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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
R56 R56 '"5-OXO-6-PHENYLMETHANESULFONYLAMINO-' non-polymer 59 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R56
#
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
R56 O40 O O 0.000 0.000 0.000 0.000
R56 C39 C C 0.000 -0.153 -1.170 -0.281
R56 N41 N NH1 0.000 0.589 -2.112 0.335
R56 HN H H 0.000 0.463 -3.086 0.101
R56 C43 C CH2 0.000 1.577 -1.724 1.344
R56 H431 H H 0.000 1.075 -1.204 2.163
R56 H432 H H 0.000 2.316 -1.060 0.891
R56 C46 C CH2 0.000 2.275 -2.974 1.883
R56 H461 H H 0.000 2.776 -3.493 1.062
R56 H462 H H 0.000 1.535 -3.638 2.333
R56 C49 C CH2 0.000 3.307 -2.568 2.936
R56 H491 H H 0.000 2.804 -2.049 3.755
R56 H492 H H 0.000 4.046 -1.904 2.484
R56 N52 N NH1 0.000 3.975 -3.765 3.453
R56 HN2 H H 0.000 3.721 -4.677 3.101
R56 C54 C C 0.000 4.949 -3.647 4.417
R56 N58 N N 0.000 5.277 -2.472 4.871
R56 HN8 H H 0.000 4.847 -1.678 4.540
R56 N55 N NH2 0.000 5.575 -4.771 4.901
R56 HN52 H H 0.000 5.328 -5.696 4.555
R56 HN51 H H 0.000 6.298 -4.698 5.615
R56 C37 C CH1 0.000 -1.169 -1.569 -1.319
R56 H37 H H 0.000 -1.899 -2.245 -0.852
R56 N24 N N 0.000 -1.872 -0.366 -1.772
R56 C22 C C 0.000 -3.034 0.090 -1.230
R56 O23 O O 0.000 -3.398 -0.350 -0.161
R56 C34 C CH2 0.000 -0.444 -2.333 -2.449
R56 H341 H H 0.000 -0.896 -3.301 -2.674
R56 H342 H H 0.000 0.624 -2.466 -2.263
R56 S33 S S2 0.000 -0.683 -1.193 -3.880
R56 C25 C CH1 0.000 -1.180 0.291 -2.903
R56 H25 H H 0.000 -0.308 0.871 -2.568
R56 C27 C CH2 0.000 -2.142 1.134 -3.722
R56 H271 H H 0.000 -2.797 0.475 -4.295
R56 H272 H H 0.000 -1.571 1.764 -4.407
R56 C30 C CH2 0.000 -2.983 2.014 -2.798
R56 H301 H H 0.000 -3.610 2.676 -3.400
R56 H302 H H 0.000 -2.324 2.614 -2.167
R56 C20 C CH1 0.000 -3.869 1.132 -1.919
R56 H20 H H 0.000 -4.371 1.755 -1.166
R56 N18 N NH1 0.000 -4.876 0.472 -2.753
R56 HNI H H 0.000 -4.588 -0.139 -3.504
R56 S15 S ST 0.000 -6.486 0.728 -2.465
R56 O16 O OS 0.000 -7.114 0.005 -3.514
R56 O17 O OS 0.000 -6.626 0.353 -1.102
R56 C12 C CH2 0.000 -6.666 2.519 -2.687
R56 H121 H H 0.000 -6.374 2.790 -3.704
R56 H122 H H 0.000 -6.024 3.040 -1.974
R56 C7 C CR6 0.000 -8.102 2.912 -2.454
R56 C5 C CR16 0.000 -8.526 3.260 -1.185
R56 H5 H H 0.000 -7.826 3.250 -0.358
R56 C3 C CR16 0.000 -9.844 3.621 -0.972
R56 H3 H H 0.000 -10.176 3.893 0.023
R56 C8 C CR16 0.000 -8.994 2.930 -3.510
R56 H8 H H 0.000 -8.660 2.665 -4.505
R56 C10 C CR16 0.000 -10.312 3.288 -3.295
R56 H10 H H 0.000 -11.012 3.297 -4.121
R56 C1 C CR16 0.000 -10.737 3.634 -2.026
R56 H1 H H 0.000 -11.769 3.916 -1.859
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
R56 O40 n/a C39 START
R56 C39 O40 C37 .
R56 N41 C39 C43 .
R56 HN N41 . .
R56 C43 N41 C46 .
R56 H431 C43 . .
R56 H432 C43 . .
R56 C46 C43 C49 .
R56 H461 C46 . .
R56 H462 C46 . .
R56 C49 C46 N52 .
R56 H491 C49 . .
R56 H492 C49 . .
R56 N52 C49 C54 .
R56 HN2 N52 . .
R56 C54 N52 N55 .
