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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
CPS CPS '3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONI' non-polymer 100 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPS
#
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
CPS O1S O OS 0.000 0.000 0.000 0.000
CPS S S ST 0.000 -0.166 -1.446 0.030
CPS O2S O OS -1.000 -0.256 -1.910 1.406
CPS O3S O OS 0.000 0.950 -2.091 -0.643
CPS C32 C CH2 0.000 -1.699 -1.876 -0.835
CPS H32 H H 0.000 -1.833 -2.960 -0.820
CPS H32A H H 0.000 -1.641 -1.532 -1.870
CPS C31 C CH2 0.000 -2.885 -1.204 -0.140
CPS H31 H H 0.000 -2.749 -0.121 -0.156
CPS H31A H H 0.000 -2.940 -1.548 0.896
CPS C30 C CH2 0.000 -4.179 -1.569 -0.870
CPS H30 H H 0.000 -4.313 -2.653 -0.854
CPS H30A H H 0.000 -4.121 -1.226 -1.905
CPS N2 N NT 1.000 -5.317 -0.923 -0.201
CPS C28 C CH3 0.000 -5.135 0.535 -0.223
CPS H28B H H 0.000 -4.239 0.786 0.283
CPS H28A H H 0.000 -5.079 0.869 -1.226
CPS H28 H H 0.000 -5.955 1.000 0.259
CPS C29 C CH3 0.000 -5.393 -1.386 1.192
CPS H29B H H 0.000 -4.497 -1.134 1.697
CPS H29A H H 0.000 -6.213 -0.920 1.674
CPS H29 H H 0.000 -5.525 -2.437 1.208
CPS C27 C CH2 0.000 -6.559 -1.272 -0.903
CPS H271 H H 0.000 -6.693 -2.356 -0.888
CPS H272 H H 0.000 -6.501 -0.928 -1.937
CPS C26 C CH2 0.000 -7.744 -0.601 -0.206
CPS H261 H H 0.000 -7.608 0.483 -0.221
CPS H262 H H 0.000 -7.800 -0.945 0.829
CPS C25 C CH2 0.000 -9.039 -0.964 -0.936
CPS H25 H H 0.000 -9.172 -2.048 -0.921
CPS H25A H H 0.000 -8.981 -0.621 -1.971
CPS N1 N NH1 0.000 -10.173 -0.321 -0.269
CPS HN1 H H 0.000 -10.019 0.257 0.544
CPS C24 C C 0.000 -11.422 -0.500 -0.741
CPS O1 O O 0.000 -11.607 -1.195 -1.718
CPS C23 C CH2 0.000 -12.590 0.161 -0.056
CPS H23 H H 0.000 -12.454 1.245 -0.071
CPS H23A H H 0.000 -12.646 -0.182 0.979
CPS C22 C CH2 0.000 -13.884 -0.202 -0.786
CPS H22 H H 0.000 -14.018 -1.286 -0.771
CPS H22A H H 0.000 -13.826 0.142 -1.821
CPS C20 C CH1 0.000 -15.069 0.470 -0.089
CPS H20 H H 0.000 -15.074 0.193 0.974
CPS C21 C CH3 0.000 -14.943 1.989 -0.222
CPS H21B H H 0.000 -14.010 2.302 0.170
CPS H21A H H 0.000 -15.006 2.262 -1.243
CPS H21 H H 0.000 -15.726 2.458 0.317
CPS C9 C CH1 0.000 -16.374 0.007 -0.742
CPS H9 H H 0.000 -16.413 0.336 -1.790
CPS C5 C CT 0.000 -17.572 0.552 0.028
CPS C10 C CH3 0.000 -17.217 0.687 1.509
CPS H10B H H 0.000 -16.836 -0.234 1.868
CPS H10A H H 0.000 -16.484 1.442 1.631
CPS H10 H H 0.000 -18.085 0.947 2.059
CPS C4 C CH1 0.000 -18.168 1.852 -0.477
CPS H4 H H 0.000 -17.415 2.651 -0.431
CPS O4 O OH1 0.000 -18.622 1.688 -1.822
