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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
IPX IPX '"4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2' non-polymer 48 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPX
#
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
IPX O28 O OC -0.500 0.000 0.000 0.000
IPX C26 C C 0.000 -1.180 0.228 -0.349
IPX O27 O OC -0.500 -1.439 0.488 -1.544
IPX C25 C CH2 0.000 -2.289 0.187 0.671
IPX H25 H H 0.000 -2.094 0.929 1.449
IPX H25A H H 0.000 -2.332 -0.807 1.121
IPX C24 C CH2 0.000 -3.621 0.499 -0.012
IPX H24 H H 0.000 -3.813 -0.243 -0.790
IPX H24A H H 0.000 -3.575 1.492 -0.462
IPX C23 C CH2 0.000 -4.748 0.458 1.023
IPX H23 H H 0.000 -4.553 1.200 1.800
IPX H23A H H 0.000 -4.791 -0.536 1.473
IPX C18 C CH1 0.000 -6.080 0.770 0.340
IPX H18 H H 0.000 -6.229 0.110 -0.526
IPX C17 C CR6 0.000 -6.124 2.220 -0.091
IPX C22 C CR16 0.000 -5.544 2.849 -1.181
IPX H22 H H 0.000 -4.950 2.276 -1.882
IPX C21 C CR16 0.000 -5.722 4.206 -1.375
IPX H21 H H 0.000 -5.268 4.695 -2.227
IPX C20 C CR16 0.000 -6.481 4.937 -0.480
IPX H20 H H 0.000 -6.622 6.000 -0.631
IPX C19 C CR16 0.000 -7.059 4.310 0.606
IPX H19 H H 0.000 -7.654 4.883 1.306
IPX C16 C CR6 0.000 -6.882 2.951 0.803
IPX C15 C CH2 0.000 -7.401 2.042 1.897
IPX H15A H H 0.000 -8.453 2.237 2.114
IPX H15 H H 0.000 -6.816 2.144 2.813
IPX C1 C CH1 0.000 -7.245 0.611 1.341
IPX H1 H H 0.000 -6.979 -0.093 2.142
IPX N14 N NH1 0.000 -8.467 0.183 0.655
IPX HN14 H H 0.000 -8.557 0.312 -0.343
IPX C12 C C 0.000 -9.470 -0.384 1.354
IPX O13 O O 0.000 -9.359 -0.540 2.556
IPX C9 C CR5 0.000 -10.696 -0.813 0.665
IPX C10 C CR15 0.000 -11.768 -1.399 1.259
IPX H10 H H 0.000 -11.867 -1.632 2.312
IPX C2 C CR56 0.000 -12.732 -1.652 0.254
IPX N8 N NR15 0.000 -10.938 -0.690 -0.689
IPX HN8 H H 0.000 -10.286 -0.279 -1.386
IPX C3 C CR56 0.000 -12.186 -1.201 -0.963
IPX C5 C CR16 0.000 -12.925 -1.330 -2.136
IPX H5 H H 0.000 -12.514 -0.986 -3.077
IPX C7 C CR16 0.000 -14.179 -1.896 -2.096
IPX H7 H H 0.000 -14.752 -1.995 -3.009
IPX C6 C CR6 0.000 -14.718 -2.343 -0.893
IPX F11 F F 0.000 -15.950 -2.895 -0.875
IPX C4 C CR16 0.000 -14.011 -2.226 0.270
IPX H4 H H 0.000 -14.438 -2.575 1.202
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
IPX O28 n/a C26 START
IPX C26 O28 C25 .
IPX O27 C26 . .
IPX C25 C26 C24 .
IPX H25 C25 . .
IPX H25A C25 . .
IPX C24 C25 C23 .
IPX H24 C24 . .
IPX H24A C24 . .
IPX C23 C24 C18 .
IPX H23 C23 . .
IPX H23A C23 . .
IPX C18 C23 C1 .
IPX H18 C18 . .
IPX C17 C18 C22 .
IPX C22 C17 C21 .
