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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
CYV CYV '"ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-' non-polymer 99 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CYV
#
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
CYV O18 O O 0.000 0.000 0.000 0.000
CYV C17 C C 0.000 -0.136 0.921 0.777
CYV N16 N NH1 0.000 0.334 2.166 0.584
CYV HN16 H H 0.000 0.855 2.458 -0.230
CYV C15 C CH2 0.000 -0.008 3.045 1.708
CYV H151 H H 0.000 -0.854 3.691 1.466
CYV H152 H H 0.000 0.844 3.659 2.007
CYV C14 C CH2 0.000 -0.396 2.100 2.868
CYV H142 H H 0.000 -1.219 2.481 3.475
CYV H141 H H 0.000 0.446 1.847 3.515
CYV C13 C CH1 0.000 -0.858 0.837 2.103
CYV H13 H H 0.000 -1.946 0.856 1.951
CYV C19 C CH2 0.000 -0.444 -0.428 2.859
CYV H191 H H 0.000 -0.883 -0.414 3.859
CYV H192 H H 0.000 0.644 -0.462 2.941
CYV C12 C CH1 0.000 -0.939 -1.661 2.099
CYV H12 H H 0.000 -0.568 -1.627 1.065
CYV C5 C CH2 0.000 -0.421 -2.925 2.786
CYV H51 H H 0.000 -0.860 -3.003 3.783
CYV H52 H H 0.000 0.667 -2.872 2.873
CYV C6 C CH2 0.000 -0.809 -4.151 1.958
CYV H61 H H 0.000 -0.370 -4.070 0.962
CYV H62 H H 0.000 -1.896 -4.202 1.873
CYV C7 C C 0.000 -0.297 -5.397 2.635
CYV O8 O O -0.500 0.337 -5.310 3.710
CYV O11 O O2 -0.500 -0.508 -6.518 2.122
CYV C9 C CH2 0.000 -0.002 -7.757 2.791
CYV H91 H H 0.000 -0.443 -7.802 3.789
CYV H92 H H 0.000 1.083 -7.671 2.877
CYV C10 C CH3 0.000 -0.355 -9.029 2.018
CYV H103 H H 0.000 -1.408 -9.114 1.933
CYV H102 H H 0.000 0.072 -8.987 1.048
CYV H101 H H 0.000 0.025 -9.875 2.531
CYV N20 N NH1 0.000 -2.404 -1.674 2.093
CYV HN20 H H 0.000 -2.907 -2.201 2.793
CYV C21 C C 0.000 -3.080 -0.984 1.154
CYV O28 O O 0.000 -2.480 -0.438 0.252
CYV C22 C CH1 0.000 -4.582 -0.889 1.224
CYV H22 H H 0.000 -4.894 -0.786 2.272
CYV C23 C CH2 0.000 -5.201 -2.156 0.630
CYV H231 H H 0.000 -4.870 -2.272 -0.404
CYV H232 H H 0.000 -6.290 -2.075 0.655
CYV C24 C C1 0.000 -4.766 -3.353 1.436
CYV H24 H H 0.000 -3.718 -3.564 1.563
CYV C25 C C 0.000 -5.662 -4.138 1.981
CYV C27 C CH3 0.000 -5.229 -5.382 2.712
CYV H273 H H 0.000 -5.551 -5.332 3.720
CYV H272 H H 0.000 -5.658 -6.233 2.248
CYV H271 H H 0.000 -4.173 -5.461 2.684
CYV C26 C CH3 0.000 -7.126 -3.795 1.877
CYV H263 H H 0.000 -7.653 -4.242 2.681
CYV H262 H H 0.000 -7.248 -2.744 1.918
CYV H261 H H 0.000 -7.511 -4.159 0.959
CYV C29 C CH2 0.000 -5.055 0.329 0.428
CYV H291 H H 0.000 -4.823 0.185 -0.629
CYV H292 H H 0.000 -4.544 1.222 0.793
CYV C30 C C 0.000 -6.542 0.495 0.599