CPS HO4 H H 0.000 -19.031 2.509 -2.126
CPS C8 C CH2 0.000 -16.495 -1.531 -0.657
CPS H8 H H 0.000 -15.659 -1.960 -0.101
CPS H8A H H 0.000 -16.535 -1.977 -1.653
CPS C7 C CH2 0.000 -17.822 -1.821 0.096
CPS H7 H H 0.000 -17.674 -1.957 1.169
CPS H7A H H 0.000 -18.354 -2.684 -0.309
CPS C6 C CH1 0.000 -18.643 -0.551 -0.151
CPS H6 H H 0.000 -19.039 -0.541 -1.177
CPS C18 C CH1 0.000 -19.748 -0.269 0.848
CPS H18 H H 0.000 -19.331 -0.207 1.863
CPS C19 C CH1 0.000 -20.386 1.074 0.459
CPS H19 H H 0.000 -20.824 0.979 -0.545
CPS C3 C CH2 0.000 -19.354 2.197 0.438
CPS H3A H H 0.000 -18.995 2.355 1.457
CPS H3 H H 0.000 -19.840 3.106 0.079
CPS C2 C CT 0.000 -21.501 1.405 1.452
CPS C11 C CH3 0.000 -20.917 1.485 2.864
CPS H11B H H 0.000 -20.479 0.554 3.120
CPS H11A H H 0.000 -20.178 2.243 2.900
CPS H11 H H 0.000 -21.688 1.712 3.554
CPS C17 C CH1 0.000 -20.814 -1.364 0.785
CPS H17 H H 0.000 -20.363 -2.330 1.051
CPS O3 O OH1 0.000 -21.347 -1.434 -0.538
CPS HO3 H H 0.000 -22.021 -2.126 -0.577
CPS C16 C CH2 0.000 -21.938 -1.036 1.770
CPS H16 H H 0.000 -21.530 -0.984 2.782
CPS H16A H H 0.000 -22.699 -1.819 1.726
CPS C15 C CH1 0.000 -22.567 0.309 1.402
CPS H15 H H 0.000 -23.367 0.546 2.117
CPS C14 C CH2 0.000 -23.153 0.230 -0.008
CPS H14 H H 0.000 -23.912 -0.554 -0.043
CPS H14A H H 0.000 -22.358 -0.003 -0.720
CPS C13 C CH1 0.000 -23.787 1.574 -0.372
CPS H13 H H 0.000 -24.585 1.808 0.347
CPS O2 O OH1 0.000 -24.338 1.501 -1.689
CPS HO2 H H 0.000 -24.739 2.351 -1.917
CPS C12 C CH2 0.000 -22.721 2.671 -0.324
CPS H12 H H 0.000 -23.175 3.629 -0.584
CPS H12A H H 0.000 -21.929 2.439 -1.039
CPS C1 C CH2 0.000 -22.132 2.750 1.085
CPS H1A H H 0.000 -22.924 2.988 1.798
CPS H1 H H 0.000 -21.369 3.531 1.117
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
CPS O1S n/a S START
CPS S O1S C32 .
CPS O2S S . .
CPS O3S S . .
CPS C32 S C31 .
CPS H32 C32 . .
CPS H32A C32 . .
CPS C31 C32 C30 .
CPS H31 C31 . .
CPS H31A C31 . .
CPS C30 C31 N2 .
CPS H30 C30 . .
CPS H30A C30 . .
CPS N2 C30 C27 .
CPS C28 N2 H28 .
CPS H28B C28 . .
CPS H28A C28 . .
CPS H28 C28 . .
CPS C29 N2 H29 .
CPS H29B C29 . .
CPS H29A C29 . .
CPS H29 C29 . .
CPS C27 N2 C26 .
CPS H271 C27 . .
CPS H272 C27 . .
CPS C26 C27 C25 .
CPS H261 C26 . .
CPS H262 C26 . .
CPS C25 C26 N1 .
CPS H25 C25 . .
CPS H25A C25 . .
CPS N1 C25 C24 .
CPS HN1 N1 . .
CPS C24 N1 C23 .
CPS O1 C24 . .
CPS C23 C24 C22 .
CPS H23 C23 . .
CPS H23A C23 . .
CPS C22 C23 C20 .
CPS H22 C22 . .
CPS H22A C22 . .
CPS C20 C22 C9 .
CPS H20 C20 . .
CPS C21 C20 H21 .
CPS H21B C21 . .
CPS H21A C21 . .
CPS H21 C21 . .