IPX H22 C22 . .
IPX C21 C22 C20 .
IPX H21 C21 . .
IPX C20 C21 C19 .
IPX H20 C20 . .
IPX C19 C20 C16 .
IPX H19 C19 . .
IPX C16 C19 C15 .
IPX C15 C16 H15 .
IPX H15A C15 . .
IPX H15 C15 . .
IPX C1 C18 N14 .
IPX H1 C1 . .
IPX N14 C1 C12 .
IPX HN14 N14 . .
IPX C12 N14 C9 .
IPX O13 C12 . .
IPX C9 C12 N8 .
IPX C10 C9 C2 .
IPX H10 C10 . .
IPX C2 C10 . .
IPX N8 C9 C3 .
IPX HN8 N8 . .
IPX C3 N8 C5 .
IPX C5 C3 C7 .
IPX H5 C5 . .
IPX C7 C5 C6 .
IPX H7 C7 . .
IPX C6 C7 C4 .
IPX F11 C6 . .
IPX C4 C6 H4 .
IPX H4 C4 . END
IPX C1 C15 . ADD
IPX C2 C3 . ADD
IPX C2 C4 . ADD
IPX C16 C17 . 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
IPX N14 C1 single 1.450 0.020
IPX C1 C15 single 1.524 0.020
IPX C1 C18 single 1.524 0.020
IPX C2 C3 double 1.490 0.020
IPX C2 C4 single 1.390 0.020
IPX C2 C10 single 1.440 0.020
IPX C5 C3 single 1.390 0.020
IPX C3 N8 single 1.340 0.020
IPX C4 C6 double 1.390 0.020
IPX C7 C5 double 1.390 0.020
IPX C6 C7 single 1.390 0.020
IPX F11 C6 single 1.345 0.020
IPX N8 C9 single 1.340 0.020
IPX C10 C9 double 1.387 0.020
IPX C9 C12 single 1.490 0.020
IPX O13 C12 double 1.220 0.020
IPX C12 N14 single 1.330 0.020
IPX C15 C16 single 1.511 0.020
IPX C16 C17 double 1.487 0.020
IPX C16 C19 single 1.390 0.020
IPX C17 C18 single 1.480 0.020
IPX C22 C17 single 1.390 0.020
IPX C18 C23 single 1.524 0.020
IPX C19 C20 double 1.390 0.020
IPX C20 C21 single 1.390 0.020
IPX C21 C22 double 1.390 0.020
IPX C23 C24 single 1.524 0.020
IPX C24 C25 single 1.524 0.020
IPX C25 C26 single 1.510 0.020
IPX O27 C26 deloc 1.250 0.020
IPX C26 O28 deloc 1.250 0.020
IPX H1 C1 single 1.099 0.020
IPX H4 C4 single 1.083 0.020
IPX H5 C5 single 1.083 0.020
IPX H7 C7 single 1.083 0.020
IPX HN8 N8 single 1.040 0.020
IPX H10 C10 single 1.083 0.020
IPX HN14 N14 single 1.010 0.020
IPX H15 C15 single 1.092 0.020
IPX H15A C15 single 1.092 0.020
IPX H18 C18 single 1.099 0.020
IPX H19 C19 single 1.083 0.020
IPX H20 C20 single 1.083 0.020
IPX H21 C21 single 1.083 0.020
IPX H22 C22 single 1.083 0.020
IPX H23 C23 single 1.092 0.020
IPX H23A C23 single 1.092 0.020
IPX H24 C24 single 1.092 0.020
IPX H24A C24 single 1.092 0.020
IPX H25 C25 single 1.092 0.020
IPX H25A C25 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
IPX O28 C26 O27 123.000 3.000
IPX O28 C26 C25 118.500 3.000
IPX O27 C26 C25 118.500 3.000
IPX C26 C25 H25 109.470 3.000
IPX C26 C25 H25A 109.470 3.000
