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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
JS4 JS4 '. ' non-polymer 106 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JS4
#
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
JS4 O44 O OH1 0.000 0.000 0.000 0.000
JS4 H1 H H 0.000 0.671 -0.684 -0.131
JS4 C44 C CH1 0.000 -0.781 0.133 -1.189
JS4 H44 H H 0.000 -0.129 0.413 -2.028
JS4 C34 C CH1 0.000 -1.476 -1.198 -1.501
JS4 H34 H H 0.000 -0.730 -2.004 -1.534
JS4 O34 O OH1 0.000 -2.141 -1.107 -2.762
JS4 H2 H H 0.000 -1.494 -0.912 -3.453
JS4 C24 C CH1 0.000 -2.498 -1.487 -0.394
JS4 H24 H H 0.000 -3.085 -2.377 -0.660
JS4 N24 N NH2 0.000 -1.795 -1.722 0.874
JS4 H242 H H 0.000 -0.783 -1.678 0.914
JS4 H241 H H 0.000 -2.316 -1.930 1.717
JS4 C54 C CH1 0.000 -1.845 1.215 -0.985
JS4 H54 H H 0.000 -2.458 1.301 -1.893
JS4 C64 C CH2 0.000 -1.158 2.553 -0.706
JS4 H641 H H 0.000 -0.519 2.817 -1.551
JS4 H642 H H 0.000 -0.550 2.469 0.196
JS4 N64 N NH2 0.000 -2.177 3.595 -0.516
JS4 H22 H H 0.000 -3.162 3.366 -0.579
JS4 H21A H H 0.000 -1.902 4.551 -0.321
JS4 O54 O O2 0.000 -2.678 0.869 0.120
JS4 C14 C CH1 0.000 -3.431 -0.283 -0.251
JS4 H14 H H 0.000 -3.936 -0.096 -1.209
JS4 O33 O O2 0.000 -4.408 -0.557 0.755
JS4 C33 C CH1 0.000 -5.409 0.457 0.647
JS4 H33 H H 0.000 -4.997 1.355 0.164
JS4 C23 C CH1 0.000 -6.632 -0.067 -0.138
JS4 H23 H H 0.000 -6.828 0.568 -1.014
JS4 O23 O O2 0.000 -6.426 -1.423 -0.539
JS4 C63 C CH2 0.000 -7.186 -1.620 -1.733
JS4 H631 H H 0.000 -6.838 -0.930 -2.504
JS4 H632 H H 0.000 -8.242 -1.432 -1.528
JS4 C73 C CH2 0.000 -7.008 -3.061 -2.219
JS4 H731 H H 0.000 -5.944 -3.274 -2.340
JS4 H732 H H 0.000 -7.516 -3.186 -3.177
JS4 N73 N NH1 0.000 -7.585 -3.985 -1.233
JS4 H73 H H 0.000 -8.035 -3.735 -0.363
JS4 C83 C CH2 0.000 -7.382 -5.342 -1.756
JS4 H831 H H 0.000 -6.313 -5.526 -1.883
JS4 H832 H H 0.000 -7.884 -5.438 -2.721
JS4 C15 C CH2 0.000 -7.964 -6.360 -0.773
JS4 H151 H H 0.000 -9.032 -6.174 -0.646
JS4 H152 H H 0.000 -7.461 -6.262 0.191
JS4 C25 C CH2 0.000 -7.752 -7.774 -1.319
JS4 H11A H H 0.000 -6.683 -7.959 -1.447
JS4 H12A H H 0.000 -8.254 -7.870 -2.284
JS4 N25 N NH2 0.000 -8.310 -8.751 -0.375
JS4 H252 H H 0.000 -7.700 -9.393 0.116
JS4 H251 H H 0.000 -9.309 -8.790 -0.209
JS4 C43 C CH1 0.000 -5.982 0.806 2.042
JS4 H43 H H 0.000 -5.844 -0.037 2.734
JS4 C53 C CH2 0.000 -5.312 2.065 2.594
JS4 H531 H H 0.000 -5.504 2.903 1.922
JS4 H532 H H 0.000 -4.236 1.900 2.671
