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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
IPK IPK '2-({4-[(4-benzylpiperidin-1-yl)carbo' non-polymer 58 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPK
#
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
IPK OAA O O 0.000 0.000 0.000 0.000
IPK CAX C C 0.000 -1.169 0.136 -0.305
IPK NBF N N 0.000 -1.593 1.295 -0.847
IPK CAP C CH2 0.000 -3.023 1.523 -1.103
IPK HAPA H H 0.000 -3.608 0.699 -0.689
IPK HAP H H 0.000 -3.199 1.588 -2.179
IPK CAQ C CH2 0.000 -0.637 2.354 -1.193
IPK HAQ H H 0.000 -0.612 2.489 -2.276
IPK HAQA H H 0.000 0.360 2.083 -0.838
IPK CAO C CH2 0.000 -1.082 3.660 -0.523
IPK HAO H H 0.000 -0.434 4.476 -0.849
IPK HAOA H H 0.000 -1.015 3.554 0.561
IPK CBE C CH1 0.000 -2.528 3.964 -0.920
IPK HBE H H 0.000 -2.598 4.047 -2.014
IPK CAN C CH2 0.000 -3.441 2.835 -0.435
IPK HANA H H 0.000 -4.476 3.065 -0.698
IPK HAN H H 0.000 -3.354 2.737 0.649
IPK CAS C CH2 0.000 -2.964 5.283 -0.280
IPK HAS H H 0.000 -2.260 6.071 -0.556
IPK HASA H H 0.000 -2.979 5.173 0.806
IPK CAZ C CR6 0.000 -4.343 5.646 -0.769
IPK CAF C CR16 0.000 -4.493 6.431 -1.897
IPK HAF H H 0.000 -3.619 6.781 -2.433
IPK CAC C CR16 0.000 -5.757 6.769 -2.341
IPK HAC H H 0.000 -5.875 7.384 -3.224
IPK CAG C CR16 0.000 -5.458 5.209 -0.077
IPK HAG H H 0.000 -5.340 4.607 0.815
IPK CAD C CR16 0.000 -6.723 5.542 -0.525
IPK HAD H H 0.000 -7.596 5.191 0.010
IPK CAB C CR16 0.000 -6.873 6.322 -1.657
IPK HAB H H 0.000 -7.864 6.583 -2.007
IPK CBA C CR6 0.000 -2.125 -0.970 -0.081
IPK CAJ C CR16 0.000 -3.087 -1.269 -1.046
IPK HAJ H H 0.000 -3.140 -0.690 -1.959
IPK CAK C CR16 0.000 -2.064 -1.721 1.094
IPK HAK H H 0.000 -1.317 -1.496 1.844
IPK CAI C CR16 0.000 -2.959 -2.751 1.296
IPK HAI H H 0.000 -2.916 -3.332 2.209
IPK CAY C CR6 0.000 -3.911 -3.044 0.336
IPK CAH C CR16 0.000 -3.973 -2.306 -0.833
IPK HAH H H 0.000 -4.717 -2.543 -1.583
IPK CAR C CH2 0.000 -4.885 -4.170 0.564
IPK HAR H H 0.000 -4.416 -4.936 1.185
IPK HARA H H 0.000 -5.168 -4.606 -0.397
IPK SAW S S2 0.000 -6.360 -3.533 1.399
IPK C21 C CR5 0.000 -7.299 -5.018 1.536
IPK N3 N NRD5 0.000 -6.914 -6.197 1.106
IPK C23 C CR56 0.000 -7.873 -7.113 1.370
IPK C25 C CR16 0.000 -8.007 -8.488 1.148
IPK H25 H H 0.000 -7.219 -9.046 0.657
IPK C26 C CR16 0.000 -9.149 -9.115 1.560
IPK H26 H H 0.000 -9.259 -10.179 1.393
IPK N4 N NRD6 0.000 -10.123 -8.450 2.159
IPK C24 C CR16 0.000 -10.051 -7.152 2.391
IPK H24 H H 0.000 -10.874 -6.645 2.880
IPK C22 C CR56 0.000 -8.930 -6.437 2.011
IPK N2 N NR15 0.000 -8.539 -5.112 2.101
IPK H23 H H 0.000 -9.088 -4.334 2.520
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
IPK OAA n/a CAX START
IPK CAX OAA CBA .
