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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
PCM PCM '1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUC' non-polymer 85 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCM
#
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
PCM O40 O O 0.000 0.000 0.000 0.000
PCM C39 C C 0.000 -0.931 0.265 -0.731
PCM C34 C CH1 0.000 -0.689 1.013 -2.016
PCM H34 H H 0.000 -1.255 1.955 -2.004
PCM C35 C CH2 0.000 -1.150 0.157 -3.198
PCM H351 H H 0.000 -2.208 -0.086 -3.080
PCM H352 H H 0.000 -0.566 -0.765 -3.228
PCM C36 C CH1 0.000 -0.945 0.934 -4.501
PCM H36 H H 0.000 0.099 1.273 -4.565
PCM C38 C CH3 0.000 -1.876 2.146 -4.522
PCM H383 H H 0.000 -1.604 2.816 -3.747
PCM H382 H H 0.000 -1.796 2.638 -5.457
PCM H381 H H 0.000 -2.876 1.827 -4.376
PCM C37 C CH3 0.000 -1.262 0.027 -5.691
PCM H373 H H 0.000 -0.617 -0.814 -5.677
PCM H372 H H 0.000 -2.268 -0.300 -5.630
PCM H371 H H 0.000 -1.120 0.564 -6.594
PCM N43 N NH1 0.000 0.740 1.303 -2.151
PCM HN4 H H 0.000 1.420 0.570 -2.010
PCM C32 C C 0.000 1.148 2.549 -2.463
PCM O33 O O 0.000 0.334 3.444 -2.578
PCM O31 O O2 0.000 2.457 2.802 -2.649
PCM C30 C CH2 0.000 2.896 4.144 -2.985
PCM H301 H H 0.000 2.602 4.833 -2.189
PCM H302 H H 0.000 2.432 4.455 -3.923
PCM C27 C CR6 0.000 4.396 4.160 -3.136
PCM C26 C CR16 0.000 4.969 3.913 -4.369
PCM H26 H H 0.000 4.341 3.708 -5.227
PCM C25 C CR16 0.000 6.344 3.927 -4.507
PCM H25 H H 0.000 6.793 3.733 -5.474
PCM C28 C CR16 0.000 5.198 4.426 -2.042
PCM H28 H H 0.000 4.748 4.628 -1.077
PCM C29 C CR16 0.000 6.574 4.435 -2.179
PCM H29 H H 0.000 7.203 4.636 -1.320
PCM C24 C CR16 0.000 7.147 4.188 -3.412
PCM H24 H H 0.000 8.224 4.199 -3.521
PCM N41 N N 0.000 -2.181 -0.110 -0.394
PCM C21 C CH2 0.000 -2.557 -0.841 0.822
PCM H212 H H 0.000 -2.279 -0.273 1.712
PCM H211 H H 0.000 -2.069 -1.818 0.849
PCM C42 C CH2 0.000 -3.393 0.144 -1.182
PCM H421 H H 0.000 -3.477 -0.570 -2.004
PCM H422 H H 0.000 -3.388 1.160 -1.582
PCM C22 C C 0.000 -4.571 -0.025 -0.241
PCM O23 O O 0.000 -5.649 0.516 -0.298
PCM C19 C CH1 0.000 -4.082 -1.029 0.788
PCM H19 H H 0.000 -4.335 -2.052 0.475
PCM N18 N NH1 0.000 -4.663 -0.739 2.100
PCM HN8 H H 0.000 -4.208 -0.083 2.719
PCM C16 C C 0.000 -5.804 -1.347 2.482
PCM O17 O O 0.000 -6.349 -2.133 1.739
PCM C11 C CH1 0.000 -6.402 -1.048 3.833
PCM H11 H H 0.000 -6.636 0.024 3.900
PCM C12 C CH2 0.000 -5.400 -1.421 4.927
PCM H121 H H 0.000 -4.458 -0.897 4.752
PCM H122 H H 0.000 -5.225 -2.499 4.907
PCM C13 C CH1 0.000 -5.962 -1.020 6.293
PCM H13 H H 0.000 -6.955 -1.471 6.427
