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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
AM8 AM8 'N-(3-chlorophenyl)-N-methyl-2-oxo-3-' non-polymer 53 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM8
#
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
AM8 CLBM CL CL 0.000 0.000 0.000 0.000
AM8 CBA C CR6 0.000 -1.000 1.397 0.248
AM8 CAZ C CR16 0.000 -2.140 1.302 1.023
AM8 HAZ H H 0.000 -2.410 0.355 1.476
AM8 CBB C CR16 0.000 -0.655 2.606 -0.332
AM8 HBB H H 0.000 0.238 2.679 -0.939
AM8 CBC C CR16 0.000 -1.450 3.721 -0.136
AM8 HBC H H 0.000 -1.175 4.667 -0.587
AM8 CBD C CR16 0.000 -2.593 3.630 0.634
AM8 HBD H H 0.000 -3.219 4.502 0.780
AM8 CAY C CR6 0.000 -2.939 2.421 1.222
AM8 NAX N N 0.000 -4.092 2.327 2.004
AM8 CBE C CH3 0.000 -4.615 3.516 2.682
AM8 HBE3 H H 0.000 -5.107 3.228 3.575
AM8 HBE2 H H 0.000 -3.816 4.172 2.917
AM8 HBE1 H H 0.000 -5.303 4.013 2.047
AM8 SAU S ST 0.000 -4.867 0.872 2.167
AM8 OAV O OS 0.000 -5.968 1.100 3.036
AM8 OAW O OS 0.000 -3.858 -0.093 2.429
AM8 CAT C CR6 0.000 -5.549 0.466 0.595
AM8 CAM C CR16 0.000 -4.969 -0.512 -0.152
AM8 HAM H H 0.000 -4.094 -1.036 0.212
AM8 CAS C CR16 0.000 -6.678 1.147 0.143
AM8 HAS H H 0.000 -7.111 1.914 0.773
AM8 CAR C CR16 0.000 -7.267 0.880 -1.078
AM8 HAR H H 0.000 -8.141 1.439 -1.388
AM8 CAQ C CR56 0.000 -6.742 -0.102 -1.912
AM8 CAL C CR56 0.000 -5.546 -0.844 -1.454
AM8 NAP N NRD5 0.000 -7.094 -0.566 -3.125
AM8 CAN C CR5 0.000 -6.267 -1.531 -3.521
AM8 OAO O O 0.000 -6.332 -2.137 -4.572
AM8 CAK C CR5 0.000 -5.237 -1.742 -2.446
AM8 CAJ C CH2 0.000 -4.101 -2.732 -2.457
AM8 HAJ1 H H 0.000 -3.299 -2.371 -1.810
AM8 HAJ2 H H 0.000 -3.724 -2.840 -3.477
AM8 CAI C CR5 0.000 -4.590 -4.066 -1.957
AM8 CAD C CR5 0.000 -5.194 -5.016 -2.700
AM8 CAE C CH3 0.000 -5.502 -4.935 -4.173
AM8 HAE3 H H 0.000 -4.779 -4.327 -4.652
AM8 HAE2 H H 0.000 -5.479 -5.907 -4.592
AM8 HAE1 H H 0.000 -6.464 -4.513 -4.310
AM8 NAH N NR15 0.000 -4.500 -4.521 -0.674
AM8 HNAH H H 0.000 -4.081 -4.003 0.124
AM8 CAF C CR5 0.000 -5.052 -5.766 -0.612
AM8 CAG C CH3 0.000 -5.158 -6.625 0.622
AM8 HAG3 H H 0.000 -5.241 -6.006 1.477
AM8 HAG2 H H 0.000 -6.014 -7.244 0.550
AM8 HAG1 H H 0.000 -4.292 -7.229 0.707
AM8 CAC C CR5 0.000 -5.484 -6.098 -1.845
AM8 CAA C CH3 0.000 -6.160 -7.387 -2.237
AM8 HAA3 H H 0.000 -6.699 -7.769 -1.409
AM8 HAA2 H H 0.000 -6.826 -7.206 -3.040
AM8 HAA1 H H 0.000 -5.428 -8.092 -2.537
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
AM8 CLBM n/a CBA START
AM8 CBA CLBM CBB .
AM8 CAZ CBA HAZ .
AM8 HAZ CAZ . .
AM8 CBB CBA CBC .
AM8 HBB CBB . .
AM8 CBC CBB CBD .
AM8 HBC CBC . .
AM8 CBD CBC CAY .
AM8 HBD CBD . .
AM8 CAY CBD NAX .
AM8 NAX CAY SAU .
AM8 CBE NAX HBE1 .
AM8 HBE3 CBE . .
AM8 HBE2 CBE . .
AM8 HBE1 CBE . .
AM8 SAU NAX CAT .
AM8 OAV SAU . .
