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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
C08 C08 'difluoro(5-{2-[(5-octyl-1H-pyrrol-2-' non-polymer 59 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C08
#
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
C08 F02 F F 0.000 0.000 0.000 0.000
C08 B B B -1.000 -0.697 -0.623 1.002
C08 F01 F F 0.000 -1.952 -0.075 1.039
C08 N01 N NR56 0.000 -0.838 -2.085 0.630
C08 C05 C CR5 0.000 -1.378 -2.710 -0.430
C08 C06 C CH2 0.000 -2.031 -2.031 -1.607
C08 H06 H H 0.000 -1.822 -2.598 -2.516
C08 H06A H H 0.000 -1.632 -1.020 -1.710
C08 C07 C CH2 0.000 -3.543 -1.964 -1.382
C08 H07 H H 0.000 -3.751 -1.397 -0.471
C08 H07A H H 0.000 -3.941 -2.976 -1.278
C08 C08 C CH2 0.000 -4.206 -1.274 -2.576
C08 H08 H H 0.000 -3.997 -1.841 -3.485
C08 H08A H H 0.000 -3.806 -0.263 -2.679
C08 C09 C CH2 0.000 -5.719 -1.206 -2.350
C08 H09 H H 0.000 -5.925 -0.639 -1.440
C08 H09A H H 0.000 -6.116 -2.218 -2.246
C08 C10 C CH2 0.000 -6.381 -0.516 -3.544
C08 H10 H H 0.000 -6.172 -1.083 -4.454
C08 H10A H H 0.000 -5.982 0.495 -3.648
C08 C11 C CH2 0.000 -7.893 -0.449 -3.319
C08 H11 H H 0.000 -8.101 0.117 -2.409
C08 H11A H H 0.000 -8.291 -1.461 -3.215
C08 C12 C CH2 0.000 -8.556 0.241 -4.513
C08 H12 H H 0.000 -8.347 -0.327 -5.422
C08 H12A H H 0.000 -8.156 1.252 -4.617
C08 C13 C CH3 0.000 -10.068 0.309 -4.288
C08 H13B H H 0.000 -10.274 0.860 -3.405
C08 H13A H H 0.000 -10.531 0.786 -5.114
C08 H13 H H 0.000 -10.459 -0.672 -4.187
C08 C04 C CR15 0.000 -1.241 -4.054 -0.272
C08 H04 H H 0.000 -1.579 -4.814 -0.965
C08 C03 C CR15 0.000 -0.589 -4.282 0.936
C08 H03 H H 0.000 -0.328 -5.246 1.356
C08 C02 C CR56 0.000 -0.337 -3.033 1.503
C08 N02 N NR56 1.000 -0.010 -0.303 2.316
C08 C22 C CR56 0.000 0.436 -1.320 3.082
C08 C01 C CR16 0.000 0.281 -2.651 2.692
C08 H01 H H 0.000 0.661 -3.426 3.347
C08 C21 C CR15 0.000 1.029 -0.754 4.236
C08 H21 H H 0.000 1.487 -1.290 5.058
C08 C20 C CR15 0.000 0.911 0.599 4.110
C08 H20 H H 0.000 1.258 1.345 4.815
C08 C14 C CR5 0.000 0.257 0.843 2.901
C08 C15 C CH2 0.000 -0.089 2.204 2.352
C08 H15 H H 0.000 -0.514 2.095 1.352
C08 H15A H H 0.000 0.816 2.813 2.297
C08 C16 C CH2 0.000 -1.108 2.881 3.271
C08 H16 H H 0.000 -0.681 2.987 4.270
C08 H16A H H 0.000 -2.011 2.269 3.325
C08 C17 C CH2 0.000 -1.458 4.262 2.715
C08 H17 H H 0.000 -1.884 4.153 1.715
C08 H17A H H 0.000 -0.553 4.871 2.660
C08 C18 C CH2 0.000 -2.477 4.939 3.634
C08 H18 H H 0.000 -2.049 5.046 4.633
C08 H18A H H 0.000 -3.380 4.328 3.689
C08 C19 C C 0.000 -2.822 6.300 3.085
C08 O01 O OC -0.500 -3.642 7.027 3.688
C08 O02 O OC -0.500 -2.287 6.703 2.029
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
C08 F02 n/a B START
C08 B F02 N02 .
C08 F01 B . .
C08 N01 B C02 .
C08 C05 N01 C04 .
C08 C06 C05 C07 .
C08 H06 C06 . .