CPS C9 C20 C8 .
CPS H9 C9 . .
CPS C5 C9 C4 .
CPS C10 C5 H10 .
CPS H10B C10 . .
CPS H10A C10 . .
CPS H10 C10 . .
CPS C4 C5 O4 .
CPS H4 C4 . .
CPS O4 C4 HO4 .
CPS HO4 O4 . .
CPS C8 C9 C7 .
CPS H8 C8 . .
CPS H8A C8 . .
CPS C7 C8 C6 .
CPS H7 C7 . .
CPS H7A C7 . .
CPS C6 C7 C18 .
CPS H6 C6 . .
CPS C18 C6 C17 .
CPS H18 C18 . .
CPS C19 C18 C2 .
CPS H19 C19 . .
CPS C3 C19 H3 .
CPS H3A C3 . .
CPS H3 C3 . .
CPS C2 C19 C11 .
CPS C11 C2 H11 .
CPS H11B C11 . .
CPS H11A C11 . .
CPS H11 C11 . .
CPS C17 C18 C16 .
CPS H17 C17 . .
CPS O3 C17 HO3 .
CPS HO3 O3 . .
CPS C16 C17 C15 .
CPS H16 C16 . .
CPS H16A C16 . .
CPS C15 C16 C14 .
CPS H15 C15 . .
CPS C14 C15 C13 .
CPS H14 C14 . .
CPS H14A C14 . .
CPS C13 C14 C12 .
CPS H13 C13 . .
CPS O2 C13 HO2 .
CPS HO2 O2 . .
CPS C12 C13 C1 .
CPS H12 C12 . .
CPS H12A C12 . .
CPS C1 C12 H1 .
CPS H1A C1 . .
CPS H1 C1 . END
CPS C1 C2 . ADD
CPS C2 C15 . ADD
CPS C3 C4 . ADD
CPS C5 C6 . 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
CPS C1 C2 single 1.524 0.020
CPS C1 C12 single 1.524 0.020
CPS C11 C2 single 1.524 0.020
CPS C2 C15 single 1.524 0.020
CPS C2 C19 single 1.524 0.020
CPS C3 C4 single 1.524 0.020
CPS C3 C19 single 1.524 0.020
CPS C4 C5 single 1.524 0.020
CPS O4 C4 single 1.432 0.020
CPS C5 C6 single 1.524 0.020
CPS C5 C9 single 1.524 0.020
CPS C10 C5 single 1.524 0.020
CPS C6 C7 single 1.524 0.020
CPS C18 C6 single 1.524 0.020
CPS C7 C8 single 1.524 0.020
CPS C8 C9 single 1.524 0.020
CPS C9 C20 single 1.524 0.020
CPS C12 C13 single 1.524 0.020
CPS C13 C14 single 1.524 0.020
CPS O2 C13 single 1.432 0.020
CPS C14 C15 single 1.524 0.020
CPS C15 C16 single 1.524 0.020
CPS C16 C17 single 1.524 0.020
CPS C17 C18 single 1.524 0.020
CPS O3 C17 single 1.432 0.020
CPS C19 C18 single 1.524 0.020
CPS C21 C20 single 1.524 0.020
CPS C20 C22 single 1.524 0.020
CPS C22 C23 single 1.524 0.020
CPS C23 C24 single 1.510 0.020
CPS C24 N1 single 1.330 0.020
CPS O1 C24 double 1.220 0.020
CPS C25 C26 single 1.524 0.020
CPS N1 C25 single 1.450 0.020
CPS C26 C27 single 1.524 0.020
CPS C27 N2 single 1.469 0.020
CPS C28 N2 single 1.469 0.020
CPS C29 N2 single 1.469 0.020
CPS C30 C31 single 1.524 0.020
CPS N2 C30 single 1.469 0.020
CPS C31 C32 single 1.524 0.020
CPS C32 S single 1.662 0.020
CPS O2S S deloc 1.480 0.020
CPS O3S S deloc 1.480 0.020
CPS S O1S deloc 1.480 0.020
CPS H1 C1 single 1.092 0.020
CPS H1A C1 single 1.092 0.020
CPS H3 C3 single 1.092 0.020
CPS H3A C3 single 1.092 0.020
CPS H4 C4 single 1.099 0.020
CPS H6 C6 single 1.099 0.020
CPS H7 C7 single 1.092 0.020
CPS H7A C7 single 1.092 0.020
CPS H8 C8 single 1.092 0.020
