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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
RGC RGC 'REIDISPONGIOLIDE C ' non-polymer 149 66 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RGC
#
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
RGC O3 O OC -0.500 0.000 0.000 0.000
RGC C36 C C 0.000 -0.694 -0.677 0.790
RGC O2 O OC -0.500 -1.463 -1.598 0.434
RGC C35 C CH2 0.000 -0.719 -0.493 2.285
RGC H351 H H 0.000 -0.010 -1.203 2.715
RGC H352 H H 0.000 -1.727 -0.731 2.629
RGC C34 C CH2 0.000 -0.351 0.926 2.723
RGC H341 H H 0.000 -1.062 1.608 2.251
RGC H342 H H 0.000 0.653 1.133 2.347
RGC C33 C CH1 0.000 -0.381 1.126 4.248
RGC H33 H H 0.000 0.323 0.420 4.710
RGC O33 O O2 0.000 0.022 2.454 4.576
RGC C54 C CH3 0.000 1.331 2.729 4.099
RGC H543 H H 0.000 1.938 3.051 4.904
RGC H542 H H 0.000 1.742 1.851 3.674
RGC H541 H H 0.000 1.285 3.489 3.364
RGC C32 C CH1 0.000 -1.787 0.874 4.833
RGC H32 H H 0.000 -2.081 -0.151 4.569
RGC C46 C CH3 0.000 -1.863 1.005 6.356
RGC H463 H H 0.000 -2.862 0.854 6.675
RGC H462 H H 0.000 -1.236 0.279 6.806
RGC H461 H H 0.000 -1.544 1.973 6.645
RGC C31 C C 0.000 -2.787 1.830 4.178
RGC O31 O O 0.000 -2.455 2.954 3.800
RGC C30 C CH2 0.000 -4.206 1.304 4.011
RGC H301 H H 0.000 -4.601 1.080 5.005
RGC H302 H H 0.000 -4.157 0.385 3.424
RGC C29 C CH2 0.000 -5.123 2.310 3.311
RGC H291 H H 0.000 -4.695 2.509 2.327
RGC H292 H H 0.000 -5.113 3.227 3.904
RGC C28 C CH1 0.000 -6.580 1.812 3.152
RGC H28 H H 0.000 -7.164 2.622 2.692
RGC C45 C CH3 0.000 -7.203 1.500 4.518
RGC H453 H H 0.000 -8.231 1.273 4.397
RGC H452 H H 0.000 -6.709 0.669 4.953
RGC H451 H H 0.000 -7.102 2.341 5.155
RGC C27 C CH1 0.000 -6.611 0.595 2.187
RGC H27 H H 0.000 -6.058 -0.221 2.673
RGC O27 O O2 0.000 -5.911 0.923 0.983
RGC C53 C CH3 0.000 -6.558 1.973 0.283
RGC H533 H H 0.000 -5.856 2.734 0.063
RGC H532 H H 0.000 -6.966 1.596 -0.617
RGC H531 H H 0.000 -7.334 2.370 0.884
RGC C26 C CH1 0.000 -8.015 0.045 1.820
RGC H26 H H 0.000 -8.574 0.847 1.319
RGC C44 C CH3 0.000 -8.813 -0.388 3.053
RGC H443 H H 0.000 -8.252 -1.095 3.609
RGC H442 H H 0.000 -9.013 0.457 3.660
RGC H441 H H 0.000 -9.727 -0.827 2.748
RGC C25 C CH1 0.000 -7.899 -1.129 0.848
RGC H25 H H 0.000 -7.355 -0.795 -0.046
RGC O25 O O2 -0.500 -7.090 -2.191 1.540
RGC C24 C CH1 0.000 -9.270 -1.699 0.413
RGC H24 H H 0.000 -9.722 -2.214 1.273
RGC C43 C CH3 0.000 -10.244 -0.623 -0.074
RGC H433 H H 0.000 -10.101 0.264 0.488
RGC H432 H H 0.000 -10.066 -0.422 -1.099
RGC H431 H H 0.000 -11.239 -0.963 0.052
RGC C23 C C1 0.000 -9.080 -2.705 -0.702
RGC H23 H H 0.000 -8.686 -2.348 -1.639
RGC C22 C C1 0.000 -9.371 -4.011 -0.601
RGC H22 H H 0.000 -9.712 -4.388 0.349
RGC C21 C CH1 0.000 -9.245 -4.976 -1.749
RGC H21 H H 0.000 -8.993 -4.418 -2.661
RGC O21 O O2 0.000 -10.507 -5.616 -1.925
RGC C52 C CH3 0.000 -11.529 -4.674 -2.215
RGC H523 H H 0.000 -12.012 -4.945 -3.117
RGC H522 H H 0.000 -12.233 -4.665 -1.424
RGC H521 H H 0.000 -11.100 -3.711 -2.317
RGC C20 C CH2 0.000 -8.160 -6.040 -1.494
RGC H201 H H 0.000 -8.480 -6.656 -0.651
RGC H202 H H 0.000 -7.233 -5.524 -1.234
RGC C19 C CH1 0.000 -7.923 -6.937 -2.727
RGC H19 H H 0.000 -7.786 -6.281 -3.598
RGC O19 O O2 0.000 -9.070 -7.756 -2.971
RGC C51 C CH3 0.000 -8.874 -8.589 -4.101