C08 H06A C06 . .
C08 C07 C06 C08 .
C08 H07 C07 . .
C08 H07A C07 . .
C08 C08 C07 C09 .
C08 H08 C08 . .
C08 H08A C08 . .
C08 C09 C08 C10 .
C08 H09 C09 . .
C08 H09A C09 . .
C08 C10 C09 C11 .
C08 H10 C10 . .
C08 H10A C10 . .
C08 C11 C10 C12 .
C08 H11 C11 . .
C08 H11A C11 . .
C08 C12 C11 C13 .
C08 H12 C12 . .
C08 H12A C12 . .
C08 C13 C12 H13 .
C08 H13B C13 . .
C08 H13A C13 . .
C08 H13 C13 . .
C08 C04 C05 C03 .
C08 H04 C04 . .
C08 C03 C04 H03 .
C08 H03 C03 . .
C08 C02 N01 . .
C08 N02 B C22 .
C08 C22 N02 C21 .
C08 C01 C22 H01 .
C08 H01 C01 . .
C08 C21 C22 C20 .
C08 H21 C21 . .
C08 C20 C21 C14 .
C08 H20 C20 . .
C08 C14 C20 C15 .
C08 C15 C14 C16 .
C08 H15 C15 . .
C08 H15A C15 . .
C08 C16 C15 C17 .
C08 H16 C16 . .
C08 H16A C16 . .
C08 C17 C16 C18 .
C08 H17 C17 . .
C08 H17A C17 . .
C08 C18 C17 C19 .
C08 H18 C18 . .
C08 H18A C18 . .
C08 C19 C18 O02 .
C08 O01 C19 . .
C08 O02 C19 . END
C08 C01 C02 . ADD
C08 C02 C03 . ADD
C08 N02 C14 . 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
C08 C01 C02 single 1.390 0.020
C08 C01 C22 double 1.390 0.020
C08 C02 C03 double 1.440 0.020
C08 C02 N01 single 1.337 0.020
C08 C03 C04 single 1.380 0.020
C08 C04 C05 double 1.387 0.020
C08 C06 C05 single 1.510 0.020
C08 C05 N01 single 1.337 0.020
C08 C07 C06 single 1.524 0.020
C08 C08 C07 single 1.524 0.020
C08 C09 C08 single 1.524 0.020
C08 C10 C09 single 1.524 0.020
C08 C11 C10 single 1.524 0.020
C08 C12 C11 single 1.524 0.020
C08 C13 C12 single 1.513 0.020
C08 N01 B single 1.500 0.020
C08 F01 B single 1.450 0.020
C08 N02 B single 1.500 0.020
C08 B F02 single 1.450 0.020
C08 N02 C14 double 1.337 0.020
C08 C22 N02 single 1.337 0.020
C08 C15 C14 single 1.510 0.020
C08 C14 C20 single 1.387 0.020
C08 C16 C15 single 1.524 0.020
C08 C17 C16 single 1.524 0.020
C08 C18 C17 single 1.524 0.020
C08 C19 C18 single 1.510 0.020
C08 O01 C19 deloc 1.250 0.020
C08 O02 C19 deloc 1.250 0.020
C08 C20 C21 double 1.380 0.020
C08 C21 C22 single 1.440 0.020
C08 H01 C01 single 1.083 0.020
C08 H03 C03 single 1.083 0.020
C08 H04 C04 single 1.083 0.020
C08 H06 C06 single 1.092 0.020
C08 H06A C06 single 1.092 0.020
C08 H07 C07 single 1.092 0.020
C08 H07A C07 single 1.092 0.020
C08 H08 C08 single 1.092 0.020
C08 H08A C08 single 1.092 0.020
C08 H09 C09 single 1.092 0.020
C08 H09A C09 single 1.092 0.020
C08 H10 C10 single 1.092 0.020
C08 H10A C10 single 1.092 0.020
C08 H11 C11 single 1.092 0.020
C08 H11A C11 single 1.092 0.020
C08 H12 C12 single 1.092 0.020
C08 H12A C12 single 1.092 0.020
C08 H13 C13 single 1.059 0.020
C08 H13A C13 single 1.059 0.020
C08 H13B C13 single 1.059 0.020
C08 H15 C15 single 1.092 0.020
C08 H15A C15 single 1.092 0.020
C08 H16 C16 single 1.092 0.020
C08 H16A C16 single 1.092 0.020
C08 H17 C17 single 1.092 0.020
C08 H17A C17 single 1.092 0.020