AM8 OAW SAU . .
AM8 CAT SAU CAS .
AM8 CAM CAT HAM .
AM8 HAM CAM . .
AM8 CAS CAT CAR .
AM8 HAS CAS . .
AM8 CAR CAS CAQ .
AM8 HAR CAR . .
AM8 CAQ CAR NAP .
AM8 CAL CAQ . .
AM8 NAP CAQ CAN .
AM8 CAN NAP CAK .
AM8 OAO CAN . .
AM8 CAK CAN CAJ .
AM8 CAJ CAK CAI .
AM8 HAJ1 CAJ . .
AM8 HAJ2 CAJ . .
AM8 CAI CAJ NAH .
AM8 CAD CAI CAE .
AM8 CAE CAD HAE1 .
AM8 HAE3 CAE . .
AM8 HAE2 CAE . .
AM8 HAE1 CAE . .
AM8 NAH CAI CAF .
AM8 HNAH NAH . .
AM8 CAF NAH CAC .
AM8 CAG CAF HAG1 .
AM8 HAG3 CAG . .
AM8 HAG2 CAG . .
AM8 HAG1 CAG . .
AM8 CAC CAF CAA .
AM8 CAA CAC HAA1 .
AM8 HAA3 CAA . .
AM8 HAA2 CAA . .
AM8 HAA1 CAA . END
AM8 CAC CAD . ADD
AM8 CAK CAL . ADD
AM8 CAL CAM . ADD
AM8 CAY CAZ . 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
AM8 CBE NAX single 1.455 0.020
AM8 NAX CAY single 1.400 0.020
AM8 SAU NAX single 1.520 0.020
AM8 OAW SAU double 1.436 0.020
AM8 CAY CAZ double 1.390 0.020
AM8 CAZ CBA single 1.390 0.020
AM8 CBA CLBM single 1.795 0.020
AM8 CAY CBD single 1.390 0.020
AM8 CAR CAS double 1.390 0.020
AM8 CAS CAT single 1.390 0.020
AM8 CBB CBA double 1.390 0.020
AM8 CAT SAU single 1.595 0.020
AM8 OAV SAU double 1.436 0.020
AM8 CAQ CAR single 1.390 0.020
AM8 CAM CAT double 1.390 0.020
AM8 CBD CBC double 1.390 0.020
AM8 CBC CBB single 1.390 0.020
AM8 NAP CAQ double 1.350 0.020
AM8 CAL CAQ single 1.490 0.020
AM8 CAL CAM single 1.390 0.020
AM8 CAN NAP single 1.350 0.020
AM8 CAK CAL double 1.490 0.020
AM8 CAK CAN single 1.490 0.020
AM8 OAO CAN double 1.285 0.020
AM8 CAJ CAK single 1.510 0.020
AM8 CAI CAJ single 1.510 0.020
AM8 NAH CAI single 1.340 0.020
AM8 CAD CAI double 1.490 0.020
AM8 CAE CAD single 1.506 0.020
AM8 CAF NAH single 1.340 0.020
AM8 CAC CAD single 1.490 0.020
AM8 CAC CAF double 1.490 0.020
AM8 CAG CAF single 1.506 0.020
AM8 CAA CAC single 1.506 0.020
AM8 HAA1 CAA single 1.059 0.020
AM8 HAA2 CAA single 1.059 0.020
AM8 HAA3 CAA single 1.059 0.020
AM8 HAE1 CAE single 1.059 0.020
AM8 HAE2 CAE single 1.059 0.020
AM8 HAE3 CAE single 1.059 0.020
AM8 HAG1 CAG single 1.059 0.020
AM8 HAG2 CAG single 1.059 0.020
AM8 HAG3 CAG single 1.059 0.020
AM8 HNAH NAH single 1.040 0.020
AM8 HAJ1 CAJ single 1.092 0.020
AM8 HAJ2 CAJ single 1.092 0.020
AM8 HAM CAM single 1.083 0.020
AM8 HAR CAR single 1.083 0.020
AM8 HAS CAS single 1.083 0.020
AM8 HBE1 CBE single 1.059 0.020
AM8 HBE2 CBE single 1.059 0.020
AM8 HBE3 CBE single 1.059 0.020
AM8 HAZ CAZ single 1.083 0.020
AM8 HBB CBB single 1.083 0.020
AM8 HBC CBC single 1.083 0.020
AM8 HBD CBD 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
AM8 CLBM CBA CAZ 120.000 3.000
AM8 CLBM CBA CBB 120.000 3.000
AM8 CAZ CBA CBB 120.000 3.000
