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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
3FN 3FN '6-(2,4-difluorophenoxy)-8-methyl-2-(' non-polymer 46 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3FN
#
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
3FN O19 O O 0.000 0.000 0.000 0.000
3FN C15 C CR6 0.000 -1.174 -0.013 0.328
3FN N14 N NR6 0.000 -2.069 -0.621 -0.470
3FN C18 C CH3 0.000 -1.617 -1.248 -1.714
3FN H18B H H 0.000 -1.848 -2.282 -1.692
3FN H18A H H 0.000 -2.107 -0.795 -2.536
3FN H18 H H 0.000 -0.570 -1.122 -1.813
3FN C9 C CR66 0.000 -3.398 -0.665 -0.137
3FN N12 N NRD6 0.000 -4.294 -1.257 -0.916
3FN C8 C CR6 0.000 -5.574 -1.271 -0.576
3FN N13 N NH1 0.000 -6.477 -1.898 -1.412
3FN HN13 H H 0.000 -6.156 -2.335 -2.265
3FN C6 C CH1 0.000 -7.899 -1.930 -1.063
3FN H6 H H 0.000 -8.009 -2.010 0.027
3FN C5 C CH2 0.000 -8.577 -0.647 -1.554
3FN H5 H H 0.000 -8.424 -0.541 -2.630
3FN H5A H H 0.000 -8.145 0.215 -1.040
3FN C4 C CH2 0.000 -10.076 -0.723 -1.255
3FN H4 H H 0.000 -10.570 0.172 -1.640
3FN H4A H H 0.000 -10.228 -0.785 -0.175
3FN O3 O O2 0.000 -10.627 -1.882 -1.883
3FN C2 C CH2 0.000 -10.066 -3.115 -1.429
3FN H2A H H 0.000 -10.554 -3.948 -1.940
3FN H2 H H 0.000 -10.219 -3.210 -0.352
3FN C1 C CH2 0.000 -8.565 -3.134 -1.736
3FN H1A H H 0.000 -8.126 -4.057 -1.352
3FN H1 H H 0.000 -8.412 -3.082 -2.816
3FN C10 C CR66 0.000 -3.838 -0.052 1.058
3FN C11 C CR16 0.000 -5.200 -0.101 1.378
3FN H11 H H 0.000 -5.570 0.345 2.293
3FN N7 N NRD6 0.000 -6.023 -0.705 0.538
3FN C17 C CR16 0.000 -2.864 0.604 1.925
3FN H17 H H 0.000 -3.172 1.077 2.849
3FN C16 C CR6 0.000 -1.557 0.607 1.540
3FN O26 O O2 0.000 -0.622 1.208 2.322
3FN C20 C CR6 0.000 -0.009 2.323 1.843
3FN C25 C CR6 0.000 1.035 2.904 2.552
3FN F2 F F 0.000 1.443 2.360 3.720
3FN C21 C CR16 0.000 -0.426 2.883 0.644
3FN H21 H H 0.000 -1.240 2.432 0.090
3FN C22 C CR16 0.000 0.198 4.016 0.157
3FN H22 H H 0.000 -0.128 4.453 -0.779
3FN C23 C CR6 0.000 1.237 4.594 0.864
3FN F1 F F 0.000 1.845 5.703 0.387
3FN C24 C CR16 0.000 1.656 4.038 2.062
3FN H24 H H 0.000 2.470 4.491 2.614
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
3FN O19 n/a C15 START
3FN C15 O19 N14 .
3FN N14 C15 C9 .
3FN C18 N14 H18 .
3FN H18B C18 . .
3FN H18A C18 . .
3FN H18 C18 . .
3FN C9 N14 C10 .
3FN N12 C9 C8 .
3FN C8 N12 N13 .
3FN N13 C8 C6 .
3FN HN13 N13 . .
3FN C6 N13 C1 .
3FN H6 C6 . .
3FN C5 C6 C4 .
3FN H5 C5 . .
3FN H5A C5 . .
3FN C4 C5 O3 .
3FN H4 C4 . .
3FN H4A C4 . .
3FN O3 C4 C2 .
3FN C2 O3 H2 .
3FN H2A C2 . .
3FN H2 C2 . .
3FN C1 C6 H1 .
3FN H1A C1 . .
3FN H1 C1 . .
3FN C10 C9 C17 .
3FN C11 C10 N7 .
3FN H11 C11 . .
3FN N7 C11 . .
3FN C17 C10 C16 .
3FN H17 C17 . .
3FN C16 C17 O26 .
3FN O26 C16 C20 .
3FN C20 O26 C21 .
3FN C25 C20 F2 .
3FN F2 C25 . .
3FN C21 C20 C22 .
3FN H21 C21 . .
3FN C22 C21 C23 .
3FN H22 C22 . .
3FN C23 C22 C24 .
3FN F1 C23 . .
3FN C24 C23 H24 .