PCM C15 C CH3 0.000 -6.080 0.503 6.368
PCM H153 H H 0.000 -6.815 0.836 5.681
PCM H152 H H 0.000 -6.359 0.789 7.349
PCM H151 H H 0.000 -5.147 0.943 6.125
PCM C14 C CH3 0.000 -5.024 -1.514 7.396
PCM H143 H H 0.000 -4.942 -2.569 7.345
PCM H142 H H 0.000 -4.067 -1.079 7.268
PCM H141 H H 0.000 -5.413 -1.236 8.342
PCM N20 N NH1 0.000 -7.629 -1.828 4.008
PCM HN2 H H 0.000 -7.631 -2.818 3.806
PCM C9 C C 0.000 -8.755 -1.226 4.437
PCM O10 O O 0.000 -8.773 -0.024 4.609
PCM O8 O O2 0.000 -9.860 -1.957 4.676
PCM C7 C CH2 0.000 -11.073 -1.308 5.139
PCM H71 H H 0.000 -11.397 -0.574 4.399
PCM H72 H H 0.000 -10.876 -0.805 6.088
PCM C4 C CR6 0.000 -12.154 -2.341 5.331
PCM C3 C CR16 0.000 -12.301 -2.971 6.551
PCM H3 H H 0.000 -11.639 -2.723 7.372
PCM C2 C CR16 0.000 -13.293 -3.918 6.726
PCM H2 H H 0.000 -13.408 -4.411 7.683
PCM C5 C CR16 0.000 -13.003 -2.654 4.285
PCM H5 H H 0.000 -12.893 -2.154 3.331
PCM C6 C CR16 0.000 -13.991 -3.604 4.458
PCM H6 H H 0.000 -14.651 -3.855 3.636
PCM C1 C CR16 0.000 -14.138 -4.234 5.679
PCM H1 H H 0.000 -14.915 -4.976 5.816
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
PCM O40 n/a C39 START
PCM C39 O40 N41 .
PCM C34 C39 N43 .
PCM H34 C34 . .
PCM C35 C34 C36 .
PCM H351 C35 . .
PCM H352 C35 . .
PCM C36 C35 C37 .
PCM H36 C36 . .
PCM C38 C36 H381 .
PCM H383 C38 . .
PCM H382 C38 . .
PCM H381 C38 . .
PCM C37 C36 H371 .
PCM H373 C37 . .
PCM H372 C37 . .
PCM H371 C37 . .
PCM N43 C34 C32 .
PCM HN4 N43 . .
PCM C32 N43 O31 .
PCM O33 C32 . .
PCM O31 C32 C30 .
PCM C30 O31 C27 .
PCM H301 C30 . .
PCM H302 C30 . .
PCM C27 C30 C28 .
PCM C26 C27 C25 .
PCM H26 C26 . .
PCM C25 C26 H25 .
PCM H25 C25 . .
PCM C28 C27 C29 .
PCM H28 C28 . .
PCM C29 C28 C24 .
PCM H29 C29 . .
PCM C24 C29 H24 .
PCM H24 C24 . .
PCM N41 C39 C42 .
PCM C21 N41 H211 .
PCM H212 C21 . .
PCM H211 C21 . .
PCM C42 N41 C22 .
PCM H421 C42 . .
PCM H422 C42 . .
PCM C22 C42 C19 .
PCM O23 C22 . .
PCM C19 C22 N18 .
PCM H19 C19 . .
PCM N18 C19 C16 .
PCM HN8 N18 . .
PCM C16 N18 C11 .
PCM O17 C16 . .
PCM C11 C16 N20 .
PCM H11 C11 . .
PCM C12 C11 C13 .
PCM H121 C12 . .
PCM H122 C12 . .
PCM C13 C12 C14 .
PCM H13 C13 . .
PCM C15 C13 H151 .
PCM H153 C15 . .
PCM H152 C15 . .
PCM H151 C15 . .
PCM C14 C13 H141 .
PCM H143 C14 . .
PCM H142 C14 . .
PCM H141 C14 . .
PCM N20 C11 C9 .
PCM HN2 N20 . .
PCM C9 N20 O8 .
PCM O10 C9 . .
PCM O8 C9 C7 .
PCM C7 O8 C4 .
PCM H71 C7 . .
PCM H72 C7 . .
PCM C4 C7 C5 .
PCM C3 C4 C2 .
PCM H3 C3 . .
PCM C2 C3 H2 .
PCM H2 C2 . .
PCM C5 C4 C6 .
PCM H5 C5 . .
PCM C6 C5 C1 .
PCM H6 C6 . .
PCM C1 C6 H1 .