C08 H18 C18 single 1.092 0.020
C08 H18A C18 single 1.092 0.020
C08 H20 C20 single 1.083 0.020
C08 H21 C21 single 1.083 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
C08 F02 B F01 120.000 3.000
C08 F02 B N01 120.000 3.000
C08 F02 B N02 120.000 3.000
C08 F01 B N01 120.000 3.000
C08 F01 B N02 120.000 3.000
C08 N01 B N02 120.000 3.000
C08 B N01 C05 120.000 3.000
C08 B N01 C02 120.000 3.000
C08 C05 N01 C02 108.000 3.000
C08 N01 C05 C06 126.000 3.000
C08 N01 C05 C04 108.000 3.000
C08 C06 C05 C04 126.000 3.000
C08 C05 C06 H06 109.470 3.000
C08 C05 C06 H06A 109.470 3.000
C08 C05 C06 C07 109.470 3.000
C08 H06 C06 H06A 107.900 3.000
C08 H06 C06 C07 109.470 3.000
C08 H06A C06 C07 109.470 3.000
C08 C06 C07 H07 109.470 3.000
C08 C06 C07 H07A 109.470 3.000
C08 C06 C07 C08 111.000 3.000
C08 H07 C07 H07A 107.900 3.000
C08 H07 C07 C08 109.470 3.000
C08 H07A C07 C08 109.470 3.000
C08 C07 C08 H08 109.470 3.000
C08 C07 C08 H08A 109.470 3.000
C08 C07 C08 C09 111.000 3.000
C08 H08 C08 H08A 107.900 3.000
C08 H08 C08 C09 109.470 3.000
C08 H08A C08 C09 109.470 3.000
C08 C08 C09 H09 109.470 3.000
C08 C08 C09 H09A 109.470 3.000
C08 C08 C09 C10 111.000 3.000
C08 H09 C09 H09A 107.900 3.000
C08 H09 C09 C10 109.470 3.000
C08 H09A C09 C10 109.470 3.000
C08 C09 C10 H10 109.470 3.000
C08 C09 C10 H10A 109.470 3.000
C08 C09 C10 C11 111.000 3.000
C08 H10 C10 H10A 107.900 3.000
C08 H10 C10 C11 109.470 3.000
C08 H10A C10 C11 109.470 3.000
C08 C10 C11 H11 109.470 3.000
C08 C10 C11 H11A 109.470 3.000
C08 C10 C11 C12 111.000 3.000
C08 H11 C11 H11A 107.900 3.000
C08 H11 C11 C12 109.470 3.000
C08 H11A C11 C12 109.470 3.000
C08 C11 C12 H12 109.470 3.000
C08 C11 C12 H12A 109.470 3.000
C08 C11 C12 C13 111.000 3.000
C08 H12 C12 H12A 107.900 3.000
C08 H12 C12 C13 109.470 3.000
C08 H12A C12 C13 109.470 3.000
C08 C12 C13 H13B 109.470 3.000
C08 C12 C13 H13A 109.470 3.000
C08 C12 C13 H13 109.470 3.000
C08 H13B C13 H13A 109.470 3.000
C08 H13B C13 H13 109.470 3.000
C08 H13A C13 H13 109.470 3.000
C08 C05 C04 H04 126.000 3.000
C08 C05 C04 C03 108.000 3.000
C08 H04 C04 C03 126.000 3.000
C08 C04 C03 H03 126.000 3.000
C08 C04 C03 C02 108.000 3.000
C08 H03 C03 C02 108.000 3.000
C08 N01 C02 C01 120.000 3.000
C08 N01 C02 C03 108.000 3.000
C08 C01 C02 C03 126.000 3.000
C08 B N02 C22 120.000 3.000
C08 B N02 C14 120.000 3.000
C08 C22 N02 C14 108.000 3.000
C08 N02 C22 C01 120.000 3.000
C08 N02 C22 C21 108.000 3.000
C08 C01 C22 C21 126.000 3.000
C08 C22 C01 H01 120.000 3.000
C08 C22 C01 C02 120.000 3.000
C08 H01 C01 C02 120.000 3.000
C08 C22 C21 H21 108.000 3.000
C08 C22 C21 C20 108.000 3.000
C08 H21 C21 C20 126.000 3.000
C08 C21 C20 H20 126.000 3.000
C08 C21 C20 C14 108.000 3.000
C08 H20 C20 C14 126.000 3.000
C08 C20 C14 C15 126.000 3.000