3FN H24 C24 . END
3FN C1 C2 . ADD
3FN C24 C25 . ADD
3FN C15 C16 . ADD
3FN C8 N7 . 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
3FN C1 C2 single 1.524 0.020
3FN C1 C6 single 1.524 0.020
3FN C2 O3 single 1.426 0.020
3FN C4 C5 single 1.524 0.020
3FN O3 C4 single 1.426 0.020
3FN C5 C6 single 1.524 0.020
3FN C24 C25 double 1.390 0.020
3FN C24 C23 single 1.390 0.020
3FN C15 C16 single 1.487 0.020
3FN C15 O19 double 1.250 0.020
3FN N14 C15 single 1.410 0.020
3FN C25 C20 single 1.487 0.020
3FN F2 C25 single 1.345 0.020
3FN C8 N7 double 1.350 0.020
3FN C8 N12 single 1.350 0.020
3FN N13 C8 single 1.350 0.020
3FN C6 N13 single 1.450 0.020
3FN C17 C10 single 1.390 0.020
3FN C10 C9 single 1.490 0.020
3FN C11 C10 double 1.390 0.020
3FN C16 C17 double 1.390 0.020
3FN C23 C22 double 1.390 0.020
3FN F1 C23 single 1.345 0.020
3FN C22 C21 single 1.390 0.020
3FN C21 C20 double 1.390 0.020
3FN C9 N14 single 1.410 0.020
3FN N12 C9 double 1.350 0.020
3FN N7 C11 single 1.337 0.020
3FN O26 C16 single 1.370 0.020
3FN C20 O26 single 1.370 0.020
3FN C18 N14 single 1.465 0.020
3FN H1 C1 single 1.092 0.020
3FN H1A C1 single 1.092 0.020
3FN H2 C2 single 1.092 0.020
3FN H2A C2 single 1.092 0.020
3FN H4 C4 single 1.092 0.020
3FN H4A C4 single 1.092 0.020
3FN H5 C5 single 1.092 0.020
3FN H5A C5 single 1.092 0.020
3FN H24 C24 single 1.083 0.020
3FN H6 C6 single 1.099 0.020
3FN H17 C17 single 1.083 0.020
3FN H22 C22 single 1.083 0.020
3FN H21 C21 single 1.083 0.020
3FN H11 C11 single 1.083 0.020
3FN H18 C18 single 1.059 0.020
3FN H18A C18 single 1.059 0.020
3FN H18B C18 single 1.059 0.020
3FN HN13 N13 single 1.010 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
3FN O19 C15 N14 120.000 3.000
3FN O19 C15 C16 120.000 3.000
3FN N14 C15 C16 120.000 3.000
3FN C15 N14 C18 120.000 3.000
3FN C15 N14 C9 120.000 3.000
3FN C18 N14 C9 120.000 3.000
3FN N14 C18 H18B 109.470 3.000
3FN N14 C18 H18A 109.470 3.000
3FN N14 C18 H18 109.470 3.000
3FN H18B C18 H18A 109.470 3.000
3FN H18B C18 H18 109.470 3.000
3FN H18A C18 H18 109.470 3.000
3FN N14 C9 N12 120.000 3.000
3FN N14 C9 C10 120.000 3.000
3FN N12 C9 C10 120.000 3.000
3FN C9 N12 C8 120.000 3.000
3FN N12 C8 N13 120.000 3.000
3FN N12 C8 N7 120.000 3.000
3FN N13 C8 N7 120.000 3.000
3FN C8 N13 HN13 120.000 3.000
3FN C8 N13 C6 120.000 3.000
3FN HN13 N13 C6 118.500 3.000
3FN N13 C6 H6 108.550 3.000
3FN N13 C6 C5 110.000 3.000
3FN N13 C6 C1 110.000 3.000
3FN H6 C6 C5 108.340 3.000
3FN H6 C6 C1 108.340 3.000
3FN C5 C6 C1 109.470 3.000
3FN C6 C5 H5 109.470 3.000
3FN C6 C5 H5A 109.470 3.000
3FN C6 C5 C4 111.000 3.000
3FN H5 C5 H5A 107.900 3.000
3FN H5 C5 C4 109.470 3.000
3FN H5A C5 C4 109.470 3.000
3FN C5 C4 H4 109.470 3.000
3FN C5 C4 H4A 109.470 3.000
3FN C5 C4 O3 109.470 3.000
3FN H4 C4 H4A 107.900 3.000
3FN H4 C4 O3 109.470 3.000
3FN H4A C4 O3 109.470 3.000
3FN C4 O3 C2 111.800 3.000
3FN O3 C2 H2A 109.470 3.000
3FN O3 C2 H2 109.470 3.000
3FN O3 C2 C1 109.470 3.000
3FN H2A C2 H2 107.900 3.000
3FN H2A C2 C1 109.470 3.000
3FN H2 C2 C1 109.470 3.000
3FN C6 C1 H1A 109.470 3.000
3FN C6 C1 H1 109.470 3.000
3FN C6 C1 C2 111.000 3.000
