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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
006 006 '(4R)-3-[(2S,3S)-3-{[(2,6-dimethylphe' non-polymer 86 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_006
#
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
006 O50 O O 0.000 0.000 0.000 0.000
006 C55 C C 0.000 0.684 0.737 -0.677
006 N30 N NH1 0.000 1.975 0.430 -0.913
006 HN30 H H 0.000 2.546 1.044 -1.477
006 C31 C CH1 0.000 2.551 -0.795 -0.351
006 H31 H H 0.000 2.092 -1.022 0.621
006 C35 C CH1 0.000 4.080 -0.647 -0.200
006 H35 H H 0.000 4.343 -0.346 0.824
006 C39 C CH2 0.000 4.582 -2.076 -0.497
006 H39 H H 0.000 4.675 -2.667 0.416
006 H39A H H 0.000 5.540 -2.063 -1.020
006 C36 C CR6 0.000 3.525 -2.688 -1.391
006 C37 C CR16 0.000 3.580 -3.802 -2.212
006 H37 H H 0.000 4.494 -4.380 -2.278
006 C38 C CR16 0.000 2.473 -4.179 -2.948
006 H38 H H 0.000 2.519 -5.050 -3.590
006 C34 C CR16 0.000 1.307 -3.443 -2.864
006 H34 H H 0.000 0.438 -3.737 -3.439
006 C33 C CR16 0.000 1.250 -2.332 -2.046
006 H33 H H 0.000 0.335 -1.755 -1.981
006 C32 C CR6 0.000 2.358 -1.953 -1.307
006 O30 O OH1 0.000 4.597 0.283 -1.153
006 HO30 H H 0.000 5.554 0.360 -1.041
006 C54 C CH1 0.000 0.093 1.997 -1.255
006 H54 H H 0.000 0.500 2.147 -2.265
006 C51 C CT 0.000 0.509 3.193 -0.370
006 C53 C CH3 0.000 1.739 2.851 0.473
006 H53B H H 0.000 2.577 2.714 -0.161
006 H53A H H 0.000 1.936 3.641 1.150
006 H53 H H 0.000 1.559 1.959 1.016
006 C52 C CH3 0.000 0.756 4.443 -1.218
006 H52B H H 0.000 1.604 4.291 -1.835
006 H52A H H 0.000 -0.091 4.633 -1.824
006 H52 H H 0.000 0.928 5.273 -0.582
006 S50 S S2 0.000 -0.984 3.397 0.690
006 C50 C CH2 0.000 -2.146 2.838 -0.623
006 H50A H H 0.000 -2.432 3.643 -1.304
006 H50 H H 0.000 -3.045 2.368 -0.219
006 N50 N N 0.000 -1.350 1.833 -1.354
006 C29 C C 0.000 -1.918 0.835 -2.060
006 O21 O O 0.000 -1.223 -0.013 -2.578
006 C28 C CH1 0.000 -3.417 0.775 -2.209
006 H28 H H 0.000 -3.808 1.786 -2.388
006 O20 O OH1 0.000 -3.752 -0.068 -3.312
006 HO20 H H 0.000 -3.408 -0.957 -3.154
006 C20 C CH1 0.000 -4.032 0.209 -0.929
006 H20 H H 0.000 -3.733 0.829 -0.072
006 C21 C CH2 0.000 -3.541 -1.225 -0.716
006 H21 H H 0.000 -2.449 -1.239 -0.718
006 H21A H H 0.000 -3.914 -1.860 -1.523
006 C22 C CR6 0.000 -4.049 -1.740 0.605
006 C27 C CR16 0.000 -3.297 -1.564 1.752
006 H27 H H 0.000 -2.339 -1.061 1.699
006 C26 C CR16 0.000 -3.766 -2.032 2.965
006 H26 H H 0.000 -3.180 -1.886 3.864
006 C25 C CR16 0.000 -4.982 -2.685 3.031
006 H25 H H 0.000 -5.348 -3.055 3.981
006 C24 C CR16 0.000 -5.732 -2.865 1.885
006 H24 H H 0.000 -6.686 -3.376 1.937
006 C23 C CR16 0.000 -5.266 -2.394 0.671
006 H23 H H 0.000 -5.853 -2.537 -0.227
006 N2 N NH1 0.000 -5.493 0.211 -1.046
006 HN2 H H 0.000 -5.927 0.183 -1.958
006 C48 C C 0.000 -6.259 0.250 0.063
006 O40 O O 0.000 -5.739 0.282 1.157
