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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
R03 R03 'ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHY' non-polymer 59 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R03
#
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
R03 BR27 BR BR 0.000 0.000 0.000 0.000
R03 C4D C CR6 0.000 -1.730 -0.009 0.764
R03 C5D C CR16 0.000 -1.991 0.754 1.888
R03 H5D H H 0.000 -1.204 1.353 2.329
R03 C6D C CR16 0.000 -3.252 0.751 2.449
R03 H6D H H 0.000 -3.455 1.349 3.329
R03 C3D C CR16 0.000 -2.730 -0.780 0.196
R03 H3D H H 0.000 -2.521 -1.373 -0.686
R03 C2D C CR16 0.000 -3.993 -0.793 0.752
R03 H2D H H 0.000 -4.773 -1.402 0.312
R03 C1D C CR6 0.000 -4.263 -0.022 1.881
R03 C3C C CR5 0.000 -5.618 -0.029 2.480
R03 N2C N NRD5 0.000 -5.900 -0.038 3.760
R03 N1C N NR5 0.000 -7.286 -0.044 3.945
R03 C1E C CH3 0.000 -7.968 -0.055 5.241
R03 H1E3 H H 0.000 -7.367 0.441 5.956
R03 H1E2 H H 0.000 -8.897 0.442 5.151
R03 H1E1 H H 0.000 -8.128 -1.056 5.543
R03 C3P C CR56 0.000 -6.890 -0.028 1.747
R03 C7P C CR56 0.000 -7.905 -0.037 2.721
R03 C7C C CR16 0.000 -9.239 -0.032 2.320
R03 H7C H H 0.000 -10.030 -0.030 3.060
R03 C4C C CR16 0.000 -7.225 -0.019 0.391
R03 H4C H H 0.000 -6.445 -0.011 -0.361
R03 C5C C CR16 0.000 -8.535 -0.020 0.016
R03 H5C H H 0.000 -8.792 -0.013 -1.036
R03 C6C C CR6 0.000 -9.548 -0.030 0.975
R03 O O O2 0.000 -10.848 -0.032 0.581
R03 C6B C CH2 0.000 -10.848 -0.022 -0.847
R03 H6B1 H H 0.000 -10.330 -0.909 -1.217
R03 H6B2 H H 0.000 -10.335 0.874 -1.204
R03 C5B C CH2 0.000 -12.291 -0.022 -1.357
R03 H5B1 H H 0.000 -12.808 0.866 -0.986
R03 H5B2 H H 0.000 -12.803 -0.917 -0.998
R03 C4B C CH2 0.000 -12.291 -0.012 -2.887
R03 H4B1 H H 0.000 -11.773 -0.899 -3.256
R03 H4B2 H H 0.000 -11.777 0.883 -3.244
R03 C3B C CH2 0.000 -13.734 -0.012 -3.397
R03 H3B1 H H 0.000 -14.251 0.875 -3.026
R03 H3B2 H H 0.000 -14.246 -0.907 -3.038
R03 C2B C CH2 0.000 -13.734 -0.002 -4.926
R03 H2B1 H H 0.000 -13.216 -0.890 -5.295
R03 H2B2 H H 0.000 -13.220 0.893 -5.284
R03 C1B C CH2 0.000 -15.176 -0.003 -5.436
R03 H1B1 H H 0.000 -15.693 0.885 -5.066
R03 H1B2 H H 0.000 -15.689 -0.897 -5.076
R03 N1 N NT 0.000 -15.176 0.006 -6.905
R03 C1F C CH3 0.000 -14.613 1.299 -7.319
R03 H1F3 H H 0.000 -15.213 2.083 -6.937
R03 H1F2 H H 0.000 -13.628 1.391 -6.941
R03 H1F1 H H 0.000 -14.592 1.352 -8.376
R03 C1A C CH2 0.000 -16.584 0.005 -7.327
R03 H1A1 H H 0.000 -17.083 0.892 -6.932
R03 H1A2 H H 0.000 -17.078 -0.890 -6.944
R03 C2A C C1 0.000 -16.657 0.015 -8.833
R03 H2A H H 0.000 -16.219 0.828 -9.387
R03 C3A C C2 0.000 -17.251 -0.964 -9.466
R03 H3A2 H H 0.000 -17.686 -1.774 -8.910
R03 H3A1 H H 0.000 -17.301 -0.953 -10.540
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
R03 BR27 n/a C4D START
R03 C4D BR27 C3D .
R03 C5D C4D C6D .
R03 H5D C5D . .
R03 C6D C5D H6D .
R03 H6D C6D . .
R03 C3D C4D C2D .
R03 H3D C3D . .
R03 C2D C3D C1D .
R03 H2D C2D . .
R03 C1D C2D C3C .
R03 C3C C1D C3P .