RGC H513 H H 0.000 -9.140 -9.583 -3.855
RGC H512 H H 0.000 -9.479 -8.247 -4.899
RGC H511 H H 0.000 -7.856 -8.556 -4.389
RGC C18 C CH1 0.000 -6.697 -7.877 -2.642
RGC H18 H H 0.000 -6.711 -8.513 -3.538
RGC C42 C CH3 0.000 -5.376 -7.103 -2.655
RGC H423 H H 0.000 -5.506 -6.171 -2.167
RGC H422 H H 0.000 -4.631 -7.663 -2.150
RGC H421 H H 0.000 -5.072 -6.936 -3.656
RGC C17 C C1 0.000 -6.739 -8.795 -1.439
RGC H17 H H 0.000 -6.557 -8.370 -0.467
RGC C16 C C1 0.000 -6.991 -10.111 -1.521
RGC H16 H H 0.000 -7.186 -10.500 -2.506
RGC C15 C CH1 0.000 -7.032 -11.108 -0.389
RGC H15 H H 0.000 -8.061 -11.483 -0.296
RGC O15 O O2 0.000 -6.183 -12.206 -0.736
RGC C50 C CH3 0.000 -6.618 -12.833 -1.931
RGC H503 H H 0.000 -6.143 -13.773 -2.027
RGC H502 H H 0.000 -7.667 -12.968 -1.894
RGC H501 H H 0.000 -6.368 -12.223 -2.759
RGC C14 C CH2 0.000 -6.584 -10.580 0.987
RGC H141 H H 0.000 -7.234 -9.741 1.241
RGC H142 H H 0.000 -5.557 -10.225 0.881
RGC C13 C CH1 0.000 -6.651 -11.642 2.107
RGC H13 H H 0.000 -6.019 -12.496 1.826
RGC O13 O O2 0.000 -8.008 -12.082 2.212
RGC C49 C CH3 0.000 -8.873 -11.004 2.531
RGC H493 H H 0.000 -9.468 -10.770 1.688
RGC H492 H H 0.000 -9.498 -11.282 3.339
RGC H491 H H 0.000 -8.296 -10.159 2.804
RGC C12 C CH1 0.000 -6.167 -11.084 3.478
RGC H12 H H 0.000 -6.672 -10.122 3.645
RGC C41 C CH3 0.000 -6.579 -12.034 4.618
RGC H413 H H 0.000 -6.721 -11.479 5.511
RGC H412 H H 0.000 -7.484 -12.525 4.364
RGC H411 H H 0.000 -5.819 -12.757 4.772
RGC C11 C CH1 0.000 -4.638 -10.822 3.480
RGC H11 H H 0.000 -4.388 -10.297 2.547
RGC O11 O O2 -0.500 -3.823 -12.086 3.526
RGC C40 C C 0.000 -2.582 -12.102 3.682
RGC O40 O O -0.500 -1.898 -13.134 3.502
RGC C39 C C1 0.000 -1.948 -10.839 4.107
RGC H39 H H 0.000 -0.878 -10.735 4.043
RGC C10 C CH2 0.000 -4.180 -9.946 4.643
RGC H101 H H 0.000 -4.463 -10.405 5.593
RGC H102 H H 0.000 -4.635 -8.956 4.569
RGC C9 C C 0.000 -2.685 -9.820 4.572
RGC C8 C CH2 0.000 -2.072 -8.522 5.041
RGC H81 H H 0.000 -1.017 -8.699 5.258
RGC H82 H H 0.000 -2.584 -8.213 5.955
RGC C7 C CH1 0.000 -2.201 -7.415 3.980
RGC H7 H H 0.000 -3.204 -7.451 3.532
RGC O7 O O2 0.000 -1.220 -7.670 2.973
RGC C48 C CH3 0.000 0.089 -7.657 3.515
RGC H483 H H 0.000 0.695 -6.995 2.954
RGC H482 H H 0.000 0.049 -7.334 4.522
RGC H481 H H 0.000 0.497 -8.633 3.472
RGC C6 C CH2 0.000 -1.964 -6.030 4.597
RGC H61 H H 0.000 -0.917 -5.972 4.901
RGC H62 H H 0.000 -2.603 -5.941 5.479
RGC C5 C C 0.000 -2.277 -4.900 3.627
RGC C38 C CH3 0.000 -1.073 -4.256 2.993
RGC H383 H H 0.000 -1.347 -3.838 2.058
RGC H382 H H 0.000 -0.706 -3.490 3.626
RGC H381 H H 0.000 -0.318 -4.984 2.845
RGC C4 C C1 0.000 -3.560 -4.544 3.423
RGC H4 H H 0.000 -4.301 -5.105 3.968
RGC C3 C C1 0.000 -4.062 -3.497 2.558
RGC H3 H H 0.000 -3.359 -2.870 2.036
RGC C2 C C1 0.000 -5.374 -3.284 2.386
RGC H2 H H 0.000 -6.091 -3.917 2.881
RGC C1 C C 0.000 -5.839 -2.181 1.516
RGC O1 O O -0.500 -5.100 -1.382 0.900
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
RGC O3 n/a C36 START
RGC C36 O3 C35 .
RGC O2 C36 . .
RGC C35 C36 C34 .
RGC H351 C35 . .
RGC H352 C35 . .
RGC C34 C35 C33 .
RGC H341 C34 . .
RGC H342 C34 . .
RGC C33 C34 C32 .
RGC H33 C33 . .
RGC O33 C33 C54 .
RGC C54 O33 H541 .
RGC H543 C54 . .
RGC H542 C54 . .
RGC H541 C54 . .
RGC C32 C33 C31 .