006 C49 C CH2 0.000 -7.761 0.254 -0.059
006 H49 H H 0.000 -8.086 -0.653 -0.574
006 H49A H H 0.000 -8.078 1.129 -0.630
006 O41 O O2 0.000 -8.344 0.297 1.245
006 C45 C CR6 0.000 -9.701 0.306 1.313
006 C42 C CR6 0.000 -10.401 -0.890 1.386
006 C43 C CH3 0.000 -9.656 -2.200 1.389
006 H43B H H 0.000 -8.706 -2.065 1.836
006 H43A H H 0.000 -10.206 -2.918 1.939
006 H43 H H 0.000 -9.533 -2.539 0.393
006 C41 C CR16 0.000 -11.780 -0.879 1.457
006 H41 H H 0.000 -12.327 -1.812 1.514
006 C46 C CR6 0.000 -10.390 1.510 1.310
006 C44 C CH3 0.000 -9.633 2.811 1.232
006 H44B H H 0.000 -10.178 3.567 1.735
006 H44A H H 0.000 -8.685 2.696 1.688
006 H44 H H 0.000 -9.506 3.085 0.217
006 C47 C CR16 0.000 -11.769 1.516 1.381
006 H47 H H 0.000 -12.307 2.456 1.380
006 C40 C CR16 0.000 -12.464 0.323 1.454
006 H40 H H 0.000 -13.545 0.329 1.508
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
006 O50 n/a C55 START
006 C55 O50 C54 .
006 N30 C55 C31 .
006 HN30 N30 . .
006 C31 N30 C35 .
006 H31 C31 . .
006 C35 C31 O30 .
006 H35 C35 . .
006 C39 C35 C36 .
006 H39 C39 . .
006 H39A C39 . .
006 C36 C39 C32 .
006 C37 C36 C38 .
006 H37 C37 . .
006 C38 C37 C34 .
006 H38 C38 . .
006 C34 C38 C33 .
006 H34 C34 . .
006 C33 C34 H33 .
006 H33 C33 . .
006 C32 C36 . .
006 O30 C35 HO30 .
006 HO30 O30 . .
006 C54 C55 N50 .
006 H54 C54 . .
006 C51 C54 S50 .
006 C53 C51 H53 .
006 H53B C53 . .
006 H53A C53 . .
006 H53 C53 . .
006 C52 C51 H52 .
006 H52B C52 . .
006 H52A C52 . .
006 H52 C52 . .
006 S50 C51 C50 .
006 C50 S50 H50 .
006 H50A C50 . .
006 H50 C50 . .
006 N50 C54 C29 .
006 C29 N50 C28 .
006 O21 C29 . .
006 C28 C29 C20 .
006 H28 C28 . .
006 O20 C28 HO20 .
006 HO20 O20 . .
006 C20 C28 N2 .
006 H20 C20 . .
006 C21 C20 C22 .
006 H21 C21 . .
006 H21A C21 . .
006 C22 C21 C27 .
006 C27 C22 C26 .
006 H27 C27 . .
006 C26 C27 C25 .
006 H26 C26 . .
006 C25 C26 C24 .
006 H25 C25 . .
006 C24 C25 C23 .
006 H24 C24 . .
006 C23 C24 H23 .
006 H23 C23 . .
006 N2 C20 C48 .
006 HN2 N2 . .
006 C48 N2 C49 .
006 O40 C48 . .
006 C49 C48 O41 .
006 H49 C49 . .
006 H49A C49 . .
006 O41 C49 C45 .
006 C45 O41 C46 .
006 C42 C45 C41 .
006 C43 C42 H43 .
006 H43B C43 . .
006 H43A C43 . .
006 H43 C43 . .
006 C41 C42 H41 .
006 H41 C41 . .
006 C46 C45 C47 .
006 C44 C46 H44 .
006 H44B C44 . .
006 H44A C44 . .
006 H44 C44 . .
006 C47 C46 C40 .
006 H47 C47 . .
006 C40 C47 H40 .
006 H40 C40 . END
006 C22 C23 . ADD
006 C31 C32 . ADD
006 C32 C33 . ADD
006 C40 C41 . ADD
006 C50 N50 . 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
006 C48 N2 single 1.330 0.020
006 N2 C20 single 1.450 0.020
006 HN2 N2 single 1.010 0.020
006 C21 C20 single 1.524 0.020
006 C20 C28 single 1.524 0.020
006 H20 C20 single 1.099 0.020
006 O20 C28 single 1.432 0.020
006 HO20 O20 single 0.967 0.020
006 C22 C21 single 1.511 0.020
