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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
R17 R17 'ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFU' non-polymer 48 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R17
#
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
R17 BR25 BR BR 0.000 0.000 0.000 0.000
R17 C4D C CR6 0.000 -1.825 0.119 0.481
R17 C3D C CR16 0.000 -2.300 -0.595 1.567
R17 H3D H H 0.000 -1.626 -1.221 2.139
R17 C2D C CR16 0.000 -3.631 -0.511 1.922
R17 H2D H H 0.000 -4.001 -1.070 2.772
R17 C5D C CR16 0.000 -2.681 0.921 -0.253
R17 H5D H H 0.000 -2.303 1.482 -1.099
R17 C6D C CR16 0.000 -4.015 1.009 0.091
R17 H6D H H 0.000 -4.685 1.630 -0.490
R17 C1D C CR6 0.000 -4.496 0.296 1.186
R17 C3C C CR5 0.000 -5.927 0.389 1.564
R17 C2C C CR15 0.000 -6.433 0.821 2.741
R17 H2C H H 0.000 -5.843 1.164 3.582
R17 O1C O O2 0.000 -7.775 0.763 2.713
R17 C3P C CR56 0.000 -7.091 0.030 0.732
R17 C7P C CR56 0.000 -8.216 0.295 1.528
R17 C7C C CR16 0.000 -9.484 0.058 1.011
R17 H7C H H 0.000 -10.362 0.263 1.611
R17 C4C C CR16 0.000 -7.245 -0.467 -0.559
R17 H4C H H 0.000 -6.374 -0.668 -1.171
R17 C5C C CR16 0.000 -8.498 -0.700 -1.052
R17 H5C H H 0.000 -8.618 -1.089 -2.056
R17 C6C C CR6 0.000 -9.620 -0.441 -0.271
R17 O5B O O2 0.000 -10.860 -0.677 -0.773
R17 C4B C CH2 0.000 -10.680 -1.177 -2.099
R17 H4B1 H H 0.000 -10.093 -2.097 -2.065
R17 H4B2 H H 0.000 -10.153 -0.433 -2.700
R17 C3B C C1 0.000 -12.026 -1.461 -2.716
R17 H3B H H 0.000 -12.690 -2.173 -2.256
R17 C2B C C1 0.000 -12.389 -0.840 -3.811
R17 H2B H H 0.000 -11.725 -0.127 -4.270
R17 C1B C CH2 0.000 -13.734 -1.124 -4.428
R17 H1B1 H H 0.000 -14.260 -1.869 -3.827
R17 H1B2 H H 0.000 -13.596 -1.507 -5.441
R17 N1 N NT 0.000 -14.522 0.115 -4.474
R17 C1E C CH3 0.000 -13.839 1.014 -5.414
R17 H1E3 H H 0.000 -13.700 0.518 -6.339
R17 H1E2 H H 0.000 -14.428 1.882 -5.563
R17 H1E1 H H 0.000 -12.897 1.291 -5.016
R17 C1A C CH2 0.000 -15.814 -0.228 -5.083
R17 H1A1 H H 0.000 -16.313 -0.985 -4.473
R17 H1A2 H H 0.000 -15.648 -0.624 -6.087
R17 C2A C C1 0.000 -16.677 1.003 -5.162
R17 H2A H H 0.000 -16.946 1.531 -4.262
R17 C3A C C2 0.000 -17.100 1.433 -6.325
R17 H3A2 H H 0.000 -16.831 0.904 -7.221
R17 H3A1 H H 0.000 -17.715 2.314 -6.377
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
R17 BR25 n/a C4D START
R17 C4D BR25 C5D .
R17 C3D C4D C2D .
R17 H3D C3D . .
R17 C2D C3D H2D .
R17 H2D C2D . .
R17 C5D C4D C6D .
R17 H5D C5D . .
R17 C6D C5D C1D .
R17 H6D C6D . .
R17 C1D C6D C3C .
R17 C3C C1D C3P .
R17 C2C C3C O1C .