RGC H32 C32 . .
RGC C46 C32 H461 .
RGC H463 C46 . .
RGC H462 C46 . .
RGC H461 C46 . .
RGC C31 C32 C30 .
RGC O31 C31 . .
RGC C30 C31 C29 .
RGC H301 C30 . .
RGC H302 C30 . .
RGC C29 C30 C28 .
RGC H291 C29 . .
RGC H292 C29 . .
RGC C28 C29 C27 .
RGC H28 C28 . .
RGC C45 C28 H451 .
RGC H453 C45 . .
RGC H452 C45 . .
RGC H451 C45 . .
RGC C27 C28 C26 .
RGC H27 C27 . .
RGC O27 C27 C53 .
RGC C53 O27 H531 .
RGC H533 C53 . .
RGC H532 C53 . .
RGC H531 C53 . .
RGC C26 C27 C25 .
RGC H26 C26 . .
RGC C44 C26 H441 .
RGC H443 C44 . .
RGC H442 C44 . .
RGC H441 C44 . .
RGC C25 C26 C24 .
RGC H25 C25 . .
RGC O25 C25 . .
RGC C24 C25 C23 .
RGC H24 C24 . .
RGC C43 C24 H431 .
RGC H433 C43 . .
RGC H432 C43 . .
RGC H431 C43 . .
RGC C23 C24 C22 .
RGC H23 C23 . .
RGC C22 C23 C21 .
RGC H22 C22 . .
RGC C21 C22 C20 .
RGC H21 C21 . .
RGC O21 C21 C52 .
RGC C52 O21 H521 .
RGC H523 C52 . .
RGC H522 C52 . .
RGC H521 C52 . .
RGC C20 C21 C19 .
RGC H201 C20 . .
RGC H202 C20 . .
RGC C19 C20 C18 .
RGC H19 C19 . .
RGC O19 C19 C51 .
RGC C51 O19 H511 .
RGC H513 C51 . .
RGC H512 C51 . .
RGC H511 C51 . .
RGC C18 C19 C17 .
RGC H18 C18 . .
RGC C42 C18 H421 .
RGC H423 C42 . .
RGC H422 C42 . .
RGC H421 C42 . .
RGC C17 C18 C16 .
RGC H17 C17 . .
RGC C16 C17 C15 .
RGC H16 C16 . .
RGC C15 C16 C14 .
RGC H15 C15 . .
RGC O15 C15 C50 .
RGC C50 O15 H501 .
RGC H503 C50 . .
RGC H502 C50 . .
RGC H501 C50 . .
RGC C14 C15 C13 .
RGC H141 C14 . .
RGC H142 C14 . .
RGC C13 C14 C12 .
RGC H13 C13 . .
RGC O13 C13 C49 .
RGC C49 O13 H491 .
RGC H493 C49 . .
RGC H492 C49 . .
RGC H491 C49 . .
RGC C12 C13 C11 .
RGC H12 C12 . .
RGC C41 C12 H411 .
RGC H413 C41 . .
RGC H412 C41 . .
RGC H411 C41 . .
RGC C11 C12 C10 .
RGC H11 C11 . .
RGC O11 C11 C40 .
RGC C40 O11 C39 .
RGC O40 C40 . .
RGC C39 C40 H39 .
RGC H39 C39 . .
RGC C10 C11 C9 .
RGC H101 C10 . .
RGC H102 C10 . .
RGC C9 C10 C8 .
RGC C8 C9 C7 .
RGC H81 C8 . .
RGC H82 C8 . .
RGC C7 C8 C6 .
RGC H7 C7 . .
RGC O7 C7 C48 .
RGC C48 O7 H481 .
RGC H483 C48 . .
RGC H482 C48 . .
RGC H481 C48 . .
RGC C6 C7 C5 .
RGC H61 C6 . .
RGC H62 C6 . .
RGC C5 C6 C4 .
RGC C38 C5 H381 .
RGC H383 C38 . .
RGC H382 C38 . .
RGC H381 C38 . .
RGC C4 C5 C3 .
RGC H4 C4 . .
RGC C3 C4 C2 .
RGC H3 C3 . .
RGC C2 C3 C1 .
RGC H2 C2 . .
RGC C1 C2 O1 .
