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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
DOL DOL '5-(2-DIETHYLAMINO-ETHANESULFONYL)-21' non-polymer 98 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOL
#
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
DOL O38 O O -0.500 0.000 0.000 0.000
DOL C37 C C 0.000 -0.529 -1.108 0.238
DOL C1 C CH1 0.000 -1.476 -1.246 1.399
DOL HC1 H H 0.000 -2.088 -2.153 1.294
DOL C2 C CH1 0.000 -0.718 -1.255 2.748
DOL HC2 H H 0.000 0.322 -1.579 2.600
DOL S39 S ST 0.000 -1.554 -2.339 3.938
DOL O40 O OS 0.000 -2.838 -1.805 4.225
DOL C42 C CH2 0.000 -0.475 -2.090 5.374
DOL H421 H H 0.000 -0.477 -1.034 5.651
DOL H422 H H 0.000 0.542 -2.398 5.123
DOL C43 C CH2 0.000 -0.988 -2.928 6.548
DOL H431 H H 0.000 -1.063 -3.973 6.243
DOL H432 H H 0.000 -1.973 -2.566 6.850
DOL N44 N NT 0.000 -0.055 -2.812 7.677
DOL C45 C CH2 0.000 -0.511 -3.762 8.701
DOL H451 H H 0.000 -1.599 -3.841 8.665
DOL H452 H H 0.000 -0.205 -3.408 9.687
DOL C46 C CH3 0.000 0.110 -5.135 8.434
DOL H463 H H 0.000 -0.158 -5.465 7.463
DOL H462 H H 0.000 1.166 -5.068 8.503
DOL H461 H H 0.000 -0.243 -5.831 9.151
DOL C47 C CH2 0.000 -0.236 -1.468 8.239
DOL H471 H H 0.000 -1.269 -1.350 8.573
DOL H472 H H 0.000 -0.016 -0.721 7.473
DOL C48 C CH3 0.000 0.711 -1.279 9.425
DOL H483 H H 0.000 0.498 -2.003 10.170
DOL H482 H H 0.000 1.714 -1.393 9.102
DOL H481 H H 0.000 0.582 -0.309 9.833
DOL O41 O OS 0.000 -1.436 -3.685 3.498
DOL C3 C CH2 0.000 -0.760 0.214 3.235
DOL HC31 H H 0.000 0.243 0.617 3.391
DOL HC3A H H 0.000 -1.340 0.318 4.154
DOL C4 C CH2 0.000 -1.458 0.991 2.090
DOL HC42 H H 0.000 -0.754 1.358 1.341
DOL HC41 H H 0.000 -2.065 1.822 2.456
DOL N5 N N 0.000 -2.342 -0.038 1.479
DOL O36 O O2 -0.500 -0.263 -2.089 -0.492
DOL C32 C CH1 0.000 0.735 -2.026 -1.607
DOL HC32 H H 0.000 1.744 -2.175 -1.198
DOL C33 C CH1 0.000 0.639 -0.625 -2.212
DOL HC33 H H 0.000 0.925 -0.663 -3.272
DOL C34 C CH3 0.000 1.580 0.320 -1.462
DOL H343 H H 0.000 2.483 0.427 -2.006
DOL H342 H H 0.000 1.120 1.269 -1.356
DOL H341 H H 0.000 1.792 -0.077 -0.503
DOL C35 C CH3 0.000 -0.799 -0.115 -2.090
DOL H353 H H 0.000 -1.318 -0.297 -2.995
DOL H352 H H 0.000 -1.287 -0.618 -1.296
DOL H351 H H 0.000 -0.790 0.927 -1.894
DOL C30 C CH1 0.000 0.477 -3.064 -2.699
DOL HC30 H H 0.000 -0.452 -3.607 -2.476
DOL C31 C CH3 0.000 1.644 -4.053 -2.748
DOL H313 H H 0.000 2.541 -3.532 -2.962
DOL H312 H H 0.000 1.735 -4.540 -1.812
DOL H311 H H 0.000 1.466 -4.773 -3.505
DOL C29 C C1 0.000 0.346 -2.375 -4.033
