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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
JN5 JN5 '(2S)-1,3-benzothiazol-2-yl{2-[(2-pyr' non-polymer 43 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JN5
#
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
JN5 N1L N NS 0.000 0.000 0.000 0.000
JN5 C1K C CSP 0.000 -1.008 0.431 0.300
JN5 C1J C CH1 0.000 -2.313 0.989 0.688
JN5 H1J H H 0.000 -2.439 0.903 1.776
JN5 C1I C CR5 0.000 -2.378 2.440 0.288
JN5 S1H S S2 0.000 -2.219 3.002 -1.316
JN5 C1F C CR56 0.000 -2.423 4.667 -0.779
JN5 C1D C CR16 0.000 -2.432 5.872 -1.479
JN5 H1D H H 0.000 -2.301 5.875 -2.554
JN5 C1B C CR16 0.000 -2.608 7.058 -0.802
JN5 H1B H H 0.000 -2.617 7.995 -1.346
JN5 C1A C CR16 0.000 -2.776 7.054 0.576
JN5 H1A H H 0.000 -2.912 7.992 1.101
JN5 C1C C CR16 0.000 -2.770 5.886 1.275
JN5 H1C H H 0.000 -2.903 5.902 2.350
JN5 C1E C CR56 0.000 -2.591 4.656 0.610
JN5 N1G N NRD5 0.000 -2.555 3.406 1.108
JN5 C4 C CR6 0.000 -3.412 0.227 -0.007
JN5 N3 N NRD6 0.000 -4.567 0.014 0.601
JN5 C5 C CR16 0.000 -3.224 -0.260 -1.292
JN5 H5 H H 0.000 -2.289 -0.097 -1.814
JN5 C6 C CR16 0.000 -4.258 -0.959 -1.893
JN5 H6 H H 0.000 -4.142 -1.356 -2.894
JN5 N1 N NRD6 0.000 -5.388 -1.137 -1.229
JN5 C2 C CR6 0.000 -5.538 -0.656 -0.004
JN5 N1S N NH1 0.000 -6.733 -0.861 0.661
JN5 HN1S H H 0.000 -6.858 -0.502 1.597
JN5 C1T C CH2 0.000 -7.818 -1.599 0.009
JN5 H1T H H 0.000 -7.476 -2.606 -0.237
JN5 H1TA H H 0.000 -8.110 -1.080 -0.907
JN5 C1U C CH2 0.000 -9.018 -1.683 0.954
JN5 H1U H H 0.000 -9.358 -0.675 1.201
JN5 H1UA H H 0.000 -8.724 -2.200 1.870
JN5 C1V C CR6 0.000 -10.134 -2.441 0.283
JN5 C1W C CR16 0.000 -11.085 -1.771 -0.470
JN5 H1W H H 0.000 -11.041 -0.695 -0.588
JN5 C2A C CR16 0.000 -10.228 -3.814 0.419
JN5 H2A H H 0.000 -9.494 -4.344 1.012
JN5 N1Z N NRD6 0.000 -11.201 -4.485 -0.166
JN5 C1Y C CR16 0.000 -12.121 -3.880 -0.893
JN5 H1Y H H 0.000 -12.905 -4.464 -1.358
JN5 C1X C CR16 0.000 -12.094 -2.509 -1.069
JN5 H1X H H 0.000 -12.851 -2.018 -1.667
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
JN5 N1L n/a C1K START
JN5 C1K N1L C1J .
JN5 C1J C1K C4 .
JN5 H1J C1J . .
JN5 C1I C1J S1H .
JN5 S1H C1I C1F .
JN5 C1F S1H C1E .
JN5 C1D C1F C1B .
JN5 H1D C1D . .
JN5 C1B C1D C1A .
JN5 H1B C1B . .
JN5 C1A C1B C1C .
JN5 H1A C1A . .
JN5 C1C C1A H1C .
JN5 H1C C1C . .
JN5 C1E C1F N1G .
