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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
P99 P99 '2-[2,6-difluoro-4-({2-[(phenylsulfon' non-polymer 42 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P99
#
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
P99 F26 F F 0.000 0.000 0.000 0.000
P99 C25 C CR6 0.000 -0.819 -1.047 -0.240
P99 C06 C CR6 0.000 -0.289 -2.321 -0.393
P99 O05 O O2 0.000 1.055 -2.515 -0.301
P99 C04 C CH2 0.000 1.580 -2.805 0.996
P99 H04 H H 0.000 1.124 -3.721 1.377
P99 H04A H H 0.000 1.354 -1.979 1.673
P99 C02 C C 0.000 3.073 -2.987 0.903
P99 O03 O O 0.000 3.632 -2.879 -0.167
P99 N01 N NH2 0.000 3.788 -3.270 2.011
P99 HN0A H H 0.000 4.792 -3.393 1.954
P99 HN01 H H 0.000 3.325 -3.361 2.908
P99 C24 C CR16 0.000 -2.184 -0.849 -0.338
P99 H24 H H 0.000 -2.596 0.146 -0.227
P99 C10 C CR6 0.000 -3.027 -1.927 -0.580
P99 C09 C CR16 0.000 -2.497 -3.202 -0.727
P99 H09 H H 0.000 -3.153 -4.043 -0.916
P99 C07 C CR6 0.000 -1.131 -3.398 -0.633
P99 F08 F F 0.000 -0.616 -4.639 -0.777
P99 S11 S S2 0.000 -4.767 -1.676 -0.697
P99 C12 C CH2 0.000 -4.940 0.111 -0.440
P99 H12 H H 0.000 -4.385 0.645 -1.214
P99 H12A H H 0.000 -4.541 0.378 0.541
P99 C13 C CH2 0.000 -6.420 0.496 -0.514
P99 H13 H H 0.000 -6.974 -0.040 0.260
P99 H13A H H 0.000 -6.817 0.228 -1.495
P99 N14 N NH1 0.000 -6.559 1.939 -0.306
P99 HN14 H H 0.000 -5.789 2.472 0.075
P99 S15 S ST 0.000 -7.979 2.698 -0.694
P99 O16 O OS 0.000 -7.810 4.066 -0.348
P99 O17 O OS 0.000 -8.320 2.264 -2.003
P99 C18 C CR6 0.000 -9.222 2.062 0.381
P99 C23 C CR16 0.000 -9.957 0.953 0.008
P99 H23 H H 0.000 -9.773 0.478 -0.948
P99 C22 C CR16 0.000 -10.928 0.451 0.854
P99 H22 H H 0.000 -11.499 -0.423 0.566
P99 C21 C CR16 0.000 -11.170 1.064 2.069
P99 H21 H H 0.000 -11.934 0.673 2.731
P99 C20 C CR16 0.000 -10.439 2.177 2.440
P99 H20 H H 0.000 -10.630 2.658 3.391
P99 C19 C CR16 0.000 -9.464 2.676 1.596
P99 H19 H H 0.000 -8.890 3.548 1.886
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
P99 F26 n/a C25 START
P99 C25 F26 C24 .
P99 C06 C25 O05 .
P99 O05 C06 C04 .
P99 C04 O05 C02 .
P99 H04 C04 . .
P99 H04A C04 . .
P99 C02 C04 N01 .
P99 O03 C02 . .
P99 N01 C02 HN01 .
P99 HN0A N01 . .
P99 HN01 N01 . .
P99 C24 C25 C10 .
P99 H24 C24 . .
P99 C10 C24 S11 .
P99 C09 C10 C07 .
P99 H09 C09 . .
P99 C07 C09 F08 .
P99 F08 C07 . .
P99 S11 C10 C12 .
P99 C12 S11 C13 .
P99 H12 C12 . .
P99 H12A C12 . .
P99 C13 C12 N14 .
P99 H13 C13 . .
P99 H13A C13 . .
P99 N14 C13 S15 .
P99 HN14 N14 . .
P99 S15 N14 C18 .
P99 O16 S15 . .
P99 O17 S15 . .
P99 C18 S15 C23 .
P99 C23 C18 C22 .
P99 H23 C23 . .
P99 C22 C23 C21 .
P99 H22 C22 . .
P99 C21 C22 C20 .
P99 H21 C21 . .
P99 C20 C21 C19 .
P99 H20 C20 . .
P99 C19 C20 H19 .