R56 N58 C54 HN8 .
R56 HN8 N58 . .
R56 N55 C54 HN51 .
R56 HN52 N55 . .
R56 HN51 N55 . .
R56 C37 C39 C34 .
R56 H37 C37 . .
R56 N24 C37 C22 .
R56 C22 N24 O23 .
R56 O23 C22 . .
R56 C34 C37 S33 .
R56 H341 C34 . .
R56 H342 C34 . .
R56 S33 C34 C25 .
R56 C25 S33 C27 .
R56 H25 C25 . .
R56 C27 C25 C30 .
R56 H271 C27 . .
R56 H272 C27 . .
R56 C30 C27 C20 .
R56 H301 C30 . .
R56 H302 C30 . .
R56 C20 C30 N18 .
R56 H20 C20 . .
R56 N18 C20 S15 .
R56 HNI N18 . .
R56 S15 N18 C12 .
R56 O16 S15 . .
R56 O17 S15 . .
R56 C12 S15 C7 .
R56 H121 C12 . .
R56 H122 C12 . .
R56 C7 C12 C8 .
R56 C5 C7 C3 .
R56 H5 C5 . .
R56 C3 C5 H3 .
R56 H3 C3 . .
R56 C8 C7 C10 .
R56 H8 C8 . .
R56 C10 C8 C1 .
R56 H10 C10 . .
R56 C1 C10 H1 .
R56 H1 C1 . END
R56 C1 C3 . ADD
R56 C20 C22 . ADD
R56 N24 C25 . 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
R56 C1 C3 double 1.390 0.020
R56 C1 C10 single 1.390 0.020
R56 H1 C1 single 1.083 0.020
R56 C3 C5 single 1.390 0.020
R56 H3 C3 single 1.083 0.020
R56 C5 C7 double 1.390 0.020
R56 H5 C5 single 1.083 0.020
R56 C8 C7 single 1.390 0.020
R56 C7 C12 single 1.511 0.020
R56 C10 C8 double 1.390 0.020
R56 H8 C8 single 1.083 0.020
R56 H10 C10 single 1.083 0.020
R56 C12 S15 single 1.662 0.020
R56 H121 C12 single 1.092 0.020
R56 H122 C12 single 1.092 0.020
R56 O16 S15 double 1.436 0.020
R56 O17 S15 double 1.436 0.020
R56 S15 N18 single 1.600 0.020
R56 N18 C20 single 1.450 0.020
R56 HNI N18 single 1.010 0.020
R56 C20 C22 single 1.500 0.020
R56 C20 C30 single 1.524 0.020
R56 H20 C20 single 1.099 0.020
R56 O23 C22 double 1.220 0.020
R56 C22 N24 single 1.330 0.020
R56 N24 C25 single 1.455 0.020
R56 N24 C37 single 1.455 0.020
R56 C27 C25 single 1.524 0.020
R56 C25 S33 single 1.765 0.020
R56 H25 C25 single 1.099 0.020
R56 C30 C27 single 1.524 0.020
R56 H271 C27 single 1.092 0.020
R56 H272 C27 single 1.092 0.020
R56 H301 C30 single 1.092 0.020
R56 H302 C30 single 1.092 0.020
R56 S33 C34 single 1.762 0.020
R56 C34 C37 single 1.524 0.020
R56 H341 C34 single 1.092 0.020
R56 H342 C34 single 1.092 0.020
R56 C37 C39 single 1.500 0.020
R56 H37 C37 single 1.099 0.020
R56 C39 O40 double 1.220 0.020
R56 N41 C39 single 1.330 0.020
R56 C43 N41 single 1.450 0.020
R56 HN N41 single 1.010 0.020
R56 C46 C43 single 1.524 0.020
R56 H431 C43 single 1.092 0.020
R56 H432 C43 single 1.092 0.020
R56 C49 C46 single 1.524 0.020
R56 H461 C46 single 1.092 0.020
R56 H462 C46 single 1.092 0.020
R56 N52 C49 single 1.450 0.020
R56 H491 C49 single 1.092 0.020
R56 H492 C49 single 1.092 0.020
R56 C54 N52 single 1.330 0.020
R56 HN2 N52 single 1.010 0.020
R56 N55 C54 single 1.332 0.020
R56 N58 C54 double 1.260 0.020
R56 HN51 N55 single 1.010 0.020
R56 HN52 N55 single 1.010 0.020
R56 HN8 N58 single 0.954 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
R56 O40 C39 N41 123.000 3.000
R56 O40 C39 C37 120.500 3.000
R56 N41 C39 C37 116.500 3.000
R56 C39 N41 HN 120.000 3.000