JN5 N1G C1E . .
JN5 C4 C1J C5 .
JN5 N3 C4 . .
JN5 C5 C4 C6 .
JN5 H5 C5 . .
JN5 C6 C5 N1 .
JN5 H6 C6 . .
JN5 N1 C6 C2 .
JN5 C2 N1 N1S .
JN5 N1S C2 C1T .
JN5 HN1S N1S . .
JN5 C1T N1S C1U .
JN5 H1T C1T . .
JN5 H1TA C1T . .
JN5 C1U C1T C1V .
JN5 H1U C1U . .
JN5 H1UA C1U . .
JN5 C1V C1U C2A .
JN5 C1W C1V H1W .
JN5 H1W C1W . .
JN5 C2A C1V N1Z .
JN5 H2A C2A . .
JN5 N1Z C2A C1Y .
JN5 C1Y N1Z C1X .
JN5 H1Y C1Y . .
JN5 C1X C1Y H1X .
JN5 H1X C1X . END
JN5 C1W C1X . ADD
JN5 C2 N3 . ADD
JN5 C1I N1G . ADD
JN5 C1E C1C . 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
JN5 C1W C1V double 1.390 0.020
JN5 C1W C1X single 1.390 0.020
JN5 H1W C1W single 1.083 0.020
JN5 C1X C1Y double 1.390 0.020
JN5 H1X C1X single 1.083 0.020
JN5 C1Y N1Z single 1.337 0.020
JN5 H1Y C1Y single 1.083 0.020
JN5 N1Z C2A double 1.337 0.020
JN5 C2A C1V single 1.390 0.020
JN5 H2A C2A single 1.083 0.020
JN5 C1V C1U single 1.511 0.020
JN5 C1U C1T single 1.524 0.020
JN5 H1U C1U single 1.092 0.020
JN5 H1UA C1U single 1.092 0.020
JN5 C1T N1S single 1.450 0.020
JN5 H1T C1T single 1.092 0.020
JN5 H1TA C1T single 1.092 0.020
JN5 N1S C2 single 1.350 0.020
JN5 HN1S N1S single 1.010 0.020
JN5 C2 N1 double 1.350 0.020
JN5 C2 N3 single 1.350 0.020
JN5 N3 C4 double 1.350 0.020
JN5 N1 C6 single 1.337 0.020
JN5 C6 C5 double 1.390 0.020
JN5 H6 C6 single 1.083 0.020
JN5 C5 C4 single 1.390 0.020
JN5 H5 C5 single 1.083 0.020
JN5 C4 C1J single 1.480 0.020
JN5 C1I C1J single 1.480 0.020
JN5 C1J C1K single 1.470 0.020
JN5 H1J C1J single 1.099 0.020
JN5 C1K N1L triple 1.158 0.020
JN5 S1H C1I single 1.745 0.020
JN5 C1I N1G double 1.350 0.020
JN5 N1G C1E single 1.350 0.020
JN5 C1E C1F double 1.490 0.020
JN5 C1E C1C single 1.390 0.020
JN5 C1C C1A double 1.390 0.020
JN5 H1C C1C single 1.083 0.020
JN5 C1A C1B single 1.390 0.020
JN5 H1A C1A single 1.083 0.020
JN5 C1B C1D double 1.390 0.020
JN5 H1B C1B single 1.083 0.020
JN5 C1D C1F single 1.390 0.020
JN5 H1D C1D single 1.083 0.020
JN5 C1F S1H single 1.695 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
JN5 N1L C1K C1J 180.000 3.000
JN5 C1K C1J H1J 109.500 3.000
JN5 C1K C1J C1I 109.500 3.000
JN5 C1K C1J C4 109.500 3.000
JN5 H1J C1J C1I 109.470 3.000
