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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
385 385 '"(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FU' non-polymer 89 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_385
#
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
385 O29 O OS 0.000 0.000 0.000 0.000
385 S24 S ST 0.000 -1.367 -0.365 0.137
385 O28 O OS 0.000 -1.992 -1.469 -0.505
385 C27 C CR6 0.000 -1.628 -0.604 1.863
385 C33 C CR16 0.000 -2.676 -1.395 2.300
385 H33 H H 0.000 -3.334 -1.866 1.580
385 C38 C CR16 0.000 -2.884 -1.585 3.653
385 H38 H H 0.000 -3.704 -2.205 3.992
385 C40 C CR6 0.000 -2.044 -0.983 4.575
385 O44 O O2 0.000 -2.031 -1.009 5.940
385 C45 C CH2 0.000 -1.211 0.105 6.339
385 H451 H H 0.000 -0.634 -0.109 7.241
385 H452 H H 0.000 -1.795 1.015 6.489
385 O41 O O2 0.000 -0.316 0.285 5.225
385 C37 C CR6 0.000 -0.989 -0.187 4.136
385 C32 C CR16 0.000 -0.783 -0.005 2.777
385 H32 H H 0.000 0.042 0.607 2.432
385 N21 N N 0.000 -2.237 0.969 -0.316
385 C25 C CH2 0.000 -1.621 2.298 -0.263
385 H251 H H 0.000 -0.657 2.232 0.246
385 H252 H H 0.000 -2.275 2.980 0.285
385 C30 C CH1 0.000 -1.414 2.821 -1.685
385 H30 H H 0.000 -2.369 2.799 -2.227
385 C35 C CH3 0.000 -0.396 1.937 -2.409
385 H353 H H 0.000 -0.756 0.942 -2.448
385 H352 H H 0.000 -0.252 2.298 -3.395
385 H351 H H 0.000 0.526 1.958 -1.888
385 C34 C CH3 0.000 -0.892 4.258 -1.628
385 H343 H H 0.000 -1.596 4.871 -1.127
385 H342 H H 0.000 0.030 4.281 -1.106
385 H341 H H 0.000 -0.747 4.622 -2.613
385 C17 C CH2 0.000 -3.622 0.822 -0.770
385 H171 H H 0.000 -3.767 -0.182 -1.174
385 H172 H H 0.000 -3.830 1.560 -1.547
385 C15 C CH1 0.000 -4.571 1.040 0.410
385 H15 H H 0.000 -4.369 0.290 1.187
385 O18 O OH1 0.000 -4.368 2.349 0.948
385 HO18 H H 0.000 -4.547 3.009 0.264
385 C13 C CH1 0.000 -6.018 0.903 -0.067
385 H13 H H 0.000 -6.220 1.654 -0.844
385 N11 N NH1 0.000 -6.226 -0.438 -0.618
385 HN11 H H 0.000 -6.511 -0.550 -1.581
385 C10 C C 0.000 -6.035 -1.523 0.158
385 O12 O O 0.000 -5.691 -1.388 1.316
385 O8 O O2 0.000 -6.226 -2.756 -0.348
385 C3 C CH1 0.000 -6.021 -3.924 0.490
385 H3 H H 0.000 -5.263 -3.716 1.258
385 C7 C CH2 0.000 -7.344 -4.352 1.146
385 H71 H H 0.000 -8.139 -3.645 0.900
385 H72 H H 0.000 -7.232 -4.408 2.231
385 O5 O O2 0.000 -7.680 -5.648 0.631
385 C2 C CH1 0.000 -6.457 -6.293 0.223
385 H2 H H 0.000 -5.955 -6.809 1.054
385 O6 O O2 0.000 -6.741 -7.168 -0.877
385 C9 C CH2 0.000 -6.643 -6.461 -2.116
