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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
LLB LLB '[6-hydroxy-2-(4-hydroxyphenyl)-1-ben' non-polymer 64 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LLB
#
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
LLB O17 O O 0.000 0.000 0.000 0.000
LLB C15 C C 0.000 -1.201 -0.104 0.174
LLB C12 C CR5 0.000 -1.714 -0.623 1.442
LLB C11 C CR5 0.000 -2.113 0.184 2.473
LLB C14 C CR6 0.000 -2.080 1.657 2.442
LLB C50 C CR16 0.000 -0.927 2.325 2.018
LLB H50 H H 0.000 -0.054 1.760 1.716
LLB C51 C CR16 0.000 -0.903 3.702 1.987
LLB H51 H H 0.000 -0.013 4.219 1.650
LLB C52 C CR6 0.000 -2.019 4.427 2.385
LLB O59 O OH1 0.000 -1.989 5.785 2.357
LLB HO59 H H 0.000 -1.596 6.115 3.177
LLB C53 C CR16 0.000 -3.165 3.768 2.813
LLB H53 H H 0.000 -4.032 4.338 3.123
LLB C54 C CR16 0.000 -3.201 2.392 2.842
LLB H54 H H 0.000 -4.095 1.879 3.175
LLB S10 S S2 0.000 -2.670 -0.770 3.833
LLB C3 C CR56 0.000 -2.367 -2.288 2.999
LLB C2 C CR16 0.000 -2.562 -3.603 3.435
LLB H2 H H 0.000 -2.969 -3.788 4.421
LLB C1 C CR6 0.000 -2.241 -4.665 2.615
LLB O13 O OH1 0.000 -2.435 -5.940 3.048
LLB HO13 H H 0.000 -3.325 -6.230 2.803
LLB C6 C CR16 0.000 -1.730 -4.433 1.343
LLB H6 H H 0.000 -1.485 -5.268 0.698
LLB C5 C CR16 0.000 -1.534 -3.149 0.900
LLB H5 H H 0.000 -1.135 -2.977 -0.092
LLB C4 C CR56 0.000 -1.848 -2.052 1.727
LLB C16 C CR6 0.000 -2.139 0.293 -0.896
LLB C22 C CR16 0.000 -1.659 0.891 -2.062
LLB H22 H H 0.000 -0.598 1.066 -2.184
LLB C21 C CR16 0.000 -2.538 1.259 -3.058
LLB H21 H H 0.000 -2.166 1.723 -3.963
LLB C18 C CR16 0.000 -3.510 0.068 -0.743
LLB H18 H H 0.000 -3.886 -0.400 0.158
LLB C19 C CR16 0.000 -4.382 0.444 -1.740
LLB H19 H H 0.000 -5.446 0.278 -1.620
LLB C20 C CR6 0.000 -3.900 1.035 -2.902
LLB O27 O O2 0.000 -4.762 1.399 -3.885
LLB C28 C CH2 0.000 -6.157 1.241 -3.616
LLB H281 H H 0.000 -6.444 1.897 -2.792
LLB H282 H H 0.000 -6.359 0.204 -3.341
LLB C29 C CH2 0.000 -6.962 1.605 -4.865
LLB H291 H H 0.000 -6.694 2.613 -5.189
LLB H292 H H 0.000 -8.029 1.570 -4.633
LLB N61 N NT 0.000 -6.661 0.648 -5.938
LLB C62 C CH2 0.000 -7.014 1.202 -7.252
LLB H621 H H 0.000 -6.523 2.168 -7.382
LLB H622 H H 0.000 -8.097 1.335 -7.310
LLB C63 C CH2 0.000 -6.557 0.242 -8.352
LLB H631 H H 0.000 -5.472 0.122 -8.303
LLB H632 H H 0.000 -6.833 0.647 -9.327
LLB C64 C CH1 0.000 -7.232 -1.117 -8.151
LLB H64 H H 0.000 -8.322 -1.003 -8.242
LLB C7 C CH3 0.000 -6.732 -2.099 -9.212
LLB H73 H H 0.000 -6.970 -1.731 -10.176
LLB H72 H H 0.000 -5.681 -2.208 -9.127
LLB H71 H H 0.000 -7.196 -3.041 -9.071
LLB C65 C CH2 0.000 -6.888 -1.649 -6.757
LLB H651 H H 0.000 -5.810 -1.803 -6.681
LLB H652 H H 0.000 -7.402 -2.599 -6.592
LLB C66 C CH2 0.000 -7.337 -0.634 -5.703
LLB H662 H H 0.000 -7.080 -1.006 -4.709
LLB H661 H H 0.000 -8.418 -0.495 -5.771
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
LLB O17 n/a C15 START
LLB C15 O17 C16 .