RGC O1 C1 . END
RGC C1 O25 . ADD
RGC C9 C39 . 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
RGC O1 C1 deloc 1.220 0.020
RGC C1 O25 deloc 1.454 0.020
RGC C1 C2 single 1.475 0.020
RGC O25 C25 single 1.426 0.020
RGC C2 C3 double 1.330 0.020
RGC H2 C2 single 1.077 0.020
RGC C3 C4 single 1.460 0.020
RGC H3 C3 single 1.077 0.020
RGC C4 C5 double 1.340 0.020
RGC H4 C4 single 1.077 0.020
RGC C38 C5 single 1.500 0.020
RGC C5 C6 single 1.510 0.020
RGC H381 C38 single 1.059 0.020
RGC H382 C38 single 1.059 0.020
RGC H383 C38 single 1.059 0.020
RGC C6 C7 single 1.524 0.020
RGC H61 C6 single 1.092 0.020
RGC H62 C6 single 1.092 0.020
RGC O7 C7 single 1.426 0.020
RGC C7 C8 single 1.524 0.020
RGC H7 C7 single 1.099 0.020
RGC C48 O7 single 1.426 0.020
RGC H481 C48 single 1.059 0.020
RGC H482 C48 single 1.059 0.020
RGC H483 C48 single 1.059 0.020
RGC C8 C9 single 1.510 0.020
RGC H81 C8 single 1.092 0.020
RGC H82 C8 single 1.092 0.020
RGC C9 C39 double 1.340 0.020
RGC C9 C10 single 1.510 0.020
RGC C39 C40 single 1.475 0.020
RGC H39 C39 single 1.077 0.020
RGC O40 C40 deloc 1.220 0.020
RGC C40 O11 deloc 1.454 0.020
RGC C10 C11 single 1.524 0.020
RGC H101 C10 single 1.092 0.020
RGC H102 C10 single 1.092 0.020
RGC O11 C11 single 1.426 0.020
RGC C11 C12 single 1.524 0.020
RGC H11 C11 single 1.099 0.020
RGC C41 C12 single 1.524 0.020
RGC C12 C13 single 1.524 0.020
RGC H12 C12 single 1.099 0.020
RGC H411 C41 single 1.059 0.020
RGC H412 C41 single 1.059 0.020
RGC H413 C41 single 1.059 0.020
RGC O13 C13 single 1.426 0.020
RGC C13 C14 single 1.524 0.020
RGC H13 C13 single 1.099 0.020
RGC C49 O13 single 1.426 0.020
RGC H491 C49 single 1.059 0.020
RGC H492 C49 single 1.059 0.020
RGC H493 C49 single 1.059 0.020
RGC C14 C15 single 1.524 0.020
RGC H141 C14 single 1.092 0.020
RGC H142 C14 single 1.092 0.020
RGC O15 C15 single 1.426 0.020
RGC C15 C16 single 1.510 0.020
RGC H15 C15 single 1.099 0.020
RGC C50 O15 single 1.426 0.020
RGC H501 C50 single 1.059 0.020
RGC H502 C50 single 1.059 0.020
RGC H503 C50 single 1.059 0.020
RGC C16 C17 double 1.330 0.020
RGC H16 C16 single 1.077 0.020
RGC C17 C18 single 1.510 0.020
RGC H17 C17 single 1.077 0.020
RGC C42 C18 single 1.524 0.020
RGC C18 C19 single 1.524 0.020
RGC H18 C18 single 1.099 0.020
RGC H421 C42 single 1.059 0.020
RGC H422 C42 single 1.059 0.020
RGC H423 C42 single 1.059 0.020
RGC O19 C19 single 1.426 0.020
RGC C19 C20 single 1.524 0.020
RGC H19 C19 single 1.099 0.020
RGC C51 O19 single 1.426 0.020
RGC H511 C51 single 1.059 0.020
RGC H512 C51 single 1.059 0.020
RGC H513 C51 single 1.059 0.020
RGC C20 C21 single 1.524 0.020
RGC H201 C20 single 1.092 0.020
RGC H202 C20 single 1.092 0.020
RGC O21 C21 single 1.426 0.020
RGC C21 C22 single 1.510 0.020
RGC H21 C21 single 1.099 0.020
RGC C52 O21 single 1.426 0.020
RGC H521 C52 single 1.059 0.020
RGC H522 C52 single 1.059 0.020
RGC H523 C52 single 1.059 0.020
RGC C22 C23 double 1.330 0.020
RGC H22 C22 single 1.077 0.020
RGC C23 C24 single 1.510 0.020
RGC H23 C23 single 1.077 0.020
RGC C43 C24 single 1.524 0.020
RGC C24 C25 single 1.524 0.020
RGC H24 C24 single 1.099 0.020
RGC H431 C43 single 1.059 0.020
RGC H432 C43 single 1.059 0.020
RGC H433 C43 single 1.059 0.020
RGC C25 C26 single 1.524 0.020
RGC H25 C25 single 1.099 0.020
RGC C44 C26 single 1.524 0.020
RGC C26 C27 single 1.524 0.020
RGC H26 C26 single 1.099 0.020
RGC H441 C44 single 1.059 0.020
RGC H442 C44 single 1.059 0.020
RGC H443 C44 single 1.059 0.020
RGC O27 C27 single 1.426 0.020
RGC C27 C28 single 1.524 0.020
RGC H27 C27 single 1.099 0.020
RGC C53 O27 single 1.426 0.020
