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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
R46 R46 'N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-' non-polymer 55 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R46
#
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
R46 BR28 BR BR 0.000 0.000 0.000 0.000
R46 C6D C CR6 0.000 -1.709 0.103 0.804
R46 C5D C CR16 0.000 -2.841 -0.266 0.088
R46 H5D H H 0.000 -2.733 -0.611 -0.933
R46 C4D C CR16 0.000 -4.083 -0.202 0.640
R46 H6D H H 0.000 -4.947 -0.492 0.054
R46 C7D C CR16 0.000 -1.837 0.544 2.106
R46 H3D H H 0.000 -0.961 0.834 2.674
R46 C7P C CR56 0.000 -3.090 0.612 2.675
R46 S1D S S2 0.000 -3.724 1.098 4.257
R46 N2D N NRD5 0.000 -5.389 0.831 3.987
R46 C3P C CR56 0.000 -4.254 0.238 1.969
R46 C3D C CR5 0.000 -5.470 0.393 2.759
R46 C4C C CR6 0.000 -6.788 0.051 2.175
R46 C3C C CR16 0.000 -7.746 -0.605 2.948
R46 H7P H H 0.000 -7.528 -0.865 3.976
R46 C2C C CR16 0.000 -8.971 -0.921 2.400
R46 H7C H H 0.000 -9.715 -1.431 2.999
R46 C5C C CR16 0.000 -7.074 0.384 0.851
R46 H4C H H 0.000 -6.333 0.897 0.250
R46 C6C C CR16 0.000 -8.298 0.061 0.309
R46 H5C H H 0.000 -8.517 0.312 -0.721
R46 C1C C CR6 0.000 -9.251 -0.588 1.084
R46 O O O2 0.000 -10.460 -0.900 0.547
R46 C6B C CH2 0.000 -10.447 -0.435 -0.803
R46 H6B1 H H 0.000 -9.639 -0.927 -1.350
R46 H6B2 H H 0.000 -10.286 0.645 -0.814
R46 C5B C CH2 0.000 -11.786 -0.759 -1.468
R46 H5B1 H H 0.000 -12.592 -0.267 -0.919
R46 H5B2 H H 0.000 -11.946 -1.839 -1.456
R46 C4B C CH2 0.000 -11.772 -0.259 -2.914
R46 H4B1 H H 0.000 -10.964 -0.751 -3.461
R46 H4B2 H H 0.000 -11.611 0.821 -2.924
R46 C3B C CH2 0.000 -13.111 -0.583 -3.579
R46 H3B1 H H 0.000 -13.917 -0.090 -3.031
R46 H3B2 H H 0.000 -13.271 -1.663 -3.566
R46 C2B C CH2 0.000 -13.097 -0.085 -5.025
R46 H2B1 H H 0.000 -12.290 -0.579 -5.570
R46 H2B2 H H 0.000 -12.934 0.995 -5.035
R46 C1B C CH2 0.000 -14.436 -0.407 -5.689
R46 H1B1 H H 0.000 -15.241 0.087 -5.141
R46 H1B2 H H 0.000 -14.598 -1.487 -5.676
R46 N1 N NT 0.000 -14.423 0.071 -7.078
R46 C1E C CH3 0.000 -14.356 1.537 -7.018
R46 H1F3 H H 0.000 -15.202 1.908 -6.500
R46 H1F2 H H 0.000 -13.475 1.830 -6.509
R46 H1F1 H H 0.000 -14.343 1.931 -8.001
R46 C1A C CH2 0.000 -15.730 -0.268 -7.655
R46 H1A1 H H 0.000 -16.518 0.224 -7.082
R46 H1A2 H H 0.000 -15.874 -1.350 -7.617
R46 C2A C C1 0.000 -15.783 0.196 -9.087
R46 H2A H H 0.000 -15.661 1.241 -9.319
R46 C3A C C2 0.000 -15.979 -0.668 -10.051
R46 H3A2 H H 0.000 -16.101 -1.710 -9.817
R46 H3A1 H H 0.000 -16.016 -0.331 -11.071
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
R46 BR28 n/a C6D START
R46 C6D BR28 C7D .
R46 C5D C6D C4D .
R46 H5D C5D . .
R46 C4D C5D H6D .
R46 H6D C4D . .
R46 C7D C6D C7P .
R46 H3D C7D . .
R46 C7P C7D C3P .
R46 S1D C7P N2D .
R46 N2D S1D . .
R46 C3P C7P C3D .