R17 H2C C2C . .
R17 O1C C2C . .
R17 C3P C3C C4C .
R17 C7P C3P C7C .
R17 C7C C7P H7C .
R17 H7C C7C . .
R17 C4C C3P C5C .
R17 H4C C4C . .
R17 C5C C4C C6C .
R17 H5C C5C . .
R17 C6C C5C O5B .
R17 O5B C6C C4B .
R17 C4B O5B C3B .
R17 H4B1 C4B . .
R17 H4B2 C4B . .
R17 C3B C4B C2B .
R17 H3B C3B . .
R17 C2B C3B C1B .
R17 H2B C2B . .
R17 C1B C2B N1 .
R17 H1B1 C1B . .
R17 H1B2 C1B . .
R17 N1 C1B C1A .
R17 C1E N1 H1E1 .
R17 H1E3 C1E . .
R17 H1E2 C1E . .
R17 H1E1 C1E . .
R17 C1A N1 C2A .
R17 H1A1 C1A . .
R17 H1A2 C1A . .
R17 C2A C1A C3A .
R17 H2A C2A . .
R17 C3A C2A H3A1 .
R17 H3A2 C3A . .
R17 H3A1 C3A . END
R17 C6C C7C . ADD
R17 C7P O1C . ADD
R17 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
R17 C3A C2A double 1.320 0.020
R17 H3A1 C3A single 1.077 0.020
R17 H3A2 C3A single 1.077 0.020
R17 C2A C1A single 1.510 0.020
R17 H2A C2A single 1.077 0.020
R17 C1A N1 single 1.469 0.020
R17 H1A1 C1A single 1.092 0.020
R17 H1A2 C1A single 1.092 0.020
R17 N1 C1B single 1.469 0.020
R17 C1E N1 single 1.469 0.020
R17 C1B C2B single 1.510 0.020
R17 H1B1 C1B single 1.092 0.020
R17 H1B2 C1B single 1.092 0.020
R17 C2B C3B double 1.330 0.020
R17 H2B C2B single 1.077 0.020
R17 C3B C4B single 1.510 0.020
R17 H3B C3B single 1.077 0.020
R17 C4B O5B single 1.426 0.020
R17 H4B1 C4B single 1.092 0.020
R17 H4B2 C4B single 1.092 0.020
R17 O5B C6C single 1.370 0.020
R17 C6C C7C double 1.390 0.020
R17 C6C C5C single 1.390 0.020
R17 C7C C7P single 1.390 0.020
R17 H7C C7C single 1.083 0.020
R17 C7P O1C single 1.329 0.020
R17 C7P C3P double 1.490 0.020
R17 O1C C2C single 1.380 0.020
R17 C2C C3C double 1.387 0.020
R17 H2C C2C single 1.083 0.020
R17 C3P C3C single 1.490 0.020
R17 C3C C1D single 1.490 0.020
R17 C4C C3P single 1.390 0.020
R17 C5C C4C double 1.390 0.020
R17 H4C C4C single 1.083 0.020
R17 H5C C5C single 1.083 0.020
R17 C1D C2D double 1.390 0.020
R17 C1D C6D single 1.390 0.020
R17 C2D C3D single 1.390 0.020
R17 H2D C2D single 1.083 0.020
R17 C3D C4D double 1.390 0.020
R17 H3D C3D single 1.083 0.020
R17 C5D C4D single 1.390 0.020
R17 C4D BR25 single 1.890 0.020
R17 C6D C5D double 1.390 0.020
R17 H5D C5D single 1.083 0.020
R17 H6D C6D single 1.083 0.020
R17 H1E1 C1E single 1.059 0.020
R17 H1E2 C1E single 1.059 0.020
R17 H1E3 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
R17 BR25 C4D C3D 120.000 3.000
R17 BR25 C4D C5D 120.000 3.000