LLB C12 C15 C11 .
LLB C11 C12 S10 .
LLB C14 C11 C50 .
LLB C50 C14 C51 .
LLB H50 C50 . .
LLB C51 C50 C52 .
LLB H51 C51 . .
LLB C52 C51 C53 .
LLB O59 C52 HO59 .
LLB HO59 O59 . .
LLB C53 C52 C54 .
LLB H53 C53 . .
LLB C54 C53 H54 .
LLB H54 C54 . .
LLB S10 C11 C3 .
LLB C3 S10 C4 .
LLB C2 C3 C1 .
LLB H2 C2 . .
LLB C1 C2 C6 .
LLB O13 C1 HO13 .
LLB HO13 O13 . .
LLB C6 C1 C5 .
LLB H6 C6 . .
LLB C5 C6 H5 .
LLB H5 C5 . .
LLB C4 C3 . .
LLB C16 C15 C18 .
LLB C22 C16 C21 .
LLB H22 C22 . .
LLB C21 C22 H21 .
LLB H21 C21 . .
LLB C18 C16 C19 .
LLB H18 C18 . .
LLB C19 C18 C20 .
LLB H19 C19 . .
LLB C20 C19 O27 .
LLB O27 C20 C28 .
LLB C28 O27 C29 .
LLB H281 C28 . .
LLB H282 C28 . .
LLB C29 C28 N61 .
LLB H291 C29 . .
LLB H292 C29 . .
LLB N61 C29 C62 .
LLB C62 N61 C63 .
LLB H621 C62 . .
LLB H622 C62 . .
LLB C63 C62 C64 .
LLB H631 C63 . .
LLB H632 C63 . .
LLB C64 C63 C65 .
LLB H64 C64 . .
LLB C7 C64 H71 .
LLB H73 C7 . .
LLB H72 C7 . .
LLB H71 C7 . .
LLB C65 C64 C66 .
LLB H651 C65 . .
LLB H652 C65 . .
LLB C66 C65 H661 .
LLB H662 C66 . .
LLB H661 C66 . END
LLB C4 C5 . ADD
LLB C4 C12 . ADD
LLB C20 C21 . ADD
LLB C14 C54 . ADD
LLB N61 C66 . 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
LLB C51 C50 double 1.390 0.020
LLB C52 C51 single 1.390 0.020
LLB C50 C14 single 1.390 0.020
LLB O59 C52 single 1.362 0.020
LLB C53 C52 double 1.390 0.020
LLB C14 C11 single 1.490 0.020
LLB C14 C54 double 1.390 0.020
LLB S10 C11 single 1.745 0.020
LLB C3 S10 single 1.695 0.020
LLB C15 O17 double 1.220 0.020
LLB C11 C12 double 1.490 0.020
LLB C54 C53 single 1.390 0.020
LLB C2 C3 double 1.390 0.020
LLB C4 C3 single 1.490 0.020
LLB C1 C2 single 1.390 0.020
LLB C4 C12 single 1.490 0.020
LLB C12 C15 single 1.490 0.020
LLB C4 C5 double 1.390 0.020
LLB C16 C15 single 1.500 0.020
LLB O13 C1 single 1.362 0.020
LLB C6 C1 double 1.390 0.020
LLB C5 C6 single 1.390 0.020
LLB C22 C16 double 1.390 0.020
LLB C18 C16 single 1.390 0.020
LLB C21 C22 single 1.390 0.020
LLB C19 C18 double 1.390 0.020
LLB C20 C21 double 1.390 0.020
LLB C20 C19 single 1.390 0.020
LLB O27 C20 single 1.370 0.020
LLB C28 O27 single 1.426 0.020
LLB C29 C28 single 1.524 0.020
LLB N61 C29 single 1.469 0.020
LLB N61 C66 single 1.469 0.020
LLB C62 N61 single 1.469 0.020
LLB C66 C65 single 1.524 0.020
LLB C63 C62 single 1.524 0.020
LLB C65 C64 single 1.524 0.020
LLB C64 C63 single 1.524 0.020
LLB C7 C64 single 1.524 0.020
LLB H5 C5 single 1.083 0.020