R46 C3D C3P C4C .
R46 C4C C3D C5C .
R46 C3C C4C C2C .
R46 H7P C3C . .
R46 C2C C3C H7C .
R46 H7C C2C . .
R46 C5C C4C C6C .
R46 H4C C5C . .
R46 C6C C5C C1C .
R46 H5C C6C . .
R46 C1C C6C O .
R46 O C1C C6B .
R46 C6B O C5B .
R46 H6B1 C6B . .
R46 H6B2 C6B . .
R46 C5B C6B C4B .
R46 H5B1 C5B . .
R46 H5B2 C5B . .
R46 C4B C5B C3B .
R46 H4B1 C4B . .
R46 H4B2 C4B . .
R46 C3B C4B C2B .
R46 H3B1 C3B . .
R46 H3B2 C3B . .
R46 C2B C3B C1B .
R46 H2B1 C2B . .
R46 H2B2 C2B . .
R46 C1B C2B N1 .
R46 H1B1 C1B . .
R46 H1B2 C1B . .
R46 N1 C1B C1A .
R46 C1E N1 H1F1 .
R46 H1F3 C1E . .
R46 H1F2 C1E . .
R46 H1F1 C1E . .
R46 C1A N1 C2A .
R46 H1A1 C1A . .
R46 H1A2 C1A . .
R46 C2A C1A C3A .
R46 H2A C2A . .
R46 C3A C2A H3A1 .
R46 H3A2 C3A . .
R46 H3A1 C3A . END
R46 C1C C2C . ADD
R46 N2D C3D . ADD
R46 C3P C4D . 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
R46 C3A C2A double 1.320 0.020
R46 H3A1 C3A single 1.077 0.020
R46 H3A2 C3A single 1.077 0.020
R46 C2A C1A single 1.510 0.020
R46 H2A C2A single 1.077 0.020
R46 C1A N1 single 1.469 0.020
R46 H1A1 C1A single 1.092 0.020
R46 H1A2 C1A single 1.092 0.020
R46 N1 C1B single 1.469 0.020
R46 C1E N1 single 1.469 0.020
R46 C1B C2B single 1.524 0.020
R46 H1B1 C1B single 1.092 0.020
R46 H1B2 C1B single 1.092 0.020
R46 C2B C3B single 1.524 0.020
R46 H2B1 C2B single 1.092 0.020
R46 H2B2 C2B single 1.092 0.020
R46 C3B C4B single 1.524 0.020
R46 H3B1 C3B single 1.092 0.020
R46 H3B2 C3B single 1.092 0.020
R46 C4B C5B single 1.524 0.020
R46 H4B1 C4B single 1.092 0.020
R46 H4B2 C4B single 1.092 0.020
R46 C5B C6B single 1.524 0.020
R46 H5B1 C5B single 1.092 0.020
R46 H5B2 C5B single 1.092 0.020
R46 C6B O single 1.426 0.020
R46 H6B1 C6B single 1.092 0.020
R46 H6B2 C6B single 1.092 0.020
R46 O C1C single 1.370 0.020
R46 C1C C2C double 1.390 0.020
R46 C1C C6C single 1.390 0.020
R46 C2C C3C single 1.390 0.020
R46 H7C C2C single 1.083 0.020
R46 C3C C4C double 1.390 0.020
R46 H7P C3C single 1.083 0.020
R46 N2D C3D double 1.350 0.020
R46 N2D S1D single 1.702 0.020
R46 C4C C3D single 1.490 0.020
R46 C3D C3P single 1.490 0.020
R46 C5C C4C single 1.390 0.020
R46 C6C C5C double 1.390 0.020
R46 H4C C5C single 1.083 0.020
R46 H5C C6C single 1.083 0.020
R46 C3P C4D double 1.390 0.020
R46 C3P C7P single 1.490 0.020
R46 C4D C5D single 1.390 0.020
R46 H6D C4D single 1.083 0.020
R46 C5D C6D double 1.390 0.020
R46 H5D C5D single 1.083 0.020
R46 S1D C7P single 1.695 0.020
R46 C7D C6D single 1.390 0.020
R46 C6D BR28 single 1.890 0.020
R46 C7P C7D double 1.390 0.020
R46 H3D C7D single 1.083 0.020
R46 H1F1 C1E single 1.059 0.020
R46 H1F2 C1E single 1.059 0.020