DOL HC29 H H 0.000 1.007 -1.565 -4.292
DOL C28 C C1 0.000 -0.591 -2.776 -4.889
DOL HC28 H H 0.000 -1.232 -3.607 -4.646
DOL C26 C C 0.000 -0.741 -2.071 -6.170
DOL O27 O O 0.000 -0.078 -1.080 -6.407
DOL N25 N NH1 0.000 -1.624 -2.537 -7.086
DOL HN25 H H 0.000 -1.948 -3.493 -7.066
DOL C24 C CH2 0.000 -2.097 -1.584 -8.119
DOL H241 H H 0.000 -2.268 -2.102 -9.065
DOL H242 H H 0.000 -1.364 -0.789 -8.267
DOL C23 C C1 0.000 -3.395 -0.989 -7.627
DOL HC23 H H 0.000 -4.305 -1.563 -7.685
DOL C22 C C1 0.000 -3.419 0.241 -7.122
DOL HC22 H H 0.000 -2.520 0.833 -7.089
DOL C20 C C 0.000 -4.689 0.790 -6.608
DOL C21 C CH3 0.000 -5.988 0.106 -6.936
DOL H213 H H 0.000 -6.395 -0.321 -6.056
DOL H212 H H 0.000 -6.670 0.813 -7.333
DOL H211 H H 0.000 -5.815 -0.657 -7.651
DOL C19 C C1 0.000 -4.687 1.889 -5.868
DOL HC19 H H 0.000 -3.756 2.392 -5.666
DOL C17 C CH1 0.000 -5.966 2.444 -5.308
DOL HC17 H H 0.000 -6.513 2.973 -6.101
DOL O18 O OH1 0.000 -6.770 1.373 -4.811
DOL HO18 H H 0.000 -7.634 1.715 -4.544
DOL C16 C CH2 0.000 -5.656 3.418 -4.167
DOL H161 H H 0.000 -6.337 4.270 -4.229
DOL H162 H H 0.000 -4.627 3.768 -4.266
DOL C14 C C 0.000 -5.829 2.733 -2.843
DOL O15 O O 0.000 -5.762 1.529 -2.802
DOL C13 C CH2 0.000 -6.080 3.484 -1.568
DOL H131 H H 0.000 -7.149 3.490 -1.346
DOL H132 H H 0.000 -5.723 4.511 -1.666
DOL C10 C CR5 0.000 -5.332 2.792 -0.444
DOL O11 O O2 0.000 -4.967 3.393 0.699
DOL C12 C CR15 0.000 -4.299 2.495 1.432
DOL HC12 H H 0.000 -3.861 2.669 2.407
DOL N9 N NRD5 0.000 -4.959 1.551 -0.422
DOL C8 C CR5 0.000 -4.268 1.335 0.742
DOL C6 C C 0.000 -3.597 0.076 1.055
DOL O7 O O 0.000 -4.236 -0.949 0.917
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
DOL O38 n/a C37 START
DOL C37 O38 O36 .
DOL C1 C37 N5 .
DOL HC1 C1 . .
DOL C2 C1 C3 .
DOL HC2 C2 . .
DOL S39 C2 O41 .
DOL O40 S39 . .
DOL C42 S39 C43 .
DOL H421 C42 . .
DOL H422 C42 . .
DOL C43 C42 N44 .
DOL H431 C43 . .
DOL H432 C43 . .
DOL N44 C43 C47 .
DOL C45 N44 C46 .
DOL H451 C45 . .
DOL H452 C45 . .
DOL C46 C45 H461 .
DOL H463 C46 . .
DOL H462 C46 . .
DOL H461 C46 . .
DOL C47 N44 C48 .
DOL H471 C47 . .
DOL H472 C47 . .
DOL C48 C47 H481 .
DOL H483 C48 . .
DOL H482 C48 . .
DOL H481 C48 . .
DOL O41 S39 . .
DOL C3 C2 C4 .
DOL HC31 C3 . .
DOL HC3A C3 . .
DOL C4 C3 HC41 .
DOL HC42 C4 . .
DOL HC41 C4 . .
DOL N5 C1 . .
DOL O36 C37 C32 .
DOL C32 O36 C30 .
DOL HC32 C32 . .
DOL C33 C32 C35 .
DOL HC33 C33 . .
DOL C34 C33 H341 .
DOL H343 C34 . .
DOL H342 C34 . .
DOL H341 C34 . .
DOL C35 C33 H351 .
DOL H353 C35 . .
DOL H352 C35 . .
DOL H351 C35 . .
DOL C30 C32 C29 .