385 H91 H H 0.000 -7.604 -6.466 -2.634
385 H92 H H 0.000 -5.884 -6.917 -2.756
385 C4 C CH2 0.000 -6.238 -5.006 -1.793
385 H42 H H 0.000 -7.095 -4.331 -1.749
385 H41 H H 0.000 -5.500 -4.609 -2.493
385 C1 C CH1 0.000 -5.596 -5.133 -0.370
385 H1 H H 0.000 -4.515 -5.328 -0.376
385 C14 C CH2 0.000 -6.968 1.123 1.113
385 H141 H H 0.000 -6.751 2.086 1.579
385 H142 H H 0.000 -6.827 0.325 1.846
385 C16 C CR6 0.000 -8.392 1.110 0.621
385 C20 C CR16 0.000 -8.995 2.288 0.222
385 H20 H H 0.000 -8.445 3.220 0.267
385 C23 C CR16 0.000 -10.298 2.278 -0.235
385 H23 H H 0.000 -10.768 3.200 -0.555
385 C26 C CR6 0.000 -11.007 1.086 -0.283
385 C22 C CR16 0.000 -10.400 -0.095 0.122
385 H22 H H 0.000 -10.950 -1.027 0.085
385 C19 C CR16 0.000 -9.095 -0.080 0.574
385 H19 H H 0.000 -8.622 -1.001 0.891
385 O31 O O2 0.000 -12.291 1.074 -0.727
385 C36 C CH2 0.000 -12.623 2.422 -1.066
385 H361 H H 0.000 -11.946 2.778 -1.845
385 H362 H H 0.000 -12.523 3.055 -0.182
385 C39 C CR5 0.000 -14.043 2.479 -1.568
385 C43 C CR15 0.000 -14.798 1.354 -1.644
385 H43 H H 0.000 -14.546 0.332 -1.387
385 S47 S S2 0.000 -16.325 2.026 -2.285
385 C46 C CR5 0.000 -15.816 3.684 -2.383
385 N42 N NRD5 0.000 -14.582 3.620 -1.938
385 C48 C CH3 0.000 -16.593 4.887 -2.853
385 H483 H H 0.000 -16.660 5.593 -2.067
385 H482 H H 0.000 -16.100 5.325 -3.681
385 H481 H H 0.000 -17.567 4.587 -3.141
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
385 O29 n/a S24 START
385 S24 O29 N21 .
385 O28 S24 . .
385 C27 S24 C33 .
385 C33 C27 C38 .
385 H33 C33 . .
385 C38 C33 C40 .
385 H38 C38 . .
385 C40 C38 O44 .
385 O44 C40 C45 .
385 C45 O44 O41 .
385 H451 C45 . .
385 H452 C45 . .
385 O41 C45 C37 .
385 C37 O41 C32 .
385 C32 C37 H32 .
385 H32 C32 . .
385 N21 S24 C17 .
385 C25 N21 C30 .
385 H251 C25 . .
385 H252 C25 . .
385 C30 C25 C34 .
385 H30 C30 . .
385 C35 C30 H351 .
385 H353 C35 . .
385 H352 C35 . .
385 H351 C35 . .
385 C34 C30 H341 .
385 H343 C34 . .
385 H342 C34 . .
385 H341 C34 . .
385 C17 N21 C15 .
385 H171 C17 . .
385 H172 C17 . .
385 C15 C17 C13 .
385 H15 C15 . .
385 O18 C15 HO18 .
385 HO18 O18 . .
385 C13 C15 C14 .
385 H13 C13 . .
385 N11 C13 C10 .
385 HN11 N11 . .
385 C10 N11 O8 .
385 O12 C10 . .
385 O8 C10 C3 .
385 C3 O8 C1 .
385 H3 C3 . .
385 C7 C3 O5 .
385 H71 C7 . .
385 H72 C7 . .
385 O5 C7 C2 .
385 C2 O5 O6 .
385 H2 C2 . .
385 O6 C2 C9 .
385 C9 O6 C4 .
385 H91 C9 . .
385 H92 C9 . .
385 C4 C9 H41 .
385 H42 C4 . .
385 H41 C4 . .
385 C1 C3 H1 .
385 H1 C1 . .