PCM H1 C1 . END
PCM C1 C2 . ADD
PCM C19 C21 . ADD
PCM C24 C25 . 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
PCM C1 C2 double 1.390 0.020
PCM C1 C6 single 1.390 0.020
PCM H1 C1 single 1.083 0.020
PCM C2 C3 single 1.390 0.020
PCM H2 C2 single 1.083 0.020
PCM C3 C4 double 1.390 0.020
PCM H3 C3 single 1.083 0.020
PCM C5 C4 single 1.390 0.020
PCM C4 C7 single 1.511 0.020
PCM C6 C5 double 1.390 0.020
PCM H5 C5 single 1.083 0.020
PCM H6 C6 single 1.083 0.020
PCM C7 O8 single 1.426 0.020
PCM H71 C7 single 1.092 0.020
PCM H72 C7 single 1.092 0.020
PCM O8 C9 single 1.454 0.020
PCM O10 C9 double 1.220 0.020
PCM C9 N20 single 1.330 0.020
PCM C12 C11 single 1.524 0.020
PCM C11 C16 single 1.500 0.020
PCM N20 C11 single 1.450 0.020
PCM H11 C11 single 1.099 0.020
PCM C13 C12 single 1.524 0.020
PCM H121 C12 single 1.092 0.020
PCM H122 C12 single 1.092 0.020
PCM C14 C13 single 1.524 0.020
PCM C15 C13 single 1.524 0.020
PCM H13 C13 single 1.099 0.020
PCM H141 C14 single 1.059 0.020
PCM H142 C14 single 1.059 0.020
PCM H143 C14 single 1.059 0.020
PCM H151 C15 single 1.059 0.020
PCM H152 C15 single 1.059 0.020
PCM H153 C15 single 1.059 0.020
PCM O17 C16 double 1.220 0.020
PCM C16 N18 single 1.330 0.020
PCM N18 C19 single 1.450 0.020
PCM HN8 N18 single 1.010 0.020
PCM C19 C21 single 1.524 0.020
PCM C19 C22 single 1.500 0.020
PCM H19 C19 single 1.099 0.020
PCM HN2 N20 single 1.010 0.020
PCM C21 N41 single 1.455 0.020
PCM H211 C21 single 1.092 0.020
PCM H212 C21 single 1.092 0.020
PCM O23 C22 double 1.220 0.020
PCM C22 C42 single 1.510 0.020
PCM C24 C25 double 1.390 0.020
PCM C24 C29 single 1.390 0.020
PCM H24 C24 single 1.083 0.020
PCM C25 C26 single 1.390 0.020
PCM H25 C25 single 1.083 0.020
PCM C26 C27 double 1.390 0.020
PCM H26 C26 single 1.083 0.020
PCM C28 C27 single 1.390 0.020
PCM C27 C30 single 1.511 0.020
PCM C29 C28 double 1.390 0.020
PCM H28 C28 single 1.083 0.020
PCM H29 C29 single 1.083 0.020
PCM C30 O31 single 1.426 0.020
PCM H301 C30 single 1.092 0.020
PCM H302 C30 single 1.092 0.020
PCM O31 C32 single 1.454 0.020
PCM O33 C32 double 1.220 0.020
PCM C32 N43 single 1.330 0.020
PCM C35 C34 single 1.524 0.020
PCM C34 C39 single 1.500 0.020
PCM N43 C34 single 1.450 0.020
PCM H34 C34 single 1.099 0.020
PCM C36 C35 single 1.524 0.020
PCM H351 C35 single 1.092 0.020
PCM H352 C35 single 1.092 0.020
PCM C37 C36 single 1.524 0.020
PCM C38 C36 single 1.524 0.020
PCM H36 C36 single 1.099 0.020
PCM H371 C37 single 1.059 0.020
PCM H372 C37 single 1.059 0.020
PCM H373 C37 single 1.059 0.020
PCM H381 C38 single 1.059 0.020
PCM H382 C38 single 1.059 0.020
PCM H383 C38 single 1.059 0.020
PCM C39 O40 double 1.220 0.020
PCM N41 C39 single 1.330 0.020
PCM C42 N41 single 1.455 0.020