DOL HC30 C30 . .
DOL C31 C30 H311 .
DOL H313 C31 . .
DOL H312 C31 . .
DOL H311 C31 . .
DOL C29 C30 C28 .
DOL HC29 C29 . .
DOL C28 C29 C26 .
DOL HC28 C28 . .
DOL C26 C28 N25 .
DOL O27 C26 . .
DOL N25 C26 C24 .
DOL HN25 N25 . .
DOL C24 N25 C23 .
DOL H241 C24 . .
DOL H242 C24 . .
DOL C23 C24 C22 .
DOL HC23 C23 . .
DOL C22 C23 C20 .
DOL HC22 C22 . .
DOL C20 C22 C19 .
DOL C21 C20 H211 .
DOL H213 C21 . .
DOL H212 C21 . .
DOL H211 C21 . .
DOL C19 C20 C17 .
DOL HC19 C19 . .
DOL C17 C19 C16 .
DOL HC17 C17 . .
DOL O18 C17 HO18 .
DOL HO18 O18 . .
DOL C16 C17 C14 .
DOL H161 C16 . .
DOL H162 C16 . .
DOL C14 C16 C13 .
DOL O15 C14 . .
DOL C13 C14 C10 .
DOL H131 C13 . .
DOL H132 C13 . .
DOL C10 C13 N9 .
DOL O11 C10 C12 .
DOL C12 O11 HC12 .
DOL HC12 C12 . .
DOL N9 C10 C8 .
DOL C8 N9 C6 .
DOL C6 C8 O7 .
DOL O7 C6 . END
DOL C6 N5 . ADD
DOL N5 C4 . ADD
DOL C8 C12 . 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
DOL O7 C6 double 1.220 0.020
DOL C6 N5 single 1.330 0.020
DOL C6 C8 single 1.490 0.020
DOL N5 C4 single 1.455 0.020
DOL N5 C1 single 1.455 0.020
DOL C4 C3 single 1.524 0.020
DOL HC41 C4 single 1.092 0.020
DOL HC42 C4 single 1.092 0.020
DOL C3 C2 single 1.524 0.020
DOL HC31 C3 single 1.092 0.020
DOL HC3A C3 single 1.092 0.020
DOL S39 C2 single 1.665 0.020
DOL C2 C1 single 1.524 0.020
DOL HC2 C2 single 1.099 0.020
DOL O41 S39 double 1.436 0.020
DOL O40 S39 double 1.436 0.020
DOL C42 S39 single 1.662 0.020
DOL C43 C42 single 1.524 0.020
DOL H421 C42 single 1.092 0.020
DOL H422 C42 single 1.092 0.020
DOL N44 C43 single 1.469 0.020
DOL H431 C43 single 1.092 0.020
DOL H432 C43 single 1.092 0.020
DOL C47 N44 single 1.469 0.020
DOL C45 N44 single 1.469 0.020
DOL C48 C47 single 1.513 0.020
DOL H471 C47 single 1.092 0.020
DOL H472 C47 single 1.092 0.020
DOL H481 C48 single 1.059 0.020
DOL H482 C48 single 1.059 0.020
DOL H483 C48 single 1.059 0.020
DOL C46 C45 single 1.513 0.020
DOL H451 C45 single 1.092 0.020
DOL H452 C45 single 1.092 0.020
DOL H461 C46 single 1.059 0.020
DOL H462 C46 single 1.059 0.020
DOL H463 C46 single 1.059 0.020
DOL C1 C37 single 1.500 0.020
DOL HC1 C1 single 1.099 0.020
DOL C8 C12 double 1.387 0.020
DOL C8 N9 single 1.350 0.020
DOL C12 O11 single 1.380 0.020
DOL HC12 C12 single 1.083 0.020
DOL O11 C10 single 1.370 0.020
DOL N9 C10 double 1.350 0.020
DOL C10 C13 single 1.510 0.020
DOL C13 C14 single 1.510 0.020
DOL H131 C13 single 1.092 0.020
DOL H132 C13 single 1.092 0.020
DOL O15 C14 double 1.220 0.020
DOL C14 C16 single 1.510 0.020
DOL C16 C17 single 1.524 0.020
DOL H161 C16 single 1.092 0.020
DOL H162 C16 single 1.092 0.020
DOL O18 C17 single 1.432 0.020
DOL C17 C19 single 1.510 0.020
