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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
REM REM 'Nalpha-[(2S)-2-benzyl-3-(tert-butyls' non-polymer 94 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_REM
#
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
REM O14 O O 0.000 0.000 0.000 0.000
REM C13 C C 0.000 -0.917 0.001 0.795
REM N24 N NH1 0.000 -0.680 0.266 2.095
REM HN24 H H 0.000 -1.443 0.266 2.757
REM C21 C CH1 0.000 0.683 0.555 2.548
REM H21 H H 0.000 1.220 1.109 1.765
REM C27 C CH2 0.000 0.629 1.397 3.823
REM H27 H H 0.000 1.641 1.536 4.211
REM H27A H H 0.000 0.021 0.885 4.572
REM C28 C CH1 0.000 0.011 2.762 3.508
REM H28 H H 0.000 -0.971 2.618 3.036
REM C29 C CH2 0.000 0.928 3.529 2.553
REM H29 H H 0.000 1.048 2.960 1.629
REM H29A H H 0.000 1.904 3.671 3.022
REM C30 C CH2 0.000 0.309 4.892 2.238
REM H30 H H 0.000 -0.666 4.748 1.768
REM H30A H H 0.000 0.964 5.439 1.556
REM C31 C CH2 0.000 0.140 5.688 3.534
REM H31 H H 0.000 -0.300 6.662 3.308
REM H31A H H 0.000 1.116 5.832 4.002
REM C32 C CH2 0.000 -0.777 4.921 4.488
REM H32 H H 0.000 -1.753 4.779 4.019
REM H32A H H 0.000 -0.898 5.489 5.412
REM C33 C CH2 0.000 -0.158 3.557 4.803
REM H33A H H 0.000 -0.812 3.010 5.485
REM H33 H H 0.000 0.817 3.700 5.273
REM C22 C CH1 0.000 1.414 -0.759 2.835
REM H22 H H 0.000 2.436 -0.543 3.175
REM C23 C CH1 0.000 1.467 -1.602 1.560
REM H23 H H 0.000 0.444 -1.818 1.221
REM O26 O OH1 0.000 2.164 -0.882 0.541
REM HO26 H H 0.000 3.064 -0.691 0.840
REM C34 C CH1 0.000 2.197 -2.916 1.847
REM H34 H H 0.000 2.058 -3.348 2.847
REM C35 C CH2 0.000 3.568 -3.118 1.197
REM H35 H H 0.000 4.333 -3.814 1.548
REM H35A H H 0.000 3.975 -2.510 0.387
REM C36 C CH2 0.000 2.357 -3.903 0.689
REM H36A H H 0.000 2.073 -4.904 1.021
REM H36 H H 0.000 1.715 -3.600 -0.140
REM O25 O OH1 0.000 0.715 -1.479 3.853
REM HO25 H H 0.000 -0.184 -1.669 3.553
REM C12 C CH1 0.000 -2.319 -0.296 0.328
REM H12 H H 0.000 -2.967 0.565 0.545
REM C15 C CH2 0.000 -2.849 -1.530 1.061
REM H15 H H 0.000 -2.771 -1.375 2.139
REM H15A H H 0.000 -2.257 -2.403 0.777
REM C16 C CR5 0.000 -4.292 -1.755 0.687
REM N17 N NR15 0.000 -5.390 -1.327 1.383
REM HN17 H H 0.000 -5.387 -0.786 2.271
REM C19 C CR15 0.000 -6.480 -1.738 0.699
REM H19 H H 0.000 -7.510 -1.554 0.982
REM N20 N NRD5 0.000 -6.088 -2.395 -0.358
REM C18 C CR15 0.000 -4.748 -2.420 -0.391
REM H18 H H 0.000 -4.138 -2.893 -1.152