CPS H8A C8 single 1.092 0.020
CPS H9 C9 single 1.099 0.020
CPS H10 C10 single 1.059 0.020
CPS H10A C10 single 1.059 0.020
CPS H10B C10 single 1.059 0.020
CPS H11 C11 single 1.059 0.020
CPS H11A C11 single 1.059 0.020
CPS H11B C11 single 1.059 0.020
CPS H12 C12 single 1.092 0.020
CPS H12A C12 single 1.092 0.020
CPS H13 C13 single 1.099 0.020
CPS H14 C14 single 1.092 0.020
CPS H14A C14 single 1.092 0.020
CPS H15 C15 single 1.099 0.020
CPS H16 C16 single 1.092 0.020
CPS H16A C16 single 1.092 0.020
CPS H17 C17 single 1.099 0.020
CPS H18 C18 single 1.099 0.020
CPS H19 C19 single 1.099 0.020
CPS H20 C20 single 1.099 0.020
CPS H21 C21 single 1.059 0.020
CPS H21A C21 single 1.059 0.020
CPS H21B C21 single 1.059 0.020
CPS H22 C22 single 1.092 0.020
CPS H22A C22 single 1.092 0.020
CPS H23 C23 single 1.092 0.020
CPS H23A C23 single 1.092 0.020
CPS H25 C25 single 1.092 0.020
CPS H25A C25 single 1.092 0.020
CPS H261 C26 single 1.092 0.020
CPS H271 C27 single 1.092 0.020
CPS H28 C28 single 1.059 0.020
CPS H28A C28 single 1.059 0.020
CPS H28B C28 single 1.059 0.020
CPS H29 C29 single 1.059 0.020
CPS H29A C29 single 1.059 0.020
CPS H29B C29 single 1.059 0.020
CPS H30 C30 single 1.092 0.020
CPS H30A C30 single 1.092 0.020
CPS H31 C31 single 1.092 0.020
CPS H31A C31 single 1.092 0.020
CPS H32 C32 single 1.092 0.020
CPS H32A C32 single 1.092 0.020
CPS HN1 N1 single 1.010 0.020
CPS HO2 O2 single 0.967 0.020
CPS HO3 O3 single 0.967 0.020
CPS HO4 O4 single 0.967 0.020
CPS H262 C26 single 1.092 0.020
CPS H272 C27 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
CPS O1S S O2S 109.500 3.000
CPS O1S S O3S 109.500 3.000
CPS O1S S C32 109.500 3.000
CPS O2S S O3S 109.500 3.000
CPS O2S S C32 109.500 3.000
CPS O3S S C32 109.500 3.000
CPS S C32 H32 109.500 3.000
CPS S C32 H32A 109.500 3.000
CPS S C32 C31 109.500 3.000
CPS H32 C32 H32A 107.900 3.000
CPS H32 C32 C31 109.470 3.000
CPS H32A C32 C31 109.470 3.000
CPS C32 C31 H31 109.470 3.000
CPS C32 C31 H31A 109.470 3.000
CPS C32 C31 C30 111.000 3.000
CPS H31 C31 H31A 107.900 3.000
CPS H31 C31 C30 109.470 3.000
CPS H31A C31 C30 109.470 3.000
CPS C31 C30 H30 109.470 3.000
CPS C31 C30 H30A 109.470 3.000
CPS C31 C30 N2 109.470 3.000
CPS H30 C30 H30A 107.900 3.000
CPS H30 C30 N2 109.470 3.000
CPS H30A C30 N2 109.470 3.000
CPS C30 N2 C28 109.470 3.000
CPS C30 N2 C29 109.470 3.000
CPS C30 N2 C27 109.470 3.000
CPS C28 N2 C29 109.470 3.000
CPS C28 N2 C27 109.470 3.000
CPS C29 N2 C27 109.470 3.000
CPS N2 C28 H28B 109.470 3.000
CPS N2 C28 H28A 109.470 3.000
CPS N2 C28 H28 109.470 3.000