IPK NBF CAX CAQ .
IPK CAP NBF HAP .
IPK HAPA CAP . .
IPK HAP CAP . .
IPK CAQ NBF CAO .
IPK HAQ CAQ . .
IPK HAQA CAQ . .
IPK CAO CAQ CBE .
IPK HAO CAO . .
IPK HAOA CAO . .
IPK CBE CAO CAS .
IPK HBE CBE . .
IPK CAN CBE HAN .
IPK HANA CAN . .
IPK HAN CAN . .
IPK CAS CBE CAZ .
IPK HAS CAS . .
IPK HASA CAS . .
IPK CAZ CAS CAG .
IPK CAF CAZ CAC .
IPK HAF CAF . .
IPK CAC CAF HAC .
IPK HAC CAC . .
IPK CAG CAZ CAD .
IPK HAG CAG . .
IPK CAD CAG CAB .
IPK HAD CAD . .
IPK CAB CAD HAB .
IPK HAB CAB . .
IPK CBA CAX CAK .
IPK CAJ CBA HAJ .
IPK HAJ CAJ . .
IPK CAK CBA CAI .
IPK HAK CAK . .
IPK CAI CAK CAY .
IPK HAI CAI . .
IPK CAY CAI CAR .
IPK CAH CAY HAH .
IPK HAH CAH . .
IPK CAR CAY SAW .
IPK HAR CAR . .
IPK HARA CAR . .
IPK SAW CAR C21 .
IPK C21 SAW N3 .
IPK N3 C21 C23 .
IPK C23 N3 C25 .
IPK C25 C23 C26 .
IPK H25 C25 . .
IPK C26 C25 N4 .
IPK H26 C26 . .
IPK N4 C26 C24 .
IPK C24 N4 C22 .
IPK H24 C24 . .
IPK C22 C24 N2 .
IPK N2 C22 H23 .
IPK H23 N2 . END
IPK CAB CAC . ADD
IPK CAH CAJ . ADD
IPK CAN CAP . ADD
IPK C21 N2 . ADD
IPK C22 C23 . 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
IPK CAX OAA double 1.220 0.020
IPK CAB CAC double 1.390 0.020
IPK CAB CAD single 1.390 0.020
IPK CAD CAG double 1.390 0.020
IPK CAC CAF single 1.390 0.020
IPK CAG CAZ single 1.390 0.020
IPK CAY CAI double 1.390 0.020
IPK CAH CAJ double 1.390 0.020
IPK CAI CAK single 1.390 0.020
IPK CAK CBA double 1.390 0.020
IPK CBE CAO single 1.524 0.020
IPK CAN CAP single 1.524 0.020
IPK CAO CAQ single 1.524 0.020
IPK CAQ NBF single 1.455 0.020
IPK SAW CAR single 1.762 0.020
IPK CBA CAX single 1.500 0.020
IPK NBF CAX single 1.330 0.020
IPK CAH CAY single 1.390 0.020
IPK CAR CAY single 1.511 0.020
IPK CAF CAZ double 1.390 0.020
IPK CAZ CAS single 1.511 0.020
IPK CAJ CBA single 1.390 0.020
IPK CAN CBE single 1.524 0.020
IPK CAS CBE single 1.524 0.020
IPK CAP NBF single 1.455 0.020
IPK C21 SAW single 1.745 0.020
IPK C21 N2 single 1.340 0.020
IPK N3 C21 double 1.350 0.020
IPK N2 C22 single 1.340 0.020
IPK C23 N3 single 1.350 0.020
IPK C22 C24 single 1.390 0.020
IPK C22 C23 double 1.490 0.020
IPK C25 C23 single 1.390 0.020
IPK C24 N4 double 1.337 0.020
IPK C26 C25 double 1.390 0.020
IPK N4 C26 single 1.337 0.020
IPK HAB CAB single 1.083 0.020
