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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
JJ3 JJ3 '(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(' non-polymer 46 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JJ3
#
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
JJ3 O27 O OH1 0.000 0.000 0.000 0.000
JJ3 H27 H H 0.000 0.370 -0.141 -0.882
JJ3 C1 C CR6 0.000 -1.358 -0.042 -0.067
JJ3 C16 C CR16 0.000 -2.076 1.119 -0.295
JJ3 H16 H H 0.000 -1.554 2.059 -0.423
JJ3 C15 C CR6 0.000 -3.461 1.086 -0.359
JJ3 C4 C CR6 0.000 -4.123 -0.116 -0.193
JJ3 C3 C CR6 0.000 -3.403 -1.282 0.036
JJ3 C24 C CH2 0.000 -4.129 -2.591 0.216
JJ3 H241 H H 0.000 -4.711 -2.809 -0.682
JJ3 H242 H H 0.000 -4.799 -2.519 1.074
JJ3 O25 O O2 0.000 -3.179 -3.636 0.436
JJ3 C26 C CH3 0.000 -3.767 -4.926 0.620
JJ3 H263 H H 0.000 -4.409 -4.905 1.462
JJ3 H262 H H 0.000 -4.324 -5.187 -0.242
JJ3 H261 H H 0.000 -3.003 -5.643 0.776
JJ3 C2 C CR16 0.000 -2.024 -1.247 0.098
JJ3 H2 H H 0.000 -1.464 -2.157 0.276
JJ3 C13 C CH1 0.000 -4.193 2.379 -0.612
JJ3 H13 H H 0.000 -3.972 2.770 -1.615
JJ3 C12 C CH2 0.000 -3.780 3.387 0.483
JJ3 H121 H H 0.000 -3.749 4.403 0.084
JJ3 H122 H H 0.000 -2.803 3.131 0.898
JJ3 C11 C CH2 0.000 -4.847 3.301 1.588
JJ3 H111 H H 0.000 -5.348 4.262 1.721
JJ3 H112 H H 0.000 -4.402 2.990 2.536
JJ3 C10 C CH2 0.000 -5.873 2.243 1.129
JJ3 H102 H H 0.000 -6.896 2.529 1.379
JJ3 H101 H H 0.000 -5.659 1.257 1.546
JJ3 C8 C CH1 0.000 -5.709 2.201 -0.407
JJ3 H8 H H 0.000 -6.268 3.019 -0.883
JJ3 C6 C CH1 0.000 -6.160 0.849 -0.947
JJ3 H6 H H 0.000 -5.924 0.785 -2.018
JJ3 O5 O O2 0.000 -5.480 -0.192 -0.246
JJ3 C17 C CR6 0.000 -7.646 0.699 -0.749
JJ3 C23 C CR16 0.000 -8.145 0.329 0.486
JJ3 H23 H H 0.000 -7.467 0.142 1.310
JJ3 C22 C CR16 0.000 -9.507 0.196 0.671
JJ3 H22 H H 0.000 -9.898 -0.087 1.641
JJ3 C20 C CR6 0.000 -10.376 0.425 -0.387
JJ3 O21 O OH1 0.000 -11.715 0.290 -0.209
JJ3 H21 H H 0.000 -11.975 -0.621 -0.403
JJ3 C19 C CR16 0.000 -9.872 0.791 -1.627
JJ3 H19 H H 0.000 -10.548 0.969 -2.455
JJ3 C18 C CR16 0.000 -8.510 0.927 -1.805
JJ3 H18 H H 0.000 -8.117 1.214 -2.773
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
JJ3 O27 n/a C1 START
JJ3 H27 O27 . .
JJ3 C1 O27 C16 .
JJ3 C16 C1 C15 .
JJ3 H16 C16 . .
JJ3 C15 C16 C13 .
JJ3 C4 C15 C3 .
JJ3 C3 C4 C2 .
JJ3 C24 C3 O25 .
JJ3 H241 C24 . .
JJ3 H242 C24 . .
JJ3 O25 C24 C26 .
JJ3 C26 O25 H261 .
JJ3 H263 C26 . .
