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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
P41 P41 '6-[4-(2-fluorophenyl)-1,3-oxazol-5-y' non-polymer 41 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P41
#
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
P41 F24 F F 0.000 0.000 0.000 0.000
P41 C12 C CR6 0.000 -0.945 0.597 -0.758
P41 C10 C CR6 0.000 -1.963 -0.163 -1.337
P41 C3 C CR16 0.000 -2.931 0.461 -2.122
P41 H3 H H 0.000 -3.724 -0.123 -2.573
P41 C1 C CR16 0.000 -2.878 1.826 -2.324
P41 H1 H H 0.000 -3.629 2.312 -2.935
P41 C2 C CR16 0.000 -1.867 2.575 -1.749
P41 H2 H H 0.000 -1.831 3.645 -1.910
P41 C6 C CR16 0.000 -0.903 1.963 -0.969
P41 H6 H H 0.000 -0.114 2.555 -0.522
P41 C14 C CR5 0.000 -2.015 -1.627 -1.117
P41 N20 N NRD5 0.000 -0.986 -2.493 -1.232
P41 C8 C CR15 0.000 -1.413 -3.692 -0.963
P41 H8 H H 0.000 -0.806 -4.589 -0.980
P41 O23 O O2 0.000 -2.717 -3.649 -0.661
P41 C15 C CR5 0.000 -3.125 -2.364 -0.755
P41 C9 C CR6 0.000 -4.486 -1.849 -0.512
P41 C4 C CR16 0.000 -5.593 -2.486 -1.089
P41 H4 H H 0.000 -5.445 -3.359 -1.713
P41 C5 C CR16 0.000 -6.850 -2.019 -0.870
P41 H5 H H 0.000 -7.694 -2.523 -1.325
P41 C11 C CR56 0.000 -7.068 -0.884 -0.057
P41 N21 N NRD5 0.000 -8.235 -0.292 0.263
P41 C7 C CR16 0.000 -4.677 -0.729 0.292
P41 H7 H H 0.000 -3.826 -0.233 0.742
P41 C13 C CR56 0.000 -5.962 -0.249 0.519
P41 S25 S S2 0.000 -6.537 1.116 1.473
P41 C16 C CR5 0.000 -8.197 0.744 1.028
P41 N22 N NH1 0.000 -9.303 1.458 1.443
P41 HN22 H H 0.000 -9.188 2.261 2.045
P41 C19 C CH1 0.000 -10.641 1.051 1.012
P41 H19 H H 0.000 -10.686 -0.045 0.942
P41 C17 C CH3 0.000 -10.944 1.663 -0.358
P41 H17B H H 0.000 -10.229 1.326 -1.063
P41 H17A H H 0.000 -11.913 1.370 -0.672
P41 H17 H H 0.000 -10.901 2.720 -0.292
P41 C18 C CH3 0.000 -11.676 1.540 2.028
P41 H18B H H 0.000 -11.468 1.117 2.977
P41 H18A H H 0.000 -11.633 2.596 2.096
P41 H18 H H 0.000 -12.645 1.246 1.716
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
P41 F24 n/a C12 START
P41 C12 F24 C10 .
P41 C10 C12 C14 .
P41 C3 C10 C1 .
P41 H3 C3 . .
P41 C1 C3 C2 .
P41 H1 C1 . .
P41 C2 C1 C6 .
P41 H2 C2 . .
P41 C6 C2 H6 .
P41 H6 C6 . .
P41 C14 C10 N20 .
P41 N20 C14 C8 .
P41 C8 N20 O23 .
P41 H8 C8 . .
P41 O23 C8 C15 .
P41 C15 O23 C9 .
P41 C9 C15 C7 .
P41 C4 C9 C5 .
P41 H4 C4 . .
P41 C5 C4 C11 .
P41 H5 C5 . .
P41 C11 C5 N21 .
P41 N21 C11 . .
P41 C7 C9 C13 .
P41 H7 C7 . .
P41 C13 C7 S25 .
P41 S25 C13 C16 .
P41 C16 S25 N22 .
P41 N22 C16 C19 .
P41 HN22 N22 . .
P41 C19 N22 C18 .
P41 H19 C19 . .
P41 C17 C19 H17 .
P41 H17B C17 . .
P41 H17A C17 . .
P41 H17 C17 . .
P41 C18 C19 H18 .
P41 H18B C18 . .
P41 H18A C18 . .
