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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
W43 W43 '"5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-' non-polymer 54 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_W43
#
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
W43 CL1 CL CL 0.000 0.000 0.000 0.000
W43 C6B C CR6 0.000 -1.222 -0.048 1.233
W43 C5B C CR16 0.000 -0.858 -0.085 2.562
W43 H5B H H 0.000 0.189 -0.079 2.838
W43 C4B C CR6 0.000 -1.841 -0.129 3.551
W43 C2A C C 0.000 -1.455 -0.175 4.978
W43 O1A O O2 0.000 -2.354 -0.215 5.983
W43 C5A C CH2 0.000 -1.665 -0.659 7.170
W43 H5A1 H H 0.000 -1.711 -1.740 7.317
W43 H5A2 H H 0.000 -2.000 -0.155 8.079
W43 C4A C CH1 0.000 -0.209 -0.241 6.852
W43 H4A H H 0.000 0.503 -0.999 7.208
W43 CM1 C CH3 0.000 0.109 1.129 7.452
W43 HM13 H H 0.000 -0.582 1.845 7.087
W43 HM12 H H 0.000 0.037 1.079 8.508
W43 HM11 H H 0.000 1.091 1.417 7.179
W43 N3A N N 0.000 -0.220 -0.182 5.378
W43 C3B C CR16 0.000 -3.190 -0.124 3.192
W43 H3B H H 0.000 -3.955 -0.153 3.957
W43 C2B C CR16 0.000 -3.546 -0.081 1.862
W43 H2B H H 0.000 -4.593 -0.077 1.582
W43 C1B C CR6 0.000 -2.567 -0.044 0.879
W43 O1B O O2 0.000 -2.921 -0.002 -0.432
W43 C7C C CH2 0.000 -4.350 -0.007 -0.472
W43 H7C1 H H 0.000 -4.732 0.865 0.062
W43 H7C2 H H 0.000 -4.724 -0.916 0.004
W43 C6C C CH2 0.000 -4.818 0.038 -1.927
W43 H6C1 H H 0.000 -4.433 -0.834 -2.459
W43 H6C2 H H 0.000 -4.443 0.947 -2.401
W43 C5C C CH2 0.000 -6.347 0.031 -1.971
W43 H5C1 H H 0.000 -6.729 0.903 -1.436
W43 H5C2 H H 0.000 -6.720 -0.879 -1.496
W43 C4C C CH2 0.000 -6.816 0.077 -3.427
W43 H4C1 H H 0.000 -6.431 -0.794 -3.960
W43 H4C2 H H 0.000 -6.441 0.987 -3.901
W43 C3C C CH2 0.000 -8.345 0.071 -3.472
W43 H3C1 H H 0.000 -8.727 0.942 -2.937
W43 H3C2 H H 0.000 -8.718 -0.839 -2.997
W43 C2C C CH2 0.000 -8.814 0.117 -4.927
W43 H2C1 H H 0.000 -8.429 -0.755 -5.460
W43 H2C2 H H 0.000 -8.438 1.026 -5.401
W43 C1C C CH2 0.000 -10.342 0.111 -4.971
W43 H1C1 H H 0.000 -10.724 0.983 -4.437
W43 H1C2 H H 0.000 -10.716 -0.798 -4.496
W43 C5 C CR5 0.000 -10.804 0.156 -6.405
W43 O1 O O2 0.000 -11.055 1.253 -7.132
W43 C4 C CR15 0.000 -11.042 -0.903 -7.214
W43 H4 H H 0.000 -10.944 -1.956 -6.980
W43 C3 C CR5 0.000 -11.448 -0.316 -8.435
W43 N2 N NRD5 0.000 -11.410 0.971 -8.253
W43 C31 C CH3 0.000 -11.843 -1.039 -9.696
W43 H313 H H 0.000 -12.273 -1.974 -9.447
W43 H312 H H 0.000 -12.548 -0.457 -10.231
W43 H311 H H 0.000 -10.985 -1.194 -10.297
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
W43 CL1 n/a C6B START
W43 C6B CL1 C1B .
W43 C5B C6B C4B .
W43 H5B C5B . .
W43 C4B C5B C3B .
W43 C2A C4B O1A .
W43 O1A C2A C5A .
W43 C5A O1A C4A .
W43 H5A1 C5A . .
W43 H5A2 C5A . .
W43 C4A C5A N3A .
W43 H4A C4A . .
