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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
W37 W37 'N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-' non-polymer 58 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_W37
#
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
W37 BR29 BR BR 0.000 0.000 0.000 0.000
W37 C4D C CR6 0.000 -1.606 -0.007 0.998
W37 C3D C CR16 0.000 -1.710 0.761 2.145
W37 H5D H H 0.000 -0.871 1.364 2.469
W37 C2D C CR16 0.000 -2.878 0.759 2.876
W37 H6D H H 0.000 -2.957 1.361 3.773
W37 C5D C CR16 0.000 -2.675 -0.781 0.578
W37 H3D H H 0.000 -2.590 -1.378 -0.321
W37 C6D C CR16 0.000 -3.848 -0.793 1.305
W37 H2D H H 0.000 -4.682 -1.404 0.980
W37 C1D C CR6 0.000 -3.959 -0.018 2.458
W37 C1C C CR6 0.000 -5.217 -0.023 3.239
W37 N2C N NRD6 0.000 -5.177 -0.026 4.561
W37 C3C C CR16 0.000 -6.270 -0.032 5.308
W37 H30 H H 0.000 -6.169 -0.036 6.386
W37 C8P C CR66 0.000 -6.465 -0.025 2.576
W37 C8C C CR16 0.000 -6.562 -0.020 1.178
W37 H7P H H 0.000 -5.666 -0.016 0.569
W37 C7C C CR16 0.000 -7.791 -0.020 0.589
W37 H7C H H 0.000 -7.865 -0.016 -0.492
W37 C4P C CR66 0.000 -7.648 -0.030 3.359
W37 C4C C CR16 0.000 -7.519 -0.034 4.761
W37 H40 H H 0.000 -8.397 -0.038 5.395
W37 C5C C CR16 0.000 -8.897 -0.025 2.726
W37 H5C H H 0.000 -9.807 -0.022 3.313
W37 C6C C CR6 0.000 -8.957 -0.025 1.359
W37 O O O2 0.000 -10.167 -0.026 0.743
W37 C6B C CH2 0.000 -9.914 -0.020 -0.664
W37 H6B1 H H 0.000 -9.340 -0.910 -0.934
W37 H6B2 H H 0.000 -9.343 0.873 -0.927
W37 C5B C CH2 0.000 -11.243 -0.020 -1.422
W37 H5B1 H H 0.000 -11.816 0.869 -1.150
W37 H5B2 H H 0.000 -11.812 -0.913 -1.157
W37 C4B C CH2 0.000 -10.971 -0.013 -2.928
W37 H4B1 H H 0.000 -10.397 -0.902 -3.197
W37 H4B2 H H 0.000 -10.402 0.880 -3.191
W37 C3B C CH2 0.000 -12.301 -0.014 -3.685
W37 H3B1 H H 0.000 -12.874 0.875 -3.414
W37 H3B2 H H 0.000 -12.870 -0.907 -3.420
W37 C2B C CH2 0.000 -12.029 -0.008 -5.190
W37 H2B1 H H 0.000 -11.455 -0.898 -5.459
W37 H2B2 H H 0.000 -11.458 0.885 -5.453
W37 C1B C CH2 0.000 -13.358 -0.008 -5.948
W37 H1B1 H H 0.000 -13.930 0.881 -5.677
W37 H1B2 H H 0.000 -13.927 -0.901 -5.683
W37 N1 N NT 0.000 -13.098 -0.002 -7.394
W37 C1E C CH3 0.000 -12.467 1.288 -7.704
W37 H1F3 H H 0.000 -12.259 1.339 -8.741
W37 H1F2 H H 0.000 -13.122 2.075 -7.436
W37 H1F1 H H 0.000 -11.564 1.379 -7.158
W37 C1A C CH2 0.000 -14.407 -0.003 -8.059
W37 H1A1 H H 0.000 -14.967 0.886 -7.760
W37 H1A2 H H 0.000 -14.963 -0.897 -7.767
W37 C2A C C1 0.000 -14.213 0.003 -9.553
W37 H2A H H 0.000 -13.683 0.815 -10.023
W37 C3A C C2 0.000 -14.687 -0.977 -10.280
W37 H3A2 H H 0.000 -15.216 -1.784 -9.808
W37 H3A1 H H 0.000 -14.546 -0.968 -11.345
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
W37 BR29 n/a C4D START
W37 C4D BR29 C5D .
W37 C3D C4D C2D .
W37 H5D C3D . .
W37 C2D C3D H6D .
W37 H6D C2D . .
W37 C5D C4D C6D .
W37 H3D C5D . .
W37 C6D C5D C1D .
W37 H2D C6D . .
W37 C1D C6D C1C .
