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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
ILB ILB '. ' non-polymer 43 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ILB
#
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
ILB F30 F F 0.000 0.000 0.000 0.000
ILB C27 C CT 0.000 -0.239 1.366 0.182
ILB F28 F F 0.000 -0.071 2.036 -1.035
ILB F29 F F 0.000 0.663 1.877 1.123
ILB O26 O O2 0.000 -1.576 1.559 0.651
ILB C3 C CR6 0.000 -2.401 1.046 -0.299
ILB C2 C CR16 0.000 -1.870 0.480 -1.449
ILB H2 H H 0.000 -0.796 0.447 -1.588
ILB C4 C CR16 0.000 -3.774 1.095 -0.121
ILB H4 H H 0.000 -4.191 1.544 0.772
ILB C5 C CR6 0.000 -4.618 0.564 -1.095
ILB C7 C CR16 0.000 -4.075 -0.003 -2.247
ILB H7 H H 0.000 -4.728 -0.413 -3.007
ILB C1 C CR16 0.000 -2.707 -0.042 -2.418
ILB H1 H H 0.000 -2.287 -0.483 -3.313
ILB C6 C CR6 0.000 -6.089 0.607 -0.908
ILB C8 C CR16 0.000 -6.689 1.737 -0.356
ILB H8 H H 0.000 -6.082 2.583 -0.059
ILB C15 C CR16 0.000 -6.872 -0.483 -1.284
ILB H15 H H 0.000 -6.407 -1.362 -1.712
ILB C13 C CR6 0.000 -8.241 -0.441 -1.109
ILB F14 F F 0.000 -9.001 -1.497 -1.475
ILB C11 C CR6 0.000 -8.839 0.687 -0.558
ILB C9 C CR6 0.000 -8.059 1.779 -0.186
ILB F10 F F 0.000 -8.641 2.874 0.349
ILB N12 N NH1 0.000 -10.226 0.728 -0.382
ILB HN12 H H 0.000 -10.741 1.565 -0.617
ILB C16 C C 0.000 -10.876 -0.350 0.100
ILB O18 O O 0.000 -10.276 -1.392 0.279
ILB C17 C C 0.000 -12.316 -0.264 0.413
ILB C19 C C 0.000 -13.031 -1.238 0.991
ILB C23 C C 0.000 -12.489 -2.547 1.403
ILB O25 O OC -0.500 -12.637 -3.546 0.664
ILB O24 O OC -0.500 -11.882 -2.658 2.491
ILB C22 C CH2 0.000 -13.189 0.935 0.125
ILB H221 H H 0.000 -13.475 0.983 -0.928
ILB H222 H H 0.000 -12.700 1.869 0.412
ILB C21 C CH2 0.000 -14.451 0.725 0.994
ILB H211 H H 0.000 -15.369 1.053 0.503
ILB H212 H H 0.000 -14.378 1.195 1.977
ILB C20 C CH2 0.000 -14.471 -0.813 1.155
ILB H202 H H 0.000 -15.083 -1.291 0.388
ILB H201 H H 0.000 -14.830 -1.111 2.143
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
ILB F30 n/a C27 START
ILB C27 F30 O26 .
ILB F28 C27 . .
ILB F29 C27 . .
ILB O26 C27 C3 .
ILB C3 O26 C4 .
ILB C2 C3 H2 .
ILB H2 C2 . .
ILB C4 C3 C5 .
ILB H4 C4 . .
ILB C5 C4 C6 .
ILB C7 C5 C1 .
ILB H7 C7 . .
ILB C1 C7 H1 .
ILB H1 C1 . .
ILB C6 C5 C15 .
ILB C8 C6 H8 .
ILB H8 C8 . .
ILB C15 C6 C13 .
ILB H15 C15 . .
ILB C13 C15 C11 .
ILB F14 C13 . .
ILB C11 C13 N12 .
ILB C9 C11 F10 .
ILB F10 C9 . .
ILB N12 C11 C16 .
ILB HN12 N12 . .
ILB C16 N12 C17 .
ILB O18 C16 . .
ILB C17 C16 C22 .
ILB C19 C17 C23 .
ILB C23 C19 O24 .
ILB O25 C23 . .
ILB O24 C23 . .
ILB C22 C17 C21 .
ILB H221 C22 . .
ILB H222 C22 . .
ILB C21 C22 C20 .
ILB H211 C21 . .
ILB H212 C21 . .
ILB C20 C21 H201 .
ILB H202 C20 . .