006 H21 C21 single 1.092 0.020
006 H21A C21 single 1.092 0.020
006 O21 C29 double 1.220 0.020
006 C27 C22 double 1.390 0.020
006 C22 C23 single 1.390 0.020
006 C23 C24 double 1.390 0.020
006 H23 C23 single 1.083 0.020
006 C24 C25 single 1.390 0.020
006 H24 C24 single 1.083 0.020
006 C25 C26 double 1.390 0.020
006 H25 C25 single 1.083 0.020
006 C26 C27 single 1.390 0.020
006 H26 C26 single 1.083 0.020
006 H27 C27 single 1.083 0.020
006 C28 C29 single 1.500 0.020
006 H28 C28 single 1.099 0.020
006 C29 N50 single 1.330 0.020
006 C31 N30 single 1.450 0.020
006 N30 C55 single 1.330 0.020
006 HN30 N30 single 1.010 0.020
006 O30 C35 single 1.432 0.020
006 HO30 O30 single 0.967 0.020
006 C31 C32 single 1.480 0.020
006 C35 C31 single 1.524 0.020
006 H31 C31 single 1.099 0.020
006 C32 C33 double 1.390 0.020
006 C32 C36 single 1.487 0.020
006 C33 C34 single 1.390 0.020
006 H33 C33 single 1.083 0.020
006 C34 C38 double 1.390 0.020
006 H34 C34 single 1.083 0.020
006 C39 C35 single 1.524 0.020
006 H35 C35 single 1.099 0.020
006 C37 C36 double 1.390 0.020
006 C36 C39 single 1.511 0.020
006 C38 C37 single 1.390 0.020
006 H37 C37 single 1.083 0.020
006 H38 C38 single 1.083 0.020
006 H39 C39 single 1.092 0.020
006 H39A C39 single 1.092 0.020
006 C40 C47 double 1.390 0.020
006 C40 C41 single 1.390 0.020
006 H40 C40 single 1.083 0.020
006 O40 C48 double 1.220 0.020
006 C41 C42 double 1.390 0.020
006 H41 C41 single 1.083 0.020
006 C45 O41 single 1.370 0.020
006 O41 C49 single 1.426 0.020
006 C42 C45 single 1.487 0.020
006 C43 C42 single 1.506 0.020
006 H43 C43 single 1.059 0.020
006 H43A C43 single 1.059 0.020
006 H43B C43 single 1.059 0.020
006 C44 C46 single 1.506 0.020
006 H44 C44 single 1.059 0.020
006 H44A C44 single 1.059 0.020
006 H44B C44 single 1.059 0.020
006 C46 C45 double 1.487 0.020
006 C47 C46 single 1.390 0.020
006 H47 C47 single 1.083 0.020
006 C49 C48 single 1.510 0.020
006 H49 C49 single 1.092 0.020
006 H49A C49 single 1.092 0.020
006 C50 S50 single 1.762 0.020
006 C50 N50 single 1.455 0.020
006 H50 C50 single 1.092 0.020
006 H50A C50 single 1.092 0.020
006 N50 C54 single 1.455 0.020
006 C55 O50 double 1.220 0.020
006 S50 C51 single 1.762 0.020
006 C53 C51 single 1.524 0.020
006 C51 C54 single 1.524 0.020
006 C52 C51 single 1.524 0.020
006 H52 C52 single 1.059 0.020
006 H52A C52 single 1.059 0.020
006 H52B C52 single 1.059 0.020
006 H53 C53 single 1.059 0.020
006 H53A C53 single 1.059 0.020
006 H53B C53 single 1.059 0.020
006 C54 C55 single 1.500 0.020
006 H54 C54 single 1.099 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
006 O50 C55 N30 123.000 3.000
006 O50 C55 C54 120.500 3.000
006 N30 C55 C54 116.500 3.000
006 C55 N30 HN30 120.000 3.000
006 C55 N30 C31 121.500 3.000
006 HN30 N30 C31 118.500 3.000
006 N30 C31 H31 108.550 3.000