CPS H28B C28 H28A 109.470 3.000
CPS H28B C28 H28 109.470 3.000
CPS H28A C28 H28 109.470 3.000
CPS N2 C29 H29B 109.470 3.000
CPS N2 C29 H29A 109.470 3.000
CPS N2 C29 H29 109.470 3.000
CPS H29B C29 H29A 109.470 3.000
CPS H29B C29 H29 109.470 3.000
CPS H29A C29 H29 109.470 3.000
CPS N2 C27 H271 109.470 3.000
CPS N2 C27 H272 109.470 3.000
CPS N2 C27 C26 109.470 3.000
CPS H271 C27 H272 107.900 3.000
CPS H271 C27 C26 109.470 3.000
CPS H272 C27 C26 109.470 3.000
CPS C27 C26 H261 109.470 3.000
CPS C27 C26 H262 109.470 3.000
CPS C27 C26 C25 111.000 3.000
CPS H261 C26 H262 107.900 3.000
CPS H261 C26 C25 109.470 3.000
CPS H262 C26 C25 109.470 3.000
CPS C26 C25 H25 109.470 3.000
CPS C26 C25 H25A 109.470 3.000
CPS C26 C25 N1 112.000 3.000
CPS H25 C25 H25A 107.900 3.000
CPS H25 C25 N1 109.470 3.000
CPS H25A C25 N1 109.470 3.000
CPS C25 N1 HN1 118.500 3.000
CPS C25 N1 C24 121.500 3.000
CPS HN1 N1 C24 120.000 3.000
CPS N1 C24 O1 123.000 3.000
CPS N1 C24 C23 116.500 3.000
CPS O1 C24 C23 120.500 3.000
CPS C24 C23 H23 109.470 3.000
CPS C24 C23 H23A 109.470 3.000
CPS C24 C23 C22 109.470 3.000
CPS H23 C23 H23A 107.900 3.000
CPS H23 C23 C22 109.470 3.000
CPS H23A C23 C22 109.470 3.000
CPS C23 C22 H22 109.470 3.000
CPS C23 C22 H22A 109.470 3.000
CPS C23 C22 C20 111.000 3.000
CPS H22 C22 H22A 107.900 3.000
CPS H22 C22 C20 109.470 3.000
CPS H22A C22 C20 109.470 3.000
CPS C22 C20 H20 108.340 3.000
CPS C22 C20 C21 111.000 3.000
CPS C22 C20 C9 111.000 3.000
CPS H20 C20 C21 108.340 3.000
CPS H20 C20 C9 108.340 3.000
CPS C21 C20 C9 111.000 3.000
CPS C20 C21 H21B 109.470 3.000
CPS C20 C21 H21A 109.470 3.000
CPS C20 C21 H21 109.470 3.000
CPS H21B C21 H21A 109.470 3.000
CPS H21B C21 H21 109.470 3.000
CPS H21A C21 H21 109.470 3.000
CPS C20 C9 H9 108.340 3.000
CPS C20 C9 C5 111.000 3.000
CPS C20 C9 C8 111.000 3.000
CPS H9 C9 C5 108.340 3.000
CPS H9 C9 C8 108.340 3.000
CPS C5 C9 C8 111.000 3.000
CPS C9 C5 C10 111.000 3.000
CPS C9 C5 C4 111.000 3.000
CPS C9 C5 C6 111.000 3.000
CPS C10 C5 C4 111.000 3.000
CPS C10 C5 C6 111.000 3.000
CPS C4 C5 C6 111.000 3.000
CPS C5 C10 H10B 109.470 3.000
CPS C5 C10 H10A 109.470 3.000
CPS C5 C10 H10 109.470 3.000
CPS H10B C10 H10A 109.470 3.000
CPS H10B C10 H10 109.470 3.000
CPS H10A C10 H10 109.470 3.000
CPS C5 C4 H4 108.340 3.000
CPS C5 C4 O4 109.470 3.000
CPS C5 C4 C3 111.000 3.000
CPS H4 C4 O4 109.470 3.000
CPS H4 C4 C3 108.340 3.000
CPS O4 C4 C3 109.470 3.000
CPS C4 O4 HO4 109.470 3.000
CPS C9 C8 H8 109.470 3.000
CPS C9 C8 H8A 109.470 3.000
CPS C9 C8 C7 111.000 3.000
CPS H8 C8 H8A 107.900 3.000
CPS H8 C8 C7 109.470 3.000