C08 C20 C14 N02 108.000 3.000
C08 C15 C14 N02 126.000 3.000
C08 C14 C15 H15 109.470 3.000
C08 C14 C15 H15A 109.470 3.000
C08 C14 C15 C16 109.470 3.000
C08 H15 C15 H15A 107.900 3.000
C08 H15 C15 C16 109.470 3.000
C08 H15A C15 C16 109.470 3.000
C08 C15 C16 H16 109.470 3.000
C08 C15 C16 H16A 109.470 3.000
C08 C15 C16 C17 111.000 3.000
C08 H16 C16 H16A 107.900 3.000
C08 H16 C16 C17 109.470 3.000
C08 H16A C16 C17 109.470 3.000
C08 C16 C17 H17 109.470 3.000
C08 C16 C17 H17A 109.470 3.000
C08 C16 C17 C18 111.000 3.000
C08 H17 C17 H17A 107.900 3.000
C08 H17 C17 C18 109.470 3.000
C08 H17A C17 C18 109.470 3.000
C08 C17 C18 H18 109.470 3.000
C08 C17 C18 H18A 109.470 3.000
C08 C17 C18 C19 109.470 3.000
C08 H18 C18 H18A 107.900 3.000
C08 H18 C18 C19 109.470 3.000
C08 H18A C18 C19 109.470 3.000
C08 C18 C19 O01 118.500 3.000
C08 C18 C19 O02 118.500 3.000
C08 O01 C19 O02 123.000 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
C08 CONST_1 F02 B N01 C02 120.000 0.000 0
C08 CONST_2 B N01 C05 C04 180.000 0.000 0
C08 var_1 N01 C05 C06 C07 -95.018 20.000 2
C08 var_2 C05 C06 C07 C08 179.973 20.000 3
C08 var_3 C06 C07 C08 C09 -179.971 20.000 3
C08 var_4 C07 C08 C09 C10 180.000 20.000 3
C08 var_5 C08 C09 C10 C11 179.971 20.000 3
C08 var_6 C09 C10 C11 C12 180.000 20.000 3
C08 var_7 C10 C11 C12 C13 -179.971 20.000 3
C08 var_8 C11 C12 C13 H13 -59.978 20.000 3
C08 CONST_3 N01 C05 C04 C03 0.000 0.000 0
C08 CONST_4 C05 C04 C03 C02 0.000 0.000 0
C08 CONST_5 B N01 C02 C01 0.000 0.000 0
C08 CONST_6 N01 C02 C03 C04 0.000 0.000 0
C08 CONST_7 F02 B N02 C22 -120.000 0.000 0
C08 CONST_8 B N02 C14 C20 180.000 0.000 0
C08 CONST_9 B N02 C22 C21 180.000 0.000 0
C08 CONST_10 N02 C22 C01 C02 0.000 0.000 0
C08 CONST_11 C22 C01 C02 N01 0.000 0.000 0
C08 CONST_12 N02 C22 C21 C20 0.000 0.000 0
C08 CONST_13 C22 C21 C20 C14 0.000 0.000 0
C08 CONST_14 C21 C20 C14 C15 180.000 0.000 0
C08 var_9 C20 C14 C15 C16 -65.016 20.000 2
C08 var_10 C14 C15 C16 C17 179.982 20.000 3
C08 var_11 C15 C16 C17 C18 -179.961 20.000 3
C08 var_12 C16 C17 C18 C19 -179.982 20.000 3
C08 var_13 C17 C18 C19 O02 -0.064 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
C08 chir_01 B N01 F01 N02 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
C08 plan-1 C01 0.020
C08 plan-1 C02 0.020
C08 plan-1 C22 0.020
C08 plan-1 H01 0.020
C08 plan-1 C03 0.020
C08 plan-1 N01 0.020
C08 plan-1 C04 0.020
C08 plan-1 C05 0.020
C08 plan-1 H03 0.020
C08 plan-1 H04 0.020
C08 plan-1 C06 0.020
C08 plan-1 B 0.020
C08 plan-1 N02 0.020
C08 plan-1 C21 0.020
C08 plan-1 C14 0.020
C08 plan-1 C20 0.020
C08 plan-1 C15 0.020
C08 plan-1 H20 0.020
C08 plan-1 H21 0.020
C08 plan-2 C19 0.020
C08 plan-2 C18 0.020
C08 plan-2 O01 0.020
C08 plan-2 O02 0.020
# ------------------------------------------------------
|