006 N30 C31 C35 110.000 3.000
006 N30 C31 C32 109.470 3.000
006 H31 C31 C35 108.340 3.000
006 H31 C31 C32 109.470 3.000
006 C35 C31 C32 109.470 3.000
006 C31 C35 H35 108.340 3.000
006 C31 C35 C39 111.000 3.000
006 C31 C35 O30 109.470 3.000
006 H35 C35 C39 108.340 3.000
006 H35 C35 O30 109.470 3.000
006 C39 C35 O30 109.470 3.000
006 C35 C39 H39 109.470 3.000
006 C35 C39 H39A 109.470 3.000
006 C35 C39 C36 109.470 3.000
006 H39 C39 H39A 107.900 3.000
006 H39 C39 C36 109.470 3.000
006 H39A C39 C36 109.470 3.000
006 C39 C36 C37 120.000 3.000
006 C39 C36 C32 120.000 3.000
006 C37 C36 C32 120.000 3.000
006 C36 C37 H37 120.000 3.000
006 C36 C37 C38 120.000 3.000
006 H37 C37 C38 120.000 3.000
006 C37 C38 H38 120.000 3.000
006 C37 C38 C34 120.000 3.000
006 H38 C38 C34 120.000 3.000
006 C38 C34 H34 120.000 3.000
006 C38 C34 C33 120.000 3.000
006 H34 C34 C33 120.000 3.000
006 C34 C33 H33 120.000 3.000
006 C34 C33 C32 120.000 3.000
006 H33 C33 C32 120.000 3.000
006 C36 C32 C31 120.000 3.000
006 C36 C32 C33 120.000 3.000
006 C31 C32 C33 120.000 3.000
006 C35 O30 HO30 109.470 3.000
006 C55 C54 H54 108.810 3.000
006 C55 C54 C51 109.470 3.000
006 C55 C54 N50 111.600 3.000
006 H54 C54 C51 108.340 3.000
006 H54 C54 N50 109.470 3.000
006 C51 C54 N50 109.500 3.000
006 C54 C51 C53 111.000 3.000
006 C54 C51 C52 111.000 3.000
006 C54 C51 S50 109.500 3.000
006 C53 C51 C52 111.000 3.000
006 C53 C51 S50 109.500 3.000
006 C52 C51 S50 109.500 3.000
006 C51 C53 H53B 109.470 3.000
006 C51 C53 H53A 109.470 3.000
006 C51 C53 H53 109.470 3.000
006 H53B C53 H53A 109.470 3.000
006 H53B C53 H53 109.470 3.000
006 H53A C53 H53 109.470 3.000
006 C51 C52 H52B 109.470 3.000
006 C51 C52 H52A 109.470 3.000
006 C51 C52 H52 109.470 3.000
006 H52B C52 H52A 109.470 3.000
006 H52B C52 H52 109.470 3.000
006 H52A C52 H52 109.470 3.000
006 C51 S50 C50 93.898 3.000
006 S50 C50 H50A 109.500 3.000
006 S50 C50 H50 109.500 3.000
006 S50 C50 N50 109.500 3.000
006 H50A C50 H50 107.900 3.000
006 H50A C50 N50 109.470 3.000
006 H50 C50 N50 109.470 3.000
006 C54 N50 C29 121.000 3.000
006 C54 N50 C50 112.000 3.000
006 C29 N50 C50 127.000 3.000
006 N50 C29 O21 123.000 3.000
006 N50 C29 C28 116.500 3.000
006 O21 C29 C28 120.500 3.000
006 C29 C28 H28 108.810 3.000
006 C29 C28 O20 109.470 3.000
006 C29 C28 C20 109.470 3.000
006 H28 C28 O20 109.470 3.000
006 H28 C28 C20 108.340 3.000
006 O20 C28 C20 109.470 3.000
006 C28 O20 HO20 109.470 3.000
006 C28 C20 H20 108.340 3.000
006 C28 C20 C21 111.000 3.000
006 C28 C20 N2 110.000 3.000
006 H20 C20 C21 108.340 3.000
006 H20 C20 N2 108.550 3.000
006 C21 C20 N2 110.000 3.000
006 C20 C21 H21 109.470 3.000
006 C20 C21 H21A 109.470 3.000
006 C20 C21 C22 109.470 3.000
006 H21 C21 H21A 107.900 3.000
006 H21 C21 C22 109.470 3.000
006 H21A C21 C22 109.470 3.000