LLB H6 C6 single 1.083 0.020
LLB H71 C7 single 1.059 0.020
LLB H72 C7 single 1.059 0.020
LLB H73 C7 single 1.059 0.020
LLB H21 C21 single 1.083 0.020
LLB H22 C22 single 1.083 0.020
LLB H281 C28 single 1.092 0.020
LLB H282 C28 single 1.092 0.020
LLB H54 C54 single 1.083 0.020
LLB H53 C53 single 1.083 0.020
LLB HO59 O59 single 0.967 0.020
LLB H51 C51 single 1.083 0.020
LLB H50 C50 single 1.083 0.020
LLB H2 C2 single 1.083 0.020
LLB HO13 O13 single 0.967 0.020
LLB H19 C19 single 1.083 0.020
LLB H18 C18 single 1.083 0.020
LLB H291 C29 single 1.092 0.020
LLB H292 C29 single 1.092 0.020
LLB H661 C66 single 1.092 0.020
LLB H662 C66 single 1.092 0.020
LLB H651 C65 single 1.092 0.020
LLB H652 C65 single 1.092 0.020
LLB H64 C64 single 1.099 0.020
LLB H631 C63 single 1.092 0.020
LLB H632 C63 single 1.092 0.020
LLB H621 C62 single 1.092 0.020
LLB H622 C62 single 1.092 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
LLB O17 C15 C12 120.500 3.000
LLB O17 C15 C16 120.500 3.000
LLB C12 C15 C16 120.000 3.000
LLB C15 C12 C11 117.000 3.000
LLB C15 C12 C4 108.000 3.000
LLB C11 C12 C4 108.000 3.000
LLB C12 C11 C14 126.000 3.000
LLB C12 C11 S10 108.000 3.000
LLB C14 C11 S10 108.000 3.000
LLB C11 C14 C50 120.000 3.000
LLB C11 C14 C54 120.000 3.000
LLB C50 C14 C54 120.000 3.000
LLB C14 C50 H50 120.000 3.000
LLB C14 C50 C51 120.000 3.000
LLB H50 C50 C51 120.000 3.000
LLB C50 C51 H51 120.000 3.000
LLB C50 C51 C52 120.000 3.000
LLB H51 C51 C52 120.000 3.000
LLB C51 C52 O59 120.000 3.000
LLB C51 C52 C53 120.000 3.000
LLB O59 C52 C53 120.000 3.000
LLB C52 O59 HO59 109.470 3.000
LLB C52 C53 H53 120.000 3.000
LLB C52 C53 C54 120.000 3.000
LLB H53 C53 C54 120.000 3.000
LLB C53 C54 H54 120.000 3.000
LLB C53 C54 C14 120.000 3.000
LLB H54 C54 C14 120.000 3.000
LLB C11 S10 C3 92.699 3.000
LLB S10 C3 C2 120.000 3.000
LLB S10 C3 C4 120.000 3.000
LLB C2 C3 C4 120.000 3.000
LLB C3 C2 H2 120.000 3.000
LLB C3 C2 C1 120.000 3.000
LLB H2 C2 C1 120.000 3.000
LLB C2 C1 O13 120.000 3.000
LLB C2 C1 C6 120.000 3.000
LLB O13 C1 C6 120.000 3.000
LLB C1 O13 HO13 109.470 3.000
LLB C1 C6 H6 120.000 3.000
LLB C1 C6 C5 120.000 3.000
LLB H6 C6 C5 120.000 3.000
LLB C6 C5 H5 120.000 3.000
LLB C6 C5 C4 120.000 3.000
LLB H5 C5 C4 120.000 3.000
LLB C3 C4 C5 120.000 3.000
LLB C3 C4 C12 108.000 3.000
LLB C5 C4 C12 126.000 3.000
LLB C15 C16 C22 120.000 3.000
LLB C15 C16 C18 120.000 3.000
LLB C22 C16 C18 120.000 3.000