P41 H18 C18 . END
P41 C13 C11 . ADD
P41 C16 N21 . ADD
P41 C15 C14 . ADD
P41 C12 C6 . 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
P41 C13 C11 double 1.490 0.020
P41 C13 C7 single 1.390 0.020
P41 S25 C13 single 1.695 0.020
P41 C18 C19 single 1.524 0.020
P41 C17 C19 single 1.524 0.020
P41 C16 N21 double 1.350 0.020
P41 N22 C16 single 1.350 0.020
P41 C16 S25 single 1.745 0.020
P41 C9 C15 single 1.490 0.020
P41 C15 C14 double 1.490 0.020
P41 C15 O23 single 1.370 0.020
P41 C19 N22 single 1.450 0.020
P41 C11 C5 single 1.390 0.020
P41 N21 C11 single 1.350 0.020
P41 C12 C6 double 1.390 0.020
P41 C10 C12 single 1.487 0.020
P41 C12 F24 single 1.345 0.020
P41 C2 C1 double 1.390 0.020
P41 C1 C3 single 1.390 0.020
P41 C6 C2 single 1.390 0.020
P41 C3 C10 double 1.390 0.020
P41 C5 C4 double 1.390 0.020
P41 C4 C9 single 1.390 0.020
P41 C7 C9 double 1.390 0.020
P41 C8 N20 double 1.350 0.020
P41 O23 C8 single 1.380 0.020
P41 C14 C10 single 1.490 0.020
P41 N20 C14 single 1.350 0.020
P41 H18 C18 single 1.059 0.020
P41 H18A C18 single 1.059 0.020
P41 H18B C18 single 1.059 0.020
P41 H17 C17 single 1.059 0.020
P41 H17A C17 single 1.059 0.020
P41 H17B C17 single 1.059 0.020
P41 H19 C19 single 1.099 0.020
P41 H1 C1 single 1.083 0.020
P41 H2 C2 single 1.083 0.020
P41 H3 C3 single 1.083 0.020
P41 H4 C4 single 1.083 0.020
P41 H5 C5 single 1.083 0.020
P41 H6 C6 single 1.083 0.020
P41 H7 C7 single 1.083 0.020
P41 H8 C8 single 1.083 0.020
P41 HN22 N22 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
P41 F24 C12 C10 120.000 3.000
P41 F24 C12 C6 120.000 3.000
P41 C10 C12 C6 120.000 3.000
P41 C12 C10 C3 120.000 3.000
P41 C12 C10 C14 120.000 3.000
P41 C3 C10 C14 120.000 3.000
P41 C10 C3 H3 120.000 3.000
P41 C10 C3 C1 120.000 3.000
P41 H3 C3 C1 120.000 3.000
P41 C3 C1 H1 120.000 3.000
P41 C3 C1 C2 120.000 3.000
P41 H1 C1 C2 120.000 3.000
P41 C1 C2 H2 120.000 3.000
P41 C1 C2 C6 120.000 3.000
P41 H2 C2 C6 120.000 3.000
P41 C2 C6 H6 120.000 3.000
P41 C2 C6 C12 120.000 3.000
P41 H6 C6 C12 120.000 3.000
P41 C10 C14 N20 126.000 3.000
P41 C10 C14 C15 126.000 3.000
P41 N20 C14 C15 108.000 3.000
P41 C14 N20 C8 108.000 3.000
P41 N20 C8 H8 126.000 3.000
P41 N20 C8 O23 108.000 3.000
P41 H8 C8 O23 126.000 3.000
P41 C8 O23 C15 108.000 3.000
P41 O23 C15 C9 126.000 3.000
P41 O23 C15 C14 108.000 3.000
P41 C9 C15 C14 126.000 3.000
P41 C15 C9 C4 120.000 3.000
P41 C15 C9 C7 120.000 3.000
P41 C4 C9 C7 120.000 3.000
P41 C9 C4 H4 120.000 3.000
P41 C9 C4 C5 120.000 3.000
P41 H4 C4 C5 120.000 3.000
P41 C4 C5 H5 120.000 3.000
P41 C4 C5 C11 120.000 3.000
P41 H5 C5 C11 120.000 3.000
P41 C5 C11 N21 132.000 3.000
P41 C5 C11 C13 120.000 3.000
P41 N21 C11 C13 108.000 3.000
P41 C11 N21 C16 108.000 3.000
P41 C9 C7 H7 120.000 3.000
P41 C9 C7 C13 120.000 3.000
P41 H7 C7 C13 120.000 3.000
P41 C7 C13 S25 120.000 3.000
P41 C7 C13 C11 120.000 3.000
P41 S25 C13 C11 120.000 3.000
P41 C13 S25 C16 90.413 3.000