PCM H421 C42 single 1.092 0.020
PCM H422 C42 single 1.092 0.020
PCM HN4 N43 single 1.010 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
PCM O40 C39 C34 120.500 3.000
PCM O40 C39 N41 123.000 3.000
PCM C34 C39 N41 116.500 3.000
PCM C39 C34 H34 108.810 3.000
PCM C39 C34 C35 109.470 3.000
PCM C39 C34 N43 111.600 3.000
PCM H34 C34 C35 108.340 3.000
PCM H34 C34 N43 108.550 3.000
PCM C35 C34 N43 110.000 3.000
PCM C34 C35 H351 109.470 3.000
PCM C34 C35 H352 109.470 3.000
PCM C34 C35 C36 111.000 3.000
PCM H351 C35 H352 107.900 3.000
PCM H351 C35 C36 109.470 3.000
PCM H352 C35 C36 109.470 3.000
PCM C35 C36 H36 108.340 3.000
PCM C35 C36 C38 111.000 3.000
PCM C35 C36 C37 111.000 3.000
PCM H36 C36 C38 108.340 3.000
PCM H36 C36 C37 108.340 3.000
PCM C38 C36 C37 111.000 3.000
PCM C36 C38 H383 109.470 3.000
PCM C36 C38 H382 109.470 3.000
PCM C36 C38 H381 109.470 3.000
PCM H383 C38 H382 109.470 3.000
PCM H383 C38 H381 109.470 3.000
PCM H382 C38 H381 109.470 3.000
PCM C36 C37 H373 109.470 3.000
PCM C36 C37 H372 109.470 3.000
PCM C36 C37 H371 109.470 3.000
PCM H373 C37 H372 109.470 3.000
PCM H373 C37 H371 109.470 3.000
PCM H372 C37 H371 109.470 3.000
PCM C34 N43 HN4 118.500 3.000
PCM C34 N43 C32 121.500 3.000
PCM HN4 N43 C32 120.000 3.000
PCM N43 C32 O33 123.000 3.000
PCM N43 C32 O31 118.000 3.000
PCM O33 C32 O31 119.000 3.000
PCM C32 O31 C30 120.000 3.000
PCM O31 C30 H301 109.470 3.000
PCM O31 C30 H302 109.470 3.000
PCM O31 C30 C27 109.470 3.000
PCM H301 C30 H302 107.900 3.000
PCM H301 C30 C27 109.470 3.000
PCM H302 C30 C27 109.470 3.000
PCM C30 C27 C26 120.000 3.000
PCM C30 C27 C28 120.000 3.000
PCM C26 C27 C28 120.000 3.000
PCM C27 C26 H26 120.000 3.000
PCM C27 C26 C25 120.000 3.000
PCM H26 C26 C25 120.000 3.000
PCM C26 C25 H25 120.000 3.000
PCM C26 C25 C24 120.000 3.000
PCM H25 C25 C24 120.000 3.000
PCM C27 C28 H28 120.000 3.000
PCM C27 C28 C29 120.000 3.000
PCM H28 C28 C29 120.000 3.000
PCM C28 C29 H29 120.000 3.000
PCM C28 C29 C24 120.000 3.000
PCM H29 C29 C24 120.000 3.000
PCM C29 C24 H24 120.000 3.000
PCM C29 C24 C25 120.000 3.000
PCM H24 C24 C25 120.000 3.000
PCM C39 N41 C21 127.000 3.000
PCM C39 N41 C42 127.000 3.000
PCM C21 N41 C42 120.000 3.000
PCM N41 C21 H212 109.470 3.000
PCM N41 C21 H211 109.470 3.000
PCM N41 C21 C19 105.000 3.000
PCM H212 C21 H211 107.900 3.000
PCM H212 C21 C19 109.470 3.000
PCM H211 C21 C19 109.470 3.000
PCM N41 C42 H421 109.470 3.000
PCM N41 C42 H422 109.470 3.000
PCM N41 C42 C22 109.500 3.000
PCM H421 C42 H422 107.900 3.000
PCM H421 C42 C22 109.470 3.000
PCM H422 C42 C22 109.470 3.000
PCM C42 C22 O23 120.500 3.000
PCM C42 C22 C19 120.000 3.000
PCM O23 C22 C19 120.500 3.000
PCM C22 C19 H19 108.810 3.000
PCM C22 C19 N18 111.600 3.000
PCM C22 C19 C21 109.470 3.000
