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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
IRE IRE '3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-' non-polymer 55 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IRE
#
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
IRE FAB F F 0.000 0.000 0.000 0.000
IRE CAW C CR6 0.000 -1.348 0.063 0.057
IRE CAX C CR6 0.000 -2.043 0.823 -0.872
IRE CL CL CL 0.000 -1.179 1.693 -2.101
IRE CAG C CR16 0.000 -3.421 0.886 -0.823
IRE HAG H H 0.000 -3.964 1.475 -1.553
IRE CAD C CR16 0.000 -2.030 -0.634 1.040
IRE HAD H H 0.000 -1.482 -1.227 1.762
IRE CAE C CR16 0.000 -3.407 -0.575 1.103
IRE HAE H H 0.000 -3.939 -1.120 1.873
IRE CAY C CR6 0.000 -4.114 0.190 0.170
IRE NAS N N 0.000 -5.478 0.252 0.227
IRE C6 C CR6 0.000 -6.093 1.416 0.100
IRE N1 N NRD6 0.000 -5.389 2.556 -0.086
IRE C2 C CR16 0.000 -5.977 3.710 -0.212
IRE H2 H H 0.000 -5.359 4.588 -0.358
IRE N3 N NR16 0.000 -7.321 3.870 -0.168
IRE H3 H H 0.000 -7.732 4.819 -0.274
IRE C4 C CR66 0.000 -8.152 2.776 0.016
IRE CAH C CR16 0.000 -9.531 2.905 0.065
IRE HAH H H 0.000 -9.989 3.880 -0.043
IRE CAZ C CR6 0.000 -10.319 1.783 0.252
IRE OAT O O2 0.000 -11.672 1.909 0.299
IRE CAA C CH3 0.000 -11.963 3.297 0.128
IRE HAA3 H H 0.000 -11.505 3.853 0.905
IRE HAA2 H H 0.000 -11.587 3.624 -0.807
IRE HAA1 H H 0.000 -13.011 3.445 0.158
IRE C5 C CR66 0.000 -7.564 1.505 0.158
IRE CAI C CR16 0.000 -8.363 0.381 0.347
IRE HAI H H 0.000 -7.912 -0.598 0.454
IRE CBA C CR6 0.000 -9.736 0.523 0.397
IRE OAV O O2 0.000 -10.524 -0.571 0.582
IRE CAK C CH2 0.000 -9.650 -1.697 0.686
IRE HAK1 H H 0.000 -8.975 -1.556 1.533
IRE HAK2 H H 0.000 -9.065 -1.789 -0.232
IRE CAJ C CH2 0.000 -10.477 -2.967 0.896
IRE HAJ1 H H 0.000 -11.151 -3.106 0.048
IRE HAJ2 H H 0.000 -11.062 -2.873 1.813
IRE CAN C CH2 0.000 -9.540 -4.172 1.007
IRE HAN1 H H 0.000 -8.866 -4.031 1.855
IRE HAN2 H H 0.000 -8.955 -4.264 0.090
IRE NBE N NT 0.000 -10.333 -5.392 1.209
IRE CAO C CH2 0.000 -11.277 -5.472 0.084
IRE HAO2 H H 0.000 -10.727 -5.395 -0.856
IRE HAO1 H H 0.000 -11.994 -4.652 0.154
IRE CAP C CH2 0.000 -9.410 -6.525 1.065
IRE HAP1 H H 0.000 -8.693 -6.515 1.888
IRE HAP2 H H 0.000 -8.875 -6.439 0.117
IRE CAM C CH2 0.000 -10.200 -7.835 1.090
IRE HAM1 H H 0.000 -10.771 -7.894 2.019
IRE HAM2 H H 0.000 -9.506 -8.676 1.037
IRE OAU O O2 0.000 -11.092 -7.881 -0.023
IRE CAL C CH2 0.000 -12.019 -6.807 0.135
IRE HAL2 H H 0.000 -12.526 -6.907 1.097
IRE HAL1 H H 0.000 -12.757 -6.846 -0.669
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
IRE FAB n/a CAW START
IRE CAW FAB CAD .
IRE CAX CAW CAG .
IRE CL CAX . .
IRE CAG CAX HAG .
IRE HAG CAG . .
IRE CAD CAW CAE .
IRE HAD CAD . .
IRE CAE CAD CAY .
IRE HAE CAE . .
IRE CAY CAE NAS .
IRE NAS CAY C6 .
IRE C6 NAS C5 .
IRE N1 C6 C2 .
IRE C2 N1 N3 .
IRE H2 C2 . .