JS4 O53 O OH1 0.000 -5.844 2.358 3.888
JS4 H53 H H 0.000 -5.421 3.154 4.237
JS4 O43 O O2 0.000 -7.389 1.043 1.814
JS4 C13 C CH1 0.000 -7.798 0.028 0.871
JS4 H13 H H 0.000 -7.940 -0.935 1.383
JS4 O52 O O2 0.000 -9.000 0.419 0.207
JS4 C52 C CH1 0.000 -10.046 0.367 1.180
JS4 H52 H H 0.000 -9.632 0.582 2.175
JS4 C62 C CH1 0.000 -10.675 -1.027 1.179
JS4 H62 H H 0.000 -11.090 -1.241 0.185
JS4 O62 O OH1 0.000 -9.678 -1.999 1.500
JS4 H3 H H 0.000 -10.076 -2.880 1.500
JS4 C12 C CH1 0.000 -11.794 -1.082 2.222
JS4 H12 H H 0.000 -11.379 -0.867 3.217
JS4 N12 N NH2 0.000 -12.398 -2.421 2.222
JS4 H122 H H 0.000 -12.057 -3.137 1.591
JS4 H121 H H 0.000 -13.160 -2.639 2.854
JS4 C42 C CH1 0.000 -11.114 1.408 0.837
JS4 H42 H H 0.000 -11.529 1.193 -0.158
JS4 C32 C CH1 0.000 -12.232 1.354 1.878
JS4 H32 H H 0.000 -11.817 1.569 2.873
JS4 N32 N NH2 0.000 -13.258 2.354 1.549
JS4 H322 H H 0.000 -13.102 3.019 0.801
JS4 H321 H H 0.000 -14.127 2.385 2.069
JS4 C22 C CH2 0.000 -12.862 -0.041 1.879
JS4 H222 H H 0.000 -13.275 -0.254 0.891
JS4 H221 H H 0.000 -13.661 -0.079 2.622
JS4 O11 O O2 0.000 -10.527 2.711 0.836
JS4 C11 C CH1 0.000 -10.093 2.969 -0.501
JS4 H11 H H 0.000 -9.562 2.088 -0.889
JS4 O51 O O2 0.000 -11.227 3.239 -1.323
JS4 C51 C CH1 0.000 -11.985 4.268 -0.689
JS4 H51 H H 0.000 -12.190 3.983 0.352
JS4 C61 C CH2 0.000 -13.307 4.459 -1.434
JS4 H611 H H 0.000 -13.104 4.667 -2.486
JS4 H612 H H 0.000 -13.853 5.297 -0.996
JS4 O61 O OH1 0.000 -14.091 3.270 -1.325
JS4 H61 H H 0.000 -14.927 3.391 -1.796
JS4 C41 C CH1 0.000 -11.196 5.579 -0.711
JS4 H41 H H 0.000 -10.970 5.855 -1.750
JS4 O41 O OH1 0.000 -11.971 6.614 -0.099
JS4 H4 H H 0.000 -12.798 6.727 -0.586
JS4 C31 C CH1 0.000 -9.888 5.389 0.066
JS4 H31 H H 0.000 -10.111 5.217 1.129
JS4 O31 O OH1 0.000 -9.075 6.556 -0.070
JS4 H5 H H 0.000 -9.550 7.321 0.282
JS4 C21 C CH1 0.000 -9.151 4.175 -0.508
JS4 H21 H H 0.000 -8.836 4.390 -1.538
JS4 N21 N NH2 0.000 -7.971 3.881 0.317
JS4 H212 H H 0.000 -7.758 4.452 1.126
JS4 H211 H H 0.000 -7.363 3.105 0.082
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
JS4 O44 n/a C44 START
JS4 H1 O44 . .
JS4 C44 O44 C54 .
JS4 H44 C44 . .
JS4 C34 C44 C24 .
JS4 H34 C34 . .
JS4 O34 C34 H2 .
JS4 H2 O34 . .
JS4 C24 C34 N24 .
JS4 H24 C24 . .
JS4 N24 C24 H241 .
JS4 H242 N24 . .
JS4 H241 N24 . .
JS4 C54 C44 O54 .
JS4 H54 C54 . .
JS4 C64 C54 N64 .
JS4 H641 C64 . .
JS4 H642 C64 . .
JS4 N64 C64 H21A .
JS4 H22 N64 . .
JS4 H21A N64 . .
JS4 O54 C54 C14 .