W37 C1C C1D C8P .
W37 N2C C1C C3C .
W37 C3C N2C H30 .
W37 H30 C3C . .
W37 C8P C1C C4P .
W37 C8C C8P C7C .
W37 H7P C8C . .
W37 C7C C8C H7C .
W37 H7C C7C . .
W37 C4P C8P C5C .
W37 C4C C4P H40 .
W37 H40 C4C . .
W37 C5C C4P C6C .
W37 H5C C5C . .
W37 C6C C5C O .
W37 O C6C C6B .
W37 C6B O C5B .
W37 H6B1 C6B . .
W37 H6B2 C6B . .
W37 C5B C6B C4B .
W37 H5B1 C5B . .
W37 H5B2 C5B . .
W37 C4B C5B C3B .
W37 H4B1 C4B . .
W37 H4B2 C4B . .
W37 C3B C4B C2B .
W37 H3B1 C3B . .
W37 H3B2 C3B . .
W37 C2B C3B C1B .
W37 H2B1 C2B . .
W37 H2B2 C2B . .
W37 C1B C2B N1 .
W37 H1B1 C1B . .
W37 H1B2 C1B . .
W37 N1 C1B C1A .
W37 C1E N1 H1F1 .
W37 H1F3 C1E . .
W37 H1F2 C1E . .
W37 H1F1 C1E . .
W37 C1A N1 C2A .
W37 H1A1 C1A . .
W37 H1A2 C1A . .
W37 C2A C1A C3A .
W37 H2A C2A . .
W37 C3A C2A H3A1 .
W37 H3A2 C3A . .
W37 H3A1 C3A . END
W37 C3C C4C . ADD
W37 C6C C7C . ADD
W37 C1D C2D . 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
W37 C3A C2A double 1.320 0.020
W37 H3A1 C3A single 1.077 0.020
W37 H3A2 C3A single 1.077 0.020
W37 C2A C1A single 1.510 0.020
W37 H2A C2A single 1.077 0.020
W37 C1A N1 single 1.469 0.020
W37 H1A1 C1A single 1.092 0.020
W37 H1A2 C1A single 1.092 0.020
W37 N1 C1B single 1.469 0.020
W37 C1E N1 single 1.469 0.020
W37 C1B C2B single 1.524 0.020
W37 H1B1 C1B single 1.092 0.020
W37 H1B2 C1B single 1.092 0.020
W37 C2B C3B single 1.524 0.020
W37 H2B1 C2B single 1.092 0.020
W37 H2B2 C2B single 1.092 0.020
W37 C3B C4B single 1.524 0.020
W37 H3B1 C3B single 1.092 0.020
W37 H3B2 C3B single 1.092 0.020
W37 C4B C5B single 1.524 0.020
W37 H4B1 C4B single 1.092 0.020
W37 H4B2 C4B single 1.092 0.020
W37 C5B C6B single 1.524 0.020
W37 H5B1 C5B single 1.092 0.020
W37 H5B2 C5B single 1.092 0.020
W37 C6B O single 1.426 0.020
W37 H6B1 C6B single 1.092 0.020
W37 H6B2 C6B single 1.092 0.020
W37 O C6C single 1.370 0.020
W37 C3C C4C double 1.390 0.020
W37 C3C N2C single 1.337 0.020
W37 H30 C3C single 1.083 0.020
W37 C6C C7C double 1.390 0.020
W37 C6C C5C single 1.390 0.020
W37 C4C C4P single 1.390 0.020
W37 H40 C4C single 1.083 0.020
W37 C7C C8C single 1.390 0.020
W37 H7C C7C single 1.083 0.020
W37 C8C C8P double 1.390 0.020
W37 H7P C8C single 1.083 0.020
W37 N2C C1C double 1.350 0.020
W37 C8P C1C single 1.490 0.020
W37 C1C C1D single 1.487 0.020
W37 C4P C8P single 1.490 0.020
W37 C5C C4P double 1.390 0.020
W37 H5C C5C single 1.083 0.020
W37 C1D C2D double 1.390 0.020
W37 C1D C6D single 1.390 0.020
W37 C2D C3D single 1.390 0.020
W37 H6D C2D single 1.083 0.020
W37 C3D C4D double 1.390 0.020
W37 H5D C3D single 1.083 0.020
W37 C5D C4D single 1.390 0.020
W37 C4D BR29 single 1.890 0.020
W37 C6D C5D double 1.390 0.020
W37 H3D C5D single 1.083 0.020
W37 H2D C6D single 1.083 0.020
W37 H1F1 C1E single 1.059 0.020
W37 H1F2 C1E single 1.059 0.020