385 C14 C13 C16 .
385 H141 C14 . .
385 H142 C14 . .
385 C16 C14 C20 .
385 C20 C16 C23 .
385 H20 C20 . .
385 C23 C20 C26 .
385 H23 C23 . .
385 C26 C23 O31 .
385 C22 C26 C19 .
385 H22 C22 . .
385 C19 C22 H19 .
385 H19 C19 . .
385 O31 C26 C36 .
385 C36 O31 C39 .
385 H361 C36 . .
385 H362 C36 . .
385 C39 C36 C43 .
385 C43 C39 S47 .
385 H43 C43 . .
385 S47 C43 C46 .
385 C46 S47 C48 .
385 N42 C46 . .
385 C48 C46 H481 .
385 H483 C48 . .
385 H482 C48 . .
385 H481 C48 . END
385 C1 C2 . ADD
385 C1 C4 . ADD
385 C16 C19 . ADD
385 C27 C32 . ADD
385 C37 C40 . ADD
385 C39 N42 . 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
385 C1 C2 single 1.524 0.020
385 C1 C3 single 1.524 0.020
385 C1 C4 single 1.524 0.020
385 H1 C1 single 1.099 0.020
385 C2 O5 single 1.426 0.020
385 O6 C2 single 1.426 0.020
385 H2 C2 single 1.099 0.020
385 C7 C3 single 1.524 0.020
385 C3 O8 single 1.426 0.020
385 H3 C3 single 1.099 0.020
385 C4 C9 single 1.524 0.020
385 H41 C4 single 1.092 0.020
385 H42 C4 single 1.092 0.020
385 O5 C7 single 1.426 0.020
385 C9 O6 single 1.426 0.020
385 H71 C7 single 1.092 0.020
385 H72 C7 single 1.092 0.020
385 O8 C10 single 1.454 0.020
385 H91 C9 single 1.092 0.020
385 H92 C9 single 1.092 0.020
385 C10 N11 single 1.330 0.020
385 O12 C10 double 1.220 0.020
385 N11 C13 single 1.450 0.020
385 HN11 N11 single 1.010 0.020
385 C14 C13 single 1.524 0.020
385 C13 C15 single 1.524 0.020
385 H13 C13 single 1.099 0.020
385 C16 C14 single 1.511 0.020
385 H141 C14 single 1.092 0.020
385 H142 C14 single 1.092 0.020
385 C15 C17 single 1.524 0.020
385 O18 C15 single 1.432 0.020
385 H15 C15 single 1.099 0.020
385 C16 C19 single 1.390 0.020
385 C20 C16 double 1.390 0.020
385 C17 N21 single 1.455 0.020
385 H171 C17 single 1.092 0.020
385 H172 C17 single 1.092 0.020
385 HO18 O18 single 0.967 0.020
385 C19 C22 double 1.390 0.020
385 H19 C19 single 1.083 0.020
385 C23 C20 single 1.390 0.020
385 H20 C20 single 1.083 0.020
385 N21 S24 single 1.520 0.020
385 C25 N21 single 1.455 0.020
385 C22 C26 single 1.390 0.020
385 H22 C22 single 1.083 0.020
385 C26 C23 double 1.390 0.020
385 H23 C23 single 1.083 0.020
385 C27 S24 single 1.595 0.020
385 O28 S24 double 1.436 0.020
385 S24 O29 double 1.436 0.020
385 C30 C25 single 1.524 0.020
385 H251 C25 single 1.092 0.020
385 H252 C25 single 1.092 0.020
385 O31 C26 single 1.370 0.020
385 C27 C32 double 1.390 0.020
385 C33 C27 single 1.390 0.020
385 C34 C30 single 1.524 0.020
385 C35 C30 single 1.524 0.020