PCM H19 C19 N18 108.550 3.000
PCM H19 C19 C21 108.340 3.000
PCM N18 C19 C21 110.000 3.000
PCM C19 N18 HN8 118.500 3.000
PCM C19 N18 C16 121.500 3.000
PCM HN8 N18 C16 120.000 3.000
PCM N18 C16 O17 123.000 3.000
PCM N18 C16 C11 116.500 3.000
PCM O17 C16 C11 120.500 3.000
PCM C16 C11 H11 108.810 3.000
PCM C16 C11 C12 109.470 3.000
PCM C16 C11 N20 111.600 3.000
PCM H11 C11 C12 108.340 3.000
PCM H11 C11 N20 108.550 3.000
PCM C12 C11 N20 110.000 3.000
PCM C11 C12 H121 109.470 3.000
PCM C11 C12 H122 109.470 3.000
PCM C11 C12 C13 111.000 3.000
PCM H121 C12 H122 107.900 3.000
PCM H121 C12 C13 109.470 3.000
PCM H122 C12 C13 109.470 3.000
PCM C12 C13 H13 108.340 3.000
PCM C12 C13 C15 111.000 3.000
PCM C12 C13 C14 111.000 3.000
PCM H13 C13 C15 108.340 3.000
PCM H13 C13 C14 108.340 3.000
PCM C15 C13 C14 111.000 3.000
PCM C13 C15 H153 109.470 3.000
PCM C13 C15 H152 109.470 3.000
PCM C13 C15 H151 109.470 3.000
PCM H153 C15 H152 109.470 3.000
PCM H153 C15 H151 109.470 3.000
PCM H152 C15 H151 109.470 3.000
PCM C13 C14 H143 109.470 3.000
PCM C13 C14 H142 109.470 3.000
PCM C13 C14 H141 109.470 3.000
PCM H143 C14 H142 109.470 3.000
PCM H143 C14 H141 109.470 3.000
PCM H142 C14 H141 109.470 3.000
PCM C11 N20 HN2 118.500 3.000
PCM C11 N20 C9 121.500 3.000
PCM HN2 N20 C9 120.000 3.000
PCM N20 C9 O10 123.000 3.000
PCM N20 C9 O8 118.000 3.000
PCM O10 C9 O8 119.000 3.000
PCM C9 O8 C7 120.000 3.000
PCM O8 C7 H71 109.470 3.000
PCM O8 C7 H72 109.470 3.000
PCM O8 C7 C4 109.470 3.000
PCM H71 C7 H72 107.900 3.000
PCM H71 C7 C4 109.470 3.000
PCM H72 C7 C4 109.470 3.000
PCM C7 C4 C3 120.000 3.000
PCM C7 C4 C5 120.000 3.000
PCM C3 C4 C5 120.000 3.000
PCM C4 C3 H3 120.000 3.000
PCM C4 C3 C2 120.000 3.000
PCM H3 C3 C2 120.000 3.000
PCM C3 C2 H2 120.000 3.000
PCM C3 C2 C1 120.000 3.000
PCM H2 C2 C1 120.000 3.000
PCM C4 C5 H5 120.000 3.000
PCM C4 C5 C6 120.000 3.000
PCM H5 C5 C6 120.000 3.000
PCM C5 C6 H6 120.000 3.000
PCM C5 C6 C1 120.000 3.000
PCM H6 C6 C1 120.000 3.000
PCM C6 C1 H1 120.000 3.000
PCM C6 C1 C2 120.000 3.000
PCM H1 C1 C2 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
PCM var_1 O40 C39 C34 N43 -0.020 20.000 3
PCM var_2 C39 C34 C35 C36 178.254 20.000 3
PCM var_3 C34 C35 C36 C37 173.932 20.000 3
PCM var_4 C35 C36 C38 H381 -55.183 20.000 3
PCM var_5 C35 C36 C37 H371 179.987 20.000 3
PCM var_6 C39 C34 N43 C32 -131.277 20.000 3
PCM CONST_1 C34 N43 C32 O31 180.000 0.000 0
PCM var_7 N43 C32 O31 C30 -179.985 20.000 1
PCM var_8 C32 O31 C30 C27 179.953 20.000 1
PCM var_9 O31 C30 C27 C28 -90.278 20.000 2
PCM CONST_2 C30 C27 C26 C25 180.000 0.000 0
PCM CONST_3 C27 C26 C25 C24 0.000 0.000 0
PCM CONST_4 C30 C27 C28 C29 180.000 0.000 0
PCM CONST_5 C27 C28 C29 C24 0.000 0.000 0
