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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
MRX MRX '5-bromo-3-(pyrrolidin-1-ylsulfonyl)-' non-polymer 35 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MRX
#
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
MRX O17 O OS 0.000 0.000 0.000 0.000
MRX S10 S ST 0.000 -1.250 0.598 0.313
MRX O16 O OS 0.000 -1.472 1.366 1.489
MRX N11 N N 0.000 -1.632 1.580 -0.965
MRX C12 C CH2 0.000 -1.120 1.439 -2.340
MRX H121 H H 0.000 -1.024 0.390 -2.630
MRX H122 H H 0.000 -0.159 1.940 -2.467
MRX C13 C CH2 0.000 -2.187 2.127 -3.231
MRX H131 H H 0.000 -3.056 1.497 -3.428
MRX H132 H H 0.000 -1.785 2.497 -4.176
MRX C14 C CH2 0.000 -2.606 3.327 -2.340
MRX H141 H H 0.000 -3.624 3.666 -2.545
MRX H142 H H 0.000 -1.919 4.171 -2.422
MRX C15 C CH2 0.000 -2.534 2.740 -0.915
MRX H152 H H 0.000 -3.524 2.420 -0.582
MRX H151 H H 0.000 -2.139 3.480 -0.216
MRX C7 C CR5 0.000 -2.434 -0.707 0.341
MRX C8 C CR5 0.000 -2.402 -1.833 -0.419
MRX C18 C C 0.000 -1.366 -2.164 -1.409
MRX O19 O O 0.000 -0.498 -1.355 -1.676
MRX N20 N NH2 0.000 -1.376 -3.367 -2.019
MRX H202 H H 0.000 -0.665 -3.600 -2.701
MRX H201 H H 0.000 -2.096 -4.045 -1.799
MRX N9 N NR15 0.000 -3.499 -2.616 -0.116
MRX HN9 H H 0.000 -3.725 -3.534 -0.548
MRX C2 C CR56 0.000 -3.591 -0.768 1.154
MRX C1 C CR16 0.000 -4.131 0.086 2.123
MRX H1 H H 0.000 -3.632 1.016 2.366
MRX C3 C CR56 0.000 -4.242 -1.981 0.853
MRX C4 C CR16 0.000 -5.420 -2.308 1.517
MRX H4 H H 0.000 -5.930 -3.236 1.291
MRX C5 C CR16 0.000 -5.936 -1.450 2.462
MRX H5 H H 0.000 -6.853 -1.707 2.976
MRX C6 C CR6 0.000 -5.289 -0.256 2.762
MRX BR BR BR 0.000 -6.015 0.899 4.070
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
MRX O17 n/a S10 START
MRX S10 O17 C7 .
MRX O16 S10 . .
MRX N11 S10 C12 .
MRX C12 N11 C13 .
MRX H121 C12 . .
MRX H122 C12 . .
MRX C13 C12 C14 .
MRX H131 C13 . .
MRX H132 C13 . .
MRX C14 C13 C15 .
MRX H141 C14 . .
MRX H142 C14 . .
MRX C15 C14 H151 .
MRX H152 C15 . .
MRX H151 C15 . .
MRX C7 S10 C2 .
MRX C8 C7 N9 .
MRX C18 C8 N20 .
MRX O19 C18 . .
MRX N20 C18 H201 .
MRX H202 N20 . .
MRX H201 N20 . .
MRX N9 C8 HN9 .
MRX HN9 N9 . .
MRX C2 C7 C3 .
MRX C1 C2 H1 .
MRX H1 C1 . .
MRX C3 C2 C4 .
MRX C4 C3 C5 .
MRX H4 C4 . .
MRX C5 C4 C6 .
MRX H5 C5 . .
MRX C6 C5 BR .
MRX BR C6 . END
MRX C6 C1 . ADD
MRX C3 N9 . ADD
MRX N11 C15 . 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
MRX O19 C18 double 1.220 0.020
MRX N20 C18 single 1.332 0.020
MRX C18 C8 single 1.490 0.020
MRX N9 C8 single 1.340 0.020
MRX C3 N9 single 1.340 0.020
MRX C4 C3 double 1.390 0.020
MRX C5 C4 single 1.390 0.020
MRX C8 C7 double 1.490 0.020
MRX C3 C2 single 1.490 0.020
MRX C6 C5 double 1.390 0.020
MRX C2 C7 single 1.490 0.020
MRX C7 S10 single 1.645 0.020
MRX C1 C2 double 1.390 0.020
MRX O16 S10 double 1.436 0.020
MRX C6 C1 single 1.390 0.020
MRX BR C6 single 1.890 0.020
MRX S10 O17 double 1.436 0.020
MRX N11 S10 single 1.520 0.020
MRX N11 C15 single 1.455 0.020
MRX C12 N11 single 1.455 0.020
MRX C15 C14 single 1.524 0.020
MRX C13 C12 single 1.524 0.020
MRX C14 C13 single 1.524 0.020
MRX H1 C1 single 1.083 0.020
MRX H5 C5 single 1.083 0.020
MRX H4 C4 single 1.083 0.020
MRX HN9 N9 single 1.040 0.020
MRX H201 N20 single 1.010 0.020
MRX H202 N20 single 1.010 0.020
MRX H151 C15 single 1.092 0.020
MRX H152 C15 single 1.092 0.020
MRX H141 C14 single 1.092 0.020
MRX H142 C14 single 1.092 0.020
MRX H131 C13 single 1.092 0.020
MRX H132 C13 single 1.092 0.020
MRX H121 C12 single 1.092 0.020
MRX H122 C12 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