DOL HC17 C17 single 1.099 0.020
DOL HO18 O18 single 0.967 0.020
DOL C19 C20 double 1.340 0.020
DOL HC19 C19 single 1.077 0.020
DOL C21 C20 single 1.500 0.020
DOL C20 C22 single 1.475 0.020
DOL H211 C21 single 1.059 0.020
DOL H212 C21 single 1.059 0.020
DOL H213 C21 single 1.059 0.020
DOL C22 C23 double 1.330 0.020
DOL HC22 C22 single 1.077 0.020
DOL C23 C24 single 1.510 0.020
DOL HC23 C23 single 1.077 0.020
DOL C24 N25 single 1.450 0.020
DOL H241 C24 single 1.092 0.020
DOL H242 C24 single 1.092 0.020
DOL N25 C26 single 1.330 0.020
DOL HN25 N25 single 1.010 0.020
DOL O27 C26 double 1.220 0.020
DOL C26 C28 single 1.475 0.020
DOL C28 C29 double 1.330 0.020
DOL HC28 C28 single 1.077 0.020
DOL C29 C30 single 1.510 0.020
DOL HC29 C29 single 1.077 0.020
DOL C31 C30 single 1.524 0.020
DOL C30 C32 single 1.524 0.020
DOL HC30 C30 single 1.099 0.020
DOL H311 C31 single 1.059 0.020
DOL H312 C31 single 1.059 0.020
DOL H313 C31 single 1.059 0.020
DOL C33 C32 single 1.524 0.020
DOL C32 O36 single 1.426 0.020
DOL HC32 C32 single 1.099 0.020
DOL C35 C33 single 1.524 0.020
DOL C34 C33 single 1.524 0.020
DOL HC33 C33 single 1.099 0.020
DOL H351 C35 single 1.059 0.020
DOL H352 C35 single 1.059 0.020
DOL H353 C35 single 1.059 0.020
DOL H341 C34 single 1.059 0.020
DOL H342 C34 single 1.059 0.020
DOL H343 C34 single 1.059 0.020
DOL O36 C37 deloc 1.454 0.020
DOL C37 O38 deloc 1.220 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
DOL O38 C37 C1 120.500 3.000
DOL O38 C37 O36 119.000 3.000
DOL C1 C37 O36 120.000 3.000
DOL C37 C1 HC1 108.810 3.000
DOL C37 C1 C2 109.470 3.000
DOL C37 C1 N5 111.600 3.000
DOL HC1 C1 C2 108.340 3.000
DOL HC1 C1 N5 109.470 3.000
DOL C2 C1 N5 105.000 3.000
DOL C1 C2 HC2 108.340 3.000
DOL C1 C2 S39 109.500 3.000
DOL C1 C2 C3 111.000 3.000
DOL HC2 C2 S39 109.500 3.000
DOL HC2 C2 C3 108.340 3.000
DOL S39 C2 C3 109.500 3.000
DOL C2 S39 C42 109.500 3.000
DOL C2 S39 O40 109.500 3.000
DOL C2 S39 O41 109.500 3.000
DOL C42 S39 O40 109.500 3.000
DOL C42 S39 O41 109.500 3.000
DOL O40 S39 O41 109.500 3.000
DOL S39 C42 H421 109.500 3.000
DOL S39 C42 H422 109.500 3.000
DOL S39 C42 C43 109.500 3.000
DOL H421 C42 H422 107.900 3.000
DOL H421 C42 C43 109.470 3.000
DOL H422 C42 C43 109.470 3.000
DOL C42 C43 H431 109.470 3.000
DOL C42 C43 H432 109.470 3.000
DOL C42 C43 N44 109.470 3.000
DOL H431 C43 H432 107.900 3.000
DOL H431 C43 N44 109.470 3.000
DOL H432 C43 N44 109.470 3.000
DOL C43 N44 C45 109.470 3.000
DOL C43 N44 C47 109.470 3.000
DOL C45 N44 C47 109.470 3.000
DOL N44 C45 H451 109.470 3.000
DOL N44 C45 H452 109.470 3.000
DOL N44 C45 C46 109.500 3.000
DOL H451 C45 H452 107.900 3.000