CYV O31 O O 0.000 -7.145 -0.213 1.370
CYV C32 C CH1 0.000 -7.280 1.545 -0.193
CYV H32 H H 0.000 -6.885 1.576 -1.218
CYV C33 C CH1 0.000 -7.089 2.911 0.470
CYV H33 H H 0.000 -6.015 3.112 0.591
CYV C34 C CH3 0.000 -7.766 2.911 1.842
CYV H343 H H 0.000 -7.634 3.857 2.302
CYV H342 H H 0.000 -8.801 2.718 1.727
CYV H341 H H 0.000 -7.333 2.160 2.451
CYV C35 C CH3 0.000 -7.714 3.996 -0.409
CYV H353 H H 0.000 -7.469 4.950 -0.021
CYV H352 H H 0.000 -7.342 3.910 -1.397
CYV H351 H H 0.000 -8.767 3.880 -0.419
CYV N36 N NH1 0.000 -8.708 1.216 -0.229
CYV HN36 H H 0.000 -9.115 0.649 0.502
CYV C37 C C 0.000 -9.477 1.669 -1.238
CYV O38 O O 0.000 -8.988 2.349 -2.116
CYV C39 C CH1 0.000 -10.945 1.331 -1.276
CYV H39 H H 0.000 -11.434 1.722 -0.373
CYV C40 C CH2 0.000 -11.118 -0.188 -1.334
CYV H401 H H 0.000 -12.176 -0.430 -1.450
CYV H402 H H 0.000 -10.744 -0.631 -0.408
CYV O45 O OH1 0.000 -10.383 -0.709 -2.443
CYV HO45 H H 0.000 -10.493 -1.669 -2.479
CYV N41 N NH1 0.000 -11.555 1.936 -2.463
CYV HN41 H H 0.000 -10.988 2.144 -3.272
CYV C42 C C 0.000 -12.874 2.216 -2.474
CYV O43 O O 0.000 -13.557 1.965 -1.501
CYV O44 O O2 0.000 -13.433 2.778 -3.563
CYV C46 C CT 0.000 -14.857 3.056 -3.502
CYV C47 C CH3 0.000 -15.622 1.751 -3.273
CYV H473 H H 0.000 -16.662 1.953 -3.229
CYV H472 H H 0.000 -15.427 1.081 -4.071
CYV H471 H H 0.000 -15.310 1.312 -2.361
CYV C48 C CH3 0.000 -15.309 3.688 -4.820
CYV H483 H H 0.000 -16.348 3.892 -4.777
CYV H482 H H 0.000 -14.779 4.592 -4.979
CYV H481 H H 0.000 -15.114 3.020 -5.619
CYV C49 C CH3 0.000 -15.139 4.022 -2.350
CYV H493 H H 0.000 -16.177 4.227 -2.305
CYV H492 H H 0.000 -14.826 3.586 -1.437
CYV H491 H H 0.000 -14.609 4.926 -2.508
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
CYV O18 n/a C17 START
CYV C17 O18 C13 .
CYV N16 C17 C15 .
CYV HN16 N16 . .
CYV C15 N16 C14 .
CYV H151 C15 . .
CYV H152 C15 . .
CYV C14 C15 H141 .
CYV H142 C14 . .
CYV H141 C14 . .
CYV C13 C17 C19 .
CYV H13 C13 . .
CYV C19 C13 C12 .
CYV H191 C19 . .
CYV H192 C19 . .
CYV C12 C19 N20 .
CYV H12 C12 . .
CYV C5 C12 C6 .
CYV H51 C5 . .
CYV H52 C5 . .
CYV C6 C5 C7 .
CYV H61 C6 . .
CYV H62 C6 . .
CYV C7 C6 O11 .
CYV O8 C7 . .
CYV O11 C7 C9 .
CYV C9 O11 C10 .
CYV H91 C9 . .
CYV H92 C9 . .
CYV C10 C9 H101 .
CYV H103 C10 . .
CYV H102 C10 . .
CYV H101 C10 . .
CYV N20 C12 C21 .
CYV HN20 N20 . .
CYV C21 N20 C22 .
CYV O28 C21 . .
CYV C22 C21 C29 .
CYV H22 C22 . .
CYV C23 C22 C24 .
CYV H231 C23 . .
CYV H232 C23 . .
CYV C24 C23 C25 .
CYV H24 C24 . .
CYV C25 C24 C26 .