REM N11 N NH1 0.000 -2.310 -0.550 -1.114
REM HN11 H H 0.000 -1.468 -0.880 -1.564
REM C2 C C 0.000 -3.427 -0.342 -1.840
REM O3 O O 0.000 -4.437 0.055 -1.301
REM C1 C CH1 0.000 -3.417 -0.603 -3.325
REM H1 H H 0.000 -2.665 0.037 -3.805
REM C37 C CH2 0.000 -3.077 -2.072 -3.583
REM H37 H H 0.000 -3.882 -2.704 -3.201
REM H37A H H 0.000 -2.145 -2.324 -3.072
REM S38 S ST 0.000 -2.886 -2.345 -5.366
REM O40 O OS 0.000 -4.168 -2.272 -5.975
REM C39 C CT 0.000 -2.316 -4.066 -5.423
REM C42 C CH3 0.000 -1.000 -4.193 -4.652
REM H42B H H 0.000 -0.667 -5.199 -4.684
REM H42A H H 0.000 -0.269 -3.566 -5.092
REM H42 H H 0.000 -1.151 -3.905 -3.644
REM C43 C CH3 0.000 -2.096 -4.483 -6.878
REM H43B H H 0.000 -1.762 -5.488 -6.912
REM H43A H H 0.000 -3.006 -4.396 -7.413
REM H43 H H 0.000 -1.366 -3.855 -7.320
REM C44 C CH3 0.000 -3.370 -4.974 -4.786
REM H44B H H 0.000 -3.037 -5.979 -4.819
REM H44A H H 0.000 -3.523 -4.686 -3.778
REM H44 H H 0.000 -4.281 -4.887 -5.319
REM O41 O OS 0.000 -1.843 -1.506 -5.843
REM C4 C CH2 0.000 -4.799 -0.291 -3.906
REM H4 H H 0.000 -5.561 -0.839 -3.347
REM H4A H H 0.000 -4.830 -0.594 -4.954
REM C5 C CR6 0.000 -5.064 1.189 -3.801
REM C6 C CR16 0.000 -5.821 1.684 -2.757
REM H6 H H 0.000 -6.227 1.007 -2.014
REM C8 C CR16 0.000 -6.061 3.042 -2.659
REM H8 H H 0.000 -6.648 3.430 -1.836
REM C10 C CR16 0.000 -5.551 3.904 -3.612
REM H10 H H 0.000 -5.742 4.968 -3.537
REM C9 C CR16 0.000 -4.798 3.409 -4.660
REM H9 H H 0.000 -4.399 4.084 -5.406
REM C7 C CR16 0.000 -4.555 2.051 -4.755
REM H7 H H 0.000 -3.965 1.663 -5.576
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
REM O14 n/a C13 START
REM C13 O14 C12 .
REM N24 C13 C21 .
REM HN24 N24 . .
REM C21 N24 C22 .
REM H21 C21 . .
REM C27 C21 C28 .
REM H27 C27 . .
REM H27A C27 . .
REM C28 C27 C29 .
REM H28 C28 . .
REM C29 C28 C30 .
REM H29 C29 . .
REM H29A C29 . .
REM C30 C29 C31 .
REM H30 C30 . .
REM H30A C30 . .
REM C31 C30 C32 .
REM H31 C31 . .
REM H31A C31 . .
REM C32 C31 C33 .
REM H32 C32 . .
REM H32A C32 . .
REM C33 C32 H33 .
REM H33A C33 . .
REM H33 C33 . .
REM C22 C21 O25 .
REM H22 C22 . .
REM C23 C22 C34 .
REM H23 C23 . .
REM O26 C23 HO26 .
REM HO26 O26 . .
REM C34 C23 C35 .
REM H34 C34 . .
REM C35 C34 C36 .
REM H35 C35 . .
REM H35A C35 . .
REM C36 C35 H36 .
REM H36A C36 . .
REM H36 C36 . .
REM O25 C22 HO25 .
REM HO25 O25 . .
REM C12 C13 N11 .
REM H12 C12 . .
REM C15 C12 C16 .
REM H15 C15 . .
REM H15A C15 . .
REM C16 C15 N17 .