R56 C39 N41 C43 121.500 3.000
R56 HN N41 C43 118.500 3.000
R56 N41 C43 H431 109.470 3.000
R56 N41 C43 H432 109.470 3.000
R56 N41 C43 C46 112.000 3.000
R56 H431 C43 H432 107.900 3.000
R56 H431 C43 C46 109.470 3.000
R56 H432 C43 C46 109.470 3.000
R56 C43 C46 H461 109.470 3.000
R56 C43 C46 H462 109.470 3.000
R56 C43 C46 C49 111.000 3.000
R56 H461 C46 H462 107.900 3.000
R56 H461 C46 C49 109.470 3.000
R56 H462 C46 C49 109.470 3.000
R56 C46 C49 H491 109.470 3.000
R56 C46 C49 H492 109.470 3.000
R56 C46 C49 N52 112.000 3.000
R56 H491 C49 H492 107.900 3.000
R56 H491 C49 N52 109.470 3.000
R56 H492 C49 N52 109.470 3.000
R56 C49 N52 HN2 118.500 3.000
R56 C49 N52 C54 121.500 3.000
R56 HN2 N52 C54 120.000 3.000
R56 N52 C54 N58 120.000 3.000
R56 N52 C54 N55 120.000 3.000
R56 N58 C54 N55 120.000 3.000
R56 C54 N58 HN8 120.000 3.000
R56 C54 N55 HN52 120.000 3.000
R56 C54 N55 HN51 120.000 3.000
R56 HN52 N55 HN51 120.000 3.000
R56 C39 C37 H37 108.810 3.000
R56 C39 C37 N24 111.600 3.000
R56 C39 C37 C34 109.470 3.000
R56 H37 C37 N24 109.470 3.000
R56 H37 C37 C34 108.340 3.000
R56 N24 C37 C34 105.000 3.000
R56 C37 N24 C22 121.000 3.000
R56 C37 N24 C25 120.000 3.000
R56 C22 N24 C25 121.000 3.000
R56 N24 C22 O23 123.000 3.000
R56 N24 C22 C20 116.500 3.000
R56 O23 C22 C20 120.500 3.000
R56 C37 C34 H341 109.470 3.000
R56 C37 C34 H342 109.470 3.000
R56 C37 C34 S33 109.500 3.000
R56 H341 C34 H342 107.900 3.000
R56 H341 C34 S33 109.500 3.000
R56 H342 C34 S33 109.500 3.000
R56 C34 S33 C25 96.962 3.000
R56 S33 C25 H25 109.500 3.000
R56 S33 C25 C27 109.500 3.000
R56 S33 C25 N24 109.500 3.000
R56 H25 C25 C27 108.340 3.000
R56 H25 C25 N24 109.470 3.000
R56 C27 C25 N24 105.000 3.000
R56 C25 C27 H271 109.470 3.000
R56 C25 C27 H272 109.470 3.000
R56 C25 C27 C30 111.000 3.000
R56 H271 C27 H272 107.900 3.000
R56 H271 C27 C30 109.470 3.000
R56 H272 C27 C30 109.470 3.000
R56 C27 C30 H301 109.470 3.000
R56 C27 C30 H302 109.470 3.000
R56 C27 C30 C20 111.000 3.000
R56 H301 C30 H302 107.900 3.000
R56 H301 C30 C20 109.470 3.000
R56 H302 C30 C20 109.470 3.000
R56 C30 C20 H20 108.340 3.000
R56 C30 C20 N18 110.000 3.000
R56 C30 C20 C22 109.470 3.000
R56 H20 C20 N18 108.550 3.000
R56 H20 C20 C22 108.810 3.000
R56 N18 C20 C22 111.600 3.000
R56 C20 N18 HNI 118.500 3.000
R56 C20 N18 S15 120.000 3.000
R56 HNI N18 S15 120.000 3.000
R56 N18 S15 O16 109.500 3.000
R56 N18 S15 O17 109.500 3.000
R56 N18 S15 C12 109.500 3.000
R56 O16 S15 O17 109.500 3.000
R56 O16 S15 C12 109.500 3.000
R56 O17 S15 C12 109.500 3.000
R56 S15 C12 H121 109.500 3.000
R56 S15 C12 H122 109.500 3.000
R56 S15 C12 C7 109.500 3.000
R56 H121 C12 H122 107.900 3.000
R56 H121 C12 C7 109.470 3.000
R56 H122 C12 C7 109.470 3.000
R56 C12 C7 C5 120.000 3.000
R56 C12 C7 C8 120.000 3.000
R56 C5 C7 C8 120.000 3.000
R56 C7 C5 H5 120.000 3.000
R56 C7 C5 C3 120.000 3.000
R56 H5 C5 C3 120.000 3.000
R56 C5 C3 H3 120.000 3.000
R56 C5 C3 C1 120.000 3.000