W37 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
W37 BR29 C4D C3D 120.000 3.000
W37 BR29 C4D C5D 120.000 3.000
W37 C3D C4D C5D 120.000 3.000
W37 C4D C3D H5D 120.000 3.000
W37 C4D C3D C2D 120.000 3.000
W37 H5D C3D C2D 120.000 3.000
W37 C3D C2D H6D 120.000 3.000
W37 C3D C2D C1D 120.000 3.000
W37 H6D C2D C1D 120.000 3.000
W37 C4D C5D H3D 120.000 3.000
W37 C4D C5D C6D 120.000 3.000
W37 H3D C5D C6D 120.000 3.000
W37 C5D C6D H2D 120.000 3.000
W37 C5D C6D C1D 120.000 3.000
W37 H2D C6D C1D 120.000 3.000
W37 C6D C1D C1C 120.000 3.000
W37 C6D C1D C2D 120.000 3.000
W37 C1C C1D C2D 120.000 3.000
W37 C1D C1C N2C 120.000 3.000
W37 C1D C1C C8P 120.000 3.000
W37 N2C C1C C8P 120.000 3.000
W37 C1C N2C C3C 120.000 3.000
W37 N2C C3C H30 120.000 3.000
W37 N2C C3C C4C 120.000 3.000
W37 H30 C3C C4C 120.000 3.000
W37 C1C C8P C8C 120.000 3.000
W37 C1C C8P C4P 120.000 3.000
W37 C8C C8P C4P 120.000 3.000
W37 C8P C8C H7P 120.000 3.000
W37 C8P C8C C7C 120.000 3.000
W37 H7P C8C C7C 120.000 3.000
W37 C8C C7C H7C 120.000 3.000
W37 C8C C7C C6C 120.000 3.000
W37 H7C C7C C6C 120.000 3.000
W37 C8P C4P C4C 120.000 3.000
W37 C8P C4P C5C 120.000 3.000
W37 C4C C4P C5C 120.000 3.000
W37 C4P C4C H40 120.000 3.000
W37 C4P C4C C3C 120.000 3.000
W37 H40 C4C C3C 120.000 3.000
W37 C4P C5C H5C 120.000 3.000
W37 C4P C5C C6C 120.000 3.000
W37 H5C C5C C6C 120.000 3.000
W37 C5C C6C O 120.000 3.000
W37 C5C C6C C7C 120.000 3.000
W37 O C6C C7C 120.000 3.000
W37 C6C O C6B 120.000 3.000
W37 O C6B H6B1 109.470 3.000
W37 O C6B H6B2 109.470 3.000
W37 O C6B C5B 109.470 3.000
W37 H6B1 C6B H6B2 107.900 3.000
W37 H6B1 C6B C5B 109.470 3.000
W37 H6B2 C6B C5B 109.470 3.000
W37 C6B C5B H5B1 109.470 3.000
W37 C6B C5B H5B2 109.470 3.000
W37 C6B C5B C4B 111.000 3.000
W37 H5B1 C5B H5B2 107.900 3.000
W37 H5B1 C5B C4B 109.470 3.000
W37 H5B2 C5B C4B 109.470 3.000
W37 C5B C4B H4B1 109.470 3.000
W37 C5B C4B H4B2 109.470 3.000
W37 C5B C4B C3B 111.000 3.000
W37 H4B1 C4B H4B2 107.900 3.000
W37 H4B1 C4B C3B 109.470 3.000
W37 H4B2 C4B C3B 109.470 3.000
W37 C4B C3B H3B1 109.470 3.000
W37 C4B C3B H3B2 109.470 3.000
W37 C4B C3B C2B 111.000 3.000
W37 H3B1 C3B H3B2 107.900 3.000
W37 H3B1 C3B C2B 109.470 3.000
W37 H3B2 C3B C2B 109.470 3.000
W37 C3B C2B H2B1 109.470 3.000
W37 C3B C2B H2B2 109.470 3.000
W37 C3B C2B C1B 111.000 3.000
W37 H2B1 C2B H2B2 107.900 3.000
W37 H2B1 C2B C1B 109.470 3.000
W37 H2B2 C2B C1B 109.470 3.000
W37 C2B C1B H1B1 109.470 3.000
W37 C2B C1B H1B2 109.470 3.000
W37 C2B C1B N1 109.470 3.000
W37 H1B1 C1B H1B2 107.900 3.000
W37 H1B1 C1B N1 109.470 3.000
W37 H1B2 C1B N1 109.470 3.000
W37 C1B N1 C1E 109.470 3.000
W37 C1B N1 C1A 109.470 3.000
W37 C1E N1 C1A 109.470 3.000
W37 N1 C1E H1F3 109.470 3.000
W37 N1 C1E H1F2 109.470 3.000
W37 N1 C1E H1F1 109.470 3.000