PCM CONST_6 C28 C29 C24 C25 0.000 0.000 0
PCM CONST_7 C29 C24 C25 C26 0.000 0.000 0
PCM CONST_8 O40 C39 N41 C42 180.000 0.000 0
PCM var_10 C39 N41 C21 C19 180.000 20.000 1
PCM var_11 C39 N41 C42 C22 -150.000 20.000 1
PCM var_12 N41 C42 C22 C19 -30.000 20.000 3
PCM var_13 C42 C22 C19 N18 150.000 20.000 3
PCM var_14 C22 C19 C21 N41 -30.000 20.000 3
PCM var_15 C22 C19 N18 C16 93.036 20.000 3
PCM CONST_9 C19 N18 C16 C11 180.000 0.000 0
PCM var_16 N18 C16 C11 N20 -179.990 20.000 3
PCM var_17 C16 C11 C12 C13 175.720 20.000 3
PCM var_18 C11 C12 C13 C14 174.567 20.000 3
PCM var_19 C12 C13 C15 H151 -53.350 20.000 3
PCM var_20 C12 C13 C14 H141 179.999 20.000 3
PCM var_21 C16 C11 N20 C9 -131.331 20.000 3
PCM CONST_10 C11 N20 C9 O8 180.000 0.000 0
PCM var_22 N20 C9 O8 C7 179.997 20.000 1
PCM var_23 C9 O8 C7 C4 -179.918 20.000 1
PCM var_24 O8 C7 C4 C5 -90.291 20.000 2
PCM CONST_11 C7 C4 C3 C2 180.000 0.000 0
PCM CONST_12 C4 C3 C2 C1 0.000 0.000 0
PCM CONST_13 C7 C4 C5 C6 180.000 0.000 0
PCM CONST_14 C4 C5 C6 C1 0.000 0.000 0
PCM CONST_15 C5 C6 C1 C2 0.000 0.000 0
PCM CONST_16 C6 C1 C2 C3 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
PCM chir_01 C11 C12 C16 N20 negativ
PCM chir_02 C13 C12 C14 C15 negativ
PCM chir_03 C19 N18 C21 C22 positiv
PCM chir_04 C34 C35 C39 N43 negativ
PCM chir_05 C36 C35 C37 C38 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
PCM plan-1 C1 0.020
PCM plan-1 C2 0.020
PCM plan-1 C6 0.020
PCM plan-1 H1 0.020
PCM plan-1 C3 0.020
PCM plan-1 C4 0.020
PCM plan-1 C5 0.020
PCM plan-1 H2 0.020
PCM plan-1 H3 0.020
PCM plan-1 C7 0.020
PCM plan-1 H5 0.020
PCM plan-1 H6 0.020
PCM plan-2 C9 0.020
PCM plan-2 O8 0.020
PCM plan-2 O10 0.020
PCM plan-2 N20 0.020
PCM plan-2 HN2 0.020
PCM plan-3 C16 0.020
PCM plan-3 C11 0.020
PCM plan-3 O17 0.020
PCM plan-3 N18 0.020
PCM plan-3 HN8 0.020
PCM plan-4 N18 0.020
PCM plan-4 C16 0.020
PCM plan-4 C19 0.020
PCM plan-4 HN8 0.020
PCM plan-5 N20 0.020
PCM plan-5 C9 0.020
PCM plan-5 C11 0.020
PCM plan-5 HN2 0.020
PCM plan-6 C22 0.020
PCM plan-6 C19 0.020
PCM plan-6 O23 0.020
PCM plan-6 C42 0.020
PCM plan-7 C24 0.020
PCM plan-7 C25 0.020
PCM plan-7 C29 0.020
PCM plan-7 H24 0.020
PCM plan-7 C26 0.020
PCM plan-7 C27 0.020
PCM plan-7 C28 0.020
PCM plan-7 H25 0.020
PCM plan-7 H26 0.020
PCM plan-7 C30 0.020
PCM plan-7 H28 0.020
PCM plan-7 H29 0.020
PCM plan-8 C32 0.020
PCM plan-8 O31 0.020
PCM plan-8 O33 0.020
PCM plan-8 N43 0.020
PCM plan-8 HN4 0.020
PCM plan-9 C39 0.020
PCM plan-9 C34 0.020
PCM plan-9 O40 0.020
PCM plan-9 N41 0.020
PCM plan-10 N41 0.020
PCM plan-10 C21 0.020
PCM plan-10 C39 0.020
PCM plan-10 C42 0.020
PCM plan-11 N43 0.020
PCM plan-11 C32 0.020
PCM plan-11 C34 0.020
PCM plan-11 HN4 0.020
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