JN5 H1J C1J C4 109.470 3.000
JN5 C1I C1J C4 109.500 3.000
JN5 C1J C1I S1H 108.000 3.000
JN5 C1J C1I N1G 126.000 3.000
JN5 S1H C1I N1G 108.000 3.000
JN5 C1I S1H C1F 90.816 3.000
JN5 S1H C1F C1D 120.000 3.000
JN5 S1H C1F C1E 120.000 3.000
JN5 C1D C1F C1E 120.000 3.000
JN5 C1F C1D H1D 120.000 3.000
JN5 C1F C1D C1B 120.000 3.000
JN5 H1D C1D C1B 120.000 3.000
JN5 C1D C1B H1B 120.000 3.000
JN5 C1D C1B C1A 120.000 3.000
JN5 H1B C1B C1A 120.000 3.000
JN5 C1B C1A H1A 120.000 3.000
JN5 C1B C1A C1C 120.000 3.000
JN5 H1A C1A C1C 120.000 3.000
JN5 C1A C1C H1C 120.000 3.000
JN5 C1A C1C C1E 120.000 3.000
JN5 H1C C1C C1E 120.000 3.000
JN5 C1F C1E N1G 108.000 3.000
JN5 C1F C1E C1C 120.000 3.000
JN5 N1G C1E C1C 132.000 3.000
JN5 C1E N1G C1I 108.000 3.000
JN5 C1J C4 N3 120.000 3.000
JN5 C1J C4 C5 120.000 3.000
JN5 N3 C4 C5 120.000 3.000
JN5 C4 N3 C2 120.000 3.000
JN5 C4 C5 H5 120.000 3.000
JN5 C4 C5 C6 120.000 3.000
JN5 H5 C5 C6 120.000 3.000
JN5 C5 C6 H6 120.000 3.000
JN5 C5 C6 N1 120.000 3.000
JN5 H6 C6 N1 120.000 3.000
JN5 C6 N1 C2 120.000 3.000
JN5 N1 C2 N1S 120.000 3.000
JN5 N1 C2 N3 120.000 3.000
JN5 N1S C2 N3 120.000 3.000
JN5 C2 N1S HN1S 120.000 3.000
JN5 C2 N1S C1T 120.000 3.000
JN5 HN1S N1S C1T 118.500 3.000
JN5 N1S C1T H1T 109.470 3.000
JN5 N1S C1T H1TA 109.470 3.000
JN5 N1S C1T C1U 112.000 3.000
JN5 H1T C1T H1TA 107.900 3.000
JN5 H1T C1T C1U 109.470 3.000
JN5 H1TA C1T C1U 109.470 3.000
JN5 C1T C1U H1U 109.470 3.000
JN5 C1T C1U H1UA 109.470 3.000
JN5 C1T C1U C1V 109.470 3.000
JN5 H1U C1U H1UA 107.900 3.000
JN5 H1U C1U C1V 109.470 3.000
JN5 H1UA C1U C1V 109.470 3.000
JN5 C1U C1V C1W 120.000 3.000
JN5 C1U C1V C2A 120.000 3.000
JN5 C1W C1V C2A 120.000 3.000
JN5 C1V C1W H1W 120.000 3.000
JN5 C1V C1W C1X 120.000 3.000
JN5 H1W C1W C1X 120.000 3.000
JN5 C1V C2A H2A 120.000 3.000
JN5 C1V C2A N1Z 120.000 3.000
JN5 H2A C2A N1Z 120.000 3.000
JN5 C2A N1Z C1Y 120.000 3.000
JN5 N1Z C1Y H1Y 120.000 3.000
JN5 N1Z C1Y C1X 120.000 3.000
JN5 H1Y C1Y C1X 120.000 3.000
JN5 C1Y C1X H1X 120.000 3.000
JN5 C1Y C1X C1W 120.000 3.000
JN5 H1X C1X C1W 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
JN5 var_1 N1L C1K C1J C4 -0.390 20.000 1
JN5 var_2 C1K C1J C1I S1H 59.725 20.000 1