P41 S25 C16 N22 108.000 3.000
P41 S25 C16 N21 108.000 3.000
P41 N22 C16 N21 108.000 3.000
P41 C16 N22 HN22 120.000 3.000
P41 C16 N22 C19 120.000 3.000
P41 HN22 N22 C19 118.500 3.000
P41 N22 C19 H19 108.550 3.000
P41 N22 C19 C17 110.000 3.000
P41 N22 C19 C18 110.000 3.000
P41 H19 C19 C17 108.340 3.000
P41 H19 C19 C18 108.340 3.000
P41 C17 C19 C18 111.000 3.000
P41 C19 C17 H17B 109.470 3.000
P41 C19 C17 H17A 109.470 3.000
P41 C19 C17 H17 109.470 3.000
P41 H17B C17 H17A 109.470 3.000
P41 H17B C17 H17 109.470 3.000
P41 H17A C17 H17 109.470 3.000
P41 C19 C18 H18B 109.470 3.000
P41 C19 C18 H18A 109.470 3.000
P41 C19 C18 H18 109.470 3.000
P41 H18B C18 H18A 109.470 3.000
P41 H18B C18 H18 109.470 3.000
P41 H18A C18 H18 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
P41 CONST_1 F24 C12 C6 C2 180.000 0.000 0
P41 CONST_2 F24 C12 C10 C14 0.000 0.000 0
P41 CONST_3 C12 C10 C3 C1 0.000 0.000 0
P41 CONST_4 C10 C3 C1 C2 0.000 0.000 0
P41 CONST_5 C3 C1 C2 C6 0.000 0.000 0
P41 CONST_6 C1 C2 C6 C12 0.000 0.000 0
P41 var_1 C12 C10 C14 N20 -47.529 20.000 1
P41 CONST_7 C10 C14 N20 C8 180.000 0.000 0
P41 CONST_8 C14 N20 C8 O23 0.000 0.000 0
P41 CONST_9 N20 C8 O23 C15 0.000 0.000 0
P41 CONST_10 C8 O23 C15 C9 180.000 0.000 0
P41 CONST_11 O23 C15 C14 C10 180.000 0.000 0
P41 var_2 O23 C15 C9 C7 132.193 20.000 1
P41 CONST_12 C15 C9 C4 C5 180.000 0.000 0
P41 CONST_13 C9 C4 C5 C11 0.000 0.000 0
P41 CONST_14 C4 C5 C11 N21 180.000 0.000 0
P41 CONST_15 C5 C11 N21 C16 180.000 0.000 0
P41 CONST_16 C15 C9 C7 C13 180.000 0.000 0
P41 CONST_17 C9 C7 C13 S25 180.000 0.000 0
P41 CONST_18 C7 C13 C11 C5 0.000 0.000 0
P41 CONST_19 C7 C13 S25 C16 180.000 0.000 0
P41 CONST_20 C13 S25 C16 N22 180.000 0.000 0
P41 CONST_21 S25 C16 N21 C11 0.000 0.000 0
P41 var_3 S25 C16 N22 C19 -179.720 20.000 1
P41 var_4 C16 N22 C19 C18 155.032 20.000 3
P41 var_5 N22 C19 C17 H17 -59.970 20.000 3
P41 var_6 N22 C19 C18 H18 179.983 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
P41 chir_01 C19 C18 C17 N22 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
P41 plan-1 C13 0.020
P41 plan-1 C11 0.020
P41 plan-1 C7 0.020
P41 plan-1 S25 0.020
P41 plan-1 C16 0.020
P41 plan-1 N21 0.020
P41 plan-1 N22 0.020
P41 plan-1 C5 0.020
P41 plan-1 C4 0.020
P41 plan-1 H5 0.020
P41 plan-1 C9 0.020
P41 plan-1 H7 0.020
P41 plan-1 C15 0.020
P41 plan-1 H4 0.020
P41 plan-1 HN22 0.020
P41 plan-2 C15 0.020
P41 plan-2 C9 0.020
P41 plan-2 C14 0.020
P41 plan-2 O23 0.020
P41 plan-2 C8 0.020
P41 plan-2 N20 0.020
P41 plan-2 H8 0.020
P41 plan-2 C10 0.020
P41 plan-3 C12 0.020
P41 plan-3 C6 0.020
P41 plan-3 C10 0.020
P41 plan-3 F24 0.020
P41 plan-3 C1 0.020
P41 plan-3 C2 0.020
P41 plan-3 C3 0.020
P41 plan-3 H1 0.020
P41 plan-3 H2 0.020
P41 plan-3 H3 0.020
P41 plan-3 H6 0.020
P41 plan-3 C14 0.020
P41 plan-4 N22 0.020
P41 plan-4 C16 0.020
P41 plan-4 C19 0.020
P41 plan-4 HN22 0.020
# ------------------------------------------------------
|