REM N17 C16 C19 .
REM HN17 N17 . .
REM C19 N17 N20 .
REM H19 C19 . .
REM N20 C19 C18 .
REM C18 N20 H18 .
REM H18 C18 . .
REM N11 C12 C2 .
REM HN11 N11 . .
REM C2 N11 C1 .
REM O3 C2 . .
REM C1 C2 C4 .
REM H1 C1 . .
REM C37 C1 S38 .
REM H37 C37 . .
REM H37A C37 . .
REM S38 C37 O41 .
REM O40 S38 . .
REM C39 S38 C44 .
REM C42 C39 H42 .
REM H42B C42 . .
REM H42A C42 . .
REM H42 C42 . .
REM C43 C39 H43 .
REM H43B C43 . .
REM H43A C43 . .
REM H43 C43 . .
REM C44 C39 H44 .
REM H44B C44 . .
REM H44A C44 . .
REM H44 C44 . .
REM O41 S38 . .
REM C4 C1 C5 .
REM H4 C4 . .
REM H4A C4 . .
REM C5 C4 C6 .
REM C6 C5 C8 .
REM H6 C6 . .
REM C8 C6 C10 .
REM H8 C8 . .
REM C10 C8 C9 .
REM H10 C10 . .
REM C9 C10 C7 .
REM H9 C9 . .
REM C7 C9 H7 .
REM H7 C7 . END
REM C5 C7 . ADD
REM C16 C18 . ADD
REM C34 C36 . ADD
REM C28 C33 . 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
REM O41 S38 double 1.436 0.020
REM O40 S38 double 1.436 0.020
REM C39 S38 single 1.662 0.020
REM S38 C37 single 1.662 0.020
REM C44 C39 single 1.524 0.020
REM C43 C39 single 1.524 0.020
REM C42 C39 single 1.524 0.020
REM C37 C1 single 1.524 0.020
REM C4 C1 single 1.524 0.020
REM C1 C2 single 1.500 0.020
REM C5 C4 single 1.511 0.020
REM C5 C7 double 1.390 0.020
REM C6 C5 single 1.390 0.020
REM C7 C9 single 1.390 0.020
REM C9 C10 double 1.390 0.020
REM C10 C8 single 1.390 0.020
REM C8 C6 double 1.390 0.020
REM O3 C2 double 1.220 0.020
REM C2 N11 single 1.330 0.020
REM N11 C12 single 1.450 0.020
REM C15 C12 single 1.524 0.020
REM C12 C13 single 1.500 0.020
REM C16 C15 single 1.510 0.020
REM C16 C18 double 1.387 0.020
REM N17 C16 single 1.340 0.020
REM C18 N20 single 1.350 0.020
REM N20 C19 double 1.350 0.020
REM C19 N17 single 1.350 0.020
REM C13 O14 double 1.220 0.020
REM N24 C13 single 1.330 0.020
REM C21 N24 single 1.450 0.020
REM C22 C21 single 1.524 0.020
REM C27 C21 single 1.524 0.020
REM O25 C22 single 1.432 0.020
REM C23 C22 single 1.524 0.020
REM C34 C23 single 1.524 0.020
REM O26 C23 single 1.432 0.020
REM C34 C36 single 1.524 0.020
REM C35 C34 single 1.524 0.020
REM C36 C35 single 1.524 0.020
REM C28 C27 single 1.524 0.020
REM C28 C33 single 1.524 0.020
REM C29 C28 single 1.524 0.020
REM C33 C32 single 1.524 0.020
REM C32 C31 single 1.524 0.020
REM C31 C30 single 1.524 0.020
REM C30 C29 single 1.524 0.020
REM H44 C44 single 1.059 0.020
REM H44A C44 single 1.059 0.020
REM H44B C44 single 1.059 0.020
REM H43 C43 single 1.059 0.020
REM H43A C43 single 1.059 0.020
REM H43B C43 single 1.059 0.020