JN5 CONST_1 C1J C1I N1G C1E 180.000 0.000 0
JN5 CONST_2 C1J C1I S1H C1F 180.000 0.000 0
JN5 CONST_3 C1I S1H C1F C1E 0.000 0.000 0
JN5 CONST_4 S1H C1F C1D C1B 180.000 0.000 0
JN5 CONST_5 C1F C1D C1B C1A 0.000 0.000 0
JN5 CONST_6 C1D C1B C1A C1C 0.000 0.000 0
JN5 CONST_7 C1B C1A C1C C1E 0.000 0.000 0
JN5 CONST_8 S1H C1F C1E N1G 0.000 0.000 0
JN5 CONST_9 C1F C1E C1C C1A 0.000 0.000 0
JN5 CONST_10 C1F C1E N1G C1I 0.000 0.000 0
JN5 var_3 C1K C1J C4 C5 -34.996 20.000 1
JN5 CONST_11 C1J C4 N3 C2 180.000 0.000 0
JN5 CONST_12 C1J C4 C5 C6 180.000 0.000 0
JN5 CONST_13 C4 C5 C6 N1 0.000 0.000 0
JN5 CONST_14 C5 C6 N1 C2 0.000 0.000 0
JN5 CONST_15 C6 N1 C2 N1S 180.000 0.000 0
JN5 CONST_16 N1 C2 N3 C4 0.000 0.000 0
JN5 var_4 N1 C2 N1S C1T -0.192 20.000 1
JN5 var_5 C2 N1S C1T C1U 179.979 20.000 3
JN5 var_6 N1S C1T C1U C1V 179.982 20.000 3
JN5 var_7 C1T C1U C1V C2A 90.004 20.000 2
JN5 CONST_17 C1U C1V C1W C1X 180.000 0.000 0
JN5 CONST_18 C1V C1W C1X C1Y 0.000 0.000 0
JN5 CONST_19 C1U C1V C2A N1Z 180.000 0.000 0
JN5 CONST_20 C1V C2A N1Z C1Y 0.000 0.000 0
JN5 CONST_21 C2A N1Z C1Y C1X 0.000 0.000 0
JN5 CONST_22 N1Z C1Y C1X C1W 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
JN5 chir_01 C1J C4 C1K C1I 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
JN5 plan-1 C1W 0.020
JN5 plan-1 C1X 0.020
JN5 plan-1 C1V 0.020
JN5 plan-1 H1W 0.020
JN5 plan-1 C1Y 0.020
JN5 plan-1 N1Z 0.020
JN5 plan-1 C2A 0.020
JN5 plan-1 H1X 0.020
JN5 plan-1 H1Y 0.020
JN5 plan-1 H2A 0.020
JN5 plan-1 C1U 0.020
JN5 plan-2 N1S 0.020
JN5 plan-2 C1T 0.020
JN5 plan-2 C2 0.020
JN5 plan-2 HN1S 0.020
JN5 plan-3 C2 0.020
JN5 plan-3 N1S 0.020
JN5 plan-3 N3 0.020
JN5 plan-3 N1 0.020
JN5 plan-3 C6 0.020
JN5 plan-3 C5 0.020
JN5 plan-3 C4 0.020
JN5 plan-3 H6 0.020
JN5 plan-3 H5 0.020
JN5 plan-3 C1J 0.020
JN5 plan-3 HN1S 0.020
JN5 plan-4 C1I 0.020
JN5 plan-4 C1J 0.020
JN5 plan-4 N1G 0.020
JN5 plan-4 S1H 0.020
JN5 plan-4 C1E 0.020
JN5 plan-4 C1C 0.020
JN5 plan-4 C1F 0.020
JN5 plan-4 C1A 0.020
JN5 plan-4 C1B 0.020
JN5 plan-4 C1D 0.020
JN5 plan-4 H1C 0.020
JN5 plan-4 H1A 0.020
JN5 plan-4 H1B 0.020
JN5 plan-4 H1D 0.020
# ------------------------------------------------------
|