JJ3 H262 C26 . .
JJ3 H261 C26 . .
JJ3 C2 C3 H2 .
JJ3 H2 C2 . .
JJ3 C13 C15 C8 .
JJ3 H13 C13 . .
JJ3 C12 C13 C11 .
JJ3 H121 C12 . .
JJ3 H122 C12 . .
JJ3 C11 C12 C10 .
JJ3 H111 C11 . .
JJ3 H112 C11 . .
JJ3 C10 C11 H101 .
JJ3 H102 C10 . .
JJ3 H101 C10 . .
JJ3 C8 C13 C6 .
JJ3 H8 C8 . .
JJ3 C6 C8 C17 .
JJ3 H6 C6 . .
JJ3 O5 C6 . .
JJ3 C17 C6 C23 .
JJ3 C23 C17 C22 .
JJ3 H23 C23 . .
JJ3 C22 C23 C20 .
JJ3 H22 C22 . .
JJ3 C20 C22 C19 .
JJ3 O21 C20 H21 .
JJ3 H21 O21 . .
JJ3 C19 C20 C18 .
JJ3 H19 C19 . .
JJ3 C18 C19 H18 .
JJ3 H18 C18 . END
JJ3 C1 C2 . ADD
JJ3 C4 O5 . ADD
JJ3 C8 C10 . ADD
JJ3 C17 C18 . 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
JJ3 C1 C2 single 1.390 0.020
JJ3 C16 C1 double 1.390 0.020
JJ3 C1 O27 single 1.362 0.020
JJ3 C2 C3 double 1.390 0.020
JJ3 H2 C2 single 1.083 0.020
JJ3 C3 C4 single 1.487 0.020
JJ3 C24 C3 single 1.511 0.020
JJ3 C4 O5 single 1.370 0.020
JJ3 C4 C15 double 1.487 0.020
JJ3 O5 C6 single 1.426 0.020
JJ3 C6 C8 single 1.524 0.020
JJ3 C17 C6 single 1.480 0.020
JJ3 H6 C6 single 1.099 0.020
JJ3 C8 C10 single 1.524 0.020
JJ3 C8 C13 single 1.524 0.020
JJ3 H8 C8 single 1.099 0.020
JJ3 C10 C11 single 1.524 0.020
JJ3 H101 C10 single 1.092 0.020
JJ3 H102 C10 single 1.092 0.020
JJ3 C11 C12 single 1.524 0.020
JJ3 H111 C11 single 1.092 0.020
JJ3 H112 C11 single 1.092 0.020
JJ3 C12 C13 single 1.524 0.020
JJ3 H121 C12 single 1.092 0.020
JJ3 H122 C12 single 1.092 0.020
JJ3 C13 C15 single 1.480 0.020
JJ3 H13 C13 single 1.099 0.020
JJ3 C15 C16 single 1.390 0.020
JJ3 H16 C16 single 1.083 0.020
JJ3 C17 C18 single 1.390 0.020
JJ3 C23 C17 double 1.390 0.020
JJ3 C18 C19 double 1.390 0.020
JJ3 H18 C18 single 1.083 0.020
JJ3 C19 C20 single 1.390 0.020
JJ3 H19 C19 single 1.083 0.020
JJ3 O21 C20 single 1.362 0.020
JJ3 C20 C22 double 1.390 0.020
JJ3 H21 O21 single 0.967 0.020
JJ3 C22 C23 single 1.390 0.020
JJ3 H22 C22 single 1.083 0.020
JJ3 H23 C23 single 1.083 0.020
JJ3 O25 C24 single 1.426 0.020
JJ3 H241 C24 single 1.092 0.020
JJ3 H242 C24 single 1.092 0.020
JJ3 C26 O25 single 1.426 0.020
JJ3 H261 C26 single 1.059 0.020
JJ3 H262 C26 single 1.059 0.020
JJ3 H263 C26 single 1.059 0.020
JJ3 H27 O27 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
JJ3 H27 O27 C1 109.470 3.000
JJ3 O27 C1 C16 120.000 3.000