385 H30 C30 single 1.099 0.020
385 C36 O31 single 1.426 0.020
385 C32 C37 single 1.390 0.020
385 H32 C32 single 1.083 0.020
385 C38 C33 double 1.390 0.020
385 H33 C33 single 1.083 0.020
385 H341 C34 single 1.059 0.020
385 H342 C34 single 1.059 0.020
385 H343 C34 single 1.059 0.020
385 H351 C35 single 1.059 0.020
385 H352 C35 single 1.059 0.020
385 H353 C35 single 1.059 0.020
385 C39 C36 single 1.510 0.020
385 H361 C36 single 1.092 0.020
385 H362 C36 single 1.092 0.020
385 C37 C40 double 1.487 0.020
385 C37 O41 single 1.370 0.020
385 C40 C38 single 1.390 0.020
385 H38 C38 single 1.083 0.020
385 C39 N42 single 1.350 0.020
385 C43 C39 double 1.387 0.020
385 O44 C40 single 1.370 0.020
385 O41 C45 single 1.426 0.020
385 N42 C46 double 1.350 0.020
385 S47 C43 single 1.745 0.020
385 H43 C43 single 1.083 0.020
385 C45 O44 single 1.426 0.020
385 H451 C45 single 1.092 0.020
385 H452 C45 single 1.092 0.020
385 C46 S47 single 1.745 0.020
385 C48 C46 single 1.506 0.020
385 H481 C48 single 1.059 0.020
385 H482 C48 single 1.059 0.020
385 H483 C48 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
385 O29 S24 O28 109.500 3.000
385 O29 S24 C27 109.500 3.000
385 O29 S24 N21 109.500 3.000
385 O28 S24 C27 109.500 3.000
385 O28 S24 N21 109.500 3.000
385 C27 S24 N21 109.500 3.000
385 S24 C27 C33 120.000 3.000
385 S24 C27 C32 120.000 3.000
385 C33 C27 C32 120.000 3.000
385 C27 C33 H33 120.000 3.000
385 C27 C33 C38 120.000 3.000
385 H33 C33 C38 120.000 3.000
385 C33 C38 H38 120.000 3.000
385 C33 C38 C40 120.000 3.000
385 H38 C38 C40 120.000 3.000
385 C38 C40 O44 120.000 3.000
385 C38 C40 C37 120.000 3.000
385 O44 C40 C37 120.000 3.000
385 C40 O44 C45 120.000 3.000
385 O44 C45 H451 109.470 3.000
385 O44 C45 H452 109.470 3.000
385 O44 C45 O41 109.500 3.000
385 H451 C45 H452 107.900 3.000
385 H451 C45 O41 109.470 3.000
385 H452 C45 O41 109.470 3.000
385 C45 O41 C37 120.000 3.000
385 O41 C37 C32 120.000 3.000
385 O41 C37 C40 120.000 3.000
385 C32 C37 C40 120.000 3.000
385 C37 C32 H32 120.000 3.000
385 C37 C32 C27 120.000 3.000
385 H32 C32 C27 120.000 3.000
385 S24 N21 C25 120.000 3.000
385 S24 N21 C17 120.000 3.000
385 C25 N21 C17 120.000 3.000
385 N21 C25 H251 109.470 3.000
385 N21 C25 H252 109.470 3.000
385 N21 C25 C30 105.000 3.000
385 H251 C25 H252 107.900 3.000
385 H251 C25 C30 109.470 3.000
385 H252 C25 C30 109.470 3.000
385 C25 C30 H30 108.340 3.000
385 C25 C30 C35 111.000 3.000
385 C25 C30 C34 111.000 3.000