MRX O17 S10 O16 109.500 3.000
MRX O17 S10 N11 109.500 3.000
MRX O17 S10 C7 109.500 3.000
MRX O16 S10 N11 109.500 3.000
MRX O16 S10 C7 109.500 3.000
MRX N11 S10 C7 109.500 3.000
MRX S10 N11 C12 120.000 3.000
MRX S10 N11 C15 120.000 3.000
MRX C12 N11 C15 120.000 3.000
MRX N11 C12 H121 109.470 3.000
MRX N11 C12 H122 109.470 3.000
MRX N11 C12 C13 105.000 3.000
MRX H121 C12 H122 107.900 3.000
MRX H121 C12 C13 109.470 3.000
MRX H122 C12 C13 109.470 3.000
MRX C12 C13 H131 109.470 3.000
MRX C12 C13 H132 109.470 3.000
MRX C12 C13 C14 111.000 3.000
MRX H131 C13 H132 107.900 3.000
MRX H131 C13 C14 109.470 3.000
MRX H132 C13 C14 109.470 3.000
MRX C13 C14 H141 109.470 3.000
MRX C13 C14 H142 109.470 3.000
MRX C13 C14 C15 111.000 3.000
MRX H141 C14 H142 107.900 3.000
MRX H141 C14 C15 109.470 3.000
MRX H142 C14 C15 109.470 3.000
MRX C14 C15 H152 109.470 3.000
MRX C14 C15 H151 109.470 3.000
MRX C14 C15 N11 105.000 3.000
MRX H152 C15 H151 107.900 3.000
MRX H152 C15 N11 109.470 3.000
MRX H151 C15 N11 109.470 3.000
MRX S10 C7 C8 108.000 3.000
MRX S10 C7 C2 108.000 3.000
MRX C8 C7 C2 108.000 3.000
MRX C7 C8 C18 117.000 3.000
MRX C7 C8 N9 108.000 3.000
MRX C18 C8 N9 126.000 3.000
MRX C8 C18 O19 120.500 3.000
MRX C8 C18 N20 120.000 3.000
MRX O19 C18 N20 123.000 3.000
MRX C18 N20 H202 120.000 3.000
MRX C18 N20 H201 120.000 3.000
MRX H202 N20 H201 120.000 3.000
MRX C8 N9 HN9 126.000 3.000
MRX C8 N9 C3 108.000 3.000
MRX HN9 N9 C3 126.000 3.000
MRX C7 C2 C1 126.000 3.000
MRX C7 C2 C3 108.000 3.000
MRX C1 C2 C3 120.000 3.000
MRX C2 C1 H1 120.000 3.000
MRX C2 C1 C6 120.000 3.000
MRX H1 C1 C6 120.000 3.000
MRX C2 C3 C4 120.000 3.000
MRX C2 C3 N9 108.000 3.000
MRX C4 C3 N9 132.000 3.000
MRX C3 C4 H4 120.000 3.000
MRX C3 C4 C5 120.000 3.000
MRX H4 C4 C5 120.000 3.000
MRX C4 C5 H5 120.000 3.000
MRX C4 C5 C6 120.000 3.000
MRX H5 C5 C6 120.000 3.000
MRX C5 C6 BR 120.000 3.000
MRX C5 C6 C1 120.000 3.000
MRX BR C6 C1 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
MRX var_1 O17 S10 N11 C12 23.202 20.000 1
MRX var_2 S10 N11 C15 C14 180.000 20.000 1
MRX var_3 S10 N11 C12 C13 150.000 20.000 1
MRX var_4 N11 C12 C13 C14 30.000 20.000 3
MRX var_5 C12 C13 C14 C15 -30.000 20.000 3
MRX var_6 C13 C14 C15 N11 30.000 20.000 3
MRX var_7 O17 S10 C7 C2 148.563 20.000 1
MRX CONST_1 S10 C7 C8 N9 180.000 0.000 0
MRX var_8 C7 C8 C18 N20 174.132 20.000 1
MRX CONST_2 C8 C18 N20 H201 0.000 0.000 0
MRX CONST_3 C7 C8 N9 C3 0.000 0.000 0
MRX CONST_4 S10 C7 C2 C3 180.000 0.000 0
MRX CONST_5 C7 C2 C1 C6 180.000 0.000 0
MRX CONST_6 C7 C2 C3 C4 180.000 0.000 0
MRX CONST_7 C2 C3 N9 C8 0.000 0.000 0
MRX CONST_8 C2 C3 C4 C5 0.000 0.000 0
MRX CONST_9 C3 C4 C5 C6 0.000 0.000 0
MRX CONST_10 C4 C5 C6 BR 180.000 0.000 0
MRX CONST_11 C5 C6 C1 C2 0.000 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
MRX chir_01 S10 C7 O16 O17 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
MRX plan-1 C6 0.020
MRX plan-1 BR 0.020
MRX plan-1 C1 0.020
MRX plan-1 C5 0.020
MRX plan-1 C4 0.020
MRX plan-1 C2 0.020
MRX plan-1 H1 0.020
MRX plan-1 H5 0.020
MRX plan-1 C3 0.020
MRX plan-1 H4 0.020
MRX plan-1 N9 0.020
MRX plan-1 C8 0.020
MRX plan-1 C7 0.020
MRX plan-1 HN9 0.020
MRX plan-1 C18 0.020
MRX plan-1 S10 0.020
MRX plan-2 C18 0.020
MRX plan-2 C8 0.020
MRX plan-2 N20 0.020
MRX plan-2 O19 0.020
MRX plan-2 H202 0.020
MRX plan-2 H201 0.020
MRX plan-3 N20 0.020
MRX plan-3 C18 0.020
MRX plan-3 H201 0.020
MRX plan-3 H202 0.020
MRX plan-4 N11 0.020
MRX plan-4 S10 0.020
MRX plan-4 C15 0.020
MRX plan-4 C12 0.020
# ------------------------------------------------------
|