JJ3 O27 C1 C2 120.000 3.000
JJ3 C16 C1 C2 120.000 3.000
JJ3 C1 C16 H16 120.000 3.000
JJ3 C1 C16 C15 120.000 3.000
JJ3 H16 C16 C15 120.000 3.000
JJ3 C16 C15 C4 120.000 3.000
JJ3 C16 C15 C13 120.000 3.000
JJ3 C4 C15 C13 120.000 3.000
JJ3 C15 C4 C3 120.000 3.000
JJ3 C15 C4 O5 120.000 3.000
JJ3 C3 C4 O5 120.000 3.000
JJ3 C4 C3 C24 120.000 3.000
JJ3 C4 C3 C2 120.000 3.000
JJ3 C24 C3 C2 120.000 3.000
JJ3 C3 C24 H241 109.470 3.000
JJ3 C3 C24 H242 109.470 3.000
JJ3 C3 C24 O25 109.470 3.000
JJ3 H241 C24 H242 107.900 3.000
JJ3 H241 C24 O25 109.470 3.000
JJ3 H242 C24 O25 109.470 3.000
JJ3 C24 O25 C26 111.800 3.000
JJ3 O25 C26 H263 109.470 3.000
JJ3 O25 C26 H262 109.470 3.000
JJ3 O25 C26 H261 109.470 3.000
JJ3 H263 C26 H262 109.470 3.000
JJ3 H263 C26 H261 109.470 3.000
JJ3 H262 C26 H261 109.470 3.000
JJ3 C3 C2 H2 120.000 3.000
JJ3 C3 C2 C1 120.000 3.000
JJ3 H2 C2 C1 120.000 3.000
JJ3 C15 C13 H13 109.470 3.000
JJ3 C15 C13 C12 109.470 3.000
JJ3 C15 C13 C8 109.470 3.000
JJ3 H13 C13 C12 108.340 3.000
JJ3 H13 C13 C8 108.340 3.000
JJ3 C12 C13 C8 111.000 3.000
JJ3 C13 C12 H121 109.470 3.000
JJ3 C13 C12 H122 109.470 3.000
JJ3 C13 C12 C11 111.000 3.000
JJ3 H121 C12 H122 107.900 3.000
JJ3 H121 C12 C11 109.470 3.000
JJ3 H122 C12 C11 109.470 3.000
JJ3 C12 C11 H111 109.470 3.000
JJ3 C12 C11 H112 109.470 3.000
JJ3 C12 C11 C10 111.000 3.000
JJ3 H111 C11 H112 107.900 3.000
JJ3 H111 C11 C10 109.470 3.000
JJ3 H112 C11 C10 109.470 3.000
JJ3 C11 C10 H102 109.470 3.000
JJ3 C11 C10 H101 109.470 3.000
JJ3 C11 C10 C8 111.000 3.000
JJ3 H102 C10 H101 107.900 3.000
JJ3 H102 C10 C8 109.470 3.000
JJ3 H101 C10 C8 109.470 3.000
JJ3 C13 C8 H8 108.340 3.000
JJ3 C13 C8 C6 111.000 3.000
JJ3 C13 C8 C10 111.000 3.000
JJ3 H8 C8 C6 108.340 3.000
JJ3 H8 C8 C10 108.340 3.000
JJ3 C6 C8 C10 111.000 3.000
JJ3 C8 C6 H6 108.340 3.000
JJ3 C8 C6 O5 109.470 3.000
JJ3 C8 C6 C17 109.470 3.000
JJ3 H6 C6 O5 109.470 3.000
JJ3 H6 C6 C17 109.470 3.000
JJ3 O5 C6 C17 109.470 3.000
JJ3 C6 O5 C4 120.000 3.000
JJ3 C6 C17 C23 120.000 3.000
JJ3 C6 C17 C18 120.000 3.000
JJ3 C23 C17 C18 120.000 3.000
JJ3 C17 C23 H23 120.000 3.000
JJ3 C17 C23 C22 120.000 3.000
JJ3 H23 C23 C22 120.000 3.000
JJ3 C23 C22 H22 120.000 3.000
JJ3 C23 C22 C20 120.000 3.000
JJ3 H22 C22 C20 120.000 3.000