385 H30 C30 C35 108.340 3.000
385 H30 C30 C34 108.340 3.000
385 C35 C30 C34 111.000 3.000
385 C30 C35 H353 109.470 3.000
385 C30 C35 H352 109.470 3.000
385 C30 C35 H351 109.470 3.000
385 H353 C35 H352 109.470 3.000
385 H353 C35 H351 109.470 3.000
385 H352 C35 H351 109.470 3.000
385 C30 C34 H343 109.470 3.000
385 C30 C34 H342 109.470 3.000
385 C30 C34 H341 109.470 3.000
385 H343 C34 H342 109.470 3.000
385 H343 C34 H341 109.470 3.000
385 H342 C34 H341 109.470 3.000
385 N21 C17 H171 109.470 3.000
385 N21 C17 H172 109.470 3.000
385 N21 C17 C15 105.000 3.000
385 H171 C17 H172 107.900 3.000
385 H171 C17 C15 109.470 3.000
385 H172 C17 C15 109.470 3.000
385 C17 C15 H15 108.340 3.000
385 C17 C15 O18 109.470 3.000
385 C17 C15 C13 111.000 3.000
385 H15 C15 O18 109.470 3.000
385 H15 C15 C13 108.340 3.000
385 O18 C15 C13 109.470 3.000
385 C15 O18 HO18 109.470 3.000
385 C15 C13 H13 108.340 3.000
385 C15 C13 N11 110.000 3.000
385 C15 C13 C14 111.000 3.000
385 H13 C13 N11 108.550 3.000
385 H13 C13 C14 108.340 3.000
385 N11 C13 C14 110.000 3.000
385 C13 N11 HN11 118.500 3.000
385 C13 N11 C10 121.500 3.000
385 HN11 N11 C10 120.000 3.000
385 N11 C10 O12 123.000 3.000
385 N11 C10 O8 118.000 3.000
385 O12 C10 O8 119.000 3.000
385 C10 O8 C3 111.800 3.000
385 O8 C3 H3 109.470 3.000
385 O8 C3 C7 109.470 3.000
385 O8 C3 C1 109.470 3.000
385 H3 C3 C7 108.340 3.000
385 H3 C3 C1 108.340 3.000
385 C7 C3 C1 111.000 3.000
385 C3 C7 H71 109.470 3.000
385 C3 C7 H72 109.470 3.000
385 C3 C7 O5 109.470 3.000
385 H71 C7 H72 107.900 3.000
385 H71 C7 O5 109.470 3.000
385 H72 C7 O5 109.470 3.000
385 C7 O5 C2 111.800 3.000
385 O5 C2 H2 109.470 3.000
385 O5 C2 O6 109.470 3.000
385 O5 C2 C1 109.470 3.000
385 H2 C2 O6 109.470 3.000
385 H2 C2 C1 108.340 3.000
385 O6 C2 C1 109.470 3.000
385 C2 O6 C9 111.800 3.000
385 O6 C9 H91 109.470 3.000
385 O6 C9 H92 109.470 3.000
385 O6 C9 C4 109.470 3.000
385 H91 C9 H92 107.900 3.000
385 H91 C9 C4 109.470 3.000
385 H92 C9 C4 109.470 3.000
385 C9 C4 H42 109.470 3.000
385 C9 C4 H41 109.470 3.000
385 C9 C4 C1 111.000 3.000
385 H42 C4 H41 107.900 3.000
385 H42 C4 C1 109.470 3.000
385 H41 C4 C1 109.470 3.000
385 C3 C1 H1 108.340 3.000
385 C3 C1 C2 111.000 3.000
385 C3 C1 C4 111.000 3.000
385 C2 C1 C4 111.000 3.000
385 H1 C1 C2 108.340 3.000
385 H1 C1 C4 108.340 3.000
385 C13 C14 H141 109.470 3.000
385 C13 C14 H142 109.470 3.000
385 C13 C14 C16 109.470 3.000
385 H141 C14 H142 107.900 3.000
385 H141 C14 C16 109.470 3.000