3FN H1A C1 H1 107.900 3.000
3FN H1A C1 C2 109.470 3.000
3FN H1 C1 C2 109.470 3.000
3FN C9 C10 C11 120.000 3.000
3FN C9 C10 C17 120.000 3.000
3FN C11 C10 C17 120.000 3.000
3FN C10 C11 H11 120.000 3.000
3FN C10 C11 N7 120.000 3.000
3FN H11 C11 N7 120.000 3.000
3FN C11 N7 C8 120.000 3.000
3FN C10 C17 H17 120.000 3.000
3FN C10 C17 C16 120.000 3.000
3FN H17 C17 C16 120.000 3.000
3FN C17 C16 O26 120.000 3.000
3FN C17 C16 C15 120.000 3.000
3FN O26 C16 C15 120.000 3.000
3FN C16 O26 C20 120.000 3.000
3FN O26 C20 C25 120.000 3.000
3FN O26 C20 C21 120.000 3.000
3FN C25 C20 C21 120.000 3.000
3FN C20 C25 F2 120.000 3.000
3FN C20 C25 C24 120.000 3.000
3FN F2 C25 C24 120.000 3.000
3FN C20 C21 H21 120.000 3.000
3FN C20 C21 C22 120.000 3.000
3FN H21 C21 C22 120.000 3.000
3FN C21 C22 H22 120.000 3.000
3FN C21 C22 C23 120.000 3.000
3FN H22 C22 C23 120.000 3.000
3FN C22 C23 F1 120.000 3.000
3FN C22 C23 C24 120.000 3.000
3FN F1 C23 C24 120.000 3.000
3FN C23 C24 H24 120.000 3.000
3FN C23 C24 C25 120.000 3.000
3FN H24 C24 C25 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
3FN CONST_1 O19 C15 C16 C17 180.000 0.000 0
3FN CONST_2 O19 C15 N14 C9 180.000 0.000 0
3FN var_1 C15 N14 C18 H18 -0.035 20.000 1
3FN CONST_3 C15 N14 C9 C10 0.000 0.000 0
3FN CONST_4 N14 C9 N12 C8 180.000 0.000 0
3FN CONST_5 C9 N12 C8 N13 180.000 0.000 0
3FN CONST_6 N12 C8 N7 C11 0.000 0.000 0
3FN var_2 N12 C8 N13 C6 -179.991 20.000 1
3FN var_3 C8 N13 C6 C1 -154.999 20.000 3
3FN var_4 N13 C6 C5 C4 180.000 20.000 3
3FN var_5 C6 C5 C4 O3 -60.000 20.000 3
3FN var_6 C5 C4 O3 C2 60.000 20.000 1
3FN var_7 C4 O3 C2 C1 -60.000 20.000 1
3FN var_8 N13 C6 C1 C2 180.000 20.000 3
3FN var_9 C6 C1 C2 O3 60.000 20.000 3
3FN CONST_7 N14 C9 C10 C17 0.000 0.000 0
3FN CONST_8 C9 C10 C11 N7 0.000 0.000 0
3FN CONST_9 C10 C11 N7 C8 0.000 0.000 0
3FN CONST_10 C9 C10 C17 C16 0.000 0.000 0
3FN CONST_11 C10 C17 C16 O26 180.000 0.000 0
3FN var_10 C17 C16 O26 C20 -112.976 20.000 1
3FN var_11 C16 O26 C20 C21 5.610 20.000 1
3FN CONST_12 O26 C20 C25 F2 0.000 0.000 0
3FN CONST_13 O26 C20 C21 C22 180.000 0.000 0
3FN CONST_14 C20 C21 C22 C23 0.000 0.000 0
3FN CONST_15 C21 C22 C23 C24 0.000 0.000 0
3FN CONST_16 C22 C23 C24 C25 0.000 0.000 0
3FN CONST_17 C23 C24 C25 C20 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
3FN chir_01 C6 C1 C5 N13 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
3FN plan-1 C24 0.020
3FN plan-1 C25 0.020
3FN plan-1 C23 0.020
3FN plan-1 H24 0.020
3FN plan-1 C22 0.020
3FN plan-1 C21 0.020
3FN plan-1 C20 0.020
3FN plan-1 F2 0.020
3FN plan-1 F1 0.020
3FN plan-1 H22 0.020
3FN plan-1 H21 0.020
3FN plan-1 O26 0.020
3FN plan-2 C15 0.020
3FN plan-2 C16 0.020
3FN plan-2 O19 0.020
3FN plan-2 N14 0.020
3FN plan-2 C17 0.020
3FN plan-2 C10 0.020
3FN plan-2 H17 0.020
3FN plan-2 O26 0.020
3FN plan-2 C9 0.020
3FN plan-2 C18 0.020
3FN plan-2 C8 0.020
3FN plan-2 C11 0.020
3FN plan-2 N7 0.020
3FN plan-2 N12 0.020
3FN plan-2 N13 0.020
3FN plan-2 H11 0.020
3FN plan-2 HN13 0.020
3FN plan-3 N13 0.020
3FN plan-3 C8 0.020
3FN plan-3 C6 0.020
3FN plan-3 HN13 0.020
# ------------------------------------------------------
|