R46 H1F3 C1E single 1.059 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
R46 BR28 C6D C5D 120.000 3.000
R46 BR28 C6D C7D 120.000 3.000
R46 C5D C6D C7D 120.000 3.000
R46 C6D C5D H5D 120.000 3.000
R46 C6D C5D C4D 120.000 3.000
R46 H5D C5D C4D 120.000 3.000
R46 C5D C4D H6D 120.000 3.000
R46 C5D C4D C3P 120.000 3.000
R46 H6D C4D C3P 120.000 3.000
R46 C6D C7D H3D 120.000 3.000
R46 C6D C7D C7P 120.000 3.000
R46 H3D C7D C7P 120.000 3.000
R46 C7D C7P S1D 120.000 3.000
R46 C7D C7P C3P 120.000 3.000
R46 S1D C7P C3P 120.000 3.000
R46 C7P S1D N2D 99.479 3.000
R46 S1D N2D C3D 108.000 3.000
R46 C7P C3P C3D 108.000 3.000
R46 C7P C3P C4D 120.000 3.000
R46 C3D C3P C4D 126.000 3.000
R46 C3P C3D C4C 126.000 3.000
R46 C3P C3D N2D 108.000 3.000
R46 C4C C3D N2D 126.000 3.000
R46 C3D C4C C3C 120.000 3.000
R46 C3D C4C C5C 120.000 3.000
R46 C3C C4C C5C 120.000 3.000
R46 C4C C3C H7P 120.000 3.000
R46 C4C C3C C2C 120.000 3.000
R46 H7P C3C C2C 120.000 3.000
R46 C3C C2C H7C 120.000 3.000
R46 C3C C2C C1C 120.000 3.000
R46 H7C C2C C1C 120.000 3.000
R46 C4C C5C H4C 120.000 3.000
R46 C4C C5C C6C 120.000 3.000
R46 H4C C5C C6C 120.000 3.000
R46 C5C C6C H5C 120.000 3.000
R46 C5C C6C C1C 120.000 3.000
R46 H5C C6C C1C 120.000 3.000
R46 C6C C1C O 120.000 3.000
R46 C6C C1C C2C 120.000 3.000
R46 O C1C C2C 120.000 3.000
R46 C1C O C6B 120.000 3.000
R46 O C6B H6B1 109.470 3.000
R46 O C6B H6B2 109.470 3.000
R46 O C6B C5B 109.470 3.000
R46 H6B1 C6B H6B2 107.900 3.000
R46 H6B1 C6B C5B 109.470 3.000
R46 H6B2 C6B C5B 109.470 3.000
R46 C6B C5B H5B1 109.470 3.000
R46 C6B C5B H5B2 109.470 3.000
R46 C6B C5B C4B 111.000 3.000
R46 H5B1 C5B H5B2 107.900 3.000
R46 H5B1 C5B C4B 109.470 3.000
R46 H5B2 C5B C4B 109.470 3.000
R46 C5B C4B H4B1 109.470 3.000
R46 C5B C4B H4B2 109.470 3.000
R46 C5B C4B C3B 111.000 3.000
R46 H4B1 C4B H4B2 107.900 3.000
R46 H4B1 C4B C3B 109.470 3.000
R46 H4B2 C4B C3B 109.470 3.000
R46 C4B C3B H3B1 109.470 3.000
R46 C4B C3B H3B2 109.470 3.000
R46 C4B C3B C2B 111.000 3.000
R46 H3B1 C3B H3B2 107.900 3.000
R46 H3B1 C3B C2B 109.470 3.000
R46 H3B2 C3B C2B 109.470 3.000
R46 C3B C2B H2B1 109.470 3.000
R46 C3B C2B H2B2 109.470 3.000
R46 C3B C2B C1B 111.000 3.000
R46 H2B1 C2B H2B2 107.900 3.000
R46 H2B1 C2B C1B 109.470 3.000
R46 H2B2 C2B C1B 109.470 3.000
R46 C2B C1B H1B1 109.470 3.000
R46 C2B C1B H1B2 109.470 3.000
R46 C2B C1B N1 109.470 3.000
R46 H1B1 C1B H1B2 107.900 3.000
R46 H1B1 C1B N1 109.470 3.000
R46 H1B2 C1B N1 109.470 3.000
R46 C1B N1 C1E 109.470 3.000
R46 C1B N1 C1A 109.470 3.000
R46 C1E N1 C1A 109.470 3.000
R46 N1 C1E H1F3 109.470 3.000
R46 N1 C1E H1F2 109.470 3.000
R46 N1 C1E H1F1 109.470 3.000
R46 H1F3 C1E H1F2 109.470 3.000