CYV C27 C25 H271 .
CYV H273 C27 . .
CYV H272 C27 . .
CYV H271 C27 . .
CYV C26 C25 H261 .
CYV H263 C26 . .
CYV H262 C26 . .
CYV H261 C26 . .
CYV C29 C22 C30 .
CYV H291 C29 . .
CYV H292 C29 . .
CYV C30 C29 C32 .
CYV O31 C30 . .
CYV C32 C30 N36 .
CYV H32 C32 . .
CYV C33 C32 C35 .
CYV H33 C33 . .
CYV C34 C33 H341 .
CYV H343 C34 . .
CYV H342 C34 . .
CYV H341 C34 . .
CYV C35 C33 H351 .
CYV H353 C35 . .
CYV H352 C35 . .
CYV H351 C35 . .
CYV N36 C32 C37 .
CYV HN36 N36 . .
CYV C37 N36 C39 .
CYV O38 C37 . .
CYV C39 C37 N41 .
CYV H39 C39 . .
CYV C40 C39 O45 .
CYV H401 C40 . .
CYV H402 C40 . .
CYV O45 C40 HO45 .
CYV HO45 O45 . .
CYV N41 C39 C42 .
CYV HN41 N41 . .
CYV C42 N41 O44 .
CYV O43 C42 . .
CYV O44 C42 C46 .
CYV C46 O44 C49 .
CYV C47 C46 H471 .
CYV H473 C47 . .
CYV H472 C47 . .
CYV H471 C47 . .
CYV C48 C46 H481 .
CYV H483 C48 . .
CYV H482 C48 . .
CYV H481 C48 . .
CYV C49 C46 H491 .
CYV H493 C49 . .
CYV H492 C49 . .
CYV H491 C49 . END
CYV C13 C14 . 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
CYV O43 C42 double 1.220 0.020
CYV C42 N41 single 1.330 0.020
CYV O44 C42 single 1.454 0.020
CYV C46 O44 single 1.426 0.020
CYV C49 C46 single 1.524 0.020
CYV C47 C46 single 1.524 0.020
CYV C48 C46 single 1.524 0.020
CYV H491 C49 single 1.059 0.020
CYV H492 C49 single 1.059 0.020
CYV H493 C49 single 1.059 0.020
CYV H481 C48 single 1.059 0.020
CYV H482 C48 single 1.059 0.020
CYV H483 C48 single 1.059 0.020
CYV H471 C47 single 1.059 0.020
CYV H472 C47 single 1.059 0.020
CYV H473 C47 single 1.059 0.020
CYV N41 C39 single 1.450 0.020
CYV HN41 N41 single 1.010 0.020
CYV C40 C39 single 1.524 0.020
CYV C39 C37 single 1.500 0.020
CYV H39 C39 single 1.099 0.020
CYV O45 C40 single 1.432 0.020
CYV H401 C40 single 1.092 0.020
CYV H402 C40 single 1.092 0.020
CYV HO45 O45 single 0.967 0.020
CYV O38 C37 double 1.220 0.020
CYV C37 N36 single 1.330 0.020
CYV N36 C32 single 1.450 0.020
CYV HN36 N36 single 1.010 0.020
CYV C32 C30 single 1.500 0.020
CYV C33 C32 single 1.524 0.020
CYV H32 C32 single 1.099 0.020
CYV C34 C33 single 1.524 0.020
CYV C35 C33 single 1.524 0.020
CYV H33 C33 single 1.099 0.020
CYV H351 C35 single 1.059 0.020
CYV H352 C35 single 1.059 0.020
CYV H353 C35 single 1.059 0.020
CYV H341 C34 single 1.059 0.020
CYV H342 C34 single 1.059 0.020
CYV H343 C34 single 1.059 0.020
CYV C30 C29 single 1.510 0.020
CYV O31 C30 double 1.220 0.020
CYV C29 C22 single 1.524 0.020
CYV H291 C29 single 1.092 0.020
CYV H292 C29 single 1.092 0.020
CYV C23 C22 single 1.524 0.020
CYV C22 C21 single 1.500 0.020
CYV H22 C22 single 1.099 0.020
CYV C24 C23 single 1.510 0.020