JS4 C14 O54 O33 .
JS4 H14 C14 . .
JS4 O33 C14 C33 .
JS4 C33 O33 C43 .
JS4 H33 C33 . .
JS4 C23 C33 O23 .
JS4 H23 C23 . .
JS4 O23 C23 C63 .
JS4 C63 O23 C73 .
JS4 H631 C63 . .
JS4 H632 C63 . .
JS4 C73 C63 N73 .
JS4 H731 C73 . .
JS4 H732 C73 . .
JS4 N73 C73 C83 .
JS4 H73 N73 . .
JS4 C83 N73 C15 .
JS4 H831 C83 . .
JS4 H832 C83 . .
JS4 C15 C83 C25 .
JS4 H151 C15 . .
JS4 H152 C15 . .
JS4 C25 C15 N25 .
JS4 H11A C25 . .
JS4 H12A C25 . .
JS4 N25 C25 H251 .
JS4 H252 N25 . .
JS4 H251 N25 . .
JS4 C43 C33 O43 .
JS4 H43 C43 . .
JS4 C53 C43 O53 .
JS4 H531 C53 . .
JS4 H532 C53 . .
JS4 O53 C53 H53 .
JS4 H53 O53 . .
JS4 O43 C43 C13 .
JS4 C13 O43 O52 .
JS4 H13 C13 . .
JS4 O52 C13 C52 .
JS4 C52 O52 C42 .
JS4 H52 C52 . .
JS4 C62 C52 C12 .
JS4 H62 C62 . .
JS4 O62 C62 H3 .
JS4 H3 O62 . .
JS4 C12 C62 N12 .
JS4 H12 C12 . .
JS4 N12 C12 H121 .
JS4 H122 N12 . .
JS4 H121 N12 . .
JS4 C42 C52 O11 .
JS4 H42 C42 . .
JS4 C32 C42 C22 .
JS4 H32 C32 . .
JS4 N32 C32 H321 .
JS4 H322 N32 . .
JS4 H321 N32 . .
JS4 C22 C32 H221 .
JS4 H222 C22 . .
JS4 H221 C22 . .
JS4 O11 C42 C11 .
JS4 C11 O11 O51 .
JS4 H11 C11 . .
JS4 O51 C11 C51 .
JS4 C51 O51 C41 .
JS4 H51 C51 . .
JS4 C61 C51 O61 .
JS4 H611 C61 . .
JS4 H612 C61 . .
JS4 O61 C61 H61 .
JS4 H61 O61 . .
JS4 C41 C51 C31 .
JS4 H41 C41 . .
JS4 O41 C41 H4 .
JS4 H4 O41 . .
JS4 C31 C41 C21 .
JS4 H31 C31 . .
JS4 O31 C31 H5 .
JS4 H5 O31 . .
JS4 C21 C31 N21 .
JS4 H21 C21 . .
JS4 N21 C21 H211 .
JS4 H212 N21 . .
JS4 H211 N21 . END
JS4 C11 C21 . ADD
JS4 C12 C22 . ADD
JS4 C13 C23 . ADD
JS4 C14 C24 . 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
JS4 C11 O11 single 1.426 0.020
JS4 C11 C21 single 1.524 0.020
JS4 O51 C11 single 1.426 0.020
JS4 H11 C11 single 1.099 0.020
JS4 O11 C42 single 1.426 0.020
JS4 N21 C21 single 1.450 0.020
JS4 C21 C31 single 1.524 0.020
JS4 H21 C21 single 1.099 0.020
JS4 H211 N21 single 1.010 0.020
JS4 H212 N21 single 1.010 0.020
JS4 O31 C31 single 1.432 0.020
JS4 C31 C41 single 1.524 0.020
JS4 H31 C31 single 1.099 0.020
JS4 H5 O31 single 0.967 0.020
JS4 O41 C41 single 1.432 0.020
JS4 C41 C51 single 1.524 0.020
JS4 H41 C41 single 1.099 0.020
JS4 H4 O41 single 0.967 0.020
JS4 C51 O51 single 1.426 0.020
JS4 C61 C51 single 1.524 0.020
JS4 H51 C51 single 1.099 0.020
JS4 O61 C61 single 1.432 0.020
JS4 H611 C61 single 1.092 0.020
JS4 H612 C61 single 1.092 0.020
JS4 H61 O61 single 0.967 0.020
JS4 N12 C12 single 1.450 0.020
JS4 C12 C22 single 1.524 0.020
JS4 C12 C62 single 1.524 0.020
JS4 H12 C12 single 1.099 0.020
JS4 H121 N12 single 1.010 0.020