AM8 CBA CAZ HAZ 120.000 3.000
AM8 CBA CAZ CAY 120.000 3.000
AM8 HAZ CAZ CAY 120.000 3.000
AM8 CBA CBB HBB 120.000 3.000
AM8 CBA CBB CBC 120.000 3.000
AM8 HBB CBB CBC 120.000 3.000
AM8 CBB CBC HBC 120.000 3.000
AM8 CBB CBC CBD 120.000 3.000
AM8 HBC CBC CBD 120.000 3.000
AM8 CBC CBD HBD 120.000 3.000
AM8 CBC CBD CAY 120.000 3.000
AM8 HBD CBD CAY 120.000 3.000
AM8 CBD CAY NAX 120.000 3.000
AM8 CBD CAY CAZ 120.000 3.000
AM8 NAX CAY CAZ 120.000 3.000
AM8 CAY NAX CBE 120.000 3.000
AM8 CAY NAX SAU 120.000 3.000
AM8 CBE NAX SAU 120.000 3.000
AM8 NAX CBE HBE3 109.470 3.000
AM8 NAX CBE HBE2 109.470 3.000
AM8 NAX CBE HBE1 109.470 3.000
AM8 HBE3 CBE HBE2 109.470 3.000
AM8 HBE3 CBE HBE1 109.470 3.000
AM8 HBE2 CBE HBE1 109.470 3.000
AM8 NAX SAU OAV 109.500 3.000
AM8 NAX SAU OAW 109.500 3.000
AM8 NAX SAU CAT 109.500 3.000
AM8 OAV SAU OAW 109.500 3.000
AM8 OAV SAU CAT 109.500 3.000
AM8 OAW SAU CAT 109.500 3.000
AM8 SAU CAT CAM 120.000 3.000
AM8 SAU CAT CAS 120.000 3.000
AM8 CAM CAT CAS 120.000 3.000
AM8 CAT CAM HAM 120.000 3.000
AM8 CAT CAM CAL 120.000 3.000
AM8 HAM CAM CAL 120.000 3.000
AM8 CAT CAS HAS 120.000 3.000
AM8 CAT CAS CAR 120.000 3.000
AM8 HAS CAS CAR 120.000 3.000
AM8 CAS CAR HAR 120.000 3.000
AM8 CAS CAR CAQ 120.000 3.000
AM8 HAR CAR CAQ 120.000 3.000
AM8 CAR CAQ CAL 120.000 3.000
AM8 CAR CAQ NAP 132.000 3.000
AM8 CAL CAQ NAP 108.000 3.000
AM8 CAQ CAL CAK 108.000 3.000
AM8 CAQ CAL CAM 120.000 3.000
AM8 CAK CAL CAM 126.000 3.000
AM8 CAQ NAP CAN 108.000 3.000
AM8 NAP CAN OAO 108.000 3.000
AM8 NAP CAN CAK 108.000 3.000
AM8 OAO CAN CAK 108.000 3.000
AM8 CAN CAK CAJ 126.000 3.000
AM8 CAN CAK CAL 108.000 3.000
AM8 CAJ CAK CAL 126.000 3.000
AM8 CAK CAJ HAJ1 109.470 3.000
AM8 CAK CAJ HAJ2 109.470 3.000
AM8 CAK CAJ CAI 109.500 3.000
AM8 HAJ1 CAJ HAJ2 107.900 3.000
AM8 HAJ1 CAJ CAI 109.470 3.000
AM8 HAJ2 CAJ CAI 109.470 3.000
AM8 CAJ CAI CAD 126.000 3.000
AM8 CAJ CAI NAH 126.000 3.000
AM8 CAD CAI NAH 108.000 3.000
AM8 CAI CAD CAE 126.000 3.000
AM8 CAI CAD CAC 108.000 3.000
AM8 CAE CAD CAC 126.000 3.000
AM8 CAD CAE HAE3 109.470 3.000
AM8 CAD CAE HAE2 109.470 3.000
AM8 CAD CAE HAE1 109.470 3.000
AM8 HAE3 CAE HAE2 109.470 3.000
AM8 HAE3 CAE HAE1 109.470 3.000
AM8 HAE2 CAE HAE1 109.470 3.000
AM8 CAI NAH HNAH 126.000 3.000
AM8 CAI NAH CAF 108.000 3.000
AM8 HNAH NAH CAF 126.000 3.000
AM8 NAH CAF CAG 126.000 3.000
AM8 NAH CAF CAC 108.000 3.000
AM8 CAG CAF CAC 126.000 3.000
AM8 CAF CAG HAG3 109.470 3.000
AM8 CAF CAG HAG2 109.470 3.000
AM8 CAF CAG HAG1 109.470 3.000
AM8 HAG3 CAG HAG2 109.470 3.000
AM8 HAG3 CAG HAG1 109.470 3.000
AM8 HAG2 CAG HAG1 109.470 3.000
AM8 CAF CAC CAA 126.000 3.000
AM8 CAF CAC CAD 108.000 3.000