CYV H231 C23 single 1.092 0.020
CYV H232 C23 single 1.092 0.020
CYV C25 C24 double 1.340 0.020
CYV H24 C24 single 1.077 0.020
CYV C26 C25 single 1.500 0.020
CYV C27 C25 single 1.500 0.020
CYV H261 C26 single 1.059 0.020
CYV H262 C26 single 1.059 0.020
CYV H263 C26 single 1.059 0.020
CYV H271 C27 single 1.059 0.020
CYV H272 C27 single 1.059 0.020
CYV H273 C27 single 1.059 0.020
CYV C21 N20 single 1.330 0.020
CYV O28 C21 double 1.220 0.020
CYV N20 C12 single 1.450 0.020
CYV HN20 N20 single 1.010 0.020
CYV C12 C19 single 1.524 0.020
CYV C5 C12 single 1.524 0.020
CYV H12 C12 single 1.099 0.020
CYV C6 C5 single 1.524 0.020
CYV H51 C5 single 1.092 0.020
CYV H52 C5 single 1.092 0.020
CYV C7 C6 single 1.510 0.020
CYV H61 C6 single 1.092 0.020
CYV H62 C6 single 1.092 0.020
CYV O8 C7 deloc 1.220 0.020
CYV O11 C7 deloc 1.454 0.020
CYV C9 O11 single 1.426 0.020
CYV C10 C9 single 1.513 0.020
CYV H91 C9 single 1.092 0.020
CYV H92 C9 single 1.092 0.020
CYV H101 C10 single 1.059 0.020
CYV H102 C10 single 1.059 0.020
CYV H103 C10 single 1.059 0.020
CYV C19 C13 single 1.524 0.020
CYV H191 C19 single 1.092 0.020
CYV H192 C19 single 1.092 0.020
CYV C13 C17 single 1.500 0.020
CYV C13 C14 single 1.524 0.020
CYV H13 C13 single 1.099 0.020
CYV C14 C15 single 1.524 0.020
CYV H141 C14 single 1.092 0.020
CYV H142 C14 single 1.092 0.020
CYV C15 N16 single 1.450 0.020
CYV H151 C15 single 1.092 0.020
CYV H152 C15 single 1.092 0.020
CYV N16 C17 single 1.330 0.020
CYV HN16 N16 single 1.010 0.020
CYV C17 O18 double 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
CYV O18 C17 N16 123.000 3.000
CYV O18 C17 C13 120.500 3.000
CYV N16 C17 C13 116.500 3.000
CYV C17 N16 HN16 120.000 3.000
CYV C17 N16 C15 121.500 3.000
CYV HN16 N16 C15 118.500 3.000
CYV N16 C15 H151 109.470 3.000
CYV N16 C15 H152 109.470 3.000
CYV N16 C15 C14 112.000 3.000
CYV H151 C15 H152 107.900 3.000
CYV H151 C15 C14 109.470 3.000
CYV H152 C15 C14 109.470 3.000
CYV C15 C14 H142 109.470 3.000
CYV C15 C14 H141 109.470 3.000
CYV C15 C14 C13 111.000 3.000
CYV H142 C14 H141 107.900 3.000
CYV H142 C14 C13 109.470 3.000
CYV H141 C14 C13 109.470 3.000
CYV C17 C13 H13 108.810 3.000
CYV C17 C13 C19 109.470 3.000
CYV C17 C13 C14 109.470 3.000
CYV H13 C13 C19 108.340 3.000
CYV H13 C13 C14 108.340 3.000
CYV C19 C13 C14 109.470 3.000
CYV C13 C19 H191 109.470 3.000
CYV C13 C19 H192 109.470 3.000
CYV C13 C19 C12 111.000 3.000
CYV H191 C19 H192 107.900 3.000
CYV H191 C19 C12 109.470 3.000
CYV H192 C19 C12 109.470 3.000
CYV C19 C12 H12 108.340 3.000
CYV C19 C12 C5 109.470 3.000
CYV C19 C12 N20 110.000 3.000
CYV H12 C12 C5 108.340 3.000