JS4 H122 N12 single 1.010 0.020
JS4 C22 C32 single 1.524 0.020
JS4 H221 C22 single 1.092 0.020
JS4 H222 C22 single 1.092 0.020
JS4 N32 C32 single 1.450 0.020
JS4 C32 C42 single 1.524 0.020
JS4 H32 C32 single 1.099 0.020
JS4 H321 N32 single 1.010 0.020
JS4 H322 N32 single 1.010 0.020
JS4 C42 C52 single 1.524 0.020
JS4 H42 C42 single 1.099 0.020
JS4 C52 O52 single 1.426 0.020
JS4 C62 C52 single 1.524 0.020
JS4 H52 C52 single 1.099 0.020
JS4 O52 C13 single 1.426 0.020
JS4 O62 C62 single 1.432 0.020
JS4 H62 C62 single 1.099 0.020
JS4 H3 O62 single 0.967 0.020
JS4 C13 C23 single 1.524 0.020
JS4 C13 O43 single 1.426 0.020
JS4 H13 C13 single 1.099 0.020
JS4 O23 C23 single 1.426 0.020
JS4 C23 C33 single 1.524 0.020
JS4 H23 C23 single 1.099 0.020
JS4 C63 O23 single 1.426 0.020
JS4 C43 C33 single 1.524 0.020
JS4 C33 O33 single 1.426 0.020
JS4 H33 C33 single 1.099 0.020
JS4 O43 C43 single 1.426 0.020
JS4 C53 C43 single 1.524 0.020
JS4 H43 C43 single 1.099 0.020
JS4 O53 C53 single 1.432 0.020
JS4 H531 C53 single 1.092 0.020
JS4 H532 C53 single 1.092 0.020
JS4 O33 C14 single 1.426 0.020
JS4 H53 O53 single 0.967 0.020
JS4 C73 C63 single 1.524 0.020
JS4 H631 C63 single 1.092 0.020
JS4 H632 C63 single 1.092 0.020
JS4 N73 C73 single 1.450 0.020
JS4 H731 C73 single 1.092 0.020
JS4 H732 C73 single 1.092 0.020
JS4 C83 N73 single 1.450 0.020
JS4 H73 N73 single 1.010 0.020
JS4 C15 C83 single 1.524 0.020
JS4 H831 C83 single 1.092 0.020
JS4 H832 C83 single 1.092 0.020
JS4 C25 C15 single 1.524 0.020
JS4 H151 C15 single 1.092 0.020
JS4 H152 C15 single 1.092 0.020
JS4 N25 C25 single 1.450 0.020
JS4 H11A C25 single 1.092 0.020
JS4 H12A C25 single 1.092 0.020
JS4 H251 N25 single 1.010 0.020
JS4 H252 N25 single 1.010 0.020
JS4 C14 C24 single 1.524 0.020
JS4 C14 O54 single 1.426 0.020
JS4 H14 C14 single 1.099 0.020
JS4 N24 C24 single 1.450 0.020
JS4 C24 C34 single 1.524 0.020
JS4 H24 C24 single 1.099 0.020
JS4 H241 N24 single 1.010 0.020
JS4 H242 N24 single 1.010 0.020
JS4 O34 C34 single 1.432 0.020
JS4 C34 C44 single 1.524 0.020
JS4 H34 C34 single 1.099 0.020
JS4 H2 O34 single 0.967 0.020
JS4 C44 O44 single 1.432 0.020
JS4 C54 C44 single 1.524 0.020
JS4 H44 C44 single 1.099 0.020
JS4 H1 O44 single 0.967 0.020
JS4 O54 C54 single 1.426 0.020
JS4 C64 C54 single 1.524 0.020
JS4 H54 C54 single 1.099 0.020
JS4 N64 C64 single 1.450 0.020
JS4 H641 C64 single 1.092 0.020
JS4 H642 C64 single 1.092 0.020
JS4 H21A N64 single 1.010 0.020
JS4 H22 N64 single 1.010 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