LLB C16 C22 H22 120.000 3.000
LLB C16 C22 C21 120.000 3.000
LLB H22 C22 C21 120.000 3.000
LLB C22 C21 H21 120.000 3.000
LLB C22 C21 C20 120.000 3.000
LLB H21 C21 C20 120.000 3.000
LLB C16 C18 H18 120.000 3.000
LLB C16 C18 C19 120.000 3.000
LLB H18 C18 C19 120.000 3.000
LLB C18 C19 H19 120.000 3.000
LLB C18 C19 C20 120.000 3.000
LLB H19 C19 C20 120.000 3.000
LLB C19 C20 O27 120.000 3.000
LLB C19 C20 C21 120.000 3.000
LLB O27 C20 C21 120.000 3.000
LLB C20 O27 C28 120.000 3.000
LLB O27 C28 H281 109.470 3.000
LLB O27 C28 H282 109.470 3.000
LLB O27 C28 C29 109.470 3.000
LLB H281 C28 H282 107.900 3.000
LLB H281 C28 C29 109.470 3.000
LLB H282 C28 C29 109.470 3.000
LLB C28 C29 H291 109.470 3.000
LLB C28 C29 H292 109.470 3.000
LLB C28 C29 N61 109.470 3.000
LLB H291 C29 H292 107.900 3.000
LLB H291 C29 N61 109.470 3.000
LLB H292 C29 N61 109.470 3.000
LLB C29 N61 C62 109.470 3.000
LLB C29 N61 C66 109.470 3.000
LLB C62 N61 C66 109.470 3.000
LLB N61 C62 H621 109.470 3.000
LLB N61 C62 H622 109.470 3.000
LLB N61 C62 C63 109.470 3.000
LLB H621 C62 H622 107.900 3.000
LLB H621 C62 C63 109.470 3.000
LLB H622 C62 C63 109.470 3.000
LLB C62 C63 H631 109.470 3.000
LLB C62 C63 H632 109.470 3.000
LLB C62 C63 C64 111.000 3.000
LLB H631 C63 H632 107.900 3.000
LLB H631 C63 C64 109.470 3.000
LLB H632 C63 C64 109.470 3.000
LLB C63 C64 H64 108.340 3.000
LLB C63 C64 C7 111.000 3.000
LLB C63 C64 C65 109.470 3.000
LLB H64 C64 C7 108.340 3.000
LLB H64 C64 C65 108.340 3.000
LLB C7 C64 C65 111.000 3.000
LLB C64 C7 H73 109.470 3.000
LLB C64 C7 H72 109.470 3.000
LLB C64 C7 H71 109.470 3.000
LLB H73 C7 H72 109.470 3.000
LLB H73 C7 H71 109.470 3.000
LLB H72 C7 H71 109.470 3.000
LLB C64 C65 H651 109.470 3.000
LLB C64 C65 H652 109.470 3.000
LLB C64 C65 C66 111.000 3.000
LLB H651 C65 H652 107.900 3.000
LLB H651 C65 C66 109.470 3.000
LLB H652 C65 C66 109.470 3.000
LLB C65 C66 H662 109.470 3.000
LLB C65 C66 H661 109.470 3.000
LLB C65 C66 N61 109.470 3.000
LLB H662 C66 H661 107.900 3.000
LLB H662 C66 N61 109.470 3.000
LLB H661 C66 N61 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
LLB var_1 O17 C15 C12 C11 95.625 20.000 1
LLB CONST_1 C15 C12 C11 S10 180.000 0.000 0
LLB var_2 C12 C11 C14 C50 -48.558 20.000 1
LLB CONST_2 C11 C14 C54 C53 180.000 0.000 0
LLB CONST_3 C11 C14 C50 C51 180.000 0.000 0
LLB CONST_4 C14 C50 C51 C52 0.000 0.000 0
LLB CONST_5 C50 C51 C52 C53 0.000 0.000 0
LLB var_3 C51 C52 O59 HO59 -85.095 20.000 1