RGC H531 C53 single 1.059 0.020
RGC H532 C53 single 1.059 0.020
RGC H533 C53 single 1.059 0.020
RGC C45 C28 single 1.524 0.020
RGC C28 C29 single 1.524 0.020
RGC H28 C28 single 1.099 0.020
RGC H451 C45 single 1.059 0.020
RGC H452 C45 single 1.059 0.020
RGC H453 C45 single 1.059 0.020
RGC C29 C30 single 1.524 0.020
RGC H291 C29 single 1.092 0.020
RGC H292 C29 single 1.092 0.020
RGC C30 C31 single 1.510 0.020
RGC H301 C30 single 1.092 0.020
RGC H302 C30 single 1.092 0.020
RGC O31 C31 double 1.220 0.020
RGC C31 C32 single 1.500 0.020
RGC C46 C32 single 1.524 0.020
RGC C32 C33 single 1.524 0.020
RGC H32 C32 single 1.099 0.020
RGC H461 C46 single 1.059 0.020
RGC H462 C46 single 1.059 0.020
RGC H463 C46 single 1.059 0.020
RGC O33 C33 single 1.426 0.020
RGC C33 C34 single 1.524 0.020
RGC H33 C33 single 1.099 0.020
RGC C54 O33 single 1.426 0.020
RGC H541 C54 single 1.059 0.020
RGC H542 C54 single 1.059 0.020
RGC H543 C54 single 1.059 0.020
RGC C34 C35 single 1.524 0.020
RGC H341 C34 single 1.092 0.020
RGC H342 C34 single 1.092 0.020
RGC C35 C36 single 1.510 0.020
RGC H351 C35 single 1.092 0.020
RGC H352 C35 single 1.092 0.020
RGC O2 C36 deloc 1.250 0.020
RGC C36 O3 deloc 1.250 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
RGC O3 C36 O2 123.000 3.000
RGC O3 C36 C35 118.500 3.000
RGC O2 C36 C35 118.500 3.000
RGC C36 C35 H351 109.470 3.000
RGC C36 C35 H352 109.470 3.000
RGC C36 C35 C34 109.470 3.000
RGC H351 C35 H352 107.900 3.000
RGC H351 C35 C34 109.470 3.000
RGC H352 C35 C34 109.470 3.000
RGC C35 C34 H341 109.470 3.000
RGC C35 C34 H342 109.470 3.000
RGC C35 C34 C33 111.000 3.000
RGC H341 C34 H342 107.900 3.000
RGC H341 C34 C33 109.470 3.000
RGC H342 C34 C33 109.470 3.000
RGC C34 C33 H33 108.340 3.000
RGC C34 C33 O33 109.470 3.000
RGC C34 C33 C32 111.000 3.000
RGC H33 C33 O33 109.470 3.000
RGC H33 C33 C32 108.340 3.000
RGC O33 C33 C32 109.470 3.000
RGC C33 O33 C54 111.800 3.000
RGC O33 C54 H543 109.470 3.000
RGC O33 C54 H542 109.470 3.000
RGC O33 C54 H541 109.470 3.000
RGC H543 C54 H542 109.470 3.000
RGC H543 C54 H541 109.470 3.000
RGC H542 C54 H541 109.470 3.000
RGC C33 C32 H32 108.340 3.000
RGC C33 C32 C46 111.000 3.000
RGC C33 C32 C31 109.470 3.000
RGC H32 C32 C46 108.340 3.000
RGC H32 C32 C31 108.810 3.000
RGC C46 C32 C31 109.470 3.000
RGC C32 C46 H463 109.470 3.000
RGC C32 C46 H462 109.470 3.000
RGC C32 C46 H461 109.470 3.000
RGC H463 C46 H462 109.470 3.000
RGC H463 C46 H461 109.470 3.000
RGC H462 C46 H461 109.470 3.000
RGC C32 C31 O31 120.500 3.000
RGC C32 C31 C30 120.000 3.000
RGC O31 C31 C30 120.500 3.000
RGC C31 C30 H301 109.470 3.000
RGC C31 C30 H302 109.470 3.000
RGC C31 C30 C29 109.470 3.000
RGC H301 C30 H302 107.900 3.000
RGC H301 C30 C29 109.470 3.000
RGC H302 C30 C29 109.470 3.000
RGC C30 C29 H291 109.470 3.000
RGC C30 C29 H292 109.470 3.000
RGC C30 C29 C28 111.000 3.000
RGC H291 C29 H292 107.900 3.000
RGC H291 C29 C28 109.470 3.000
RGC H292 C29 C28 109.470 3.000
RGC C29 C28 H28 108.340 3.000
RGC C29 C28 C45 111.000 3.000
RGC C29 C28 C27 111.000 3.000
RGC H28 C28 C45 108.340 3.000
RGC H28 C28 C27 108.340 3.000
RGC C45 C28 C27 111.000 3.000
RGC C28 C45 H453 109.470 3.000
RGC C28 C45 H452 109.470 3.000
RGC C28 C45 H451 109.470 3.000
RGC H453 C45 H452 109.470 3.000
RGC H453 C45 H451 109.470 3.000
RGC H452 C45 H451 109.470 3.000
RGC C28 C27 H27 108.340 3.000
RGC C28 C27 O27 109.470 3.000
RGC C28 C27 C26 111.000 3.000
RGC H27 C27 O27 109.470 3.000
RGC H27 C27 C26 108.340 3.000
RGC O27 C27 C26 109.470 3.000
RGC C27 O27 C53 111.800 3.000
RGC O27 C53 H533 109.470 3.000