JS4 H1 O44 C44 109.470 3.000
JS4 O44 C44 H44 109.470 3.000
JS4 O44 C44 C34 109.470 3.000
JS4 O44 C44 C54 109.470 3.000
JS4 H44 C44 C34 108.340 3.000
JS4 H44 C44 C54 108.340 3.000
JS4 C34 C44 C54 111.000 3.000
JS4 C44 C34 H34 108.340 3.000
JS4 C44 C34 O34 109.470 3.000
JS4 C44 C34 C24 111.000 3.000
JS4 H34 C34 O34 109.470 3.000
JS4 H34 C34 C24 108.340 3.000
JS4 O34 C34 C24 109.470 3.000
JS4 C34 O34 H2 109.470 3.000
JS4 C34 C24 H24 108.340 3.000
JS4 C34 C24 N24 109.470 3.000
JS4 C34 C24 C14 111.000 3.000
JS4 H24 C24 N24 109.470 3.000
JS4 H24 C24 C14 108.340 3.000
JS4 N24 C24 C14 109.470 3.000
JS4 C24 N24 H242 120.000 3.000
JS4 C24 N24 H241 120.000 3.000
JS4 H242 N24 H241 120.000 3.000
JS4 C44 C54 H54 108.340 3.000
JS4 C44 C54 C64 111.000 3.000
JS4 C44 C54 O54 109.470 3.000
JS4 H54 C54 C64 108.340 3.000
JS4 H54 C54 O54 109.470 3.000
JS4 C64 C54 O54 109.470 3.000
JS4 C54 C64 H641 109.470 3.000
JS4 C54 C64 H642 109.470 3.000
JS4 C54 C64 N64 109.470 3.000
JS4 H641 C64 H642 107.900 3.000
JS4 H641 C64 N64 109.470 3.000
JS4 H642 C64 N64 109.470 3.000
JS4 C64 N64 H22 120.000 3.000
JS4 C64 N64 H21A 120.000 3.000
JS4 H22 N64 H21A 120.000 3.000
JS4 C54 O54 C14 111.800 3.000
JS4 O54 C14 H14 109.470 3.000
JS4 O54 C14 O33 109.470 3.000
JS4 O54 C14 C24 109.470 3.000
JS4 H14 C14 O33 109.470 3.000
JS4 H14 C14 C24 108.340 3.000
JS4 O33 C14 C24 109.470 3.000
JS4 C14 O33 C33 111.800 3.000
JS4 O33 C33 H33 109.470 3.000
JS4 O33 C33 C23 109.470 3.000
JS4 O33 C33 C43 109.470 3.000
JS4 H33 C33 C23 108.340 3.000
JS4 H33 C33 C43 108.340 3.000
JS4 C23 C33 C43 111.000 3.000
JS4 C33 C23 H23 108.340 3.000
JS4 C33 C23 O23 109.470 3.000
JS4 C33 C23 C13 111.000 3.000
JS4 H23 C23 O23 109.470 3.000
JS4 H23 C23 C13 108.340 3.000
JS4 O23 C23 C13 109.470 3.000
JS4 C23 O23 C63 111.800 3.000
JS4 O23 C63 H631 109.470 3.000
JS4 O23 C63 H632 109.470 3.000
JS4 O23 C63 C73 109.470 3.000
JS4 H631 C63 H632 107.900 3.000
JS4 H631 C63 C73 109.470 3.000
JS4 H632 C63 C73 109.470 3.000
JS4 C63 C73 H731 109.470 3.000
JS4 C63 C73 H732 109.470 3.000
JS4 C63 C73 N73 112.000 3.000
JS4 H731 C73 H732 107.900 3.000
JS4 H731 C73 N73 109.470 3.000
JS4 H732 C73 N73 109.470 3.000
JS4 C73 N73 H73 118.500 3.000
JS4 C73 N73 C83 120.000 3.000
JS4 H73 N73 C83 118.500 3.000
JS4 N73 C83 H831 109.470 3.000
JS4 N73 C83 H832 109.470 3.000
JS4 N73 C83 C15 112.000 3.000
JS4 H831 C83 H832 107.900 3.000
JS4 H831 C83 C15 109.470 3.000
JS4 H832 C83 C15 109.470 3.000
JS4 C83 C15 H151 109.470 3.000