W43 CM1 C4A HM11 .
W43 HM13 CM1 . .
W43 HM12 CM1 . .
W43 HM11 CM1 . .
W43 N3A C4A . .
W43 C3B C4B C2B .
W43 H3B C3B . .
W43 C2B C3B H2B .
W43 H2B C2B . .
W43 C1B C6B O1B .
W43 O1B C1B C7C .
W43 C7C O1B C6C .
W43 H7C1 C7C . .
W43 H7C2 C7C . .
W43 C6C C7C C5C .
W43 H6C1 C6C . .
W43 H6C2 C6C . .
W43 C5C C6C C4C .
W43 H5C1 C5C . .
W43 H5C2 C5C . .
W43 C4C C5C C3C .
W43 H4C1 C4C . .
W43 H4C2 C4C . .
W43 C3C C4C C2C .
W43 H3C1 C3C . .
W43 H3C2 C3C . .
W43 C2C C3C C1C .
W43 H2C1 C2C . .
W43 H2C2 C2C . .
W43 C1C C2C C5 .
W43 H1C1 C1C . .
W43 H1C2 C1C . .
W43 C5 C1C C4 .
W43 O1 C5 . .
W43 C4 C5 C3 .
W43 H4 C4 . .
W43 C3 C4 C31 .
W43 N2 C3 . .
W43 C31 C3 H311 .
W43 H313 C31 . .
W43 H312 C31 . .
W43 H311 C31 . END
W43 O1 N2 . ADD
W43 C1B C2B . ADD
W43 C2A N3A . 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
W43 O1 N2 single 1.337 0.020
W43 O1 C5 single 1.370 0.020
W43 N2 C3 double 1.350 0.020
W43 C31 C3 single 1.506 0.020
W43 C3 C4 single 1.387 0.020
W43 H311 C31 single 1.059 0.020
W43 H312 C31 single 1.059 0.020
W43 H313 C31 single 1.059 0.020
W43 C4 C5 double 1.387 0.020
W43 H4 C4 single 1.083 0.020
W43 C5 C1C single 1.510 0.020
W43 C1C C2C single 1.524 0.020
W43 H1C1 C1C single 1.092 0.020
W43 H1C2 C1C single 1.092 0.020
W43 C2C C3C single 1.524 0.020
W43 H2C1 C2C single 1.092 0.020
W43 H2C2 C2C single 1.092 0.020
W43 C3C C4C single 1.524 0.020
W43 H3C1 C3C single 1.092 0.020
W43 H3C2 C3C single 1.092 0.020
W43 C4C C5C single 1.524 0.020
W43 H4C1 C4C single 1.092 0.020
W43 H4C2 C4C single 1.092 0.020
W43 C5C C6C single 1.524 0.020
W43 H5C1 C5C single 1.092 0.020
W43 H5C2 C5C single 1.092 0.020
W43 C6C C7C single 1.524 0.020
W43 H6C1 C6C single 1.092 0.020
W43 H6C2 C6C single 1.092 0.020
W43 C7C O1B single 1.426 0.020
W43 H7C1 C7C single 1.092 0.020
W43 H7C2 C7C single 1.092 0.020
W43 O1B C1B single 1.370 0.020
W43 C1B C2B double 1.390 0.020
W43 C1B C6B single 1.487 0.020
W43 C2B C3B single 1.390 0.020
W43 H2B C2B single 1.083 0.020
W43 C3B C4B double 1.390 0.020
W43 H3B C3B single 1.083 0.020
W43 C4B C5B single 1.390 0.020
W43 C2A C4B single 1.500 0.020
W43 C5B C6B double 1.390 0.020
W43 H5B C5B single 1.083 0.020
W43 C6B CL1 single 1.795 0.020
W43 C2A N3A double 1.260 0.020
W43 O1A C2A single 1.454 0.020
W43 N3A C4A single 1.455 0.020
W43 CM1 C4A single 1.524 0.020
W43 C4A C5A single 1.524 0.020
W43 H4A C4A single 1.099 0.020
W43 HM11 CM1 single 1.059 0.020
W43 HM12 CM1 single 1.059 0.020
W43 HM13 CM1 single 1.059 0.020
W43 C5A O1A single 1.426 0.020
W43 H5A1 C5A single 1.092 0.020