R03 N2C C3C N1C .
R03 N1C N2C C1E .
R03 C1E N1C H1E1 .
R03 H1E3 C1E . .
R03 H1E2 C1E . .
R03 H1E1 C1E . .
R03 C3P C3C C4C .
R03 C7P C3P C7C .
R03 C7C C7P H7C .
R03 H7C C7C . .
R03 C4C C3P C5C .
R03 H4C C4C . .
R03 C5C C4C C6C .
R03 H5C C5C . .
R03 C6C C5C O .
R03 O C6C C6B .
R03 C6B O C5B .
R03 H6B1 C6B . .
R03 H6B2 C6B . .
R03 C5B C6B C4B .
R03 H5B1 C5B . .
R03 H5B2 C5B . .
R03 C4B C5B C3B .
R03 H4B1 C4B . .
R03 H4B2 C4B . .
R03 C3B C4B C2B .
R03 H3B1 C3B . .
R03 H3B2 C3B . .
R03 C2B C3B C1B .
R03 H2B1 C2B . .
R03 H2B2 C2B . .
R03 C1B C2B N1 .
R03 H1B1 C1B . .
R03 H1B2 C1B . .
R03 N1 C1B C1A .
R03 C1F N1 H1F1 .
R03 H1F3 C1F . .
R03 H1F2 C1F . .
R03 H1F1 C1F . .
R03 C1A N1 C2A .
R03 H1A1 C1A . .
R03 H1A2 C1A . .
R03 C2A C1A C3A .
R03 H2A C2A . .
R03 C3A C2A H3A1 .
R03 H3A2 C3A . .
R03 H3A1 C3A . END
R03 C6C C7C . ADD
R03 C7P N1C . ADD
R03 C1D C6D . 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
R03 C3A C2A double 1.320 0.020
R03 H3A1 C3A single 1.077 0.020
R03 H3A2 C3A single 1.077 0.020
R03 C2A C1A single 1.510 0.020
R03 H2A C2A single 1.077 0.020
R03 C1A N1 single 1.469 0.020
R03 H1A1 C1A single 1.092 0.020
R03 H1A2 C1A single 1.092 0.020
R03 N1 C1B single 1.469 0.020
R03 C1F N1 single 1.469 0.020
R03 C1B C2B single 1.524 0.020
R03 H1B1 C1B single 1.092 0.020
R03 H1B2 C1B single 1.092 0.020
R03 C2B C3B single 1.524 0.020
R03 H2B1 C2B single 1.092 0.020
R03 H2B2 C2B single 1.092 0.020
R03 C3B C4B single 1.524 0.020
R03 H3B1 C3B single 1.092 0.020
R03 H3B2 C3B single 1.092 0.020
R03 C4B C5B single 1.524 0.020
R03 H4B1 C4B single 1.092 0.020
R03 H4B2 C4B single 1.092 0.020
R03 C5B C6B single 1.524 0.020
R03 H5B1 C5B single 1.092 0.020
R03 H5B2 C5B single 1.092 0.020
R03 C6B O single 1.426 0.020
R03 H6B1 C6B single 1.092 0.020
R03 H6B2 C6B single 1.092 0.020
R03 O C6C single 1.370 0.020
R03 C6C C7C double 1.390 0.020
R03 C6C C5C single 1.390 0.020
R03 C7C C7P single 1.390 0.020
R03 H7C C7C single 1.083 0.020
R03 C7P N1C single 1.337 0.020
R03 C7P C3P double 1.490 0.020
R03 N1C N2C single 1.402 0.020
R03 C1E N1C single 1.485 0.020
R03 N2C C3C double 1.350 0.020
R03 C3P C3C single 1.490 0.020
R03 C3C C1D single 1.490 0.020
R03 C4C C3P single 1.390 0.020
R03 C5C C4C double 1.390 0.020
R03 H4C C4C single 1.083 0.020
R03 H5C C5C single 1.083 0.020
R03 C1D C6D double 1.390 0.020
R03 C1D C2D single 1.390 0.020
R03 C6D C5D single 1.390 0.020
R03 H6D C6D single 1.083 0.020
R03 C5D C4D double 1.390 0.020
R03 H5D C5D single 1.083 0.020
R03 C3D C4D single 1.390 0.020
R03 C4D BR27 single 1.890 0.020
R03 C2D C3D double 1.390 0.020
R03 H3D C3D single 1.083 0.020
R03 H2D C2D single 1.083 0.020
R03 H1E1 C1E single 1.059 0.020
R03 H1E2 C1E single 1.059 0.020
R03 H1E3 C1E single 1.059 0.020
R03 H1F1 C1F single 1.059 0.020
R03 H1F2 C1F single 1.059 0.020