JS4 C83 C15 H152 109.470 3.000
JS4 C83 C15 C25 111.000 3.000
JS4 H151 C15 H152 107.900 3.000
JS4 H151 C15 C25 109.470 3.000
JS4 H152 C15 C25 109.470 3.000
JS4 C15 C25 H11A 109.470 3.000
JS4 C15 C25 H12A 109.470 3.000
JS4 C15 C25 N25 109.470 3.000
JS4 H11A C25 H12A 107.900 3.000
JS4 H11A C25 N25 109.470 3.000
JS4 H12A C25 N25 109.470 3.000
JS4 C25 N25 H252 120.000 3.000
JS4 C25 N25 H251 120.000 3.000
JS4 H252 N25 H251 120.000 3.000
JS4 C33 C43 H43 108.340 3.000
JS4 C33 C43 C53 111.000 3.000
JS4 C33 C43 O43 109.470 3.000
JS4 H43 C43 C53 108.340 3.000
JS4 H43 C43 O43 109.470 3.000
JS4 C53 C43 O43 109.470 3.000
JS4 C43 C53 H531 109.470 3.000
JS4 C43 C53 H532 109.470 3.000
JS4 C43 C53 O53 109.470 3.000
JS4 H531 C53 H532 107.900 3.000
JS4 H531 C53 O53 109.470 3.000
JS4 H532 C53 O53 109.470 3.000
JS4 C53 O53 H53 109.470 3.000
JS4 C43 O43 C13 111.800 3.000
JS4 O43 C13 H13 109.470 3.000
JS4 O43 C13 O52 109.470 3.000
JS4 O43 C13 C23 109.470 3.000
JS4 H13 C13 O52 109.470 3.000
JS4 H13 C13 C23 108.340 3.000
JS4 O52 C13 C23 109.470 3.000
JS4 C13 O52 C52 111.800 3.000
JS4 O52 C52 H52 109.470 3.000
JS4 O52 C52 C62 109.470 3.000
JS4 O52 C52 C42 109.470 3.000
JS4 H52 C52 C62 108.340 3.000
JS4 H52 C52 C42 108.340 3.000
JS4 C62 C52 C42 111.000 3.000
JS4 C52 C62 H62 108.340 3.000
JS4 C52 C62 O62 109.470 3.000
JS4 C52 C62 C12 111.000 3.000
JS4 H62 C62 O62 109.470 3.000
JS4 H62 C62 C12 108.340 3.000
JS4 O62 C62 C12 109.470 3.000
JS4 C62 O62 H3 109.470 3.000
JS4 C62 C12 H12 108.340 3.000
JS4 C62 C12 N12 109.470 3.000
JS4 C62 C12 C22 111.000 3.000
JS4 H12 C12 N12 109.470 3.000
JS4 H12 C12 C22 108.340 3.000
JS4 N12 C12 C22 109.470 3.000
JS4 C12 N12 H122 120.000 3.000
JS4 C12 N12 H121 120.000 3.000
JS4 H122 N12 H121 120.000 3.000
JS4 C52 C42 H42 108.340 3.000
JS4 C52 C42 C32 111.000 3.000
JS4 C52 C42 O11 109.470 3.000
JS4 H42 C42 C32 108.340 3.000
JS4 H42 C42 O11 109.470 3.000
JS4 C32 C42 O11 109.470 3.000
JS4 C42 C32 H32 108.340 3.000
JS4 C42 C32 N32 109.470 3.000
JS4 C42 C32 C22 111.000 3.000
JS4 H32 C32 N32 109.470 3.000
JS4 H32 C32 C22 108.340 3.000
JS4 N32 C32 C22 109.470 3.000
JS4 C32 N32 H322 120.000 3.000
JS4 C32 N32 H321 120.000 3.000
JS4 H322 N32 H321 120.000 3.000
JS4 C32 C22 H222 109.470 3.000
JS4 C32 C22 H221 109.470 3.000
JS4 C32 C22 C12 111.000 3.000
JS4 H222 C22 H221 107.900 3.000
JS4 H222 C22 C12 109.470 3.000
JS4 H221 C22 C12 109.470 3.000
JS4 C42 O11 C11 111.800 3.000
JS4 O11 C11 H11 109.470 3.000
JS4 O11 C11 O51 109.470 3.000
JS4 O11 C11 C21 109.470 3.000
JS4 H11 C11 O51 109.470 3.000