DOL H451 C45 C46 109.470 3.000
DOL H452 C45 C46 109.470 3.000
DOL C45 C46 H463 109.470 3.000
DOL C45 C46 H462 109.470 3.000
DOL C45 C46 H461 109.470 3.000
DOL H463 C46 H462 109.470 3.000
DOL H463 C46 H461 109.470 3.000
DOL H462 C46 H461 109.470 3.000
DOL N44 C47 H471 109.470 3.000
DOL N44 C47 H472 109.470 3.000
DOL N44 C47 C48 109.500 3.000
DOL H471 C47 H472 107.900 3.000
DOL H471 C47 C48 109.470 3.000
DOL H472 C47 C48 109.470 3.000
DOL C47 C48 H483 109.470 3.000
DOL C47 C48 H482 109.470 3.000
DOL C47 C48 H481 109.470 3.000
DOL H483 C48 H482 109.470 3.000
DOL H483 C48 H481 109.470 3.000
DOL H482 C48 H481 109.470 3.000
DOL C2 C3 HC31 109.470 3.000
DOL C2 C3 HC3A 109.470 3.000
DOL C2 C3 C4 111.000 3.000
DOL HC31 C3 HC3A 107.900 3.000
DOL HC31 C3 C4 109.470 3.000
DOL HC3A C3 C4 109.470 3.000
DOL C3 C4 HC42 109.470 3.000
DOL C3 C4 HC41 109.470 3.000
DOL C3 C4 N5 105.000 3.000
DOL HC42 C4 HC41 107.900 3.000
DOL HC42 C4 N5 109.470 3.000
DOL HC41 C4 N5 109.470 3.000
DOL C1 N5 C6 121.000 3.000
DOL C1 N5 C4 112.000 3.000
DOL C6 N5 C4 127.000 3.000
DOL C37 O36 C32 111.800 3.000
DOL O36 C32 HC32 109.470 3.000
DOL O36 C32 C33 109.470 3.000
DOL O36 C32 C30 109.470 3.000
DOL HC32 C32 C33 108.340 3.000
DOL HC32 C32 C30 108.340 3.000
DOL C33 C32 C30 111.000 3.000
DOL C32 C33 HC33 108.340 3.000
DOL C32 C33 C34 111.000 3.000
DOL C32 C33 C35 111.000 3.000
DOL HC33 C33 C34 108.340 3.000
DOL HC33 C33 C35 108.340 3.000
DOL C34 C33 C35 111.000 3.000
DOL C33 C34 H343 109.470 3.000
DOL C33 C34 H342 109.470 3.000
DOL C33 C34 H341 109.470 3.000
DOL H343 C34 H342 109.470 3.000
DOL H343 C34 H341 109.470 3.000
DOL H342 C34 H341 109.470 3.000
DOL C33 C35 H353 109.470 3.000
DOL C33 C35 H352 109.470 3.000
DOL C33 C35 H351 109.470 3.000
DOL H353 C35 H352 109.470 3.000
DOL H353 C35 H351 109.470 3.000
DOL H352 C35 H351 109.470 3.000
DOL C32 C30 HC30 108.340 3.000
DOL C32 C30 C31 111.000 3.000
DOL C32 C30 C29 109.470 3.000
DOL HC30 C30 C31 108.340 3.000
DOL HC30 C30 C29 108.810 3.000
DOL C31 C30 C29 109.470 3.000
DOL C30 C31 H313 109.470 3.000
DOL C30 C31 H312 109.470 3.000
DOL C30 C31 H311 109.470 3.000
DOL H313 C31 H312 109.470 3.000
DOL H313 C31 H311 109.470 3.000
DOL H312 C31 H311 109.470 3.000
DOL C30 C29 HC29 120.000 3.000
DOL C30 C29 C28 120.000 3.000
DOL HC29 C29 C28 120.000 3.000
DOL C29 C28 HC28 120.000 3.000
DOL C29 C28 C26 120.000 3.000
DOL HC28 C28 C26 120.000 3.000
DOL C28 C26 O27 120.500 3.000
DOL C28 C26 N25 120.000 3.000
DOL O27 C26 N25 123.000 3.000
DOL C26 N25 HN25 120.000 3.000
DOL C26 N25 C24 121.500 3.000
DOL HN25 N25 C24 118.500 3.000
DOL N25 C24 H241 109.470 3.000
DOL N25 C24 H242 109.470 3.000
DOL N25 C24 C23 111.600 3.000