R03 H1F3 C1F 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
R03 BR27 C4D C5D 120.000 3.000
R03 BR27 C4D C3D 120.000 3.000
R03 C5D C4D C3D 120.000 3.000
R03 C4D C5D H5D 120.000 3.000
R03 C4D C5D C6D 120.000 3.000
R03 H5D C5D C6D 120.000 3.000
R03 C5D C6D H6D 120.000 3.000
R03 C5D C6D C1D 120.000 3.000
R03 H6D C6D C1D 120.000 3.000
R03 C4D C3D H3D 120.000 3.000
R03 C4D C3D C2D 120.000 3.000
R03 H3D C3D C2D 120.000 3.000
R03 C3D C2D H2D 120.000 3.000
R03 C3D C2D C1D 120.000 3.000
R03 H2D C2D C1D 120.000 3.000
R03 C2D C1D C3C 120.000 3.000
R03 C2D C1D C6D 120.000 3.000
R03 C3C C1D C6D 120.000 3.000
R03 C1D C3C N2C 126.000 3.000
R03 C1D C3C C3P 126.000 3.000
R03 N2C C3C C3P 108.000 3.000
R03 C3C N2C N1C 108.000 3.000
R03 N2C N1C C1E 108.000 3.000
R03 N2C N1C C7P 108.000 3.000
R03 C1E N1C C7P 126.000 3.000
R03 N1C C1E H1E3 109.470 3.000
R03 N1C C1E H1E2 109.470 3.000
R03 N1C C1E H1E1 109.470 3.000
R03 H1E3 C1E H1E2 109.470 3.000
R03 H1E3 C1E H1E1 109.470 3.000
R03 H1E2 C1E H1E1 109.470 3.000
R03 C3C C3P C7P 108.000 3.000
R03 C3C C3P C4C 126.000 3.000
R03 C7P C3P C4C 120.000 3.000
R03 C3P C7P C7C 120.000 3.000
R03 C3P C7P N1C 108.000 3.000
R03 C7C C7P N1C 132.000 3.000
R03 C7P C7C H7C 120.000 3.000
R03 C7P C7C C6C 120.000 3.000
R03 H7C C7C C6C 120.000 3.000
R03 C3P C4C H4C 120.000 3.000
R03 C3P C4C C5C 120.000 3.000
R03 H4C C4C C5C 120.000 3.000
R03 C4C C5C H5C 120.000 3.000
R03 C4C C5C C6C 120.000 3.000
R03 H5C C5C C6C 120.000 3.000
R03 C5C C6C O 120.000 3.000
R03 C5C C6C C7C 120.000 3.000
R03 O C6C C7C 120.000 3.000
R03 C6C O C6B 120.000 3.000
R03 O C6B H6B1 109.470 3.000
R03 O C6B H6B2 109.470 3.000
R03 O C6B C5B 109.470 3.000
R03 H6B1 C6B H6B2 107.900 3.000
R03 H6B1 C6B C5B 109.470 3.000
R03 H6B2 C6B C5B 109.470 3.000
R03 C6B C5B H5B1 109.470 3.000
R03 C6B C5B H5B2 109.470 3.000
R03 C6B C5B C4B 111.000 3.000
R03 H5B1 C5B H5B2 107.900 3.000
R03 H5B1 C5B C4B 109.470 3.000
R03 H5B2 C5B C4B 109.470 3.000
R03 C5B C4B H4B1 109.470 3.000
R03 C5B C4B H4B2 109.470 3.000
R03 C5B C4B C3B 111.000 3.000
R03 H4B1 C4B H4B2 107.900 3.000
R03 H4B1 C4B C3B 109.470 3.000
R03 H4B2 C4B C3B 109.470 3.000
R03 C4B C3B H3B1 109.470 3.000
R03 C4B C3B H3B2 109.470 3.000
R03 C4B C3B C2B 111.000 3.000
R03 H3B1 C3B H3B2 107.900 3.000
R03 H3B1 C3B C2B 109.470 3.000
R03 H3B2 C3B C2B 109.470 3.000
R03 C3B C2B H2B1 109.470 3.000
R03 C3B C2B H2B2 109.470 3.000
R03 C3B C2B C1B 111.000 3.000
R03 H2B1 C2B H2B2 107.900 3.000
R03 H2B1 C2B C1B 109.470 3.000
R03 H2B2 C2B C1B 109.470 3.000
R03 C2B C1B H1B1 109.470 3.000
R03 C2B C1B H1B2 109.470 3.000
R03 C2B C1B N1 109.470 3.000
R03 H1B1 C1B H1B2 107.900 3.000
R03 H1B1 C1B N1 109.470 3.000
R03 H1B2 C1B N1 109.470 3.000
R03 C1B N1 C1F 109.470 3.000
R03 C1B N1 C1A 109.470 3.000
R03 C1F N1 C1A 109.470 3.000
R03 N1 C1F H1F3 109.470 3.000