R56 H3 C3 C1 120.000 3.000
R56 C7 C8 H8 120.000 3.000
R56 C7 C8 C10 120.000 3.000
R56 H8 C8 C10 120.000 3.000
R56 C8 C10 H10 120.000 3.000
R56 C8 C10 C1 120.000 3.000
R56 H10 C10 C1 120.000 3.000
R56 C10 C1 H1 120.000 3.000
R56 C10 C1 C3 120.000 3.000
R56 H1 C1 C3 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
R56 CONST_1 O40 C39 N41 C43 0.000 0.000 0
R56 var_1 C39 N41 C43 C46 179.995 20.000 3
R56 var_2 N41 C43 C46 C49 -179.970 20.000 3
R56 var_3 C43 C46 C49 N52 179.993 20.000 3
R56 var_4 C46 C49 N52 C54 179.989 20.000 3
R56 CONST_2 C49 N52 C54 N55 180.000 0.000 0
R56 CONST_3 N52 C54 N58 HN8 0.000 0.000 0
R56 CONST_4 N52 C54 N55 HN51 180.000 0.000 0
R56 var_5 O40 C39 C37 C34 121.457 20.000 3
R56 var_6 C39 C37 N24 C22 -90.000 20.000 3
R56 var_7 C37 N24 C25 S33 30.000 20.000 3
R56 CONST_5 C37 N24 C22 O23 0.000 0.000 0
R56 var_8 C39 C37 C34 S33 -120.000 20.000 3
R56 var_9 C37 C34 S33 C25 30.000 20.000 1
R56 var_10 C34 S33 C25 C27 -150.000 20.000 1
R56 var_11 S33 C25 C27 C30 150.000 20.000 3
R56 var_12 C25 C27 C30 C20 -60.000 20.000 3
R56 var_13 C27 C30 C20 N18 -60.000 20.000 3
R56 var_14 C30 C20 C22 N24 -30.000 20.000 3
R56 var_15 C30 C20 N18 S15 -120.031 20.000 3
R56 var_16 C20 N18 S15 C12 60.075 20.000 1
R56 var_17 N18 S15 C12 C7 -179.983 20.000 1
R56 var_18 S15 C12 C7 C8 -90.289 20.000 2
R56 CONST_6 C12 C7 C5 C3 180.000 0.000 0
R56 CONST_7 C7 C5 C3 C1 0.000 0.000 0
R56 CONST_8 C12 C7 C8 C10 180.000 0.000 0
R56 CONST_9 C7 C8 C10 C1 0.000 0.000 0
R56 CONST_10 C8 C10 C1 C3 0.000 0.000 0
R56 CONST_11 C10 C1 C3 C5 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
R56 chir_01 S15 C12 O16 O17 positiv
R56 chir_02 C20 N18 C22 C30 negativ
R56 chir_03 C25 N24 C27 S33 positiv
R56 chir_04 C37 N24 C34 C39 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
R56 plan-1 C1 0.020
R56 plan-1 C3 0.020
R56 plan-1 C10 0.020
R56 plan-1 H1 0.020
R56 plan-1 C5 0.020
R56 plan-1 C7 0.020
R56 plan-1 C8 0.020
R56 plan-1 H3 0.020
R56 plan-1 H5 0.020
R56 plan-1 C12 0.020
R56 plan-1 H8 0.020
R56 plan-1 H10 0.020
R56 plan-2 N18 0.020
R56 plan-2 S15 0.020
R56 plan-2 C20 0.020
R56 plan-2 HNI 0.020
R56 plan-3 C22 0.020
R56 plan-3 C20 0.020
R56 plan-3 O23 0.020
R56 plan-3 N24 0.020
R56 plan-4 N24 0.020
R56 plan-4 C22 0.020
R56 plan-4 C25 0.020
R56 plan-4 C37 0.020
R56 plan-5 C39 0.020
R56 plan-5 C37 0.020
R56 plan-5 O40 0.020
R56 plan-5 N41 0.020
R56 plan-5 HN 0.020
R56 plan-6 N41 0.020
R56 plan-6 C39 0.020
R56 plan-6 C43 0.020
R56 plan-6 HN 0.020
R56 plan-7 N52 0.020
R56 plan-7 C49 0.020
R56 plan-7 C54 0.020
R56 plan-7 HN2 0.020
R56 plan-8 C54 0.020
R56 plan-8 N52 0.020
R56 plan-8 N55 0.020
R56 plan-8 N58 0.020
R56 plan-8 HN8 0.020
R56 plan-8 HN2 0.020
R56 plan-8 HN52 0.020
R56 plan-8 HN51 0.020
R56 plan-9 N55 0.020
R56 plan-9 C54 0.020
R56 plan-9 HN51 0.020
R56 plan-9 HN52 0.020
# ------------------------------------------------------
|