REM H42 C42 single 1.059 0.020
REM H42A C42 single 1.059 0.020
REM H42B C42 single 1.059 0.020
REM H37 C37 single 1.092 0.020
REM H37A C37 single 1.092 0.020
REM H1 C1 single 1.099 0.020
REM H4 C4 single 1.092 0.020
REM H4A C4 single 1.092 0.020
REM H7 C7 single 1.083 0.020
REM H9 C9 single 1.083 0.020
REM H10 C10 single 1.083 0.020
REM H8 C8 single 1.083 0.020
REM H6 C6 single 1.083 0.020
REM HN11 N11 single 1.010 0.020
REM H12 C12 single 1.099 0.020
REM H15 C15 single 1.092 0.020
REM H15A C15 single 1.092 0.020
REM H18 C18 single 1.083 0.020
REM H19 C19 single 1.083 0.020
REM HN17 N17 single 1.040 0.020
REM HN24 N24 single 1.010 0.020
REM H21 C21 single 1.099 0.020
REM H22 C22 single 1.099 0.020
REM HO25 O25 single 0.967 0.020
REM H23 C23 single 1.099 0.020
REM H34 C34 single 1.099 0.020
REM H36 C36 single 1.092 0.020
REM H36A C36 single 1.092 0.020
REM H35 C35 single 1.092 0.020
REM H35A C35 single 1.092 0.020
REM HO26 O26 single 0.967 0.020
REM H27 C27 single 1.092 0.020
REM H27A C27 single 1.092 0.020
REM H28 C28 single 1.099 0.020
REM H33 C33 single 1.092 0.020
REM H33A C33 single 1.092 0.020
REM H32 C32 single 1.092 0.020
REM H32A C32 single 1.092 0.020
REM H31 C31 single 1.092 0.020
REM H31A C31 single 1.092 0.020
REM H30 C30 single 1.092 0.020
REM H30A C30 single 1.092 0.020
REM H29 C29 single 1.092 0.020
REM H29A C29 single 1.092 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
REM O14 C13 N24 123.000 3.000
REM O14 C13 C12 120.500 3.000
REM N24 C13 C12 116.500 3.000
REM C13 N24 HN24 120.000 3.000
REM C13 N24 C21 121.500 3.000
REM HN24 N24 C21 118.500 3.000
REM N24 C21 H21 108.550 3.000
REM N24 C21 C27 110.000 3.000
REM N24 C21 C22 110.000 3.000
REM H21 C21 C27 108.340 3.000
REM H21 C21 C22 108.340 3.000
REM C27 C21 C22 111.000 3.000
REM C21 C27 H27 109.470 3.000
REM C21 C27 H27A 109.470 3.000
REM C21 C27 C28 111.000 3.000
REM H27 C27 H27A 107.900 3.000
REM H27 C27 C28 109.470 3.000
REM H27A C27 C28 109.470 3.000
REM C27 C28 H28 108.340 3.000
REM C27 C28 C29 109.470 3.000
REM C27 C28 C33 109.470 3.000
REM H28 C28 C29 108.340 3.000
REM H28 C28 C33 108.340 3.000
REM C29 C28 C33 109.470 3.000
REM C28 C29 H29 109.470 3.000
REM C28 C29 H29A 109.470 3.000
REM C28 C29 C30 111.000 3.000
REM H29 C29 H29A 107.900 3.000
REM H29 C29 C30 109.470 3.000
REM H29A C29 C30 109.470 3.000
REM C29 C30 H30 109.470 3.000
REM C29 C30 H30A 109.470 3.000
REM C29 C30 C31 111.000 3.000
REM H30 C30 H30A 107.900 3.000
REM H30 C30 C31 109.470 3.000
REM H30A C30 C31 109.470 3.000