CYV H12 C12 N20 108.550 3.000
CYV C5 C12 N20 110.000 3.000
CYV C12 C5 H51 109.470 3.000
CYV C12 C5 H52 109.470 3.000
CYV C12 C5 C6 111.000 3.000
CYV H51 C5 H52 107.900 3.000
CYV H51 C5 C6 109.470 3.000
CYV H52 C5 C6 109.470 3.000
CYV C5 C6 H61 109.470 3.000
CYV C5 C6 H62 109.470 3.000
CYV C5 C6 C7 109.470 3.000
CYV H61 C6 H62 107.900 3.000
CYV H61 C6 C7 109.470 3.000
CYV H62 C6 C7 109.470 3.000
CYV C6 C7 O8 120.500 3.000
CYV C6 C7 O11 120.000 3.000
CYV O8 C7 O11 119.000 3.000
CYV C7 O11 C9 120.000 3.000
CYV O11 C9 H91 109.470 3.000
CYV O11 C9 H92 109.470 3.000
CYV O11 C9 C10 109.470 3.000
CYV H91 C9 H92 107.900 3.000
CYV H91 C9 C10 109.470 3.000
CYV H92 C9 C10 109.470 3.000
CYV C9 C10 H103 109.470 3.000
CYV C9 C10 H102 109.470 3.000
CYV C9 C10 H101 109.470 3.000
CYV H103 C10 H102 109.470 3.000
CYV H103 C10 H101 109.470 3.000
CYV H102 C10 H101 109.470 3.000
CYV C12 N20 HN20 118.500 3.000
CYV C12 N20 C21 121.500 3.000
CYV HN20 N20 C21 120.000 3.000
CYV N20 C21 O28 123.000 3.000
CYV N20 C21 C22 116.500 3.000
CYV O28 C21 C22 120.500 3.000
CYV C21 C22 H22 108.810 3.000
CYV C21 C22 C23 109.470 3.000
CYV C21 C22 C29 109.470 3.000
CYV H22 C22 C23 108.340 3.000
CYV H22 C22 C29 108.340 3.000
CYV C23 C22 C29 109.470 3.000
CYV C22 C23 H231 109.470 3.000
CYV C22 C23 H232 109.470 3.000
CYV C22 C23 C24 109.470 3.000
CYV H231 C23 H232 107.900 3.000
CYV H231 C23 C24 109.470 3.000
CYV H232 C23 C24 109.470 3.000
CYV C23 C24 H24 120.000 3.000
CYV C23 C24 C25 120.500 3.000
CYV H24 C24 C25 120.000 3.000
CYV C24 C25 C27 120.000 3.000
CYV C24 C25 C26 120.000 3.000
CYV C27 C25 C26 120.000 3.000
CYV C25 C27 H273 109.470 3.000
CYV C25 C27 H272 109.470 3.000
CYV C25 C27 H271 109.470 3.000
CYV H273 C27 H272 109.470 3.000
CYV H273 C27 H271 109.470 3.000
CYV H272 C27 H271 109.470 3.000
CYV C25 C26 H263 109.470 3.000
CYV C25 C26 H262 109.470 3.000
CYV C25 C26 H261 109.470 3.000
CYV H263 C26 H262 109.470 3.000
CYV H263 C26 H261 109.470 3.000
CYV H262 C26 H261 109.470 3.000
CYV C22 C29 H291 109.470 3.000
CYV C22 C29 H292 109.470 3.000
CYV C22 C29 C30 109.470 3.000
CYV H291 C29 H292 107.900 3.000
CYV H291 C29 C30 109.470 3.000
CYV H292 C29 C30 109.470 3.000
CYV C29 C30 O31 120.500 3.000
CYV C29 C30 C32 120.000 3.000
CYV O31 C30 C32 120.500 3.000
CYV C30 C32 H32 108.810 3.000
CYV C30 C32 C33 109.470 3.000
CYV C30 C32 N36 111.600 3.000
CYV H32 C32 C33 108.340 3.000
CYV H32 C32 N36 108.550 3.000
CYV C33 C32 N36 110.000 3.000
CYV C32 C33 H33 108.340 3.000
CYV C32 C33 C34 111.000 3.000
CYV C32 C33 C35 111.000 3.000
CYV H33 C33 C34 108.340 3.000
CYV H33 C33 C35 108.340 3.000