CPS H8A C8 C7 109.470 3.000
CPS C8 C7 H7 109.470 3.000
CPS C8 C7 H7A 109.470 3.000
CPS C8 C7 C6 111.000 3.000
CPS H7 C7 H7A 107.900 3.000
CPS H7 C7 C6 109.470 3.000
CPS H7A C7 C6 109.470 3.000
CPS C7 C6 H6 108.340 3.000
CPS C7 C6 C18 111.000 3.000
CPS C7 C6 C5 111.000 3.000
CPS H6 C6 C18 108.340 3.000
CPS H6 C6 C5 108.340 3.000
CPS C18 C6 C5 111.000 3.000
CPS C6 C18 H18 108.340 3.000
CPS C6 C18 C19 111.000 3.000
CPS C6 C18 C17 111.000 3.000
CPS H18 C18 C19 108.340 3.000
CPS H18 C18 C17 108.340 3.000
CPS C19 C18 C17 111.000 3.000
CPS C18 C19 H19 108.340 3.000
CPS C18 C19 C3 111.000 3.000
CPS C18 C19 C2 111.000 3.000
CPS H19 C19 C3 108.340 3.000
CPS H19 C19 C2 108.340 3.000
CPS C3 C19 C2 111.000 3.000
CPS C19 C3 H3A 109.470 3.000
CPS C19 C3 H3 109.470 3.000
CPS C19 C3 C4 111.000 3.000
CPS H3A C3 H3 107.900 3.000
CPS H3A C3 C4 109.470 3.000
CPS H3 C3 C4 109.470 3.000
CPS C19 C2 C11 111.000 3.000
CPS C19 C2 C1 111.000 3.000
CPS C19 C2 C15 111.000 3.000
CPS C1 C2 C15 111.000 3.000
CPS C11 C2 C1 111.000 3.000
CPS C11 C2 C15 111.000 3.000
CPS C2 C11 H11B 109.470 3.000
CPS C2 C11 H11A 109.470 3.000
CPS C2 C11 H11 109.470 3.000
CPS H11B C11 H11A 109.470 3.000
CPS H11B C11 H11 109.470 3.000
CPS H11A C11 H11 109.470 3.000
CPS C18 C17 H17 108.340 3.000
CPS C18 C17 O3 109.470 3.000
CPS C18 C17 C16 111.000 3.000
CPS H17 C17 O3 109.470 3.000
CPS H17 C17 C16 108.340 3.000
CPS O3 C17 C16 109.470 3.000
CPS C17 O3 HO3 109.470 3.000
CPS C17 C16 H16 109.470 3.000
CPS C17 C16 H16A 109.470 3.000
CPS C17 C16 C15 111.000 3.000
CPS H16 C16 H16A 107.900 3.000
CPS H16 C16 C15 109.470 3.000
CPS H16A C16 C15 109.470 3.000
CPS C16 C15 H15 108.340 3.000
CPS C16 C15 C14 109.470 3.000
CPS C16 C15 C2 111.000 3.000
CPS H15 C15 C14 108.340 3.000
CPS H15 C15 C2 108.340 3.000
CPS C14 C15 C2 111.000 3.000
CPS C15 C14 H14 109.470 3.000
CPS C15 C14 H14A 109.470 3.000
CPS C15 C14 C13 111.000 3.000
CPS H14 C14 H14A 107.900 3.000
CPS H14 C14 C13 109.470 3.000
CPS H14A C14 C13 109.470 3.000
CPS C14 C13 H13 108.340 3.000
CPS C14 C13 O2 109.470 3.000
CPS C14 C13 C12 109.470 3.000
CPS H13 C13 O2 109.470 3.000
CPS H13 C13 C12 108.340 3.000
CPS O2 C13 C12 109.470 3.000
CPS C13 O2 HO2 109.470 3.000
CPS C13 C12 H12 109.470 3.000
CPS C13 C12 H12A 109.470 3.000
CPS C13 C12 C1 111.000 3.000
CPS H12 C12 H12A 107.900 3.000
CPS H12 C12 C1 109.470 3.000
CPS H12A C12 C1 109.470 3.000
CPS C12 C1 H1A 109.470 3.000
CPS C12 C1 H1 109.470 3.000
CPS C12 C1 C2 111.000 3.000
CPS H1A C1 H1 107.900 3.000
CPS H1A C1 C2 109.470 3.000
CPS H1 C1 C2 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
