32 0.020
LLC plan-3 C23 0.020
LLC plan-3 H21 0.020
LLC plan-3 H22 0.020
LLC plan-3 H33 0.020
LLC plan-3 H32 0.020
LLC plan-3 O24 0.020
LLC plan-4 C18 0.020
LLC plan-4 C20 0.020
LLC plan-4 O19 0.020
LLC plan-4 C1 0.020
# ------------------------------------------------------
|