IPX C26 C25 C24 109.470 3.000
IPX H25 C25 H25A 107.900 3.000
IPX H25 C25 C24 109.470 3.000
IPX H25A C25 C24 109.470 3.000
IPX C25 C24 H24 109.470 3.000
IPX C25 C24 H24A 109.470 3.000
IPX C25 C24 C23 111.000 3.000
IPX H24 C24 H24A 107.900 3.000
IPX H24 C24 C23 109.470 3.000
IPX H24A C24 C23 109.470 3.000
IPX C24 C23 H23 109.470 3.000
IPX C24 C23 H23A 109.470 3.000
IPX C24 C23 C18 111.000 3.000
IPX H23 C23 H23A 107.900 3.000
IPX H23 C23 C18 109.470 3.000
IPX H23A C23 C18 109.470 3.000
IPX C23 C18 H18 108.340 3.000
IPX C23 C18 C17 109.470 3.000
IPX C23 C18 C1 111.000 3.000
IPX H18 C18 C17 109.470 3.000
IPX H18 C18 C1 108.340 3.000
IPX C17 C18 C1 109.470 3.000
IPX C18 C17 C22 120.000 3.000
IPX C18 C17 C16 120.000 3.000
IPX C22 C17 C16 120.000 3.000
IPX C17 C22 H22 120.000 3.000
IPX C17 C22 C21 120.000 3.000
IPX H22 C22 C21 120.000 3.000
IPX C22 C21 H21 120.000 3.000
IPX C22 C21 C20 120.000 3.000
IPX H21 C21 C20 120.000 3.000
IPX C21 C20 H20 120.000 3.000
IPX C21 C20 C19 120.000 3.000
IPX H20 C20 C19 120.000 3.000
IPX C20 C19 H19 120.000 3.000
IPX C20 C19 C16 120.000 3.000
IPX H19 C19 C16 120.000 3.000
IPX C19 C16 C15 120.000 3.000
IPX C19 C16 C17 120.000 3.000
IPX C15 C16 C17 120.000 3.000
IPX C16 C15 H15A 109.470 3.000
IPX C16 C15 H15 109.470 3.000
IPX C16 C15 C1 109.470 3.000
IPX H15A C15 H15 107.900 3.000
IPX H15A C15 C1 109.470 3.000
IPX H15 C15 C1 109.470 3.000
IPX C18 C1 H1 108.340 3.000
IPX C18 C1 N14 110.000 3.000
IPX C18 C1 C15 111.000 3.000
IPX H1 C1 N14 108.550 3.000
IPX H1 C1 C15 108.340 3.000
IPX N14 C1 C15 110.000 3.000
IPX C1 N14 HN14 118.500 3.000
IPX C1 N14 C12 121.500 3.000
IPX HN14 N14 C12 120.000 3.000
IPX N14 C12 O13 123.000 3.000
IPX N14 C12 C9 120.000 3.000
IPX O13 C12 C9 120.500 3.000
IPX C12 C9 C10 126.000 3.000
IPX C12 C9 N8 126.000 3.000
IPX C10 C9 N8 108.000 3.000
IPX C9 C10 H10 126.000 3.000
IPX C9 C10 C2 108.000 3.000
IPX H10 C10 C2 108.000 3.000
IPX C10 C2 C3 120.000 3.000
IPX C10 C2 C4 126.000 3.000
IPX C3 C2 C4 120.000 3.000
IPX C9 N8 HN8 126.000 3.000
IPX C9 N8 C3 108.000 3.000
IPX HN8 N8 C3 126.000 3.000
IPX N8 C3 C5 132.000 3.000
IPX N8 C3 C2 108.000 3.000
IPX C5 C3 C2 120.000 3.000
IPX C3 C5 H5 120.000 3.000
IPX C3 C5 C7 120.000 3.000
IPX H5 C5 C7 120.000 3.000
IPX C5 C7 H7 120.000 3.000
IPX C5 C7 C6 120.000 3.000
IPX H7 C7 C6 120.000 3.000
IPX C7 C6 F11 120.000 3.000