CYV C34 C33 C35 111.000 3.000
CYV C33 C34 H343 109.470 3.000
CYV C33 C34 H342 109.470 3.000
CYV C33 C34 H341 109.470 3.000
CYV H343 C34 H342 109.470 3.000
CYV H343 C34 H341 109.470 3.000
CYV H342 C34 H341 109.470 3.000
CYV C33 C35 H353 109.470 3.000
CYV C33 C35 H352 109.470 3.000
CYV C33 C35 H351 109.470 3.000
CYV H353 C35 H352 109.470 3.000
CYV H353 C35 H351 109.470 3.000
CYV H352 C35 H351 109.470 3.000
CYV C32 N36 HN36 118.500 3.000
CYV C32 N36 C37 121.500 3.000
CYV HN36 N36 C37 120.000 3.000
CYV N36 C37 O38 123.000 3.000
CYV N36 C37 C39 116.500 3.000
CYV O38 C37 C39 120.500 3.000
CYV C37 C39 H39 108.810 3.000
CYV C37 C39 C40 109.470 3.000
CYV C37 C39 N41 111.600 3.000
CYV H39 C39 C40 108.340 3.000
CYV H39 C39 N41 108.550 3.000
CYV C40 C39 N41 110.000 3.000
CYV C39 C40 H401 109.470 3.000
CYV C39 C40 H402 109.470 3.000
CYV C39 C40 O45 109.470 3.000
CYV H401 C40 H402 107.900 3.000
CYV H401 C40 O45 109.470 3.000
CYV H402 C40 O45 109.470 3.000
CYV C40 O45 HO45 109.470 3.000
CYV C39 N41 HN41 118.500 3.000
CYV C39 N41 C42 121.500 3.000
CYV HN41 N41 C42 120.000 3.000
CYV N41 C42 O43 123.000 3.000
CYV N41 C42 O44 118.000 3.000
CYV O43 C42 O44 119.000 3.000
CYV C42 O44 C46 120.000 3.000
CYV O44 C46 C47 109.470 3.000
CYV O44 C46 C48 109.470 3.000
CYV O44 C46 C49 109.470 3.000
CYV C47 C46 C48 111.000 3.000
CYV C47 C46 C49 111.000 3.000
CYV C48 C46 C49 111.000 3.000
CYV C46 C47 H473 109.470 3.000
CYV C46 C47 H472 109.470 3.000
CYV C46 C47 H471 109.470 3.000
CYV H473 C47 H472 109.470 3.000
CYV H473 C47 H471 109.470 3.000
CYV H472 C47 H471 109.470 3.000
CYV C46 C48 H483 109.470 3.000
CYV C46 C48 H482 109.470 3.000
CYV C46 C48 H481 109.470 3.000
CYV H483 C48 H482 109.470 3.000
CYV H483 C48 H481 109.470 3.000
CYV H482 C48 H481 109.470 3.000
CYV C46 C49 H493 109.470 3.000
CYV C46 C49 H492 109.470 3.000
CYV C46 C49 H491 109.470 3.000
CYV H493 C49 H492 109.470 3.000
CYV H493 C49 H491 109.470 3.000
CYV H492 C49 H491 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
CYV CONST_1 O18 C17 N16 C15 180.000 0.000 0
CYV var_1 C17 N16 C15 C14 30.000 20.000 3
CYV var_2 N16 C15 C14 C13 -30.000 20.000 3
CYV var_3 O18 C17 C13 C19 60.000 20.000 3
CYV var_4 C17 C13 C14 C15 30.000 20.000 3
CYV var_5 C17 C13 C19 C12 -66.461 20.000 3
CYV var_6 C13 C19 C12 N20 -65.005 20.000 3
CYV var_7 C19 C12 C5 C6 -174.962 20.000 3
CYV var_8 C12 C5 C6 C7 179.945 20.000 3
CYV var_9 C5 C6 C7 O11 179.906 20.000 3
CYV var_10 C6 C7 O11 C9 -179.983 20.000 1
CYV var_11 C7 O11 C9 C10 -179.950 20.000 1
CYV var_12 O11 C9 C10 H101 179.995 20.000 3
CYV var_13 C19 C12 N20 C21 85.023 20.000 3
CYV CONST_2 C12 N20 C21 C22 180.000 0.000 0