LLB CONST_6 C51 C52 C53 C54 0.000 0.000 0
LLB CONST_7 C52 C53 C54 C14 0.000 0.000 0
LLB CONST_8 C12 C11 S10 C3 0.000 0.000 0
LLB CONST_9 C11 S10 C3 C4 0.000 0.000 0
LLB CONST_10 S10 C3 C2 C1 180.000 0.000 0
LLB CONST_11 C3 C2 C1 C6 0.000 0.000 0
LLB var_4 C2 C1 O13 HO13 90.030 20.000 1
LLB CONST_12 C2 C1 C6 C5 0.000 0.000 0
LLB CONST_13 C1 C6 C5 C4 0.000 0.000 0
LLB CONST_14 S10 C3 C4 C5 180.000 0.000 0
LLB CONST_15 C3 C4 C5 C6 0.000 0.000 0
LLB CONST_16 C3 C4 C12 C15 180.000 0.000 0
LLB var_5 O17 C15 C16 C18 174.556 20.000 1
LLB CONST_17 C15 C16 C22 C21 180.000 0.000 0
LLB CONST_18 C16 C22 C21 C20 0.000 0.000 0
LLB CONST_19 C15 C16 C18 C19 180.000 0.000 0
LLB CONST_20 C16 C18 C19 C20 0.000 0.000 0
LLB CONST_21 C18 C19 C20 O27 180.000 0.000 0
LLB CONST_22 C19 C20 C21 C22 0.000 0.000 0
LLB var_6 C19 C20 O27 C28 4.822 20.000 1
LLB var_7 C20 O27 C28 C29 -176.035 20.000 1
LLB var_8 O27 C28 C29 N61 64.925 20.000 3
LLB var_9 C28 C29 N61 C62 -159.977 20.000 1
LLB var_10 C29 N61 C66 C65 180.000 20.000 1
LLB var_11 C29 N61 C62 C63 180.000 20.000 1
LLB var_12 N61 C62 C63 C64 60.000 20.000 3
LLB var_13 C62 C63 C64 C65 -60.000 20.000 3
LLB var_14 C63 C64 C7 H71 179.747 20.000 3
LLB var_15 C63 C64 C65 C66 60.000 20.000 3
LLB var_16 C64 C65 C66 N61 -60.000 20.000 3
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
LLB chir_01 N61 C29 C66 C62 negativ
LLB chir_02 C64 C7 C65 C63 negativ
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
LLB plan-1 C4 0.020
LLB plan-1 C5 0.020
LLB plan-1 C12 0.020
LLB plan-1 C3 0.020
LLB plan-1 C11 0.020
LLB plan-1 S10 0.020
LLB plan-1 C6 0.020
LLB plan-1 H5 0.020
LLB plan-1 C2 0.020
LLB plan-1 C1 0.020
LLB plan-1 H6 0.020
LLB plan-1 C15 0.020
LLB plan-1 C14 0.020
LLB plan-1 H2 0.020
LLB plan-1 O13 0.020
LLB plan-2 C15 0.020
LLB plan-2 O17 0.020
LLB plan-2 C12 0.020
LLB plan-2 C16 0.020
LLB plan-3 C20 0.020
LLB plan-3 C21 0.020
LLB plan-3 C19 0.020
LLB plan-3 O27 0.020
LLB plan-3 C22 0.020
LLB plan-3 C16 0.020
LLB plan-3 C18 0.020
LLB plan-3 H21 0.020
LLB plan-3 H22 0.020
LLB plan-3 C15 0.020
LLB plan-3 H19 0.020
LLB plan-3 H18 0.020
LLB plan-4 C14 0.020
LLB plan-4 C11 0.020
LLB plan-4 C54 0.020
LLB plan-4 C50 0.020
LLB plan-4 C53 0.020
LLB plan-4 C52 0.020
LLB plan-4 C51 0.020
LLB plan-4 H54 0.020
LLB plan-4 H53 0.020
LLB plan-4 O59 0.020
LLB plan-4 H51 0.020
LLB plan-4 H50 0.020
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