ILB H201 C20 . END
ILB C1 C2 . ADD
ILB C8 C9 . ADD
ILB C19 C20 . 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
ILB C1 C2 double 1.390 0.020
ILB C1 C7 single 1.390 0.020
ILB H1 C1 single 1.083 0.020
ILB C2 C3 single 1.390 0.020
ILB H2 C2 single 1.083 0.020
ILB C4 C3 double 1.390 0.020
ILB C3 O26 single 1.370 0.020
ILB C7 C5 double 1.390 0.020
ILB H7 C7 single 1.083 0.020
ILB C8 C9 double 1.390 0.020
ILB C8 C6 single 1.390 0.020
ILB H8 C8 single 1.083 0.020
ILB C9 C11 single 1.487 0.020
ILB F10 C9 single 1.345 0.020
ILB C11 C13 double 1.487 0.020
ILB N12 C11 single 1.350 0.020
ILB C13 C15 single 1.390 0.020
ILB F14 C13 single 1.345 0.020
ILB C15 C6 double 1.390 0.020
ILB H15 C15 single 1.083 0.020
ILB C16 N12 single 1.330 0.020
ILB C17 C16 single 1.460 0.020
ILB O18 C16 double 1.220 0.020
ILB C19 C20 single 1.510 0.020
ILB C19 C17 double 1.330 0.020
ILB C23 C19 single 1.460 0.020
ILB C20 C21 single 1.524 0.020
ILB H201 C20 single 1.092 0.020
ILB H202 C20 single 1.092 0.020
ILB C21 C22 single 1.524 0.020
ILB H211 C21 single 1.092 0.020
ILB H212 C21 single 1.092 0.020
ILB C22 C17 single 1.510 0.020
ILB H221 C22 single 1.092 0.020
ILB H222 C22 single 1.092 0.020
ILB O26 C27 single 1.426 0.020
ILB F28 C27 single 1.320 0.020
ILB F29 C27 single 1.320 0.020
ILB C27 F30 single 1.320 0.020
ILB C5 C4 single 1.390 0.020
ILB H4 C4 single 1.083 0.020
ILB C6 C5 single 1.487 0.020
ILB HN12 N12 single 1.010 0.020
ILB O24 C23 deloc 1.250 0.020
ILB O25 C23 deloc 1.250 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
ILB F30 C27 F28 109.470 3.000
ILB F30 C27 F29 109.470 3.000
ILB F30 C27 O26 109.500 3.000
ILB F28 C27 F29 109.470 3.000
ILB F28 C27 O26 109.500 3.000
ILB F29 C27 O26 109.500 3.000
ILB C27 O26 C3 120.000 3.000
ILB O26 C3 C2 120.000 3.000
ILB O26 C3 C4 120.000 3.000
ILB C2 C3 C4 120.000 3.000
ILB C3 C2 H2 120.000 3.000
ILB C3 C2 C1 120.000 3.000
ILB H2 C2 C1 120.000 3.000
ILB C3 C4 H4 120.000 3.000
ILB C3 C4 C5 120.000 3.000
ILB H4 C4 C5 120.000 3.000
ILB C4 C5 C7 120.000 3.000
ILB C4 C5 C6 120.000 3.000
ILB C7 C5 C6 120.000 3.000
ILB C5 C7 H7 120.000 3.000
ILB C5 C7 C1 120.000 3.000
ILB H7 C7 C1 120.000 3.000
ILB C7 C1 H1 120.000 3.000
ILB C7 C1 C2 120.000 3.000
ILB H1 C1 C2 120.000 3.000
ILB C5 C6 C8 120.000 3.000
ILB C5 C6 C15 120.000 3.000
ILB C8 C6 C15 120.000 3.000
ILB C6 C8 H8 120.000 3.000
ILB C6 C8 C9 120.000 3.000
ILB H8 C8 C9 120.000 3.000
ILB C6 C15 H15 120.000 3.000
ILB C6 C15 C13 120.000 3.000
ILB H15 C15 C13 120.000 3.000
ILB C15 C13 F14 120.000 3.000
ILB C15 C13 C11 120.000 3.000
ILB F14 C13 C11 120.000 3.000
ILB C13 C11 C9 120.000 3.000
ILB C13 C11 N12 120.000 3.000
ILB C9 C11 N12 120.000 3.000
ILB C11 C9 F10 120.000 3.000
ILB C11 C9 C8 120.000 3.000
ILB F10 C9 C8 120.000 3.000
ILB C11 N12 HN12 120.000 3.000
ILB C11 N12 C16 120.000 3.000
ILB HN12 N12 C16 120.000 3.000
ILB N12 C16 O18 123.000 3.000
ILB N12 C16 C17 120.000 3.000
ILB O18 C16 C17 120.500 3.000
ILB C16 C17 C19 120.000 3.000