R17 C3D C4D C5D 120.000 3.000
R17 C4D C3D H3D 120.000 3.000
R17 C4D C3D C2D 120.000 3.000
R17 H3D C3D C2D 120.000 3.000
R17 C3D C2D H2D 120.000 3.000
R17 C3D C2D C1D 120.000 3.000
R17 H2D C2D C1D 120.000 3.000
R17 C4D C5D H5D 120.000 3.000
R17 C4D C5D C6D 120.000 3.000
R17 H5D C5D C6D 120.000 3.000
R17 C5D C6D H6D 120.000 3.000
R17 C5D C6D C1D 120.000 3.000
R17 H6D C6D C1D 120.000 3.000
R17 C6D C1D C3C 120.000 3.000
R17 C6D C1D C2D 120.000 3.000
R17 C3C C1D C2D 120.000 3.000
R17 C1D C3C C2C 126.000 3.000
R17 C1D C3C C3P 126.000 3.000
R17 C2C C3C C3P 108.000 3.000
R17 C3C C2C H2C 126.000 3.000
R17 C3C C2C O1C 108.000 3.000
R17 H2C C2C O1C 126.000 3.000
R17 C2C O1C C7P 120.000 3.000
R17 C3C C3P C7P 108.000 3.000
R17 C3C C3P C4C 126.000 3.000
R17 C7P C3P C4C 120.000 3.000
R17 C3P C7P C7C 120.000 3.000
R17 C3P C7P O1C 120.000 3.000
R17 C7C C7P O1C 120.000 3.000
R17 C7P C7C H7C 120.000 3.000
R17 C7P C7C C6C 120.000 3.000
R17 H7C C7C C6C 120.000 3.000
R17 C3P C4C H4C 120.000 3.000
R17 C3P C4C C5C 120.000 3.000
R17 H4C C4C C5C 120.000 3.000
R17 C4C C5C H5C 120.000 3.000
R17 C4C C5C C6C 120.000 3.000
R17 H5C C5C C6C 120.000 3.000
R17 C5C C6C O5B 120.000 3.000
R17 C5C C6C C7C 120.000 3.000
R17 O5B C6C C7C 120.000 3.000
R17 C6C O5B C4B 120.000 3.000
R17 O5B C4B H4B1 109.470 3.000
R17 O5B C4B H4B2 109.470 3.000
R17 O5B C4B C3B 109.500 3.000
R17 H4B1 C4B H4B2 107.900 3.000
R17 H4B1 C4B C3B 109.470 3.000
R17 H4B2 C4B C3B 109.470 3.000
R17 C4B C3B H3B 120.000 3.000
R17 C4B C3B C2B 120.000 3.000
R17 H3B C3B C2B 120.000 3.000
R17 C3B C2B H2B 120.000 3.000
R17 C3B C2B C1B 120.000 3.000
R17 H2B C2B C1B 120.000 3.000
R17 C2B C1B H1B1 109.470 3.000
R17 C2B C1B H1B2 109.470 3.000
R17 C2B C1B N1 109.500 3.000
R17 H1B1 C1B H1B2 107.900 3.000
R17 H1B1 C1B N1 109.470 3.000
R17 H1B2 C1B N1 109.470 3.000
R17 C1B N1 C1E 109.470 3.000
R17 C1B N1 C1A 109.470 3.000
R17 C1E N1 C1A 109.470 3.000
R17 N1 C1E H1E3 109.470 3.000
R17 N1 C1E H1E2 109.470 3.000
R17 N1 C1E H1E1 109.470 3.000
R17 H1E3 C1E H1E2 109.470 3.000
R17 H1E3 C1E H1E1 109.470 3.000
R17 H1E2 C1E H1E1 109.470 3.000
R17 N1 C1A H1A1 109.470 3.000
R17 N1 C1A H1A2 109.470 3.000
R17 N1 C1A C2A 109.500 3.000
R17 H1A1 C1A H1A2 107.900 3.000
R17 H1A1 C1A C2A 109.470 3.000
R17 H1A2 C1A C2A 109.470 3.000
R17 C1A C2A H2A 120.000 3.000
R17 C1A C2A C3A 120.000 3.000