RGC O27 C53 H532 109.470 3.000
RGC O27 C53 H531 109.470 3.000
RGC H533 C53 H532 109.470 3.000
RGC H533 C53 H531 109.470 3.000
RGC H532 C53 H531 109.470 3.000
RGC C27 C26 H26 108.340 3.000
RGC C27 C26 C44 111.000 3.000
RGC C27 C26 C25 111.000 3.000
RGC H26 C26 C44 108.340 3.000
RGC H26 C26 C25 108.340 3.000
RGC C44 C26 C25 111.000 3.000
RGC C26 C44 H443 109.470 3.000
RGC C26 C44 H442 109.470 3.000
RGC C26 C44 H441 109.470 3.000
RGC H443 C44 H442 109.470 3.000
RGC H443 C44 H441 109.470 3.000
RGC H442 C44 H441 109.470 3.000
RGC C26 C25 H25 108.340 3.000
RGC C26 C25 O25 109.470 3.000
RGC C26 C25 C24 111.000 3.000
RGC H25 C25 O25 109.470 3.000
RGC H25 C25 C24 108.340 3.000
RGC O25 C25 C24 109.470 3.000
RGC C25 O25 C1 111.800 3.000
RGC C25 C24 H24 108.340 3.000
RGC C25 C24 C43 111.000 3.000
RGC C25 C24 C23 109.470 3.000
RGC H24 C24 C43 108.340 3.000
RGC H24 C24 C23 108.810 3.000
RGC C43 C24 C23 109.470 3.000
RGC C24 C43 H433 109.470 3.000
RGC C24 C43 H432 109.470 3.000
RGC C24 C43 H431 109.470 3.000
RGC H433 C43 H432 109.470 3.000
RGC H433 C43 H431 109.470 3.000
RGC H432 C43 H431 109.470 3.000
RGC C24 C23 H23 120.000 3.000
RGC C24 C23 C22 120.000 3.000
RGC H23 C23 C22 120.000 3.000
RGC C23 C22 H22 120.000 3.000
RGC C23 C22 C21 120.000 3.000
RGC H22 C22 C21 120.000 3.000
RGC C22 C21 H21 108.810 3.000
RGC C22 C21 O21 109.500 3.000
RGC C22 C21 C20 109.470 3.000
RGC H21 C21 O21 109.470 3.000
RGC H21 C21 C20 108.340 3.000
RGC O21 C21 C20 109.470 3.000
RGC C21 O21 C52 111.800 3.000
RGC O21 C52 H523 109.470 3.000
RGC O21 C52 H522 109.470 3.000
RGC O21 C52 H521 109.470 3.000
RGC H523 C52 H522 109.470 3.000
RGC H523 C52 H521 109.470 3.000
RGC H522 C52 H521 109.470 3.000
RGC C21 C20 H201 109.470 3.000
RGC C21 C20 H202 109.470 3.000
RGC C21 C20 C19 111.000 3.000
RGC H201 C20 H202 107.900 3.000
RGC H201 C20 C19 109.470 3.000
RGC H202 C20 C19 109.470 3.000
RGC C20 C19 H19 108.340 3.000
RGC C20 C19 O19 109.470 3.000
RGC C20 C19 C18 111.000 3.000
RGC H19 C19 O19 109.470 3.000
RGC H19 C19 C18 108.340 3.000
RGC O19 C19 C18 109.470 3.000
RGC C19 O19 C51 111.800 3.000
RGC O19 C51 H513 109.470 3.000
RGC O19 C51 H512 109.470 3.000
RGC O19 C51 H511 109.470 3.000
RGC H513 C51 H512 109.470 3.000
RGC H513 C51 H511 109.470 3.000
RGC H512 C51 H511 109.470 3.000
RGC C19 C18 H18 108.340 3.000
RGC C19 C18 C42 111.000 3.000
RGC C19 C18 C17 109.470 3.000
RGC H18 C18 C42 108.340 3.000
RGC H18 C18 C17 108.810 3.000
RGC C42 C18 C17 109.470 3.000
RGC C18 C42 H423 109.470 3.000
RGC C18 C42 H422 109.470 3.000
RGC C18 C42 H421 109.470 3.000
RGC H423 C42 H422 109.470 3.000
RGC H423 C42 H421 109.470 3.000
RGC H422 C42 H421 109.470 3.000
RGC C18 C17 H17 120.000 3.000
RGC C18 C17 C16 120.000 3.000
RGC H17 C17 C16 120.000 3.000
RGC C17 C16 H16 120.000 3.000
RGC C17 C16 C15 120.000 3.000
RGC H16 C16 C15 120.000 3.000
RGC C16 C15 H15 108.810 3.000
RGC C16 C15 O15 109.500 3.000
RGC C16 C15 C14 109.470 3.000
RGC H15 C15 O15 109.470 3.000
RGC H15 C15 C14 108.340 3.000
RGC O15 C15 C14 109.470 3.000
RGC C15 O15 C50 111.800 3.000
RGC O15 C50 H503 109.470 3.000
RGC O15 C50 H502 109.470 3.000
RGC O15 C50 H501 109.470 3.000
RGC H503 C50 H502 109.470 3.000
RGC H503 C50 H501 109.470 3.000
RGC H502 C50 H501 109.470 3.000
RGC C15 C14 H141 109.470 3.000
RGC C15 C14 H142 109.470 3.000
RGC C15 C14 C13 111.000 3.000
RGC H141 C14 H142 107.900 3.000
RGC H141 C14 C13 109.470 3.000
RGC H142 C14 C13 109.470 3.000
RGC C14 C13 H13 108.340 3.000
RGC C14 C13 O13 109.470 3.000
RGC C14 C13 C12 111.000 3.000
RGC H13 C13 O13 109.470 3.000
RGC H13 C13 C12 108.340 3.000
RGC O13 C13 C12 109.470 3.000