IRE N3 C2 C4 .
IRE H3 N3 . .
IRE C4 N3 CAH .
IRE CAH C4 CAZ .
IRE HAH CAH . .
IRE CAZ CAH OAT .
IRE OAT CAZ CAA .
IRE CAA OAT HAA1 .
IRE HAA3 CAA . .
IRE HAA2 CAA . .
IRE HAA1 CAA . .
IRE C5 C6 CAI .
IRE CAI C5 CBA .
IRE HAI CAI . .
IRE CBA CAI OAV .
IRE OAV CBA CAK .
IRE CAK OAV CAJ .
IRE HAK1 CAK . .
IRE HAK2 CAK . .
IRE CAJ CAK CAN .
IRE HAJ1 CAJ . .
IRE HAJ2 CAJ . .
IRE CAN CAJ NBE .
IRE HAN1 CAN . .
IRE HAN2 CAN . .
IRE NBE CAN CAP .
IRE CAO NBE HAO1 .
IRE HAO2 CAO . .
IRE HAO1 CAO . .
IRE CAP NBE CAM .
IRE HAP1 CAP . .
IRE HAP2 CAP . .
IRE CAM CAP OAU .
IRE HAM1 CAM . .
IRE HAM2 CAM . .
IRE OAU CAM CAL .
IRE CAL OAU HAL1 .
IRE HAL2 CAL . .
IRE HAL1 CAL . END
IRE CAO CAL . ADD
IRE CBA CAZ . ADD
IRE C5 C4 . ADD
IRE CAY CAG . 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
IRE CAO CAL single 1.524 0.020
IRE CAO NBE single 1.469 0.020
IRE HAO1 CAO single 1.092 0.020
IRE HAO2 CAO single 1.092 0.020
IRE CAL OAU single 1.426 0.020
IRE HAL1 CAL single 1.092 0.020
IRE HAL2 CAL single 1.092 0.020
IRE OAU CAM single 1.426 0.020
IRE CAM CAP single 1.524 0.020
IRE HAM1 CAM single 1.092 0.020
IRE HAM2 CAM single 1.092 0.020
IRE CAP NBE single 1.469 0.020
IRE HAP1 CAP single 1.092 0.020
IRE HAP2 CAP single 1.092 0.020
IRE NBE CAN single 1.469 0.020
IRE CAN CAJ single 1.524 0.020
IRE HAN1 CAN single 1.092 0.020
IRE HAN2 CAN single 1.092 0.020
IRE CAJ CAK single 1.524 0.020
IRE HAJ1 CAJ single 1.092 0.020
IRE HAJ2 CAJ single 1.092 0.020
IRE CAK OAV single 1.426 0.020
IRE HAK1 CAK single 1.092 0.020
IRE HAK2 CAK single 1.092 0.020
IRE OAV CBA single 1.370 0.020
IRE CBA CAZ double 1.487 0.020
IRE CBA CAI single 1.390 0.020
IRE CAZ CAH single 1.390 0.020
IRE OAT CAZ single 1.370 0.020
IRE CAH C4 double 1.390 0.020
IRE HAH CAH single 1.083 0.020
IRE CAA OAT single 1.426 0.020
IRE HAA1 CAA single 1.059 0.020
IRE HAA2 CAA single 1.059 0.020
IRE HAA3 CAA single 1.059 0.020
IRE CAI C5 double 1.390 0.020
IRE HAI CAI single 1.083 0.020
IRE C5 C4 single 1.490 0.020
IRE C5 C6 single 1.490 0.020
IRE C4 N3 single 1.337 0.020
IRE N3 C2 single 1.337 0.020
IRE H3 N3 single 1.040 0.020
IRE C2 N1 double 1.337 0.020
IRE H2 C2 single 1.083 0.020
IRE N1 C6 single 1.350 0.020
IRE C6 NAS double 1.355 0.020
IRE NAS CAY single 1.400 0.020
IRE CAY CAG double 1.390 0.020
IRE CAY CAE single 1.390 0.020
IRE CAG CAX single 1.390 0.020
IRE HAG CAG single 1.083 0.020
IRE CL CAX single 1.795 0.020
IRE CAX CAW double 1.487 0.020
IRE CAW FAB single 1.345 0.020
IRE CAD CAW single 1.390 0.020
IRE CAE CAD double 1.390 0.020
IRE HAD CAD single 1.083 0.020
IRE HAE CAE 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