CPS var_1 O1S S C32 C31 -60.010 20.000 1
CPS var_2 S C32 C31 C30 -179.957 20.000 3
CPS var_3 C32 C31 C30 N2 -179.998 20.000 3
CPS var_4 C31 C30 N2 C27 179.960 20.000 1
CPS var_5 C30 N2 C28 H28 -179.998 20.000 1
CPS var_6 C30 N2 C29 H29 -60.064 20.000 1
CPS var_7 C30 N2 C27 C26 179.974 20.000 1
CPS var_8 N2 C27 C26 C25 -179.992 20.000 3
CPS var_9 C27 C26 C25 N1 -179.987 20.000 3
CPS var_10 C26 C25 N1 C24 179.997 20.000 3
CPS CONST_1 C25 N1 C24 C23 180.000 0.000 0
CPS var_11 N1 C24 C23 C22 180.000 20.000 3
CPS var_12 C24 C23 C22 C20 179.974 20.000 3
CPS var_13 C23 C22 C20 C9 -174.991 20.000 3
CPS var_14 C22 C20 C21 H21 -176.121 20.000 3
CPS var_15 C22 C20 C9 C8 58.249 20.000 3
CPS var_16 C20 C9 C5 C4 90.000 20.000 1
CPS var_17 C9 C5 C6 C7 30.000 20.000 1
CPS var_18 C9 C5 C10 H10 -172.861 20.000 1
CPS var_19 C9 C5 C4 O4 60.000 20.000 1
CPS var_20 C5 C4 O4 HO4 177.805 20.000 1
CPS var_21 C20 C9 C8 C7 120.000 20.000 3
CPS var_22 C9 C8 C7 C6 30.000 20.000 3
CPS var_23 C8 C7 C6 C18 -150.000 20.000 3
CPS var_24 C7 C6 C18 C17 -60.000 20.000 3
CPS var_25 C6 C18 C19 C2 180.000 20.000 3
CPS var_26 C18 C19 C3 C4 60.000 20.000 3
CPS var_27 C19 C3 C4 C5 -60.000 20.000 3
CPS var_28 C18 C19 C2 C11 60.000 20.000 1
CPS var_29 C19 C2 C15 C16 60.000 20.000 1
CPS var_30 C19 C2 C11 H11 -179.864 20.000 1
CPS var_31 C6 C18 C17 C16 180.000 20.000 3
CPS var_32 C18 C17 O3 HO3 -179.938 20.000 1
CPS var_33 C18 C17 C16 C15 60.000 20.000 3
CPS var_34 C17 C16 C15 C14 60.000 20.000 3
CPS var_35 C16 C15 C14 C13 180.000 20.000 3
CPS var_36 C15 C14 C13 C12 60.000 20.000 3
CPS var_37 C14 C13 O2 HO2 -179.992 20.000 1
CPS var_38 C14 C13 C12 C1 -60.000 20.000 3
CPS var_39 C13 C12 C1 C2 60.000 20.000 3
CPS var_40 C12 C1 C2 C19 60.000 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
CPS chir_01 C2 C1 C11 C15 negativ
CPS chir_02 C4 C3 C5 O4 negativ
CPS chir_03 C5 C4 C6 C9 negativ
CPS chir_04 C6 C5 C7 C18 negativ
CPS chir_05 C9 C5 C8 C20 positiv
CPS chir_06 C13 C12 C14 O2 positiv
CPS chir_07 C15 C2 C14 C16 negativ
CPS chir_08 C17 C16 C18 O3 positiv
CPS chir_09 C18 C6 C17 C19 positiv
CPS chir_10 C19 C2 C3 C18 negativ
CPS chir_11 C20 C9 C21 C22 positiv
CPS chir_12 N2 C27 C28 C29 negativ
CPS chir_13 S C32 O2S O3S 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
CPS plan-1 C24 0.020
CPS plan-1 C23 0.020
CPS plan-1 N1 0.020
CPS plan-1 O1 0.020
CPS plan-1 HN1 0.020
CPS plan-2 N1 0.020
CPS plan-2 C24 0.020
CPS plan-2 C25 0.020
CPS plan-2 HN1 0.020
# ------------------------------------------------------
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