385 H142 C14 C16 109.470 3.000
385 C14 C16 C20 120.000 3.000
385 C14 C16 C19 120.000 3.000
385 C20 C16 C19 120.000 3.000
385 C16 C20 H20 120.000 3.000
385 C16 C20 C23 120.000 3.000
385 H20 C20 C23 120.000 3.000
385 C20 C23 H23 120.000 3.000
385 C20 C23 C26 120.000 3.000
385 H23 C23 C26 120.000 3.000
385 C23 C26 C22 120.000 3.000
385 C23 C26 O31 120.000 3.000
385 C22 C26 O31 120.000 3.000
385 C26 C22 H22 120.000 3.000
385 C26 C22 C19 120.000 3.000
385 H22 C22 C19 120.000 3.000
385 C22 C19 H19 120.000 3.000
385 C22 C19 C16 120.000 3.000
385 H19 C19 C16 120.000 3.000
385 C26 O31 C36 120.000 3.000
385 O31 C36 H361 109.470 3.000
385 O31 C36 H362 109.470 3.000
385 O31 C36 C39 109.500 3.000
385 H361 C36 H362 107.900 3.000
385 H361 C36 C39 109.470 3.000
385 H362 C36 C39 109.470 3.000
385 C36 C39 C43 126.000 3.000
385 C36 C39 N42 126.000 3.000
385 C43 C39 N42 108.000 3.000
385 C39 C43 H43 126.000 3.000
385 C39 C43 S47 108.000 3.000
385 H43 C43 S47 108.000 3.000
385 C43 S47 C46 97.430 3.000
385 S47 C46 N42 108.000 3.000
385 S47 C46 C48 108.000 3.000
385 N42 C46 C48 126.000 3.000
385 C46 N42 C39 108.000 3.000
385 C46 C48 H483 109.470 3.000
385 C46 C48 H482 109.470 3.000
385 C46 C48 H481 109.470 3.000
385 H483 C48 H482 109.470 3.000
385 H483 C48 H481 109.470 3.000
385 H482 C48 H481 109.470 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
385 var_1 O29 S24 C27 C33 -157.363 20.000 1
385 CONST_1 S24 C27 C32 C37 180.000 0.000 0
385 CONST_2 S24 C27 C33 C38 180.000 0.000 0
385 CONST_3 C27 C33 C38 C40 0.000 0.000 0
385 CONST_4 C33 C38 C40 O44 180.000 0.000 0
385 var_2 C38 C40 O44 C45 -150.000 20.000 1
385 var_3 C40 O44 C45 O41 -30.000 20.000 1
385 var_4 O44 C45 O41 C37 30.000 20.000 1
385 var_5 C45 O41 C37 C32 150.000 20.000 1
385 CONST_5 O41 C37 C40 C38 180.000 0.000 0
385 CONST_6 O41 C37 C32 C27 180.000 0.000 0
385 var_6 O29 S24 N21 C17 157.373 20.000 1
385 var_7 S24 N21 C25 C30 110.947 20.000 1
385 var_8 N21 C25 C30 C34 174.792 20.000 3
385 var_9 C25 C30 C35 H351 -60.003 20.000 3
385 var_10 C25 C30 C34 H341 179.987 20.000 3
385 var_11 S24 N21 C17 C15 94.424 20.000 1
385 var_12 N21 C17 C15 C13 179.314 20.000 3
385 var_13 C17 C15 O18 HO18 60.021 20.000 1
385 var_14 C17 C15 C13 C14 -179.951 20.000 3
385 var_15 C15 C13 N11 C10 60.031 20.000 3
385 CONST_7 C13 N11 C10 O8 180.000 0.000 0
385 var_16 N11 C10 O8 C3 -179.983 20.000 1
385 var_17 C10 O8 C3 C1 -151.614 20.000 1
385 var_18 O8 C3 C7 O5 120.000 20.000 3