R03 N1 C1F H1F2 109.470 3.000
R03 N1 C1F H1F1 109.470 3.000
R03 H1F3 C1F H1F2 109.470 3.000
R03 H1F3 C1F H1F1 109.470 3.000
R03 H1F2 C1F H1F1 109.470 3.000
R03 N1 C1A H1A1 109.470 3.000
R03 N1 C1A H1A2 109.470 3.000
R03 N1 C1A C2A 109.500 3.000
R03 H1A1 C1A H1A2 107.900 3.000
R03 H1A1 C1A C2A 109.470 3.000
R03 H1A2 C1A C2A 109.470 3.000
R03 C1A C2A H2A 120.000 3.000
R03 C1A C2A C3A 120.000 3.000
R03 H2A C2A C3A 120.000 3.000
R03 C2A C3A H3A2 120.000 3.000
R03 C2A C3A H3A1 120.000 3.000
R03 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
R03 CONST_1 BR27 C4D C5D C6D 180.000 0.000 0
R03 CONST_2 C4D C5D C6D C1D 0.000 0.000 0
R03 CONST_3 BR27 C4D C3D C2D 180.000 0.000 0
R03 CONST_4 C4D C3D C2D C1D 0.000 0.000 0
R03 CONST_5 C3D C2D C1D C3C 180.000 0.000 0
R03 CONST_6 C2D C1D C6D C5D 0.000 0.000 0
R03 var_1 C2D C1D C3C C3P -40.286 20.000 1
R03 CONST_7 C1D C3C N2C N1C 180.000 0.000 0
R03 CONST_8 C3C N2C N1C C1E 180.000 0.000 0
R03 var_2 N2C N1C C1E H1E1 -90.005 20.000 1
R03 CONST_9 C1D C3C C3P C4C 0.000 0.000 0
R03 CONST_10 C3C C3P C7P C7C 180.000 0.000 0
R03 CONST_11 C3P C7P N1C N2C 0.000 0.000 0
R03 CONST_12 C3P C7P C7C C6C 0.000 0.000 0
R03 CONST_13 C3C C3P C4C C5C 180.000 0.000 0
R03 CONST_14 C3P C4C C5C C6C 0.000 0.000 0
R03 CONST_15 C4C C5C C6C O 180.000 0.000 0
R03 CONST_16 C5C C6C C7C C7P 0.000 0.000 0
R03 var_3 C5C C6C O C6B 0.017 20.000 1
R03 var_4 C6C O C6B C5B -179.976 20.000 1
R03 var_5 O C6B C5B C4B -179.972 20.000 3
R03 var_6 C6B C5B C4B C3B 180.000 20.000 3
R03 var_7 C5B C4B C3B C2B 180.000 20.000 3
R03 var_8 C4B C3B C2B C1B -180.000 20.000 3
R03 var_9 C3B C2B C1B N1 -179.975 20.000 3
R03 var_10 C2B C1B N1 C1A 179.978 20.000 1
R03 var_11 C1B N1 C1F H1F1 -179.990 20.000 1
R03 var_12 C1B N1 C1A C2A 179.961 20.000 1
R03 var_13 N1 C1A C2A C3A 119.993 20.000 1
R03 CONST_17 C1A C2A C3A H3A1 179.965 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
R03 chir_01 N1 C1A C1B C1F 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
R03 plan-1 C3A 0.020
R03 plan-1 C2A 0.020
R03 plan-1 H3A1 0.020
R03 plan-1 H3A2 0.020
R03 plan-1 C1A 0.020
R03 plan-1 H2A 0.020
R03 plan-2 C6C 0.020
R03 plan-2 O 0.020
R03 plan-2 C7C 0.020
R03 plan-2 C5C 0.020
R03 plan-2 C4C 0.020
R03 plan-2 C7P 0.020
R03 plan-2 H7C 0.020
R03 plan-2 N1C 0.020
R03 plan-2 C3P 0.020
R03 plan-2 N2C 0.020
R03 plan-2 C3C 0.020
R03 plan-2 C1E 0.020
R03 plan-2 C1D 0.020
R03 plan-2 H4C 0.020
R03 plan-2 H5C 0.020
R03 plan-3 C1D 0.020
R03 plan-3 C3C 0.020
R03 plan-3 C6D 0.020
R03 plan-3 C2D 0.020
R03 plan-3 C5D 0.020
R03 plan-3 C4D 0.020
R03 plan-3 C3D 0.020
R03 plan-3 H6D 0.020
R03 plan-3 H5D 0.020
R03 plan-3 BR27 0.020
R03 plan-3 H3D 0.020
R03 plan-3 H2D 0.020
# ------------------------------------------------------
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