R17 H2A C2A C3A 120.000 3.000
R17 C2A C3A H3A2 120.000 3.000
R17 C2A C3A H3A1 120.000 3.000
R17 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
R17 CONST_1 BR25 C4D C3D C2D 180.000 0.000 0
R17 CONST_2 C4D C3D C2D C1D 0.000 0.000 0
R17 CONST_3 BR25 C4D C5D C6D 180.000 0.000 0
R17 CONST_4 C4D C5D C6D C1D 0.000 0.000 0
R17 CONST_5 C5D C6D C1D C3C 180.000 0.000 0
R17 CONST_6 C6D C1D C2D C3D 0.000 0.000 0
R17 var_1 C6D C1D C3C C3P 59.690 20.000 1
R17 CONST_7 C1D C3C C2C O1C 180.000 0.000 0
R17 CONST_8 C3C C2C O1C C7P 0.000 0.000 0
R17 CONST_9 C1D C3C C3P C4C 0.000 0.000 0
R17 CONST_10 C3C C3P C7P C7C 180.000 0.000 0
R17 CONST_11 C3P C7P O1C C2C 0.000 0.000 0
R17 CONST_12 C3P C7P C7C C6C 0.000 0.000 0
R17 CONST_13 C3C C3P C4C C5C 180.000 0.000 0
R17 CONST_14 C3P C4C C5C C6C 0.000 0.000 0
R17 CONST_15 C4C C5C C6C O5B 180.000 0.000 0
R17 CONST_16 C5C C6C C7C C7P 0.000 0.000 0
R17 var_2 C5C C6C O5B C4B -0.060 20.000 1
R17 var_3 C6C O5B C4B C3B -179.989 20.000 1
R17 var_4 O5B C4B C3B C2B 120.083 20.000 1
R17 CONST_17 C4B C3B C2B C1B 179.971 0.000 0
R17 var_5 C3B C2B C1B N1 119.949 20.000 1
R17 var_6 C2B C1B N1 C1A -179.998 20.000 1
R17 var_7 C1B N1 C1E H1E1 -66.224 20.000 1
R17 var_8 C1B N1 C1A C2A -179.982 20.000 1
R17 var_9 N1 C1A C2A C3A 119.996 20.000 1
R17 CONST_18 C1A C2A C3A H3A1 -179.942 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
R17 chir_01 N1 C1A C1B C1E 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
R17 plan-1 C3A 0.020
R17 plan-1 C2A 0.020
R17 plan-1 H3A1 0.020
R17 plan-1 H3A2 0.020
R17 plan-1 C1A 0.020
R17 plan-1 H2A 0.020
R17 plan-2 C2B 0.020
R17 plan-2 C1B 0.020
R17 plan-2 C3B 0.020
R17 plan-2 H2B 0.020
R17 plan-2 C4B 0.020
R17 plan-2 H3B 0.020
R17 plan-3 C6C 0.020
R17 plan-3 O5B 0.020
R17 plan-3 C7C 0.020
R17 plan-3 C5C 0.020
R17 plan-3 C4C 0.020
R17 plan-3 C7P 0.020
R17 plan-3 H7C 0.020
R17 plan-3 O1C 0.020
R17 plan-3 C3P 0.020
R17 plan-3 C2C 0.020
R17 plan-3 C3C 0.020
R17 plan-3 H2C 0.020
R17 plan-3 C1D 0.020
R17 plan-3 H4C 0.020
R17 plan-3 H5C 0.020
R17 plan-4 C1D 0.020
R17 plan-4 C3C 0.020
R17 plan-4 C2D 0.020
R17 plan-4 C6D 0.020
R17 plan-4 C3D 0.020
R17 plan-4 C4D 0.020
R17 plan-4 C5D 0.020
R17 plan-4 H2D 0.020
R17 plan-4 H3D 0.020
R17 plan-4 BR25 0.020
R17 plan-4 H5D 0.020
R17 plan-4 H6D 0.020
# ------------------------------------------------------
|