P99 H19 C19 . END
P99 C06 C07 . ADD
P99 C18 C19 . 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
P99 N01 C02 single 1.332 0.020
P99 HN01 N01 single 1.010 0.020
P99 HN0A N01 single 1.010 0.020
P99 O03 C02 double 1.220 0.020
P99 C02 C04 single 1.510 0.020
P99 C04 O05 single 1.426 0.020
P99 H04 C04 single 1.092 0.020
P99 H04A C04 single 1.092 0.020
P99 O05 C06 single 1.370 0.020
P99 C06 C07 double 1.487 0.020
P99 C06 C25 single 1.487 0.020
P99 F08 C07 single 1.345 0.020
P99 C07 C09 single 1.390 0.020
P99 C09 C10 double 1.390 0.020
P99 H09 C09 single 1.083 0.020
P99 S11 C10 single 1.695 0.020
P99 C10 C24 single 1.390 0.020
P99 C12 S11 single 1.762 0.020
P99 C13 C12 single 1.524 0.020
P99 H12 C12 single 1.092 0.020
P99 H12A C12 single 1.092 0.020
P99 N14 C13 single 1.450 0.020
P99 H13 C13 single 1.092 0.020
P99 H13A C13 single 1.092 0.020
P99 S15 N14 single 1.600 0.020
P99 HN14 N14 single 1.010 0.020
P99 O16 S15 double 1.436 0.020
P99 O17 S15 double 1.436 0.020
P99 C18 S15 single 1.595 0.020
P99 C23 C18 double 1.390 0.020
P99 C18 C19 single 1.390 0.020
P99 C19 C20 double 1.390 0.020
P99 H19 C19 single 1.083 0.020
P99 C20 C21 single 1.390 0.020
P99 H20 C20 single 1.083 0.020
P99 C21 C22 double 1.390 0.020
P99 H21 C21 single 1.083 0.020
P99 C22 C23 single 1.390 0.020
P99 H22 C22 single 1.083 0.020
P99 H23 C23 single 1.083 0.020
P99 C24 C25 double 1.390 0.020
P99 H24 C24 single 1.083 0.020
P99 C25 F26 single 1.345 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
P99 F26 C25 C06 120.000 3.000
P99 F26 C25 C24 120.000 3.000
P99 C06 C25 C24 120.000 3.000
P99 C25 C06 O05 120.000 3.000
P99 C25 C06 C07 120.000 3.000
P99 O05 C06 C07 120.000 3.000
P99 C06 O05 C04 120.000 3.000
P99 O05 C04 H04 109.470 3.000
P99 O05 C04 H04A 109.470 3.000
P99 O05 C04 C02 109.470 3.000
P99 H04 C04 H04A 107.900 3.000
P99 H04 C04 C02 109.470 3.000
P99 H04A C04 C02 109.470 3.000
P99 C04 C02 O03 120.500 3.000
P99 C04 C02 N01 116.500 3.000
P99 O03 C02 N01 123.000 3.000
P99 C02 N01 HN0A 120.000 3.000
P99 C02 N01 HN01 120.000 3.000
P99 HN0A N01 HN01 120.000 3.000
P99 C25 C24 H24 120.000 3.000
P99 C25 C24 C10 120.000 3.000
P99 H24 C24 C10 120.000 3.000
P99 C24 C10 C09 120.000 3.000
P99 C24 C10 S11 120.000 3.000
P99 C09 C10 S11 120.000 3.000
P99 C10 C09 H09 120.000 3.000
P99 C10 C09 C07 120.000 3.000
P99 H09 C09 C07 120.000 3.000
P99 C09 C07 F08 120.000 3.000
P99 C09 C07 C06 120.000 3.000
P99 F08 C07 C06 120.000 3.000
P99 C10 S11 C12 103.001 3.000
P99 S11 C12 H12 109.500 3.000
P99 S11 C12 H12A 109.500 3.000
P99 S11 C12 C13 109.500 3.000
P99 H12 C12 H12A 107.900 3.000
P99 H12 C12 C13 109.470 3.000
P99 H12A C12 C13 109.470 3.000
P99 C12 C13 H13 109.470 3.000
P99 C12 C13 H13A 109.470 3.000
P99 C12 C13 N14 112.000 3.000
P99 H13 C13 H13A 107.900 3.000
P99 H13 C13 N14 109.470 3.000