RGC C13 O13 C49 111.800 3.000
RGC O13 C49 H493 109.470 3.000
RGC O13 C49 H492 109.470 3.000
RGC O13 C49 H491 109.470 3.000
RGC H493 C49 H492 109.470 3.000
RGC H493 C49 H491 109.470 3.000
RGC H492 C49 H491 109.470 3.000
RGC C13 C12 H12 108.340 3.000
RGC C13 C12 C41 111.000 3.000
RGC C13 C12 C11 111.000 3.000
RGC H12 C12 C41 108.340 3.000
RGC H12 C12 C11 108.340 3.000
RGC C41 C12 C11 111.000 3.000
RGC C12 C41 H413 109.470 3.000
RGC C12 C41 H412 109.470 3.000
RGC C12 C41 H411 109.470 3.000
RGC H413 C41 H412 109.470 3.000
RGC H413 C41 H411 109.470 3.000
RGC H412 C41 H411 109.470 3.000
RGC C12 C11 H11 108.340 3.000
RGC C12 C11 O11 109.470 3.000
RGC C12 C11 C10 111.000 3.000
RGC H11 C11 O11 109.470 3.000
RGC H11 C11 C10 108.340 3.000
RGC O11 C11 C10 109.470 3.000
RGC C11 O11 C40 111.800 3.000
RGC O11 C40 O40 119.000 3.000
RGC O11 C40 C39 120.000 3.000
RGC O40 C40 C39 120.500 3.000
RGC C40 C39 H39 120.000 3.000
RGC C40 C39 C9 120.000 3.000
RGC H39 C39 C9 120.000 3.000
RGC C11 C10 H101 109.470 3.000
RGC C11 C10 H102 109.470 3.000
RGC C11 C10 C9 109.470 3.000
RGC H101 C10 H102 107.900 3.000
RGC H101 C10 C9 109.470 3.000
RGC H102 C10 C9 109.470 3.000
RGC C10 C9 C8 120.000 3.000
RGC C10 C9 C39 120.000 3.000
RGC C8 C9 C39 120.000 3.000
RGC C9 C8 H81 109.470 3.000
RGC C9 C8 H82 109.470 3.000
RGC C9 C8 C7 109.470 3.000
RGC H81 C8 H82 107.900 3.000
RGC H81 C8 C7 109.470 3.000
RGC H82 C8 C7 109.470 3.000
RGC C8 C7 H7 108.340 3.000
RGC C8 C7 O7 109.470 3.000
RGC C8 C7 C6 109.470 3.000
RGC H7 C7 O7 109.470 3.000
RGC H7 C7 C6 108.340 3.000
RGC O7 C7 C6 109.470 3.000
RGC C7 O7 C48 111.800 3.000
RGC O7 C48 H483 109.470 3.000
RGC O7 C48 H482 109.470 3.000
RGC O7 C48 H481 109.470 3.000
RGC H483 C48 H482 109.470 3.000
RGC H483 C48 H481 109.470 3.000
RGC H482 C48 H481 109.470 3.000
RGC C7 C6 H61 109.470 3.000
RGC C7 C6 H62 109.470 3.000
RGC C7 C6 C5 109.470 3.000
RGC H61 C6 H62 107.900 3.000
RGC H61 C6 C5 109.470 3.000
RGC H62 C6 C5 109.470 3.000
RGC C6 C5 C38 120.000 3.000
RGC C6 C5 C4 120.000 3.000
RGC C38 C5 C4 120.000 3.000
RGC C5 C38 H383 109.470 3.000
RGC C5 C38 H382 109.470 3.000
RGC C5 C38 H381 109.470 3.000
RGC H383 C38 H382 109.470 3.000
RGC H383 C38 H381 109.470 3.000
RGC H382 C38 H381 109.470 3.000
RGC C5 C4 H4 120.000 3.000
RGC C5 C4 C3 120.000 3.000
RGC H4 C4 C3 120.000 3.000
RGC C4 C3 H3 120.000 3.000
RGC C4 C3 C2 120.000 3.000
RGC H3 C3 C2 120.000 3.000
RGC C3 C2 H2 120.000 3.000
RGC C3 C2 C1 120.000 3.000
RGC H2 C2 C1 120.000 3.000
RGC C2 C1 O1 120.500 3.000
RGC C2 C1 O25 120.000 3.000
RGC O1 C1 O25 119.000 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
RGC var_1 O3 C36 C35 C34 26.015 20.000 3
RGC var_2 C36 C35 C34 C33 179.664 20.000 3
RGC var_3 C35 C34 C33 C32 -61.126 20.000 3
RGC var_4 C34 C33 O33 C54 -58.967 20.000 1
RGC var_5 C33 O33 C54 H541 115.346 20.000 1
RGC var_6 C34 C33 C32 C31 -58.786 20.000 3
RGC var_7 C33 C32 C46 H461 57.900 20.000 3
RGC var_8 C33 C32 C31 C30 147.964 20.000 3
RGC var_9 C32 C31 C30 C29 -178.303 20.000 3
RGC var_10 C31 C30 C29 C28 -178.924 20.000 3
RGC var_11 C30 C29 C28 C27 -65.892 20.000 3
RGC var_12 C29 C28 C45 H451 53.350 20.000 3
RGC var_13 C29 C28 C27 C26 -175.021 20.000 3
RGC var_14 C28 C27 O27 C53 -64.002 20.000 1
RGC var_15 C27 O27 C53 H531 8.247 20.000 1
RGC var_16 C28 C27 C26 C25 178.906 20.000 3
RGC var_17 C27 C26 C44 H441 -175.448 20.000 3
RGC var_18 C27 C26 C25 C24 -178.449 20.000 3
RGC var_19 C26 C25 O25 C1 -85.014 20.000 1
RGC var_20 C26 C25 C24 C23 171.287 20.000 3
RGC var_21 C25 C24 C43 H431 -155.142 20.000 3
RGC var_22 C25 C24 C23 C22 115.750 20.000 1