W37 H1F3 C1E H1F2 109.470 3.000
W37 H1F3 C1E H1F1 109.470 3.000
W37 H1F2 C1E H1F1 109.470 3.000
W37 N1 C1A H1A1 109.470 3.000
W37 N1 C1A H1A2 109.470 3.000
W37 N1 C1A C2A 109.500 3.000
W37 H1A1 C1A H1A2 107.900 3.000
W37 H1A1 C1A C2A 109.470 3.000
W37 H1A2 C1A C2A 109.470 3.000
W37 C1A C2A H2A 120.000 3.000
W37 C1A C2A C3A 120.000 3.000
W37 H2A C2A C3A 120.000 3.000
W37 C2A C3A H3A2 120.000 3.000
W37 C2A C3A H3A1 120.000 3.000
W37 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
W37 CONST_1 BR29 C4D C3D C2D 180.000 0.000 0
W37 CONST_2 C4D C3D C2D C1D 0.000 0.000 0
W37 CONST_3 BR29 C4D C5D C6D 180.000 0.000 0
W37 CONST_4 C4D C5D C6D C1D 0.000 0.000 0
W37 CONST_5 C5D C6D C1D C1C 180.000 0.000 0
W37 CONST_6 C6D C1D C2D C3D 0.000 0.000 0
W37 CONST_7 C6D C1D C1C C8P 0.000 0.000 0
W37 CONST_8 C1D C1C N2C C3C 180.000 0.000 0
W37 CONST_9 C1C N2C C3C C4C 0.000 0.000 0
W37 CONST_10 N2C C3C C4C C4P 0.000 0.000 0
W37 CONST_11 C1D C1C C8P C4P 180.000 0.000 0
W37 CONST_12 C1C C8P C8C C7C 180.000 0.000 0
W37 CONST_13 C8P C8C C7C C6C 0.000 0.000 0
W37 CONST_14 C1C C8P C4P C5C 180.000 0.000 0
W37 CONST_15 C8P C4P C4C C3C 0.000 0.000 0
W37 CONST_16 C8P C4P C5C C6C 0.000 0.000 0
W37 CONST_17 C4P C5C C6C O 180.000 0.000 0
W37 CONST_18 C5C C6C C7C C8C 0.000 0.000 0
W37 var_1 C5C C6C O C6B 179.768 20.000 1
W37 var_2 C6C O C6B C5B -179.979 20.000 1
W37 var_3 O C6B C5B C4B 179.974 20.000 3
W37 var_4 C6B C5B C4B C3B 179.960 20.000 3
W37 var_5 C5B C4B C3B C2B -179.960 20.000 3
W37 var_6 C4B C3B C2B C1B -179.960 20.000 3
W37 var_7 C3B C2B C1B N1 179.992 20.000 3
W37 var_8 C2B C1B N1 C1A 179.973 20.000 1
W37 var_9 C1B N1 C1E H1F1 59.950 20.000 1
W37 var_10 C1B N1 C1A C2A 179.966 20.000 1
W37 var_11 N1 C1A C2A C3A 119.976 20.000 1
W37 CONST_19 C1A C2A C3A H3A1 -179.961 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
W37 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
W37 plan-1 C3A 0.020
W37 plan-1 C2A 0.020
W37 plan-1 H3A1 0.020
W37 plan-1 H3A2 0.020
W37 plan-1 C1A 0.020
W37 plan-1 H2A 0.020
W37 plan-2 C3C 0.020
W37 plan-2 C4C 0.020
W37 plan-2 N2C 0.020
W37 plan-2 H30 0.020
W37 plan-2 C1C 0.020
W37 plan-2 C4P 0.020
W37 plan-2 H40 0.020
W37 plan-2 C8P 0.020
W37 plan-2 C1D 0.020
W37 plan-2 C8C 0.020
W37 plan-2 C5C 0.020
W37 plan-2 C6C 0.020
W37 plan-2 H5C 0.020
W37 plan-2 C7C 0.020
W37 plan-2 O 0.020
W37 plan-2 H7C 0.020
W37 plan-2 H7P 0.020
W37 plan-3 C1D 0.020
W37 plan-3 C1C 0.020
W37 plan-3 C2D 0.020
W37 plan-3 C6D 0.020
W37 plan-3 C3D 0.020
W37 plan-3 C4D 0.020
W37 plan-3 C5D 0.020
W37 plan-3 H6D 0.020
W37 plan-3 H5D 0.020
W37 plan-3 BR29 0.020
W37 plan-3 H3D 0.020
W37 plan-3 H2D 0.020
# ------------------------------------------------------
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