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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
Z89 Z89 '"(2R)-2-[(5Z)-5-(5-bromo-2-oxo-1,2-d' non-polymer 33 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_Z89
#
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
Z89 OXT O OC -0.500 0.000 0.000 0.000
Z89 C C C 0.000 -0.420 1.012 -0.604
Z89 O O OC -0.500 0.358 1.960 -0.851
Z89 CA C CH1 0.000 -1.861 1.086 -1.038
Z89 HA H H 0.000 -2.343 1.951 -0.562
Z89 CB C CH2 0.000 -1.927 1.239 -2.559
Z89 HB H H 0.000 -1.528 0.339 -3.033
Z89 HBA H H 0.000 -1.333 2.103 -2.865
Z89 CG C C 0.000 -3.360 1.437 -2.982
Z89 OD2 O OC -0.500 -4.269 1.454 -2.122
Z89 OD1 O OC -0.500 -3.641 1.583 -4.192
Z89 N N NR5 0.000 -2.554 -0.141 -0.640
Z89 CAW C CR5 0.000 -2.146 -1.326 -1.104
Z89 SAX S S1 0.000 -0.829 -1.604 -2.163
Z89 SAY S S2 0.000 -3.221 -2.555 -0.416
Z89 CAL C CR5 0.000 -4.201 -1.391 0.498
Z89 CAM C CR5 0.000 -3.594 -0.081 0.177
Z89 OAZ O O 0.000 -4.015 0.966 0.629
Z89 CAH C CR5 0.000 -5.286 -1.649 1.314
Z89 CAB C CR56 0.000 -5.983 -0.702 2.209
Z89 CAI C CR5 0.000 -6.002 -2.931 1.480
Z89 OAK O O 0.000 -5.740 -3.976 0.914
Z89 NAJ N NR15 0.000 -6.989 -2.739 2.371
Z89 HNAJ H H 0.000 -7.650 -3.480 2.682
Z89 CAA C CR56 0.000 -7.015 -1.425 2.825
Z89 CAG C CR16 0.000 -7.846 -0.777 3.731
Z89 HAG H H 0.000 -8.648 -1.322 4.214
Z89 CAF C CR16 0.000 -7.653 0.561 4.016
Z89 HAF H H 0.000 -8.305 1.058 4.723
Z89 CAD C CR6 0.000 -6.631 1.272 3.407
Z89 BRAE BR BR 0.000 -6.383 3.103 3.811
Z89 CAC C CR16 0.000 -5.796 0.646 2.503
Z89 HAC H H 0.000 -4.998 1.201 2.025
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
Z89 OXT n/a C START
Z89 C OXT CA .
Z89 O C . .
Z89 CA C N .
Z89 HA CA . .
Z89 CB CA CG .
Z89 HB CB . .
Z89 HBA CB . .
Z89 CG CB OD1 .
Z89 OD2 CG . .
Z89 OD1 CG . .
Z89 N CA CAW .
Z89 CAW N SAY .
Z89 SAX CAW . .
Z89 SAY CAW CAL .
Z89 CAL SAY CAH .
Z89 CAM CAL OAZ .
Z89 OAZ CAM . .
Z89 CAH CAL CAI .
Z89 CAB CAH . .
Z89 CAI CAH NAJ .
Z89 OAK CAI . .
Z89 NAJ CAI CAA .
Z89 HNAJ NAJ . .
Z89 CAA NAJ CAG .
Z89 CAG CAA CAF .
Z89 HAG CAG . .
Z89 CAF CAG CAD .
Z89 HAF CAF . .
Z89 CAD CAF CAC .
Z89 BRAE CAD . .
Z89 CAC CAD HAC .