R46 H1F3 C1E H1F1 109.470 3.000
R46 H1F2 C1E H1F1 109.470 3.000
R46 N1 C1A H1A1 109.470 3.000
R46 N1 C1A H1A2 109.470 3.000
R46 N1 C1A C2A 109.500 3.000
R46 H1A1 C1A H1A2 107.900 3.000
R46 H1A1 C1A C2A 109.470 3.000
R46 H1A2 C1A C2A 109.470 3.000
R46 C1A C2A H2A 120.000 3.000
R46 C1A C2A C3A 120.000 3.000
R46 H2A C2A C3A 120.000 3.000
R46 C2A C3A H3A2 120.000 3.000
R46 C2A C3A H3A1 120.000 3.000
R46 H3A2 C3A H3A1 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
R46 CONST_1 BR28 C6D C5D C4D 180.000 0.000 0
R46 CONST_2 C6D C5D C4D C3P 0.000 0.000 0
R46 CONST_3 BR28 C6D C7D C7P 180.000 0.000 0
R46 CONST_4 C6D C7D C7P C3P 0.000 0.000 0
R46 CONST_5 C7D C7P S1D N2D 180.000 0.000 0
R46 CONST_6 C7P S1D N2D C3D 0.000 0.000 0
R46 CONST_7 S1D N2D C3D C3P 0.000 0.000 0
R46 CONST_8 C7D C7P C3P C3D 180.000 0.000 0
R46 CONST_9 C7P C3P C4D C5D 0.000 0.000 0
R46 CONST_10 C7P C3P C3D C4C 180.000 0.000 0
R46 var_1 C3P C3D C4C C5C -40.277 20.000 1
R46 CONST_11 C3D C4C C3C C2C 180.000 0.000 0
R46 CONST_12 C4C C3C C2C C1C 0.000 0.000 0
R46 CONST_13 C3D C4C C5C C6C 180.000 0.000 0
R46 CONST_14 C4C C5C C6C C1C 0.000 0.000 0
R46 CONST_15 C5C C6C C1C O 180.000 0.000 0
R46 CONST_16 C6C C1C C2C C3C 0.000 0.000 0
R46 var_2 C6C C1C O C6B -0.289 20.000 1
R46 var_3 C1C O C6B C5B 179.971 20.000 1
R46 var_4 O C6B C5B C4B 179.976 20.000 3
R46 var_5 C6B C5B C4B C3B 180.000 20.000 3
R46 var_6 C5B C4B C3B C2B -179.946 20.000 3
R46 var_7 C4B C3B C2B C1B -179.929 20.000 3
R46 var_8 C3B C2B C1B N1 -179.977 20.000 3
R46 var_9 C2B C1B N1 C1A 179.981 20.000 1
R46 var_10 C1B N1 C1E H1F1 179.959 20.000 1
R46 var_11 C1B N1 C1A C2A -180.000 20.000 1
R46 var_12 N1 C1A C2A C3A 119.936 20.000 1
R46 CONST_17 C1A C2A C3A H3A1 179.999 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
R46 chir_01 N1 C1A C1B C1E 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
R46 plan-1 C3A 0.020
R46 plan-1 C2A 0.020
R46 plan-1 H3A1 0.020
R46 plan-1 H3A2 0.020
R46 plan-1 C1A 0.020
R46 plan-1 H2A 0.020
R46 plan-2 C1C 0.020
R46 plan-2 O 0.020
R46 plan-2 C2C 0.020
R46 plan-2 C6C 0.020
R46 plan-2 C3C 0.020
R46 plan-2 C4C 0.020
R46 plan-2 C5C 0.020
R46 plan-2 H7C 0.020
R46 plan-2 H7P 0.020
R46 plan-2 C3D 0.020
R46 plan-2 H4C 0.020
R46 plan-2 H5C 0.020
R46 plan-3 N2D 0.020
R46 plan-3 C3D 0.020
R46 plan-3 S1D 0.020
R46 plan-3 C4C 0.020
R46 plan-3 C3P 0.020
R46 plan-3 C4D 0.020
R46 plan-3 C7P 0.020
R46 plan-3 C5D 0.020
R46 plan-3 C6D 0.020
R46 plan-3 C7D 0.020
R46 plan-3 H6D 0.020
R46 plan-3 H5D 0.020
R46 plan-3 BR28 0.020
R46 plan-3 H3D 0.020
# ------------------------------------------------------
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