RGC CONST_1 C24 C23 C22 C21 176.510 0.000 0
RGC var_23 C23 C22 C21 C20 114.892 20.000 1
RGC var_24 C22 C21 O21 C52 60.012 20.000 1
RGC var_25 C21 O21 C52 H521 4.966 20.000 1
RGC var_26 C22 C21 C20 C19 -173.903 20.000 3
RGC var_27 C21 C20 C19 C18 170.377 20.000 3
RGC var_28 C20 C19 O19 C51 -179.980 20.000 1
RGC var_29 C19 O19 C51 H511 11.274 20.000 1
RGC var_30 C20 C19 C18 C17 56.813 20.000 3
RGC var_31 C19 C18 C42 H421 -86.974 20.000 3
RGC var_32 C19 C18 C17 C16 107.300 20.000 1
RGC CONST_2 C18 C17 C16 C15 178.922 0.000 0
RGC var_33 C17 C16 C15 C14 -7.192 20.000 1
RGC var_34 C16 C15 O15 C50 -60.001 20.000 1
RGC var_35 C15 O15 C50 H501 74.708 20.000 1
RGC var_36 C16 C15 C14 C13 179.845 20.000 3
RGC var_37 C15 C14 C13 C12 178.952 20.000 3
RGC var_38 C14 C13 O13 C49 -60.020 20.000 1
RGC var_39 C13 O13 C49 H491 -11.000 20.000 1
RGC var_40 C14 C13 C12 C11 -69.845 20.000 3
RGC var_41 C13 C12 C41 H411 89.277 20.000 3
RGC var_42 C13 C12 C11 C10 164.798 20.000 3
RGC var_43 C12 C11 O11 C40 180.000 20.000 1
RGC var_44 C11 O11 C40 C39 0.000 20.000 1
RGC var_45 O11 C40 C39 C9 0.000 20.000 1
RGC var_46 C12 C11 C10 C9 180.000 20.000 3
RGC var_47 C11 C10 C9 C8 150.000 20.000 3
RGC var_48 C10 C9 C39 C40 0.000 20.000 1
RGC var_49 C10 C9 C8 C7 -78.771 20.000 3
RGC var_50 C9 C8 C7 C6 163.281 20.000 3
RGC var_51 C8 C7 O7 C48 -60.058 20.000 1
RGC var_52 C7 O7 C48 H481 112.541 20.000 1
RGC var_53 C8 C7 C6 C5 -171.844 20.000 3
RGC var_54 C7 C6 C5 C4 78.866 20.000 3
RGC var_55 C6 C5 C38 H381 33.866 20.000 1
RGC CONST_3 C6 C5 C4 C3 179.404 0.000 0
RGC var_56 C5 C4 C3 C2 176.421 20.000 1
RGC CONST_4 C4 C3 C2 C1 178.538 0.000 0
RGC var_57 C3 C2 C1 O1 -0.402 20.000 1
RGC var_58 C2 C1 O25 C25 175.052 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
RGC chir_01 C7 C6 O7 C8 negativ
RGC chir_02 C11 C10 O11 C12 negativ
RGC chir_03 C12 C11 C41 C13 positiv
RGC chir_04 C13 C12 O13 C14 negativ
RGC chir_05 C15 C14 O15 C16 positiv
RGC chir_06 C18 C17 C42 C19 positiv
RGC chir_07 C19 C18 O19 C20 negativ
RGC chir_08 C21 C20 O21 C22 negativ
RGC chir_09 C24 C23 C43 C25 positiv
RGC chir_10 C25 O25 C24 C26 negativ
RGC chir_11 C26 C25 C44 C27 negativ
RGC chir_12 C27 C26 O27 C28 negativ
RGC chir_13 C28 C27 C45 C29 negativ
RGC chir_14 C32 C31 C46 C33 positiv
RGC chir_15 C33 C32 O33 C34 positiv
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
RGC plan-1 C1 0.020
RGC plan-1 O1 0.020
RGC plan-1 O25 0.020
RGC plan-1 C2 0.020
RGC plan-1 H2 0.020
RGC plan-2 C2 0.020
RGC plan-2 C1 0.020
RGC plan-2 C3 0.020
RGC plan-2 H2 0.020
RGC plan-2 C4 0.020
RGC plan-2 H3 0.020
RGC plan-2 H4 0.020
RGC plan-3 C4 0.020
RGC plan-3 C3 0.020
RGC plan-3 C5 0.020
RGC plan-3 H4 0.020
RGC plan-3 C38 0.020
RGC plan-3 C6 0.020
RGC plan-3 H3 0.020
RGC plan-4 C9 0.020
RGC plan-4 C8 0.020
RGC plan-4 C39 0.020
RGC plan-4 C10 0.020
RGC plan-4 H39 0.020
RGC plan-5 C39 0.020
RGC plan-5 C9 0.020
RGC plan-5 C40 0.020
RGC plan-5 H39 0.020
RGC plan-6 C40 0.020
RGC plan-6 C39 0.020
RGC plan-6 O40 0.020
RGC plan-6 O11 0.020
RGC plan-6 H39 0.020
RGC plan-7 C16 0.020
RGC plan-7 C15 0.020
RGC plan-7 C17 0.020
RGC plan-7 H16 0.020
RGC plan-7 C18 0.020
RGC plan-7 H17 0.020
RGC plan-8 C22 0.020
RGC plan-8 C21 0.020
RGC plan-8 C23 0.020
RGC plan-8 H22 0.020
RGC plan-8 C24 0.020
RGC plan-8 H23 0.020
RGC plan-9 C31 0.020
RGC plan-9 C30 0.020
RGC plan-9 O31 0.020
RGC plan-9 C32 0.020
RGC plan-10 C36 0.020
RGC plan-10 C35 0.020
RGC plan-10 O2 0.020
RGC plan-10 O3 0.020
# ------------------------------------------------------
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