385 var_19 C3 C7 O5 C2 30.000 20.000 1
385 var_20 C7 O5 C2 O6 -150.000 20.000 1
385 var_21 O5 C2 O6 C9 90.000 20.000 1
385 var_22 C2 O6 C9 C4 0.000 20.000 1
385 var_23 O6 C9 C4 C1 30.000 20.000 3
385 var_24 O8 C3 C1 C2 -150.000 20.000 3
385 var_25 C3 C1 C2 O5 30.000 20.000 3
385 var_26 C3 C1 C4 C9 -150.000 20.000 3
385 var_27 C15 C13 C14 C16 174.995 20.000 3
385 var_28 C13 C14 C16 C20 -90.255 20.000 2
385 CONST_8 C14 C16 C19 C22 180.000 0.000 0
385 CONST_9 C14 C16 C20 C23 180.000 0.000 0
385 CONST_10 C16 C20 C23 C26 0.000 0.000 0
385 CONST_11 C20 C23 C26 O31 180.000 0.000 0
385 CONST_12 C23 C26 C22 C19 0.000 0.000 0
385 CONST_13 C26 C22 C19 C16 0.000 0.000 0
385 var_29 C23 C26 O31 C36 0.028 20.000 1
385 var_30 C26 O31 C36 C39 -179.985 20.000 1
385 var_31 O31 C36 C39 C43 -0.037 20.000 2
385 CONST_14 C36 C39 N42 C46 180.000 0.000 0
385 CONST_15 C36 C39 C43 S47 180.000 0.000 0
385 CONST_16 C39 C43 S47 C46 0.000 0.000 0
385 CONST_17 C43 S47 C46 C48 180.000 0.000 0
385 CONST_18 S47 C46 N42 C39 0.000 0.000 0
385 var_32 S47 C46 C48 H481 -0.014 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
385 chir_01 C1 C2 C3 C4 positiv
385 chir_02 C2 C1 O5 O6 negativ
385 chir_03 C3 C1 C7 O8 positiv
385 chir_04 C13 N11 C14 C15 negativ
385 chir_05 C15 C13 C17 O18 negativ
385 chir_06 S24 N21 C27 O28 negativ
385 chir_07 C30 C25 C34 C35 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
385 plan-1 C10 0.020
385 plan-1 O8 0.020
385 plan-1 N11 0.020
385 plan-1 O12 0.020
385 plan-1 HN11 0.020
385 plan-2 N11 0.020
385 plan-2 C10 0.020
385 plan-2 C13 0.020
385 plan-2 HN11 0.020
385 plan-3 C16 0.020
385 plan-3 C14 0.020
385 plan-3 C19 0.020
385 plan-3 C20 0.020
385 plan-3 C22 0.020
385 plan-3 C23 0.020
385 plan-3 C26 0.020
385 plan-3 H19 0.020
385 plan-3 H20 0.020
385 plan-3 H22 0.020
385 plan-3 H23 0.020
385 plan-3 O31 0.020
385 plan-4 N21 0.020
385 plan-4 C17 0.020
385 plan-4 S24 0.020
385 plan-4 C25 0.020
385 plan-5 C27 0.020
385 plan-5 S24 0.020
385 plan-5 C32 0.020
385 plan-5 C33 0.020
385 plan-5 C37 0.020
385 plan-5 C38 0.020
385 plan-5 C40 0.020
385 plan-5 H32 0.020
385 plan-5 H33 0.020
385 plan-5 O41 0.020
385 plan-5 H38 0.020
385 plan-5 O44 0.020
385 plan-6 C39 0.020
385 plan-6 C36 0.020
385 plan-6 N42 0.020
385 plan-6 C43 0.020
385 plan-6 C46 0.020
385 plan-6 S47 0.020
385 plan-6 H43 0.020
385 plan-6 C48 0.020
# ------------------------------------------------------
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