REM C30 C31 H31 109.470 3.000
REM C30 C31 H31A 109.470 3.000
REM C30 C31 C32 111.000 3.000
REM H31 C31 H31A 107.900 3.000
REM H31 C31 C32 109.470 3.000
REM H31A C31 C32 109.470 3.000
REM C31 C32 H32 109.470 3.000
REM C31 C32 H32A 109.470 3.000
REM C31 C32 C33 111.000 3.000
REM H32 C32 H32A 107.900 3.000
REM H32 C32 C33 109.470 3.000
REM H32A C32 C33 109.470 3.000
REM C32 C33 H33A 109.470 3.000
REM C32 C33 H33 109.470 3.000
REM C32 C33 C28 111.000 3.000
REM H33A C33 H33 107.900 3.000
REM H33A C33 C28 109.470 3.000
REM H33 C33 C28 109.470 3.000
REM C21 C22 H22 108.340 3.000
REM C21 C22 C23 111.000 3.000
REM C21 C22 O25 109.470 3.000
REM H22 C22 C23 108.340 3.000
REM H22 C22 O25 109.470 3.000
REM C23 C22 O25 109.470 3.000
REM C22 C23 H23 108.340 3.000
REM C22 C23 O26 109.470 3.000
REM C22 C23 C34 111.000 3.000
REM H23 C23 O26 109.470 3.000
REM H23 C23 C34 108.340 3.000
REM O26 C23 C34 109.470 3.000
REM C23 O26 HO26 109.470 3.000
REM C23 C34 H34 108.340 3.000
REM C23 C34 C35 111.000 3.000
REM C23 C34 C36 111.000 3.000
REM H34 C34 C35 108.340 3.000
REM H34 C34 C36 108.340 3.000
REM C35 C34 C36 60.000 3.000
REM C34 C35 H35 109.470 3.000
REM C34 C35 H35A 109.470 3.000
REM C34 C35 C36 60.000 3.000
REM H35 C35 H35A 107.900 3.000
REM H35 C35 C36 109.470 3.000
REM H35A C35 C36 109.470 3.000
REM C35 C36 H36A 109.470 3.000
REM C35 C36 H36 109.470 3.000
REM C35 C36 C34 60.000 3.000
REM H36A C36 H36 107.900 3.000
REM H36A C36 C34 109.470 3.000
REM H36 C36 C34 109.470 3.000
REM C22 O25 HO25 109.470 3.000
REM C13 C12 H12 108.810 3.000
REM C13 C12 C15 109.470 3.000
REM C13 C12 N11 111.600 3.000
REM H12 C12 C15 108.340 3.000
REM H12 C12 N11 108.550 3.000
REM C15 C12 N11 110.000 3.000
REM C12 C15 H15 109.470 3.000
REM C12 C15 H15A 109.470 3.000
REM C12 C15 C16 109.470 3.000
REM H15 C15 H15A 107.900 3.000
REM H15 C15 C16 109.470 3.000
REM H15A C15 C16 109.470 3.000
REM C15 C16 N17 126.000 3.000
REM C15 C16 C18 126.000 3.000
REM N17 C16 C18 108.000 3.000
REM C16 N17 HN17 126.000 3.000
REM C16 N17 C19 108.000 3.000
REM HN17 N17 C19 126.000 3.000
REM N17 C19 H19 126.000 3.000
REM N17 C19 N20 108.000 3.000
REM H19 C19 N20 126.000 3.000
REM C19 N20 C18 108.000 3.000
REM N20 C18 H18 126.000 3.000
REM N20 C18 C16 108.000 3.000
REM H18 C18 C16 126.000 3.000
REM C12 N11 HN11 118.500 3.000
REM C12 N11 C2 121.500 3.000
REM HN11 N11 C2 120.000 3.000
REM N11 C2 O3 123.000 3.000
REM N11 C2 C1 116.500 3.000
REM O3 C2 C1 120.500 3.000
REM C2 C1 H1 108.810 3.000
REM C2 C1 C37 109.470 3.000