Z89 HAC CAC . END
Z89 N CAM . ADD
Z89 CAA CAB . ADD
Z89 CAB CAC . 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
Z89 CA C single 1.500 0.020
Z89 C OXT deloc 1.250 0.020
Z89 O C deloc 1.250 0.020
Z89 CAW N single 1.337 0.020
Z89 N CAM single 1.337 0.020
Z89 N CA single 1.485 0.020
Z89 CB CA single 1.524 0.020
Z89 HA CA single 1.099 0.020
Z89 CG CB single 1.510 0.020
Z89 HB CB single 1.092 0.020
Z89 HBA CB single 1.092 0.020
Z89 OD2 CG deloc 1.250 0.020
Z89 OD1 CG deloc 1.250 0.020
Z89 CAA NAJ single 1.340 0.020
Z89 CAA CAB double 1.490 0.020
Z89 CAG CAA single 1.390 0.020
Z89 CAB CAH single 1.490 0.020
Z89 CAB CAC single 1.390 0.020
Z89 CAC CAD double 1.390 0.020
Z89 HAC CAC single 1.083 0.020
Z89 CAD CAF single 1.390 0.020
Z89 BRAE CAD single 1.890 0.020
Z89 CAF CAG double 1.390 0.020
Z89 HAF CAF single 1.083 0.020
Z89 HAG CAG single 1.083 0.020
Z89 CAI CAH single 1.490 0.020
Z89 CAH CAL double 1.490 0.020
Z89 OAK CAI double 1.285 0.020
Z89 NAJ CAI single 1.340 0.020
Z89 HNAJ NAJ single 1.040 0.020
Z89 CAL SAY single 1.745 0.020
Z89 CAM CAL single 1.490 0.020
Z89 OAZ CAM double 1.285 0.020
Z89 SAY CAW single 1.745 0.020
Z89 SAX CAW double 1.645 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
Z89 OXT C O 123.000 3.000
Z89 OXT C CA 118.500 3.000
Z89 O C CA 118.500 3.000
Z89 C CA HA 108.810 3.000
Z89 C CA CB 109.470 3.000
Z89 C CA N 109.500 3.000
Z89 HA CA CB 108.340 3.000
Z89 HA CA N 109.470 3.000
Z89 CB CA N 109.470 3.000
Z89 CA CB HB 109.470 3.000
Z89 CA CB HBA 109.470 3.000
Z89 CA CB CG 109.470 3.000
Z89 HB CB HBA 107.900 3.000
Z89 HB CB CG 109.470 3.000
Z89 HBA CB CG 109.470 3.000
Z89 CB CG OD2 118.500 3.000
Z89 CB CG OD1 118.500 3.000
Z89 OD2 CG OD1 123.000 3.000
Z89 CA N CAW 126.000 3.000
Z89 CA N CAM 126.000 3.000
Z89 CAW N CAM 108.000 3.000
Z89 N CAW SAX 126.000 3.000
Z89 N CAW SAY 108.000 3.000
Z89 SAX CAW SAY 108.000 3.000
Z89 CAW SAY CAL 94.636 3.000
Z89 SAY CAL CAM 108.000 3.000
Z89 SAY CAL CAH 108.000 3.000
Z89 CAM CAL CAH 108.000 3.000
Z89 CAL CAM OAZ 108.000 3.000
Z89 CAL CAM N 108.000 3.000
Z89 OAZ CAM N 108.000 3.000
Z89 CAL CAH CAB 108.000 3.000
Z89 CAL CAH CAI 108.000 3.000
Z89 CAB CAH CAI 108.000 3.000
Z89 CAH CAB CAA 108.000 3.000
Z89 CAH CAB CAC 126.000 3.000
Z89 CAA CAB CAC 120.000 3.000
Z89 CAH CAI OAK 108.000 3.000
Z89 CAH CAI NAJ 108.000 3.000