W43 H5A2 C5A single 1.092 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
W43 CL1 C6B C5B 120.000 3.000
W43 CL1 C6B C1B 120.000 3.000
W43 C5B C6B C1B 120.000 3.000
W43 C6B C5B H5B 120.000 3.000
W43 C6B C5B C4B 120.000 3.000
W43 H5B C5B C4B 120.000 3.000
W43 C5B C4B C2A 120.000 3.000
W43 C5B C4B C3B 120.000 3.000
W43 C2A C4B C3B 120.000 3.000
W43 C4B C2A O1A 120.000 3.000
W43 C4B C2A N3A 120.000 3.000
W43 O1A C2A N3A 120.000 3.000
W43 C2A O1A C5A 120.000 3.000
W43 O1A C5A H5A1 109.470 3.000
W43 O1A C5A H5A2 109.470 3.000
W43 O1A C5A C4A 109.470 3.000
W43 H5A1 C5A H5A2 107.900 3.000
W43 H5A1 C5A C4A 109.470 3.000
W43 H5A2 C5A C4A 109.470 3.000
W43 C5A C4A H4A 108.340 3.000
W43 C5A C4A CM1 111.000 3.000
W43 C5A C4A N3A 105.000 3.000
W43 H4A C4A CM1 108.340 3.000
W43 H4A C4A N3A 109.470 3.000
W43 CM1 C4A N3A 109.500 3.000
W43 C4A CM1 HM13 109.470 3.000
W43 C4A CM1 HM12 109.470 3.000
W43 C4A CM1 HM11 109.470 3.000
W43 HM13 CM1 HM12 109.470 3.000
W43 HM13 CM1 HM11 109.470 3.000
W43 HM12 CM1 HM11 109.470 3.000
W43 C4A N3A C2A 121.000 3.000
W43 C4B C3B H3B 120.000 3.000
W43 C4B C3B C2B 120.000 3.000
W43 H3B C3B C2B 120.000 3.000
W43 C3B C2B H2B 120.000 3.000
W43 C3B C2B C1B 120.000 3.000
W43 H2B C2B C1B 120.000 3.000
W43 C6B C1B O1B 120.000 3.000
W43 C6B C1B C2B 120.000 3.000
W43 O1B C1B C2B 120.000 3.000
W43 C1B O1B C7C 120.000 3.000
W43 O1B C7C H7C1 109.470 3.000
W43 O1B C7C H7C2 109.470 3.000
W43 O1B C7C C6C 109.470 3.000
W43 H7C1 C7C H7C2 107.900 3.000
W43 H7C1 C7C C6C 109.470 3.000
W43 H7C2 C7C C6C 109.470 3.000
W43 C7C C6C H6C1 109.470 3.000
W43 C7C C6C H6C2 109.470 3.000
W43 C7C C6C C5C 111.000 3.000
W43 H6C1 C6C H6C2 107.900 3.000
W43 H6C1 C6C C5C 109.470 3.000
W43 H6C2 C6C C5C 109.470 3.000
W43 C6C C5C H5C1 109.470 3.000
W43 C6C C5C H5C2 109.470 3.000
W43 C6C C5C C4C 111.000 3.000
W43 H5C1 C5C H5C2 107.900 3.000
W43 H5C1 C5C C4C 109.470 3.000
W43 H5C2 C5C C4C 109.470 3.000
W43 C5C C4C H4C1 109.470 3.000
W43 C5C C4C H4C2 109.470 3.000
W43 C5C C4C C3C 111.000 3.000
W43 H4C1 C4C H4C2 107.900 3.000
W43 H4C1 C4C C3C 109.470 3.000
W43 H4C2 C4C C3C 109.470 3.000
W43 C4C C3C H3C1 109.470 3.000
W43 C4C C3C H3C2 109.470 3.000
W43 C4C C3C C2C 111.000 3.000
W43 H3C1 C3C H3C2 107.900 3.000
W43 H3C1 C3C C2C 109.470 3.000
W43 H3C2 C3C C2C 109.470 3.000
W43 C3C C2C H2C1 109.470 3.000
W43 C3C C2C H2C2 109.470 3.000
W43 C3C C2C C1C 111.000 3.000
W43 H2C1 C2C H2C2 107.900 3.000
W43 H2C1 C2C C1C 109.470 3.000
W43 H2C2 C2C C1C 109.470 3.000
W43 C2C C1C H1C1 109.470 3.000
W43 C2C C1C H1C2 109.470 3.000
W43 C2C C1C C5 109.470 3.000