JS4 H11 C11 C21 108.340 3.000
JS4 O51 C11 C21 109.470 3.000
JS4 C11 O51 C51 111.800 3.000
JS4 O51 C51 H51 109.470 3.000
JS4 O51 C51 C61 109.470 3.000
JS4 O51 C51 C41 109.470 3.000
JS4 H51 C51 C61 108.340 3.000
JS4 H51 C51 C41 108.340 3.000
JS4 C61 C51 C41 111.000 3.000
JS4 C51 C61 H611 109.470 3.000
JS4 C51 C61 H612 109.470 3.000
JS4 C51 C61 O61 109.470 3.000
JS4 H611 C61 H612 107.900 3.000
JS4 H611 C61 O61 109.470 3.000
JS4 H612 C61 O61 109.470 3.000
JS4 C61 O61 H61 109.470 3.000
JS4 C51 C41 H41 108.340 3.000
JS4 C51 C41 O41 109.470 3.000
JS4 C51 C41 C31 111.000 3.000
JS4 H41 C41 O41 109.470 3.000
JS4 H41 C41 C31 108.340 3.000
JS4 O41 C41 C31 109.470 3.000
JS4 C41 O41 H4 109.470 3.000
JS4 C41 C31 H31 108.340 3.000
JS4 C41 C31 O31 109.470 3.000
JS4 C41 C31 C21 111.000 3.000
JS4 H31 C31 O31 109.470 3.000
JS4 H31 C31 C21 108.340 3.000
JS4 O31 C31 C21 109.470 3.000
JS4 C31 O31 H5 109.470 3.000
JS4 C31 C21 H21 108.340 3.000
JS4 C31 C21 N21 109.470 3.000
JS4 C31 C21 C11 111.000 3.000
JS4 H21 C21 N21 109.470 3.000
JS4 H21 C21 C11 108.340 3.000
JS4 N21 C21 C11 109.470 3.000
JS4 C21 N21 H212 120.000 3.000
JS4 C21 N21 H211 120.000 3.000
JS4 H212 N21 H211 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
JS4 var_1 H1 O44 C44 C54 179.981 20.000 1
JS4 var_2 O44 C44 C34 C24 60.000 20.000 3
JS4 var_3 C44 C34 O34 H2 59.973 20.000 1
JS4 var_4 C44 C34 C24 N24 -60.000 20.000 3
JS4 var_5 C34 C24 N24 H241 -179.981 20.000 1
JS4 var_6 O44 C44 C54 O54 -60.000 20.000 3
JS4 var_7 C44 C54 C64 N64 179.723 20.000 3
JS4 var_8 C54 C64 N64 H21A 179.985 20.000 1
JS4 var_9 C44 C54 O54 C14 -60.000 20.000 1
JS4 var_10 C54 O54 C14 O33 180.000 20.000 1
JS4 var_11 O54 C14 C24 C34 -60.000 20.000 3
JS4 var_12 O54 C14 O33 C33 71.913 20.000 1
JS4 var_13 C14 O33 C33 C43 -146.001 20.000 1
JS4 var_14 O33 C33 C23 O23 0.000 20.000 3
JS4 var_15 C33 C23 O23 C63 -151.932 20.000 1
JS4 var_16 C23 O23 C63 C73 -179.990 20.000 1
JS4 var_17 O23 C63 C73 N73 64.977 20.000 3
JS4 var_18 C63 C73 N73 C83 -179.987 20.000 3
JS4 var_19 C73 N73 C83 C15 -179.971 20.000 3
JS4 var_20 N73 C83 C15 C25 179.991 20.000 3
JS4 var_21 C83 C15 C25 N25 179.981 20.000 3
JS4 var_22 C15 C25 N25 H251 66.248 20.000 1
JS4 var_23 O33 C33 C43 O43 -150.000 20.000 3
JS4 var_24 C33 C43 C53 O53 -179.276 20.000 3
JS4 var_25 C43 C53 O53 H53 -179.971 20.000 1
JS4 var_26 C33 C43 O43 C13 30.000 20.000 1
JS4 var_27 C43 O43 C13 O52 -150.000 20.000 1
JS4 var_28 O43 C13 C23 C33 30.000 20.000 3
JS4 var_29 O43 C13 O52 C52 -69.580 20.000 1