AM8 CAA CAC CAD 126.000 3.000
AM8 CAC CAA HAA3 109.470 3.000
AM8 CAC CAA HAA2 109.470 3.000
AM8 CAC CAA HAA1 109.470 3.000
AM8 HAA3 CAA HAA2 109.470 3.000
AM8 HAA3 CAA HAA1 109.470 3.000
AM8 HAA2 CAA HAA1 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
AM8 CONST_1 CLBM CBA CAZ CAY 180.000 0.000 0
AM8 CONST_2 CLBM CBA CBB CBC 180.000 0.000 0
AM8 CONST_3 CBA CBB CBC CBD 0.000 0.000 0
AM8 CONST_4 CBB CBC CBD CAY 0.000 0.000 0
AM8 CONST_5 CBC CBD CAY NAX 180.000 0.000 0
AM8 CONST_6 CBD CAY CAZ CBA 0.000 0.000 0
AM8 var_1 CBD CAY NAX SAU 153.873 20.000 1
AM8 var_2 CAY NAX CBE HBE1 90.050 20.000 1
AM8 var_3 CAY NAX SAU CAT -67.752 20.000 1
AM8 var_4 NAX SAU CAT CAS -74.176 20.000 1
AM8 CONST_7 SAU CAT CAM CAL 180.000 0.000 0
AM8 CONST_8 SAU CAT CAS CAR 180.000 0.000 0
AM8 CONST_9 CAT CAS CAR CAQ 0.000 0.000 0
AM8 CONST_10 CAS CAR CAQ NAP 180.000 0.000 0
AM8 CONST_11 CAR CAQ CAL CAK 180.000 0.000 0
AM8 CONST_12 CAQ CAL CAM CAT 0.000 0.000 0
AM8 CONST_13 CAR CAQ NAP CAN 180.000 0.000 0
AM8 CONST_14 CAQ NAP CAN CAK 0.000 0.000 0
AM8 CONST_15 NAP CAN CAK CAJ 180.000 0.000 0
AM8 CONST_16 CAN CAK CAL CAQ 0.000 0.000 0
AM8 var_5 CAN CAK CAJ CAI -85.287 20.000 2
AM8 var_6 CAK CAJ CAI NAH -94.958 20.000 2
AM8 CONST_17 CAJ CAI CAD CAE 0.000 0.000 0
AM8 var_7 CAI CAD CAE HAE1 -90.020 20.000 1
AM8 CONST_18 CAJ CAI NAH CAF 180.000 0.000 0
AM8 CONST_19 CAI NAH CAF CAC 0.000 0.000 0
AM8 var_8 NAH CAF CAG HAG1 -89.921 20.000 1
AM8 CONST_20 NAH CAF CAC CAA 180.000 0.000 0
AM8 CONST_21 CAF CAC CAD CAI 0.000 0.000 0
AM8 var_9 CAF CAC CAA HAA1 -90.326 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
AM8 chir_01 SAU CAT OAV OAW 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
AM8 plan-1 CAC 0.020
AM8 plan-1 CAA 0.020
AM8 plan-1 CAD 0.020
AM8 plan-1 CAF 0.020
AM8 plan-1 NAH 0.020
AM8 plan-1 CAI 0.020
AM8 plan-1 CAE 0.020
AM8 plan-1 CAG 0.020
AM8 plan-1 HNAH 0.020
AM8 plan-1 CAJ 0.020
AM8 plan-2 CAK 0.020
AM8 plan-2 CAJ 0.020
AM8 plan-2 CAL 0.020
AM8 plan-2 CAN 0.020
AM8 plan-2 NAP 0.020
AM8 plan-2 CAM 0.020
AM8 plan-2 CAQ 0.020
AM8 plan-2 CAR 0.020
AM8 plan-2 CAS 0.020
AM8 plan-2 CAT 0.020
AM8 plan-2 HAM 0.020
AM8 plan-2 OAO 0.020
AM8 plan-2 HAR 0.020
AM8 plan-2 HAS 0.020
AM8 plan-2 SAU 0.020
AM8 plan-3 NAX 0.020
AM8 plan-3 SAU 0.020
AM8 plan-3 CBE 0.020
AM8 plan-3 CAY 0.020
AM8 plan-4 CAY 0.020
AM8 plan-4 NAX 0.020
AM8 plan-4 CAZ 0.020
AM8 plan-4 CBD 0.020
AM8 plan-4 CBA 0.020
AM8 plan-4 CBB 0.020
AM8 plan-4 CBC 0.020
AM8 plan-4 HAZ 0.020
AM8 plan-4 CLBM 0.020
AM8 plan-4 HBB 0.020
AM8 plan-4 HBC 0.020
AM8 plan-4 HBD 0.020
# ------------------------------------------------------
|