IRE FAB CAW CAX 120.000 3.000
IRE FAB CAW CAD 120.000 3.000
IRE CAX CAW CAD 120.000 3.000
IRE CAW CAX CL 120.000 3.000
IRE CAW CAX CAG 120.000 3.000
IRE CL CAX CAG 120.000 3.000
IRE CAX CAG HAG 120.000 3.000
IRE CAX CAG CAY 120.000 3.000
IRE HAG CAG CAY 120.000 3.000
IRE CAW CAD HAD 120.000 3.000
IRE CAW CAD CAE 120.000 3.000
IRE HAD CAD CAE 120.000 3.000
IRE CAD CAE HAE 120.000 3.000
IRE CAD CAE CAY 120.000 3.000
IRE HAE CAE CAY 120.000 3.000
IRE CAE CAY NAS 120.000 3.000
IRE CAE CAY CAG 120.000 3.000
IRE NAS CAY CAG 120.000 3.000
IRE CAY NAS C6 120.000 3.000
IRE NAS C6 N1 120.000 3.000
IRE NAS C6 C5 120.000 3.000
IRE N1 C6 C5 120.000 3.000
IRE C6 N1 C2 120.000 3.000
IRE N1 C2 H2 120.000 3.000
IRE N1 C2 N3 120.000 3.000
IRE H2 C2 N3 120.000 3.000
IRE C2 N3 H3 120.000 3.000
IRE C2 N3 C4 120.000 3.000
IRE H3 N3 C4 120.000 3.000
IRE N3 C4 CAH 120.000 3.000
IRE N3 C4 C5 120.000 3.000
IRE CAH C4 C5 120.000 3.000
IRE C4 CAH HAH 120.000 3.000
IRE C4 CAH CAZ 120.000 3.000
IRE HAH CAH CAZ 120.000 3.000
IRE CAH CAZ OAT 120.000 3.000
IRE CAH CAZ CBA 120.000 3.000
IRE OAT CAZ CBA 120.000 3.000
IRE CAZ OAT CAA 120.000 3.000
IRE OAT CAA HAA3 109.470 3.000
IRE OAT CAA HAA2 109.470 3.000
IRE OAT CAA HAA1 109.470 3.000
IRE HAA3 CAA HAA2 109.470 3.000
IRE HAA3 CAA HAA1 109.470 3.000
IRE HAA2 CAA HAA1 109.470 3.000
IRE C6 C5 CAI 120.000 3.000
IRE C6 C5 C4 120.000 3.000
IRE CAI C5 C4 120.000 3.000
IRE C5 CAI HAI 120.000 3.000
IRE C5 CAI CBA 120.000 3.000
IRE HAI CAI CBA 120.000 3.000
IRE CAI CBA OAV 120.000 3.000
IRE CAI CBA CAZ 120.000 3.000
IRE OAV CBA CAZ 120.000 3.000
IRE CBA OAV CAK 120.000 3.000
IRE OAV CAK HAK1 109.470 3.000
IRE OAV CAK HAK2 109.470 3.000
IRE OAV CAK CAJ 109.470 3.000
IRE HAK1 CAK HAK2 107.900 3.000
IRE HAK1 CAK CAJ 109.470 3.000
IRE HAK2 CAK CAJ 109.470 3.000
IRE CAK CAJ HAJ1 109.470 3.000
IRE CAK CAJ HAJ2 109.470 3.000
IRE CAK CAJ CAN 111.000 3.000
IRE HAJ1 CAJ HAJ2 107.900 3.000
IRE HAJ1 CAJ CAN 109.470 3.000
IRE HAJ2 CAJ CAN 109.470 3.000
IRE CAJ CAN HAN1 109.470 3.000
IRE CAJ CAN HAN2 109.470 3.000
IRE CAJ CAN NBE 109.470 3.000
IRE HAN1 CAN HAN2 107.900 3.000
IRE HAN1 CAN NBE 109.470 3.000
IRE HAN2 CAN NBE 109.470 3.000
IRE CAN NBE CAO 109.470 3.000
IRE CAN NBE CAP 109.470 3.000
IRE CAO NBE CAP 109.470 3.000
IRE NBE CAO HAO2 109.470 3.000
IRE NBE CAO HAO1 109.470 3.000
IRE NBE CAO CAL 109.470 3.000
IRE HAO2 CAO HAO1 107.900 3.000
IRE HAO2 CAO CAL 109.470 3.000
IRE HAO1 CAO CAL 109.470 3.000
IRE NBE CAP HAP1 109.470 3.000
IRE NBE CAP HAP2 109.470 3.000
IRE NBE CAP CAM 109.470 3.000
IRE HAP1 CAP HAP2 107.900 3.000
IRE HAP1 CAP CAM 109.470 3.000
IRE HAP2 CAP CAM 109.470 3.000