W43 H1C1 C1C H1C2 107.900 3.000
W43 H1C1 C1C C5 109.470 3.000
W43 H1C2 C1C C5 109.470 3.000
W43 C1C C5 O1 126.000 3.000
W43 C1C C5 C4 126.000 3.000
W43 O1 C5 C4 108.000 3.000
W43 C5 O1 N2 120.000 3.000
W43 C5 C4 H4 126.000 3.000
W43 C5 C4 C3 108.000 3.000
W43 H4 C4 C3 126.000 3.000
W43 C4 C3 N2 108.000 3.000
W43 C4 C3 C31 108.000 3.000
W43 N2 C3 C31 126.000 3.000
W43 C3 N2 O1 108.000 3.000
W43 C3 C31 H313 109.470 3.000
W43 C3 C31 H312 109.470 3.000
W43 C3 C31 H311 109.470 3.000
W43 H313 C31 H312 109.470 3.000
W43 H313 C31 H311 109.470 3.000
W43 H312 C31 H311 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
W43 CONST_1 CL1 C6B C5B C4B 180.000 0.000 0
W43 CONST_2 C6B C5B C4B C3B 0.000 0.000 0
W43 var_1 C5B C4B C2A O1A 179.780 20.000 1
W43 CONST_3 C4B C2A N3A C4A 180.000 0.000 0
W43 var_2 C4B C2A O1A C5A 150.000 20.000 1
W43 var_3 C2A O1A C5A C4A 30.000 20.000 1
W43 var_4 O1A C5A C4A N3A -30.000 20.000 3
W43 var_5 C5A C4A CM1 HM11 -177.023 20.000 3
W43 var_6 C5A C4A N3A C2A 30.000 20.000 3
W43 CONST_4 C5B C4B C3B C2B 0.000 0.000 0
W43 CONST_5 C4B C3B C2B C1B 0.000 0.000 0
W43 CONST_6 CL1 C6B C1B O1B 0.000 0.000 0
W43 CONST_7 C6B C1B C2B C3B 0.000 0.000 0
W43 var_7 C6B C1B O1B C7C -179.945 20.000 1
W43 var_8 C1B O1B C7C C6C -179.973 20.000 1
W43 var_9 O1B C7C C6C C5C 179.953 20.000 3
W43 var_10 C7C C6C C5C C4C 179.962 20.000 3
W43 var_11 C6C C5C C4C C3C 180.000 20.000 3
W43 var_12 C5C C4C C3C C2C 179.999 20.000 3
W43 var_13 C4C C3C C2C C1C -179.960 20.000 3
W43 var_14 C3C C2C C1C C5 -179.986 20.000 3
W43 var_15 C2C C1C C5 C4 89.700 20.000 2
W43 CONST_8 C1C C5 O1 N2 180.000 0.000 0
W43 CONST_9 C5 O1 N2 C3 0.000 0.000 0
W43 CONST_10 C1C C5 C4 C3 180.000 0.000 0
W43 CONST_11 C5 C4 C3 C31 180.000 0.000 0
W43 CONST_12 C4 C3 N2 O1 0.000 0.000 0
W43 var_16 C4 C3 C31 H311 -89.751 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
W43 chir_01 C4A N3A CM1 C5A 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
W43 plan-1 N2 0.020
W43 plan-1 O1 0.020
W43 plan-1 C3 0.020
W43 plan-1 C4 0.020
W43 plan-1 C5 0.020
W43 plan-1 C31 0.020
W43 plan-1 H4 0.020
W43 plan-1 C1C 0.020
W43 plan-2 C1B 0.020
W43 plan-2 O1B 0.020
W43 plan-2 C2B 0.020
W43 plan-2 C6B 0.020
W43 plan-2 C3B 0.020
W43 plan-2 C4B 0.020
W43 plan-2 C5B 0.020
W43 plan-2 H2B 0.020
W43 plan-2 H3B 0.020
W43 plan-2 C2A 0.020
W43 plan-2 H5B 0.020
W43 plan-2 CL1 0.020
W43 plan-3 C2A 0.020
W43 plan-3 C4B 0.020
W43 plan-3 N3A 0.020
W43 plan-3 O1A 0.020
W43 plan-4 N3A 0.020
W43 plan-4 C2A 0.020
W43 plan-4 C4A 0.020
# ------------------------------------------------------
|