DOL H241 C24 H242 107.900 3.000
DOL H241 C24 C23 109.470 3.000
DOL H242 C24 C23 109.470 3.000
DOL C24 C23 HC23 120.000 3.000
DOL C24 C23 C22 120.000 3.000
DOL HC23 C23 C22 120.000 3.000
DOL C23 C22 HC22 120.000 3.000
DOL C23 C22 C20 120.000 3.000
DOL HC22 C22 C20 120.000 3.000
DOL C22 C20 C21 120.000 3.000
DOL C22 C20 C19 120.000 3.000
DOL C21 C20 C19 120.000 3.000
DOL C20 C21 H213 109.470 3.000
DOL C20 C21 H212 109.470 3.000
DOL C20 C21 H211 109.470 3.000
DOL H213 C21 H212 109.470 3.000
DOL H213 C21 H211 109.470 3.000
DOL H212 C21 H211 109.470 3.000
DOL C20 C19 HC19 120.000 3.000
DOL C20 C19 C17 120.500 3.000
DOL HC19 C19 C17 120.000 3.000
DOL C19 C17 HC17 108.810 3.000
DOL C19 C17 O18 109.470 3.000
DOL C19 C17 C16 109.470 3.000
DOL HC17 C17 O18 109.470 3.000
DOL HC17 C17 C16 108.340 3.000
DOL O18 C17 C16 109.470 3.000
DOL C17 O18 HO18 109.470 3.000
DOL C17 C16 H161 109.470 3.000
DOL C17 C16 H162 109.470 3.000
DOL C17 C16 C14 109.470 3.000
DOL H161 C16 H162 107.900 3.000
DOL H161 C16 C14 109.470 3.000
DOL H162 C16 C14 109.470 3.000
DOL C16 C14 O15 120.500 3.000
DOL C16 C14 C13 120.000 3.000
DOL O15 C14 C13 120.500 3.000
DOL C14 C13 H131 109.470 3.000
DOL C14 C13 H132 109.470 3.000
DOL C14 C13 C10 109.500 3.000
DOL H131 C13 H132 107.900 3.000
DOL H131 C13 C10 109.470 3.000
DOL H132 C13 C10 109.470 3.000
DOL C13 C10 O11 126.000 3.000
DOL C13 C10 N9 126.000 3.000
DOL O11 C10 N9 108.000 3.000
DOL C10 O11 C12 108.000 3.000
DOL O11 C12 HC12 126.000 3.000
DOL O11 C12 C8 108.000 3.000
DOL HC12 C12 C8 126.000 3.000
DOL C10 N9 C8 108.000 3.000
DOL N9 C8 C6 126.000 3.000
DOL N9 C8 C12 108.000 3.000
DOL C6 C8 C12 126.000 3.000
DOL C8 C6 O7 120.500 3.000
DOL C8 C6 N5 120.000 3.000
DOL O7 C6 N5 123.000 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
DOL var_1 O38 C37 C1 N5 40.018 20.000 3
DOL var_2 C37 C1 C2 C3 90.000 20.000 3
DOL var_3 C1 C2 S39 O41 67.662 20.000 1
DOL var_4 C2 S39 C42 C43 -179.950 20.000 1
DOL var_5 S39 C42 C43 N44 175.451 20.000 3
DOL var_6 C42 C43 N44 C47 73.111 20.000 1
DOL var_7 C43 N44 C45 C46 87.313 20.000 1
DOL var_8 N44 C45 C46 H461 -178.006 20.000 3
DOL var_9 C43 N44 C47 C48 -179.996 20.000 1
DOL var_10 N44 C47 C48 H481 179.982 20.000 3
DOL var_11 C1 C2 C3 C4 0.000 20.000 3
DOL var_12 C2 C3 C4 N5 30.000 20.000 3
DOL var_13 C37 C1 N5 C6 90.000 20.000 3
DOL var_14 C1 N5 C4 C3 -30.000 20.000 1
DOL var_15 O38 C37 O36 C32 3.792 20.000 1
DOL var_16 C37 O36 C32 C30 -155.072 20.000 1
DOL var_17 O36 C32 C33 C35 -31.591 20.000 3
DOL var_18 C32 C33 C34 H341 -21.594 20.000 3
DOL var_19 C32 C33 C35 H351 143.577 20.000 3
DOL var_20 O36 C32 C30 C29 124.325 20.000 3