IRE CAP CAM HAM1 109.470 3.000
IRE CAP CAM HAM2 109.470 3.000
IRE CAP CAM OAU 109.470 3.000
IRE HAM1 CAM HAM2 107.900 3.000
IRE HAM1 CAM OAU 109.470 3.000
IRE HAM2 CAM OAU 109.470 3.000
IRE CAM OAU CAL 111.800 3.000
IRE OAU CAL HAL2 109.470 3.000
IRE OAU CAL HAL1 109.470 3.000
IRE OAU CAL CAO 109.470 3.000
IRE HAL2 CAL HAL1 107.900 3.000
IRE HAL2 CAL CAO 109.470 3.000
IRE HAL1 CAL CAO 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
IRE CONST_1 FAB CAW CAX CAG 180.000 0.000 0
IRE CONST_2 CAW CAX CAG CAY 0.000 0.000 0
IRE CONST_3 FAB CAW CAD CAE 180.000 0.000 0
IRE CONST_4 CAW CAD CAE CAY 0.000 0.000 0
IRE CONST_5 CAD CAE CAY NAS 180.000 0.000 0
IRE CONST_6 CAE CAY CAG CAX 0.000 0.000 0
IRE var_1 CAE CAY NAS C6 135.001 20.000 1
IRE CONST_7 CAY NAS C6 C5 179.967 0.000 0
IRE CONST_8 NAS C6 N1 C2 180.000 0.000 0
IRE CONST_9 C6 N1 C2 N3 0.000 0.000 0
IRE CONST_10 N1 C2 N3 C4 0.000 0.000 0
IRE CONST_11 C2 N3 C4 CAH 180.000 0.000 0
IRE CONST_12 N3 C4 CAH CAZ 180.000 0.000 0
IRE CONST_13 C4 CAH CAZ OAT 180.000 0.000 0
IRE var_2 CAH CAZ OAT CAA 0.031 20.000 1
IRE var_3 CAZ OAT CAA HAA1 -179.996 20.000 1
IRE CONST_14 NAS C6 C5 CAI 0.000 0.000 0
IRE CONST_15 C6 C5 C4 N3 0.000 0.000 0
IRE CONST_16 C6 C5 CAI CBA 180.000 0.000 0
IRE CONST_17 C5 CAI CBA OAV 180.000 0.000 0
IRE CONST_18 CAI CBA CAZ CAH 0.000 0.000 0
IRE var_4 CAI CBA OAV CAK -0.063 20.000 1
IRE var_5 CBA OAV CAK CAJ -179.987 20.000 1
IRE var_6 OAV CAK CAJ CAN -179.972 20.000 3
IRE var_7 CAK CAJ CAN NBE -179.991 20.000 3
IRE var_8 CAJ CAN NBE CAP 169.999 20.000 1
IRE var_9 CAN NBE CAO CAL 180.000 20.000 1
IRE var_10 NBE CAO CAL OAU -60.000 20.000 3
IRE var_11 CAN NBE CAP CAM 180.000 20.000 1
IRE var_12 NBE CAP CAM OAU 60.000 20.000 3
IRE var_13 CAP CAM OAU CAL -60.000 20.000 1
IRE var_14 CAM OAU CAL CAO 60.000 20.000 1
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
IRE chir_01 NBE CAO CAP CAN 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
IRE plan-1 CBA 0.020
IRE plan-1 OAV 0.020
IRE plan-1 CAZ 0.020
IRE plan-1 CAI 0.020
IRE plan-1 CAH 0.020
IRE plan-1 OAT 0.020
IRE plan-1 C4 0.020
IRE plan-1 HAH 0.020
IRE plan-1 C5 0.020
IRE plan-1 HAI 0.020
IRE plan-1 C6 0.020
IRE plan-1 N3 0.020
IRE plan-1 C2 0.020
IRE plan-1 N1 0.020
IRE plan-1 H3 0.020
IRE plan-1 H2 0.020
IRE plan-1 NAS 0.020
IRE plan-1 CAY 0.020
IRE plan-2 CAY 0.020
IRE plan-2 NAS 0.020
IRE plan-2 CAG 0.020
IRE plan-2 CAE 0.020
IRE plan-2 CAX 0.020
IRE plan-2 CAW 0.020
IRE plan-2 CAD 0.020
IRE plan-2 HAG 0.020
IRE plan-2 CL 0.020
IRE plan-2 FAB 0.020
IRE plan-2 HAD 0.020
IRE plan-2 HAE 0.020
# ------------------------------------------------------
|