P99 H13A C13 N14 109.470 3.000
P99 C13 N14 HN14 118.500 3.000
P99 C13 N14 S15 120.000 3.000
P99 HN14 N14 S15 120.000 3.000
P99 N14 S15 O16 109.500 3.000
P99 N14 S15 O17 109.500 3.000
P99 N14 S15 C18 109.500 3.000
P99 O16 S15 O17 109.500 3.000
P99 O16 S15 C18 109.500 3.000
P99 O17 S15 C18 109.500 3.000
P99 S15 C18 C23 120.000 3.000
P99 S15 C18 C19 120.000 3.000
P99 C23 C18 C19 120.000 3.000
P99 C18 C23 H23 120.000 3.000
P99 C18 C23 C22 120.000 3.000
P99 H23 C23 C22 120.000 3.000
P99 C23 C22 H22 120.000 3.000
P99 C23 C22 C21 120.000 3.000
P99 H22 C22 C21 120.000 3.000
P99 C22 C21 H21 120.000 3.000
P99 C22 C21 C20 120.000 3.000
P99 H21 C21 C20 120.000 3.000
P99 C21 C20 H20 120.000 3.000
P99 C21 C20 C19 120.000 3.000
P99 H20 C20 C19 120.000 3.000
P99 C20 C19 H19 120.000 3.000
P99 C20 C19 C18 120.000 3.000
P99 H19 C19 C18 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
P99 CONST_1 F26 C25 C06 O05 0.000 0.000 0
P99 CONST_2 C25 C06 C07 C09 0.000 0.000 0
P99 var_1 C25 C06 O05 C04 90.011 20.000 1
P99 var_2 C06 O05 C04 C02 -179.984 20.000 1
P99 var_3 O05 C04 C02 N01 -179.998 20.000 3
P99 CONST_3 C04 C02 N01 HN01 0.000 0.000 0
P99 CONST_4 F26 C25 C24 C10 180.000 0.000 0
P99 CONST_5 C25 C24 C10 S11 180.000 0.000 0
P99 CONST_6 C24 C10 C09 C07 0.000 0.000 0
P99 CONST_7 C10 C09 C07 F08 180.000 0.000 0
P99 var_4 C24 C10 S11 C12 0.102 20.000 1
P99 var_5 C10 S11 C12 C13 179.998 20.000 1
P99 var_6 S11 C12 C13 N14 179.969 20.000 3
P99 var_7 C12 C13 N14 S15 164.984 20.000 3
P99 var_8 C13 N14 S15 C18 64.965 20.000 1
P99 var_9 N14 S15 C18 C23 -90.273 20.000 1
P99 CONST_8 S15 C18 C19 C20 180.000 0.000 0
P99 CONST_9 S15 C18 C23 C22 180.000 0.000 0
P99 CONST_10 C18 C23 C22 C21 0.000 0.000 0
P99 CONST_11 C23 C22 C21 C20 0.000 0.000 0
P99 CONST_12 C22 C21 C20 C19 0.000 0.000 0
P99 CONST_13 C21 C20 C19 C18 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
P99 chir_01 S15 N14 O16 O17 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
P99 plan-1 N01 0.020
P99 plan-1 C02 0.020
P99 plan-1 HN01 0.020
P99 plan-1 HN0A 0.020
P99 plan-2 C02 0.020
P99 plan-2 N01 0.020
P99 plan-2 O03 0.020
P99 plan-2 C04 0.020
P99 plan-2 HN0A 0.020
P99 plan-2 HN01 0.020
P99 plan-3 C06 0.020
P99 plan-3 O05 0.020
P99 plan-3 C07 0.020
P99 plan-3 C25 0.020
P99 plan-3 C09 0.020
P99 plan-3 C10 0.020
P99 plan-3 C24 0.020
P99 plan-3 F08 0.020
P99 plan-3 H09 0.020
P99 plan-3 S11 0.020
P99 plan-3 H24 0.020
P99 plan-3 F26 0.020
P99 plan-4 N14 0.020
P99 plan-4 C13 0.020
P99 plan-4 S15 0.020
P99 plan-4 HN14 0.020
P99 plan-5 C18 0.020
P99 plan-5 S15 0.020
P99 plan-5 C19 0.020
P99 plan-5 C23 0.020
P99 plan-5 C20 0.020
P99 plan-5 C21 0.020
P99 plan-5 C22 0.020
P99 plan-5 H19 0.020
P99 plan-5 H20 0.020
P99 plan-5 H21 0.020
P99 plan-5 H22 0.020
P99 plan-5 H23 0.020
# ------------------------------------------------------
|