DOL var_21 C32 C30 C31 H311 179.957 20.000 3
DOL var_22 C32 C30 C29 C28 -138.816 20.000 1
DOL CONST_1 C30 C29 C28 C26 178.028 0.000 0
DOL var_23 C29 C28 C26 N25 175.087 20.000 1
DOL CONST_2 C28 C26 N25 C24 180.000 0.000 0
DOL var_24 C26 N25 C24 C23 -94.563 20.000 3
DOL var_25 N25 C24 C23 C22 102.941 20.000 1
DOL CONST_3 C24 C23 C22 C20 -178.097 0.000 0
DOL var_26 C23 C22 C20 C19 166.579 20.000 1
DOL var_27 C22 C20 C21 H211 -8.157 20.000 1
DOL CONST_4 C22 C20 C19 C17 -178.510 0.000 0
DOL var_28 C20 C19 C17 C16 162.330 20.000 1
DOL var_29 C19 C17 O18 HO18 -173.467 20.000 1
DOL var_30 C19 C17 C16 C14 -99.220 20.000 3
DOL var_31 C17 C16 C14 C13 -157.737 20.000 3
DOL var_32 C16 C14 C13 C10 -142.530 20.000 3
DOL var_33 C14 C13 C10 N9 -23.513 20.000 2
DOL CONST_5 C13 C10 O11 C12 180.000 0.000 0
DOL CONST_6 C10 O11 C12 C8 0.000 0.000 0
DOL CONST_7 C13 C10 N9 C8 180.000 0.000 0
DOL CONST_8 C10 N9 C8 C6 180.000 0.000 0
DOL CONST_9 N9 C8 C12 O11 0.000 0.000 0
DOL var_34 N9 C8 C6 O7 -49.492 20.000 1
DOL CONST_10 C8 C6 N5 C1 180.000 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
DOL chir_01 C2 C3 S39 C1 negativ
DOL chir_02 S39 C2 O41 O40 positiv
DOL chir_03 N44 C43 C47 C45 negativ
DOL chir_04 C1 N5 C2 C37 positiv
DOL chir_05 C17 C16 O18 C19 positiv
DOL chir_06 C30 C29 C31 C32 negativ
DOL chir_07 C32 C30 C33 O36 negativ
DOL chir_08 C33 C32 C35 C34 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
DOL plan-1 C6 0.020
DOL plan-1 O7 0.020
DOL plan-1 N5 0.020
DOL plan-1 C8 0.020
DOL plan-2 N5 0.020
DOL plan-2 C6 0.020
DOL plan-2 C4 0.020
DOL plan-2 C1 0.020
DOL plan-3 C8 0.020
DOL plan-3 C6 0.020
DOL plan-3 C12 0.020
DOL plan-3 N9 0.020
DOL plan-3 O11 0.020
DOL plan-3 C10 0.020
DOL plan-3 HC12 0.020
DOL plan-3 C13 0.020
DOL plan-4 C14 0.020
DOL plan-4 C13 0.020
DOL plan-4 O15 0.020
DOL plan-4 C16 0.020
DOL plan-5 C19 0.020
DOL plan-5 C17 0.020
DOL plan-5 C20 0.020
DOL plan-5 HC19 0.020
DOL plan-5 C21 0.020
DOL plan-5 C22 0.020
DOL plan-5 HC22 0.020
DOL plan-6 C22 0.020
DOL plan-6 C20 0.020
DOL plan-6 C23 0.020
DOL plan-6 HC22 0.020
DOL plan-6 C24 0.020
DOL plan-6 HC23 0.020
DOL plan-7 N25 0.020
DOL plan-7 C24 0.020
DOL plan-7 C26 0.020
DOL plan-7 HN25 0.020
DOL plan-8 C26 0.020
DOL plan-8 N25 0.020
DOL plan-8 O27 0.020
DOL plan-8 C28 0.020
DOL plan-8 HN25 0.020
DOL plan-8 HC28 0.020
DOL plan-9 C28 0.020
DOL plan-9 C26 0.020
DOL plan-9 C29 0.020
DOL plan-9 HC28 0.020
DOL plan-9 C30 0.020
DOL plan-9 HC29 0.020
DOL plan-10 C37 0.020
DOL plan-10 C1 0.020
DOL plan-10 O36 0.020
DOL plan-10 O38 0.020
# ------------------------------------------------------
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