IPK HAC CAC single 1.083 0.020
IPK HAD CAD single 1.083 0.020
IPK HAF CAF single 1.083 0.020
IPK HAG CAG single 1.083 0.020
IPK HAH CAH single 1.083 0.020
IPK HAI CAI single 1.083 0.020
IPK HAJ CAJ single 1.083 0.020
IPK HAK CAK single 1.083 0.020
IPK HAN CAN single 1.092 0.020
IPK HANA CAN single 1.092 0.020
IPK HAO CAO single 1.092 0.020
IPK HAOA CAO single 1.092 0.020
IPK HAP CAP single 1.092 0.020
IPK HAPA CAP single 1.092 0.020
IPK HAQ CAQ single 1.092 0.020
IPK HAQA CAQ single 1.092 0.020
IPK HAR CAR single 1.092 0.020
IPK HARA CAR single 1.092 0.020
IPK HAS CAS single 1.092 0.020
IPK HASA CAS single 1.092 0.020
IPK HBE CBE single 1.099 0.020
IPK H23 N2 single 1.040 0.020
IPK H24 C24 single 1.083 0.020
IPK H25 C25 single 1.083 0.020
IPK H26 C26 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
IPK OAA CAX NBF 123.000 3.000
IPK OAA CAX CBA 120.500 3.000
IPK NBF CAX CBA 120.000 3.000
IPK CAX NBF CAP 127.000 3.000
IPK CAX NBF CAQ 127.000 3.000
IPK CAP NBF CAQ 120.000 3.000
IPK NBF CAP HAPA 109.470 3.000
IPK NBF CAP HAP 109.470 3.000
IPK NBF CAP CAN 105.000 3.000
IPK HAPA CAP HAP 107.900 3.000
IPK HAPA CAP CAN 109.470 3.000
IPK HAP CAP CAN 109.470 3.000
IPK NBF CAQ HAQ 109.470 3.000
IPK NBF CAQ HAQA 109.470 3.000
IPK NBF CAQ CAO 105.000 3.000
IPK HAQ CAQ HAQA 107.900 3.000
IPK HAQ CAQ CAO 109.470 3.000
IPK HAQA CAQ CAO 109.470 3.000
IPK CAQ CAO HAO 109.470 3.000
IPK CAQ CAO HAOA 109.470 3.000
IPK CAQ CAO CBE 111.000 3.000
IPK HAO CAO HAOA 107.900 3.000
IPK HAO CAO CBE 109.470 3.000
IPK HAOA CAO CBE 109.470 3.000
IPK CAO CBE HBE 108.340 3.000
IPK CAO CBE CAN 109.470 3.000
IPK CAO CBE CAS 109.470 3.000
IPK HBE CBE CAN 108.340 3.000
IPK HBE CBE CAS 108.340 3.000
IPK CAN CBE CAS 109.470 3.000
IPK CBE CAN HANA 109.470 3.000
IPK CBE CAN HAN 109.470 3.000
IPK CBE CAN CAP 111.000 3.000
IPK HANA CAN HAN 107.900 3.000
IPK HANA CAN CAP 109.470 3.000
IPK HAN CAN CAP 109.470 3.000
IPK CBE CAS HAS 109.470 3.000
IPK CBE CAS HASA 109.470 3.000
IPK CBE CAS CAZ 109.470 3.000
IPK HAS CAS HASA 107.900 3.000
IPK HAS CAS CAZ 109.470 3.000
IPK HASA CAS CAZ 109.470 3.000
IPK CAS CAZ CAF 120.000 3.000
IPK CAS CAZ CAG 120.000 3.000
IPK CAF CAZ CAG 120.000 3.000
IPK CAZ CAF HAF 120.000 3.000
IPK CAZ CAF CAC 120.000 3.000
IPK HAF CAF CAC 120.000 3.000