ILB C16 C17 C22 120.000 3.000
ILB C19 C17 C22 120.000 3.000
ILB C17 C19 C23 120.000 3.000
ILB C17 C19 C20 120.000 3.000
ILB C23 C19 C20 120.000 3.000
ILB C19 C23 O25 120.000 3.000
ILB C19 C23 O24 120.000 3.000
ILB O25 C23 O24 123.000 3.000
ILB C17 C22 H221 109.470 3.000
ILB C17 C22 H222 109.470 3.000
ILB C17 C22 C21 109.470 3.000
ILB H221 C22 H222 107.900 3.000
ILB H221 C22 C21 109.470 3.000
ILB H222 C22 C21 109.470 3.000
ILB C22 C21 H211 109.470 3.000
ILB C22 C21 H212 109.470 3.000
ILB C22 C21 C20 111.000 3.000
ILB H211 C21 H212 107.900 3.000
ILB H211 C21 C20 109.470 3.000
ILB H212 C21 C20 109.470 3.000
ILB C21 C20 H202 109.470 3.000
ILB C21 C20 H201 109.470 3.000
ILB C21 C20 C19 109.470 3.000
ILB H202 C20 H201 107.900 3.000
ILB H202 C20 C19 109.470 3.000
ILB H201 C20 C19 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
ILB var_1 F30 C27 O26 C3 -59.991 20.000 1
ILB var_2 C27 O26 C3 C4 -179.747 20.000 1
ILB CONST_1 O26 C3 C2 C1 180.000 0.000 0
ILB CONST_2 O26 C3 C4 C5 180.000 0.000 0
ILB CONST_3 C3 C4 C5 C6 180.000 0.000 0
ILB CONST_4 C4 C5 C7 C1 0.000 0.000 0
ILB CONST_5 C5 C7 C1 C2 0.000 0.000 0
ILB CONST_6 C7 C1 C2 C3 0.000 0.000 0
ILB CONST_7 C4 C5 C6 C15 180.000 0.000 0
ILB CONST_8 C5 C6 C8 C9 180.000 0.000 0
ILB CONST_9 C6 C8 C9 C11 0.000 0.000 0
ILB CONST_10 C5 C6 C15 C13 180.000 0.000 0
ILB CONST_11 C6 C15 C13 C11 0.000 0.000 0
ILB CONST_12 C15 C13 C11 N12 180.000 0.000 0
ILB CONST_13 C13 C11 C9 F10 180.000 0.000 0
ILB var_3 C13 C11 N12 C16 42.914 20.000 1
ILB CONST_14 C11 N12 C16 C17 180.000 0.000 0
ILB var_4 N12 C16 C17 C22 5.446 20.000 1
ILB var_5 C16 C17 C19 C23 0.000 20.000 1
ILB var_6 C17 C19 C20 C21 -30.000 20.000 3
ILB var_7 C17 C19 C23 O24 81.632 20.000 1
ILB var_8 C16 C17 C22 C21 -150.000 20.000 3
ILB var_9 C17 C22 C21 C20 -30.000 20.000 3
ILB var_10 C22 C21 C20 C19 30.000 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
ILB chir_01 C27 O26 F28 F29 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
ILB plan-1 C1 0.020
ILB plan-1 C2 0.020
ILB plan-1 C7 0.020
ILB plan-1 H1 0.020
ILB plan-1 C3 0.020
ILB plan-1 C4 0.020
ILB plan-1 C5 0.020
ILB plan-1 H2 0.020
ILB plan-1 O26 0.020
ILB plan-1 H7 0.020
ILB plan-1 H4 0.020
ILB plan-1 C6 0.020
ILB plan-2 C8 0.020
ILB plan-2 C9 0.020
ILB plan-2 C6 0.020
ILB plan-2 H8 0.020
ILB plan-2 C11 0.020
ILB plan-2 C13 0.020
ILB plan-2 C15 0.020
ILB plan-2 F10 0.020
ILB plan-2 N12 0.020
ILB plan-2 F14 0.020
ILB plan-2 H15 0.020
ILB plan-2 C5 0.020
ILB plan-2 HN12 0.020
ILB plan-3 C16 0.020
ILB plan-3 N12 0.020
ILB plan-3 C17 0.020
ILB plan-3 O18 0.020
ILB plan-3 HN12 0.020
ILB plan-4 C19 0.020
ILB plan-4 C20 0.020
ILB plan-4 C17 0.020
ILB plan-4 C23 0.020
ILB plan-5 N12 0.020
ILB plan-5 C11 0.020
ILB plan-5 C16 0.020
ILB plan-5 HN12 0.020
ILB plan-6 C17 0.020
ILB plan-6 C16 0.020
ILB plan-6 C19 0.020
ILB plan-6 C22 0.020
ILB plan-7 C23 0.020
ILB plan-7 C19 0.020
ILB plan-7 O24 0.020
ILB plan-7 O25 0.020
# ------------------------------------------------------
|