JJ3 C22 C20 O21 120.000 3.000
JJ3 C22 C20 C19 120.000 3.000
JJ3 O21 C20 C19 120.000 3.000
JJ3 C20 O21 H21 109.470 3.000
JJ3 C20 C19 H19 120.000 3.000
JJ3 C20 C19 C18 120.000 3.000
JJ3 H19 C19 C18 120.000 3.000
JJ3 C19 C18 H18 120.000 3.000
JJ3 C19 C18 C17 120.000 3.000
JJ3 H18 C18 C17 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
JJ3 var_1 H27 O27 C1 C16 -90.271 20.000 1
JJ3 CONST_1 O27 C1 C2 C3 180.000 0.000 0
JJ3 CONST_2 O27 C1 C16 C15 180.000 0.000 0
JJ3 CONST_3 C1 C16 C15 C13 180.000 0.000 0
JJ3 CONST_4 C16 C15 C4 C3 0.000 0.000 0
JJ3 var_2 C15 C4 O5 C6 30.000 20.000 1
JJ3 CONST_5 C15 C4 C3 C2 0.000 0.000 0
JJ3 var_3 C4 C3 C24 O25 179.990 20.000 2
JJ3 var_4 C3 C24 O25 C26 179.977 20.000 1
JJ3 var_5 C24 O25 C26 H261 179.996 20.000 1
JJ3 CONST_6 C4 C3 C2 C1 0.000 0.000 0
JJ3 var_6 C16 C15 C13 C8 180.000 20.000 1
JJ3 var_7 C15 C13 C12 C11 -90.000 20.000 3
JJ3 var_8 C13 C12 C11 C10 0.000 20.000 3
JJ3 var_9 C12 C11 C10 C8 -30.000 20.000 3
JJ3 var_10 C15 C13 C8 C6 -30.000 20.000 3
JJ3 var_11 C13 C8 C10 C11 30.000 20.000 3
JJ3 var_12 C13 C8 C6 C17 180.000 20.000 3
JJ3 var_13 C8 C6 O5 C4 -60.000 20.000 1
JJ3 var_14 C8 C6 C17 C23 -80.261 20.000 1
JJ3 CONST_7 C6 C17 C18 C19 180.000 0.000 0
JJ3 CONST_8 C6 C17 C23 C22 180.000 0.000 0
JJ3 CONST_9 C17 C23 C22 C20 0.000 0.000 0
JJ3 CONST_10 C23 C22 C20 C19 0.000 0.000 0
JJ3 var_15 C22 C20 O21 H21 -89.922 20.000 1
JJ3 CONST_11 C22 C20 C19 C18 0.000 0.000 0
JJ3 CONST_12 C20 C19 C18 C17 0.000 0.000 0
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
JJ3 chir_01 C6 O5 C8 C17 positiv
JJ3 chir_02 C8 C6 C10 C13 negativ
JJ3 chir_03 C13 C8 C12 C15 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
JJ3 plan-1 C1 0.020
JJ3 plan-1 C2 0.020
JJ3 plan-1 C16 0.020
JJ3 plan-1 O27 0.020
JJ3 plan-1 C3 0.020
JJ3 plan-1 C4 0.020
JJ3 plan-1 C15 0.020
JJ3 plan-1 H2 0.020
JJ3 plan-1 C24 0.020
JJ3 plan-1 O5 0.020
JJ3 plan-1 C13 0.020
JJ3 plan-1 H16 0.020
JJ3 plan-2 C17 0.020
JJ3 plan-2 C6 0.020
JJ3 plan-2 C18 0.020
JJ3 plan-2 C23 0.020
JJ3 plan-2 C19 0.020
JJ3 plan-2 C20 0.020
JJ3 plan-2 C22 0.020
JJ3 plan-2 H18 0.020
JJ3 plan-2 H19 0.020
JJ3 plan-2 O21 0.020
JJ3 plan-2 H22 0.020
JJ3 plan-2 H23 0.020
# ------------------------------------------------------
|