006 C21 C22 C27 120.000 3.000
006 C21 C22 C23 120.000 3.000
006 C27 C22 C23 120.000 3.000
006 C22 C27 H27 120.000 3.000
006 C22 C27 C26 120.000 3.000
006 H27 C27 C26 120.000 3.000
006 C27 C26 H26 120.000 3.000
006 C27 C26 C25 120.000 3.000
006 H26 C26 C25 120.000 3.000
006 C26 C25 H25 120.000 3.000
006 C26 C25 C24 120.000 3.000
006 H25 C25 C24 120.000 3.000
006 C25 C24 H24 120.000 3.000
006 C25 C24 C23 120.000 3.000
006 H24 C24 C23 120.000 3.000
006 C24 C23 H23 120.000 3.000
006 C24 C23 C22 120.000 3.000
006 H23 C23 C22 120.000 3.000
006 C20 N2 HN2 118.500 3.000
006 C20 N2 C48 121.500 3.000
006 HN2 N2 C48 120.000 3.000
006 N2 C48 O40 123.000 3.000
006 N2 C48 C49 116.500 3.000
006 O40 C48 C49 120.500 3.000
006 C48 C49 H49 109.470 3.000
006 C48 C49 H49A 109.470 3.000
006 C48 C49 O41 109.470 3.000
006 H49 C49 H49A 107.900 3.000
006 H49 C49 O41 109.470 3.000
006 H49A C49 O41 109.470 3.000
006 C49 O41 C45 120.000 3.000
006 O41 C45 C42 120.000 3.000
006 O41 C45 C46 120.000 3.000
006 C42 C45 C46 120.000 3.000
006 C45 C42 C43 120.000 3.000
006 C45 C42 C41 120.000 3.000
006 C43 C42 C41 120.000 3.000
006 C42 C43 H43B 109.470 3.000
006 C42 C43 H43A 109.470 3.000
006 C42 C43 H43 109.470 3.000
006 H43B C43 H43A 109.470 3.000
006 H43B C43 H43 109.470 3.000
006 H43A C43 H43 109.470 3.000
006 C42 C41 H41 120.000 3.000
006 C42 C41 C40 120.000 3.000
006 H41 C41 C40 120.000 3.000
006 C45 C46 C44 120.000 3.000
006 C45 C46 C47 120.000 3.000
006 C44 C46 C47 120.000 3.000
006 C46 C44 H44B 109.470 3.000
006 C46 C44 H44A 109.470 3.000
006 C46 C44 H44 109.470 3.000
006 H44B C44 H44A 109.470 3.000
006 H44B C44 H44 109.470 3.000
006 H44A C44 H44 109.470 3.000
006 C46 C47 H47 120.000 3.000
006 C46 C47 C40 120.000 3.000
006 H47 C47 C40 120.000 3.000
006 C47 C40 H40 120.000 3.000
006 C47 C40 C41 120.000 3.000
006 H40 C40 C41 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
006 CONST_1 O50 C55 N30 C31 0.000 0.000 0
006 var_1 C55 N30 C31 C35 -155.017 20.000 3
006 var_2 N30 C31 C32 C36 150.000 20.000 1
006 var_3 N30 C31 C35 O30 -30.000 20.000 3
006 var_4 C31 C35 C39 C36 30.000 20.000 3
006 var_5 C35 C39 C36 C32 -30.000 20.000 2
006 CONST_2 C39 C36 C37 C38 180.000 0.000 0
006 CONST_3 C36 C37 C38 C34 0.000 0.000 0
006 CONST_4 C37 C38 C34 C33 0.000 0.000 0
006 CONST_5 C38 C34 C33 C32 0.000 0.000 0
006 CONST_6 C39 C36 C32 C31 0.000 0.000 0
006 CONST_7 C36 C32 C33 C34 0.000 0.000 0
006 var_6 C31 C35 O30 HO30 -179.986 20.000 1
006 var_7 O50 C55 C54 N50 -23.668 20.000 3
006 var_8 C55 C54 C51 S50 -90.000 20.000 1
006 var_9 C54 C51 C53 H53 -53.412 20.000 1
006 var_10 C54 C51 C52 H52 173.402 20.000 1
006 var_11 C54 C51 S50 C50 -30.000 20.000 1
006 var_12 C51 S50 C50 N50 30.000 20.000 1
006 var_13 S50 C50 N50 C54 -30.000 20.000 1
006 var_14 C55 C54 N50 C29 -60.000 20.000 3