IPX C7 C6 C4 120.000 3.000
IPX F11 C6 C4 120.000 3.000
IPX C6 C4 H4 120.000 3.000
IPX C6 C4 C2 120.000 3.000
IPX H4 C4 C2 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
IPX var_1 O28 C26 C25 C24 -179.992 20.000 3
IPX var_2 C26 C25 C24 C23 -179.980 20.000 3
IPX var_3 C25 C24 C23 C18 180.000 20.000 3
IPX var_4 C24 C23 C18 C1 174.985 20.000 3
IPX var_5 C23 C18 C17 C22 90.000 20.000 1
IPX CONST_1 C18 C17 C22 C21 180.000 0.000 0
IPX CONST_2 C17 C22 C21 C20 0.000 0.000 0
IPX CONST_3 C22 C21 C20 C19 0.000 0.000 0
IPX CONST_4 C21 C20 C19 C16 0.000 0.000 0
IPX CONST_5 C20 C19 C16 C15 180.000 0.000 0
IPX CONST_6 C19 C16 C17 C18 180.000 0.000 0
IPX var_6 C19 C16 C15 C1 150.000 20.000 2
IPX var_7 C23 C18 C1 N14 -150.000 20.000 3
IPX var_8 C18 C1 C15 C16 30.000 20.000 3
IPX var_9 C18 C1 N14 C12 160.594 20.000 3
IPX CONST_7 C1 N14 C12 C9 180.000 0.000 0
IPX var_10 N14 C12 C9 N8 -0.014 20.000 1
IPX CONST_8 C12 C9 C10 C2 180.000 0.000 0
IPX CONST_9 C9 C10 C2 C3 0.000 0.000 0
IPX CONST_10 C10 C2 C3 N8 0.000 0.000 0
IPX CONST_11 C10 C2 C4 C6 180.000 0.000 0
IPX CONST_12 C12 C9 N8 C3 180.000 0.000 0
IPX CONST_13 C9 N8 C3 C5 180.000 0.000 0
IPX CONST_14 N8 C3 C5 C7 180.000 0.000 0
IPX CONST_15 C3 C5 C7 C6 0.000 0.000 0
IPX CONST_16 C5 C7 C6 C4 0.000 0.000 0
IPX CONST_17 C7 C6 C4 C2 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
IPX chir_01 C1 N14 C15 C18 positiv
IPX chir_02 C18 C1 C17 C23 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
IPX plan-1 C2 0.020
IPX plan-1 C3 0.020
IPX plan-1 C4 0.020
IPX plan-1 C10 0.020
IPX plan-1 N8 0.020
IPX plan-1 C9 0.020
IPX plan-1 C5 0.020
IPX plan-1 C6 0.020
IPX plan-1 H4 0.020
IPX plan-1 C7 0.020
IPX plan-1 H5 0.020
IPX plan-1 F11 0.020
IPX plan-1 H7 0.020
IPX plan-1 HN8 0.020
IPX plan-1 C12 0.020
IPX plan-1 H10 0.020
IPX plan-2 C12 0.020
IPX plan-2 C9 0.020
IPX plan-2 O13 0.020
IPX plan-2 N14 0.020
IPX plan-2 HN14 0.020
IPX plan-3 N14 0.020
IPX plan-3 C1 0.020
IPX plan-3 C12 0.020
IPX plan-3 HN14 0.020
IPX plan-4 C16 0.020
IPX plan-4 C15 0.020
IPX plan-4 C17 0.020
IPX plan-4 C19 0.020
IPX plan-4 C20 0.020
IPX plan-4 C21 0.020
IPX plan-4 C22 0.020
IPX plan-4 C18 0.020
IPX plan-4 H19 0.020
IPX plan-4 H20 0.020
IPX plan-4 H21 0.020
IPX plan-4 H22 0.020
IPX plan-5 C26 0.020
IPX plan-5 C25 0.020
IPX plan-5 O27 0.020
IPX plan-5 O28 0.020
# ------------------------------------------------------
|