JS4 var_30 C13 O52 C52 C42 150.020 20.000 1
JS4 var_31 O52 C52 C62 C12 180.000 20.000 3
JS4 var_32 C52 C62 O62 H3 179.969 20.000 1
JS4 var_33 C52 C62 C12 N12 180.000 20.000 3
JS4 var_34 C62 C12 C22 C32 -60.000 20.000 3
JS4 var_35 C62 C12 N12 H121 -179.933 20.000 1
JS4 var_36 O52 C52 C42 O11 -60.000 20.000 3
JS4 var_37 C52 C42 C32 C22 -60.000 20.000 3
JS4 var_38 C42 C32 N32 H321 172.709 20.000 1
JS4 var_39 C42 C32 C22 C12 60.000 20.000 3
JS4 var_40 C52 C42 O11 C11 91.534 20.000 1
JS4 var_41 C42 O11 C11 O51 73.917 20.000 1
JS4 var_42 O11 C11 C21 C31 -60.000 20.000 3
JS4 var_43 O11 C11 O51 C51 60.000 20.000 1
JS4 var_44 C11 O51 C51 C41 60.000 20.000 1
JS4 var_45 O51 C51 C61 O61 64.247 20.000 3
JS4 var_46 C51 C61 O61 H61 179.992 20.000 1
JS4 var_47 O51 C51 C41 C31 -60.000 20.000 3
JS4 var_48 C51 C41 O41 H4 -59.970 20.000 1
JS4 var_49 C51 C41 C31 C21 60.000 20.000 3
JS4 var_50 C41 C31 O31 H5 60.014 20.000 1
JS4 var_51 C41 C31 C21 N21 180.000 20.000 3
JS4 var_52 C31 C21 N21 H211 -179.994 20.000 1
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
JS4 chir_01 C11 O11 C21 O51 positiv
JS4 chir_02 C21 C11 N21 C31 positiv
JS4 chir_03 C31 C21 O31 C41 negativ
JS4 chir_04 C41 C31 O41 C51 positiv
JS4 chir_05 C51 C41 O51 C61 positiv
JS4 chir_06 C12 N12 C22 C62 positiv
JS4 chir_07 C32 C22 N32 C42 positiv
JS4 chir_08 C42 O11 C32 C52 positiv
JS4 chir_09 C52 C42 O52 C62 positiv
JS4 chir_10 C62 C12 C52 O62 negativ
JS4 chir_11 C13 O52 C23 O43 negativ
JS4 chir_12 C23 C13 O23 C33 positiv
JS4 chir_13 C33 C23 C43 O33 negativ
JS4 chir_14 C43 C33 O43 C53 positiv
JS4 chir_15 C14 O33 C24 O54 positiv
JS4 chir_16 C24 C14 N24 C34 positiv
JS4 chir_17 C34 C24 O34 C44 negativ
JS4 chir_18 C44 C34 O44 C54 positiv
JS4 chir_19 C54 C44 O54 C64 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
JS4 plan-1 N21 0.020
JS4 plan-1 C21 0.020
JS4 plan-1 H211 0.020
JS4 plan-1 H212 0.020
JS4 plan-2 N12 0.020
JS4 plan-2 C12 0.020
JS4 plan-2 H121 0.020
JS4 plan-2 H122 0.020
JS4 plan-3 N32 0.020
JS4 plan-3 C32 0.020
JS4 plan-3 H321 0.020
JS4 plan-3 H322 0.020
JS4 plan-4 N73 0.020
JS4 plan-4 C73 0.020
JS4 plan-4 C83 0.020
JS4 plan-4 H73 0.020
JS4 plan-5 N25 0.020
JS4 plan-5 C25 0.020
JS4 plan-5 H251 0.020
JS4 plan-5 H252 0.020
JS4 plan-6 N24 0.020
JS4 plan-6 C24 0.020
JS4 plan-6 H241 0.020
JS4 plan-6 H242 0.020
JS4 plan-7 N64 0.020
JS4 plan-7 C64 0.020
JS4 plan-7 H21A 0.020
JS4 plan-7 H22 0.020
# ------------------------------------------------------
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