Z89 OAK CAI NAJ 108.000 3.000
Z89 CAI NAJ HNAJ 126.000 3.000
Z89 CAI NAJ CAA 108.000 3.000
Z89 HNAJ NAJ CAA 126.000 3.000
Z89 NAJ CAA CAG 132.000 3.000
Z89 NAJ CAA CAB 108.000 3.000
Z89 CAG CAA CAB 120.000 3.000
Z89 CAA CAG HAG 120.000 3.000
Z89 CAA CAG CAF 120.000 3.000
Z89 HAG CAG CAF 120.000 3.000
Z89 CAG CAF HAF 120.000 3.000
Z89 CAG CAF CAD 120.000 3.000
Z89 HAF CAF CAD 120.000 3.000
Z89 CAF CAD BRAE 120.000 3.000
Z89 CAF CAD CAC 120.000 3.000
Z89 BRAE CAD CAC 120.000 3.000
Z89 CAD CAC HAC 120.000 3.000
Z89 CAD CAC CAB 120.000 3.000
Z89 HAC CAC CAB 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
Z89 var_1 OXT C CA N -0.046 20.000 3
Z89 var_2 C CA CB CG -174.977 20.000 3
Z89 var_3 CA CB CG OD1 179.983 20.000 3
Z89 var_4 C CA N CAW -60.295 20.000 1
Z89 CONST_1 CA N CAM CAL 180.000 0.000 0
Z89 CONST_2 CA N CAW SAY 180.000 0.000 0
Z89 CONST_3 N CAW SAY CAL 0.000 0.000 0
Z89 CONST_4 CAW SAY CAL CAH 180.000 0.000 0
Z89 CONST_5 SAY CAL CAM OAZ 180.000 0.000 0
Z89 CONST_6 SAY CAL CAH CAI 0.000 0.000 0
Z89 CONST_7 CAL CAH CAB CAA 180.000 0.000 0
Z89 CONST_8 CAH CAB CAC CAD 180.000 0.000 0
Z89 CONST_9 CAL CAH CAI NAJ 180.000 0.000 0
Z89 CONST_10 CAH CAI NAJ CAA 0.000 0.000 0
Z89 CONST_11 CAI NAJ CAA CAG 180.000 0.000 0
Z89 CONST_12 NAJ CAA CAB CAH 0.000 0.000 0
Z89 CONST_13 NAJ CAA CAG CAF 180.000 0.000 0
Z89 CONST_14 CAA CAG CAF CAD 0.000 0.000 0
Z89 CONST_15 CAG CAF CAD CAC 0.000 0.000 0
Z89 CONST_16 CAF CAD CAC CAB 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
Z89 chir_01 CA C N CB 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
Z89 plan-1 C 0.020
Z89 plan-1 O 0.020
Z89 plan-1 CA 0.020
Z89 plan-1 OXT 0.020
Z89 plan-2 N 0.020
Z89 plan-2 CA 0.020
Z89 plan-2 CAM 0.020
Z89 plan-2 CAW 0.020
Z89 plan-2 CAL 0.020
Z89 plan-2 SAY 0.020
Z89 plan-2 CAH 0.020
Z89 plan-2 OAZ 0.020
Z89 plan-2 SAX 0.020
Z89 plan-3 CG 0.020
Z89 plan-3 CB 0.020
Z89 plan-3 OD1 0.020
Z89 plan-3 OD2 0.020
Z89 plan-4 CAA 0.020
Z89 plan-4 CAB 0.020
Z89 plan-4 CAG 0.020
Z89 plan-4 NAJ 0.020
Z89 plan-4 CAH 0.020
Z89 plan-4 CAI 0.020
Z89 plan-4 CAC 0.020
Z89 plan-4 CAD 0.020
Z89 plan-4 HAC 0.020
Z89 plan-4 CAF 0.020
Z89 plan-4 BRAE 0.020
Z89 plan-4 HAF 0.020
Z89 plan-4 HAG 0.020
Z89 plan-4 CAL 0.020
Z89 plan-4 OAK 0.020
Z89 plan-4 HNAJ 0.020
# ------------------------------------------------------
|