CYV var_14 N20 C21 C22 C29 158.305 20.000 3
CYV var_15 C21 C22 C23 C24 61.513 20.000 3
CYV var_16 C22 C23 C24 C25 122.959 20.000 1
CYV CONST_3 C23 C24 C25 C26 -3.861 0.000 0
CYV var_17 C24 C25 C27 H271 0.022 20.000 1
CYV var_18 C24 C25 C26 H261 84.786 20.000 1
CYV var_19 C21 C22 C29 C30 -174.969 20.000 3
CYV var_20 C22 C29 C30 C32 -173.990 20.000 3
CYV var_21 C29 C30 C32 N36 160.086 20.000 3
CYV var_22 C30 C32 C33 C35 174.224 20.000 3
CYV var_23 C32 C33 C34 H341 59.996 20.000 3
CYV var_24 C32 C33 C35 H351 67.713 20.000 3
CYV var_25 C30 C32 N36 C37 -155.027 20.000 3
CYV CONST_4 C32 N36 C37 C39 180.000 0.000 0
CYV var_26 N36 C37 C39 N41 -179.980 20.000 3
CYV var_27 C37 C39 C40 O45 -54.978 20.000 3
CYV var_28 C39 C40 O45 HO45 -179.997 20.000 1
CYV var_29 C37 C39 N41 C42 -154.987 20.000 3
CYV CONST_5 C39 N41 C42 O44 180.000 0.000 0
CYV var_30 N41 C42 O44 C46 -179.774 20.000 1
CYV var_31 C42 O44 C46 C49 60.053 20.000 1
CYV var_32 O44 C46 C47 H471 60.025 20.000 1
CYV var_33 O44 C46 C48 H481 60.031 20.000 1
CYV var_34 O44 C46 C49 H491 59.940 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
CYV chir_01 C46 O44 C49 C48 negativ
CYV chir_02 C39 N41 C40 C37 negativ
CYV chir_03 C32 N36 C33 C30 negativ
CYV chir_04 C33 C32 C35 C34 negativ
CYV chir_05 C22 C29 C23 C21 negativ
CYV chir_06 C12 N20 C5 C19 positiv
CYV chir_07 C13 C19 C14 C17 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
CYV plan-1 C42 0.020
CYV plan-1 O43 0.020
CYV plan-1 O44 0.020
CYV plan-1 N41 0.020
CYV plan-1 HN41 0.020
CYV plan-2 N41 0.020
CYV plan-2 C42 0.020
CYV plan-2 C39 0.020
CYV plan-2 HN41 0.020
CYV plan-3 C37 0.020
CYV plan-3 C39 0.020
CYV plan-3 O38 0.020
CYV plan-3 N36 0.020
CYV plan-3 HN36 0.020
CYV plan-4 N36 0.020
CYV plan-4 C37 0.020
CYV plan-4 C32 0.020
CYV plan-4 HN36 0.020
CYV plan-5 C30 0.020
CYV plan-5 C32 0.020
CYV plan-5 O31 0.020
CYV plan-5 C29 0.020
CYV plan-6 C24 0.020
CYV plan-6 C23 0.020
CYV plan-6 C25 0.020
CYV plan-6 H24 0.020
CYV plan-6 C26 0.020
CYV plan-6 C27 0.020
CYV plan-7 C21 0.020
CYV plan-7 C22 0.020
CYV plan-7 O28 0.020
CYV plan-7 N20 0.020
CYV plan-7 HN20 0.020
CYV plan-8 N20 0.020
CYV plan-8 C21 0.020
CYV plan-8 C12 0.020
CYV plan-8 HN20 0.020
CYV plan-9 C7 0.020
CYV plan-9 C6 0.020
CYV plan-9 O11 0.020
CYV plan-9 O8 0.020
CYV plan-10 N16 0.020
CYV plan-10 C15 0.020
CYV plan-10 C17 0.020
CYV plan-10 HN16 0.020
CYV plan-11 C17 0.020
CYV plan-11 C13 0.020
CYV plan-11 N16 0.020
CYV plan-11 O18 0.020
CYV plan-11 HN16 0.020
# ------------------------------------------------------
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