REM C2 C1 C4 109.470 3.000
REM H1 C1 C37 108.340 3.000
REM H1 C1 C4 108.340 3.000
REM C37 C1 C4 109.470 3.000
REM C1 C37 H37 109.470 3.000
REM C1 C37 H37A 109.470 3.000
REM C1 C37 S38 109.500 3.000
REM H37 C37 H37A 107.900 3.000
REM H37 C37 S38 109.500 3.000
REM H37A C37 S38 109.500 3.000
REM C37 S38 C39 109.500 3.000
REM C37 S38 O40 109.500 3.000
REM C37 S38 O41 109.500 3.000
REM C39 S38 O40 109.500 3.000
REM C39 S38 O41 109.500 3.000
REM O40 S38 O41 109.500 3.000
REM S38 C39 C42 109.500 3.000
REM S38 C39 C43 109.500 3.000
REM S38 C39 C44 109.500 3.000
REM C42 C39 C43 111.000 3.000
REM C42 C39 C44 111.000 3.000
REM C43 C39 C44 111.000 3.000
REM C39 C42 H42B 109.470 3.000
REM C39 C42 H42A 109.470 3.000
REM C39 C42 H42 109.470 3.000
REM H42B C42 H42A 109.470 3.000
REM H42B C42 H42 109.470 3.000
REM H42A C42 H42 109.470 3.000
REM C39 C43 H43B 109.470 3.000
REM C39 C43 H43A 109.470 3.000
REM C39 C43 H43 109.470 3.000
REM H43B C43 H43A 109.470 3.000
REM H43B C43 H43 109.470 3.000
REM H43A C43 H43 109.470 3.000
REM C39 C44 H44B 109.470 3.000
REM C39 C44 H44A 109.470 3.000
REM C39 C44 H44 109.470 3.000
REM H44B C44 H44A 109.470 3.000
REM H44B C44 H44 109.470 3.000
REM H44A C44 H44 109.470 3.000
REM C1 C4 H4 109.470 3.000
REM C1 C4 H4A 109.470 3.000
REM C1 C4 C5 109.470 3.000
REM H4 C4 H4A 107.900 3.000
REM H4 C4 C5 109.470 3.000
REM H4A C4 C5 109.470 3.000
REM C4 C5 C6 120.000 3.000
REM C4 C5 C7 120.000 3.000
REM C6 C5 C7 120.000 3.000
REM C5 C6 H6 120.000 3.000
REM C5 C6 C8 120.000 3.000
REM H6 C6 C8 120.000 3.000
REM C6 C8 H8 120.000 3.000
REM C6 C8 C10 120.000 3.000
REM H8 C8 C10 120.000 3.000
REM C8 C10 H10 120.000 3.000
REM C8 C10 C9 120.000 3.000
REM H10 C10 C9 120.000 3.000
REM C10 C9 H9 120.000 3.000
REM C10 C9 C7 120.000 3.000
REM H9 C9 C7 120.000 3.000
REM C9 C7 H7 120.000 3.000
REM C9 C7 C5 120.000 3.000
REM H7 C7 C5 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
REM CONST_1 O14 C13 N24 C21 0.000 0.000 0
REM var_1 C13 N24 C21 C22 -85.037 20.000 3
REM var_2 N24 C21 C27 C28 -65.035 20.000 3
REM var_3 C21 C27 C28 C29 -64.949 20.000 3
REM var_4 C27 C28 C33 C32 180.000 20.000 3
REM var_5 C27 C28 C29 C30 180.000 20.000 3
REM var_6 C28 C29 C30 C31 60.000 20.000 3
REM var_7 C29 C30 C31 C32 -60.000 20.000 3
REM var_8 C30 C31 C32 C33 60.000 20.000 3
REM var_9 C31 C32 C33 C28 -60.000 20.000 3
REM var_10 N24 C21 C22 O25 -59.977 20.000 3
REM var_11 C21 C22 C23 C34 -179.986 20.000 3
REM var_12 C22 C23 O26 HO26 59.980 20.000 1
REM var_13 C22 C23 C34 C35 -111.313 20.000 3