IPK CAF CAC HAC 120.000 3.000
IPK CAF CAC CAB 120.000 3.000
IPK HAC CAC CAB 120.000 3.000
IPK CAZ CAG HAG 120.000 3.000
IPK CAZ CAG CAD 120.000 3.000
IPK HAG CAG CAD 120.000 3.000
IPK CAG CAD HAD 120.000 3.000
IPK CAG CAD CAB 120.000 3.000
IPK HAD CAD CAB 120.000 3.000
IPK CAD CAB HAB 120.000 3.000
IPK CAD CAB CAC 120.000 3.000
IPK HAB CAB CAC 120.000 3.000
IPK CAX CBA CAJ 120.000 3.000
IPK CAX CBA CAK 120.000 3.000
IPK CAJ CBA CAK 120.000 3.000
IPK CBA CAJ HAJ 120.000 3.000
IPK CBA CAJ CAH 120.000 3.000
IPK HAJ CAJ CAH 120.000 3.000
IPK CBA CAK HAK 120.000 3.000
IPK CBA CAK CAI 120.000 3.000
IPK HAK CAK CAI 120.000 3.000
IPK CAK CAI HAI 120.000 3.000
IPK CAK CAI CAY 120.000 3.000
IPK HAI CAI CAY 120.000 3.000
IPK CAI CAY CAH 120.000 3.000
IPK CAI CAY CAR 120.000 3.000
IPK CAH CAY CAR 120.000 3.000
IPK CAY CAH HAH 120.000 3.000
IPK CAY CAH CAJ 120.000 3.000
IPK HAH CAH CAJ 120.000 3.000
IPK CAY CAR HAR 109.470 3.000
IPK CAY CAR HARA 109.470 3.000
IPK CAY CAR SAW 109.500 3.000
IPK HAR CAR HARA 107.900 3.000
IPK HAR CAR SAW 109.500 3.000
IPK HARA CAR SAW 109.500 3.000
IPK CAR SAW C21 100.010 3.000
IPK SAW C21 N3 108.000 3.000
IPK SAW C21 N2 108.000 3.000
IPK N3 C21 N2 108.000 3.000
IPK C21 N3 C23 108.000 3.000
IPK N3 C23 C25 132.000 3.000
IPK N3 C23 C22 108.000 3.000
IPK C25 C23 C22 120.000 3.000
IPK C23 C25 H25 120.000 3.000
IPK C23 C25 C26 120.000 3.000
IPK H25 C25 C26 120.000 3.000
IPK C25 C26 H26 120.000 3.000
IPK C25 C26 N4 120.000 3.000
IPK H26 C26 N4 120.000 3.000
IPK C26 N4 C24 120.000 3.000
IPK N4 C24 H24 120.000 3.000
IPK N4 C24 C22 120.000 3.000
IPK H24 C24 C22 120.000 3.000
IPK C24 C22 N2 132.000 3.000
IPK C24 C22 C23 120.000 3.000
IPK N2 C22 C23 108.000 3.000
IPK C22 N2 H23 126.000 3.000
IPK C22 N2 C21 108.000 3.000
IPK H23 N2 C21 126.000 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
IPK CONST_1 OAA CAX NBF CAQ 0.000 0.000 0
IPK var_1 CAX NBF CAP CAN 120.000 20.000 1
IPK var_2 CAX NBF CAQ CAO -120.000 20.000 1
IPK var_3 NBF CAQ CAO CBE -60.000 20.000 3
IPK var_4 CAQ CAO CBE CAS 180.000 20.000 3
IPK var_5 CAO CBE CAN CAP -60.000 20.000 3
IPK var_6 CBE CAN CAP NBF 60.000 20.000 3
IPK var_7 CAO CBE CAS CAZ 174.969 20.000 3
IPK var_8 CBE CAS CAZ CAG 90.021 20.000 2
IPK CONST_2 CAS CAZ CAF CAC 180.000 0.000 0