006 CONST_8 C54 N50 C29 C28 180.000 0.000 0
006 var_15 N50 C29 C28 C20 -78.614 20.000 3
006 var_16 C29 C28 O20 HO20 59.963 20.000 1
006 var_17 C29 C28 C20 N2 177.250 20.000 3
006 var_18 C28 C20 C21 C22 175.019 20.000 3
006 var_19 C20 C21 C22 C27 -90.276 20.000 2
006 CONST_9 C21 C22 C23 C24 180.000 0.000 0
006 CONST_10 C21 C22 C27 C26 180.000 0.000 0
006 CONST_11 C22 C27 C26 C25 0.000 0.000 0
006 CONST_12 C27 C26 C25 C24 0.000 0.000 0
006 CONST_13 C26 C25 C24 C23 0.000 0.000 0
006 CONST_14 C25 C24 C23 C22 0.000 0.000 0
006 var_20 C28 C20 N2 C48 -154.956 20.000 3
006 CONST_15 C20 N2 C48 C49 180.000 0.000 0
006 var_21 N2 C48 C49 O41 179.956 20.000 3
006 var_22 C48 C49 O41 C45 -179.991 20.000 1
006 var_23 C49 O41 C45 C46 -89.995 20.000 1
006 CONST_16 O41 C45 C42 C41 180.000 0.000 0
006 var_24 C45 C42 C43 H43 -90.046 20.000 1
006 CONST_17 C45 C42 C41 C40 0.000 0.000 0
006 CONST_18 O41 C45 C46 C47 180.000 0.000 0
006 var_25 C45 C46 C44 H44 89.976 20.000 1
006 CONST_19 C45 C46 C47 C40 0.000 0.000 0
006 CONST_20 C46 C47 C40 C41 0.000 0.000 0
006 CONST_21 C47 C40 C41 C42 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
006 chir_01 C20 N2 C21 C28 negativ
006 chir_02 C28 C20 O20 C29 positiv
006 chir_03 C31 N30 C32 C35 negativ
006 chir_04 C35 O30 C31 C39 negativ
006 chir_05 C51 S50 C52 C53 negativ
006 chir_06 C54 N50 C51 C55 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
006 plan-1 N2 0.020
006 plan-1 C20 0.020
006 plan-1 C48 0.020
006 plan-1 HN2 0.020
006 plan-2 C22 0.020
006 plan-2 C21 0.020
006 plan-2 C23 0.020
006 plan-2 C27 0.020
006 plan-2 C24 0.020
006 plan-2 C25 0.020
006 plan-2 C26 0.020
006 plan-2 H23 0.020
006 plan-2 H24 0.020
006 plan-2 H25 0.020
006 plan-2 H26 0.020
006 plan-2 H27 0.020
006 plan-3 C29 0.020
006 plan-3 O21 0.020
006 plan-3 C28 0.020
006 plan-3 N50 0.020
006 plan-4 N30 0.020
006 plan-4 C31 0.020
006 plan-4 C55 0.020
006 plan-4 HN30 0.020
006 plan-5 C32 0.020
006 plan-5 C31 0.020
006 plan-5 C33 0.020
006 plan-5 C36 0.020
006 plan-5 C34 0.020
006 plan-5 C37 0.020
006 plan-5 C38 0.020
006 plan-5 H33 0.020
006 plan-5 H34 0.020
006 plan-5 C39 0.020
006 plan-5 H37 0.020
006 plan-5 H38 0.020
006 plan-6 C40 0.020
006 plan-6 C41 0.020
006 plan-6 C47 0.020
006 plan-6 H40 0.020
006 plan-6 C42 0.020
006 plan-6 C45 0.020
006 plan-6 C46 0.020
006 plan-6 H41 0.020
006 plan-6 C43 0.020
006 plan-6 O41 0.020
006 plan-6 C44 0.020
006 plan-6 H47 0.020
006 plan-7 C48 0.020
006 plan-7 N2 0.020
006 plan-7 O40 0.020
006 plan-7 C49 0.020
006 plan-7 HN2 0.020
006 plan-8 N50 0.020
006 plan-8 C29 0.020
006 plan-8 C50 0.020
006 plan-8 C54 0.020
006 plan-9 C55 0.020
006 plan-9 N30 0.020
006 plan-9 O50 0.020
006 plan-9 C54 0.020
006 plan-9 HN30 0.020
# ------------------------------------------------------
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