REM var_14 C23 C34 C36 C35 107.451 20.000 3
REM var_15 C23 C34 C35 C36 -107.528 20.000 3
REM var_16 C21 C22 O25 HO25 60.004 20.000 1
REM var_17 O14 C13 C12 N11 -0.007 20.000 3
REM var_18 C13 C12 C15 C16 174.985 20.000 3
REM var_19 C12 C15 C16 N17 -95.327 20.000 2
REM CONST_2 C15 C16 C18 N20 180.000 0.000 0
REM CONST_3 C15 C16 N17 C19 180.000 0.000 0
REM CONST_4 C16 N17 C19 N20 0.000 0.000 0
REM CONST_5 N17 C19 N20 C18 0.000 0.000 0
REM CONST_6 C19 N20 C18 C16 0.000 0.000 0
REM var_20 C13 C12 N11 C2 -155.013 20.000 3
REM CONST_7 C12 N11 C2 C1 180.000 0.000 0
REM var_21 N11 C2 C1 C4 179.993 20.000 3
REM var_22 C2 C1 C37 S38 -173.788 20.000 3
REM var_23 C1 C37 S38 O41 59.502 20.000 1
REM var_24 C37 S38 C39 C44 60.000 20.000 1
REM var_25 S38 C39 C42 H42 59.971 20.000 1
REM var_26 S38 C39 C43 H43 59.984 20.000 1
REM var_27 S38 C39 C44 H44 59.989 20.000 1
REM var_28 C2 C1 C4 C5 66.795 20.000 3
REM var_29 C1 C4 C5 C6 -98.048 20.000 2
REM CONST_8 C4 C5 C7 C9 180.000 0.000 0
REM CONST_9 C4 C5 C6 C8 180.000 0.000 0
REM CONST_10 C5 C6 C8 C10 0.000 0.000 0
REM CONST_11 C6 C8 C10 C9 0.000 0.000 0
REM CONST_12 C8 C10 C9 C7 0.000 0.000 0
REM CONST_13 C10 C9 C7 C5 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
REM chir_01 S38 O41 O40 C39 negativ
REM chir_02 C39 S38 C44 C43 negativ
REM chir_03 C1 C37 C4 C2 negativ
REM chir_04 C12 N11 C15 C13 negativ
REM chir_05 C21 N24 C22 C27 positiv
REM chir_06 C22 C21 O25 C23 negativ
REM chir_07 C23 C22 C34 O26 positiv
REM chir_08 C34 C23 C36 C35 negativ
REM chir_09 C28 C27 C33 C29 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
REM plan-1 C5 0.020
REM plan-1 C4 0.020
REM plan-1 C7 0.020
REM plan-1 C6 0.020
REM plan-1 C9 0.020
REM plan-1 C10 0.020
REM plan-1 C8 0.020
REM plan-1 H7 0.020
REM plan-1 H9 0.020
REM plan-1 H10 0.020
REM plan-1 H8 0.020
REM plan-1 H6 0.020
REM plan-2 C2 0.020
REM plan-2 C1 0.020
REM plan-2 O3 0.020
REM plan-2 N11 0.020
REM plan-2 HN11 0.020
REM plan-3 N11 0.020
REM plan-3 C2 0.020
REM plan-3 C12 0.020
REM plan-3 HN11 0.020
REM plan-4 C16 0.020
REM plan-4 C15 0.020
REM plan-4 C18 0.020
REM plan-4 N17 0.020
REM plan-4 N20 0.020
REM plan-4 C19 0.020
REM plan-4 H18 0.020
REM plan-4 H19 0.020
REM plan-4 HN17 0.020
REM plan-5 C13 0.020
REM plan-5 C12 0.020
REM plan-5 O14 0.020
REM plan-5 N24 0.020
REM plan-5 HN24 0.020
REM plan-6 N24 0.020
REM plan-6 C13 0.020
REM plan-6 C21 0.020
REM plan-6 HN24 0.020
# ------------------------------------------------------
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