IPK CONST_3 CAZ CAF CAC CAB 0.000 0.000 0
IPK CONST_4 CAS CAZ CAG CAD 180.000 0.000 0
IPK CONST_5 CAZ CAG CAD CAB 0.000 0.000 0
IPK CONST_6 CAG CAD CAB CAC 0.000 0.000 0
IPK CONST_7 CAD CAB CAC CAF 0.000 0.000 0
IPK var_9 OAA CAX CBA CAK 41.151 20.000 1
IPK CONST_8 CAX CBA CAJ CAH 180.000 0.000 0
IPK CONST_9 CAX CBA CAK CAI 180.000 0.000 0
IPK CONST_10 CBA CAK CAI CAY 0.000 0.000 0
IPK CONST_11 CAK CAI CAY CAR 180.000 0.000 0
IPK CONST_12 CAI CAY CAH CAJ 0.000 0.000 0
IPK CONST_13 CAY CAH CAJ CBA 0.000 0.000 0
IPK var_10 CAI CAY CAR SAW 89.986 20.000 2
IPK var_11 CAY CAR SAW C21 -179.979 20.000 1
IPK var_12 CAR SAW C21 N3 -0.062 20.000 1
IPK CONST_14 SAW C21 N2 C22 180.000 0.000 0
IPK CONST_15 SAW C21 N3 C23 180.000 0.000 0
IPK CONST_16 C21 N3 C23 C25 180.000 0.000 0
IPK CONST_17 N3 C23 C25 C26 180.000 0.000 0
IPK CONST_18 C23 C25 C26 N4 0.000 0.000 0
IPK CONST_19 C25 C26 N4 C24 0.000 0.000 0
IPK CONST_20 C26 N4 C24 C22 0.000 0.000 0
IPK CONST_21 N4 C24 C22 N2 180.000 0.000 0
IPK CONST_22 C24 C22 C23 N3 180.000 0.000 0
IPK CONST_23 C24 C22 N2 C21 180.000 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
IPK chir_01 CBE CAN CAO CAS 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
IPK plan-1 CAB 0.020
IPK plan-1 CAC 0.020
IPK plan-1 CAD 0.020
IPK plan-1 HAB 0.020
IPK plan-1 CAF 0.020
IPK plan-1 CAG 0.020
IPK plan-1 CAZ 0.020
IPK plan-1 HAC 0.020
IPK plan-1 HAD 0.020
IPK plan-1 HAF 0.020
IPK plan-1 HAG 0.020
IPK plan-1 CAS 0.020
IPK plan-2 CAH 0.020
IPK plan-2 CAJ 0.020
IPK plan-2 CAY 0.020
IPK plan-2 HAH 0.020
IPK plan-2 CAI 0.020
IPK plan-2 CAK 0.020
IPK plan-2 CBA 0.020
IPK plan-2 HAI 0.020
IPK plan-2 HAJ 0.020
IPK plan-2 HAK 0.020
IPK plan-2 CAR 0.020
IPK plan-2 CAX 0.020
IPK plan-3 CAX 0.020
IPK plan-3 OAA 0.020
IPK plan-3 CBA 0.020
IPK plan-3 NBF 0.020
IPK plan-4 NBF 0.020
IPK plan-4 CAP 0.020
IPK plan-4 CAQ 0.020
IPK plan-4 CAX 0.020
IPK plan-5 C21 0.020
IPK plan-5 SAW 0.020
IPK plan-5 N2 0.020
IPK plan-5 N3 0.020
IPK plan-5 C22 0.020
IPK plan-5 H23 0.020
IPK plan-5 C23 0.020
IPK plan-5 C25 0.020
IPK plan-5 C26 0.020
IPK plan-5 H25 0.020
IPK plan-5 N4 0.020
IPK plan-5 H26 0.020
IPK plan-5 C24 0.020
IPK plan-5 H24 0.020
# ------------------------------------------------------
|
