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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
DSO DSO '"ADAMANTANE-1-CARBOXYLIC ACID-5-DIME' non-polymer 83 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSO
#
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
DSO O38 O O 0.000 0.000 0.000 0.000
DSO C24 C C 0.000 -0.399 1.143 -0.078
DSO C9 C CT 0.000 0.585 2.275 -0.228
DSO C4 C CH2 0.000 2.008 1.713 -0.255
DSO H4C1 H H 0.000 2.111 1.025 -1.097
DSO H4C2 H H 0.000 2.206 1.179 0.677
DSO C2 C CH1 0.000 3.007 2.862 -0.409
DSO H2C H H 0.000 4.029 2.459 -0.428
DSO C10 C CH2 0.000 0.439 3.237 0.951
DSO H101 H H 0.000 0.637 2.703 1.882
DSO H102 H H 0.000 -0.577 3.636 0.970
DSO C8 C CH1 0.000 1.438 4.386 0.797
DSO H8C H H 0.000 1.333 5.078 1.645
DSO C6 C CH2 0.000 1.160 5.133 -0.508
DSO H6C2 H H 0.000 1.873 5.953 -0.616
DSO H6C1 H H 0.000 0.145 5.535 -0.487
DSO C3 C CH2 0.000 2.862 3.825 0.770
DSO H3C2 H H 0.000 3.061 3.293 1.703
DSO H3C1 H H 0.000 3.574 4.645 0.662
DSO C7 C CH2 0.000 0.307 3.021 -1.534
DSO H7C1 H H 0.000 -0.710 3.420 -1.515
DSO H7C2 H H 0.000 0.410 2.333 -2.376
DSO C5 C CH1 0.000 1.305 4.170 -1.687
DSO H5C H H 0.000 1.105 4.707 -2.625
DSO C1 C CH2 0.000 2.729 3.609 -1.715
DSO H1C2 H H 0.000 3.441 4.429 -1.825
DSO H1C1 H H 0.000 2.833 2.922 -2.557
DSO N25 N NH1 0.000 -1.720 1.401 -0.030
DSO H25 H H 0.000 -2.051 2.353 -0.095
DSO C26 C CH2 0.000 -2.677 0.301 0.116
DSO H261 H H 0.000 -2.477 -0.233 1.047
DSO H262 H H 0.000 -2.571 -0.387 -0.726
DSO C27 C CH2 0.000 -4.099 0.862 0.143
DSO H271 H H 0.000 -4.297 1.396 -0.789
DSO H272 H H 0.000 -4.203 1.550 0.984
DSO C28 C CH2 0.000 -5.098 -0.287 0.297
DSO H281 H H 0.000 -4.898 -0.820 1.228
DSO H282 H H 0.000 -4.993 -0.975 -0.545
DSO C29 C CH2 0.000 -6.521 0.274 0.324
DSO H291 H H 0.000 -6.719 0.808 -0.608
DSO H292 H H 0.000 -6.624 0.963 1.165
DSO C30 C CH2 0.000 -7.520 -0.875 0.477
DSO H301 H H 0.000 -7.320 -1.408 1.409
DSO H302 H H 0.000 -7.414 -1.563 -0.364
DSO C31 C CH2 0.000 -8.941 -0.314 0.504
DSO H311 H H 0.000 -9.138 0.220 -0.427
DSO H312 H H 0.000 -9.044 0.374 1.346
DSO C32 C CH2 0.000 -9.940 -1.461 0.657
DSO H321 H H 0.000 -9.740 -1.995 1.588
DSO H322 H H 0.000 -9.835 -2.148 -0.185
DSO C33 C CH2 0.000 -11.364 -0.901 0.685
DSO H331 H H 0.000 -11.562 -0.367 -0.247
DSO H332 H H 0.000 -11.467 -0.213 1.527
DSO N34 N NH1 0.000 -12.320 -2.001 0.831
DSO H34 H H 0.000 -11.987 -2.943 0.979
DSO S36 S ST 0.000 -13.946 -1.701 0.754
DSO O35 O OS 0.000 -14.179 -0.609 1.634
DSO O37 O OS 0.000 -14.578 -2.970 0.836
DSO C17 C CR6 0.000 -14.295 -1.094 -0.863
DSO C16 C CR66 0.000 -14.097 -1.919 -1.983
DSO C13 C CR16 0.000 -13.617 -3.231 -1.845
DSO H13 H H 0.000 -13.392 -3.626 -0.862
DSO C12 C CR16 0.000 -13.434 -4.008 -2.949
DSO H12 H H 0.000 -13.062 -5.018 -2.833
DSO C18 C CR16 0.000 -14.765 0.172 -1.032
DSO H18 H H 0.000 -14.923 0.803 -0.166
DSO C19 C CR16 0.000 -15.047 0.667 -2.303
DSO H19 H H 0.000 -15.417 1.679 -2.411
DSO C20 C CR16 0.000 -14.862 -0.102 -3.411
DSO H20 H H 0.000 -15.085 0.297 -4.393
DSO C15 C CR66 0.000 -14.383 -1.414 -3.275
DSO C14 C CR6 0.000 -14.191 -2.243 -4.400
DSO C11 C CR16 0.000 -13.717 -3.526 -4.222
DSO H11 H H 0.000 -13.565 -4.164 -5.083
DSO N21 N NT 0.000 -14.471 -1.769 -5.680
DSO C23 C CH3 0.000 -15.389 -2.736 -6.297
DSO H233 H H 0.000 -15.548 -2.474 -7.311
DSO H232 H H 0.000 -14.968 -3.706 -6.244
DSO H231 H H 0.000 -16.314 -2.724 -5.781
DSO C22 C CH3 0.000 -13.216 -1.834 -6.439
DSO H223 H H 0.000 -12.486 -1.230 -5.966
DSO H222 H H 0.000 -12.876 -2.836 -6.474
DSO H221 H H 0.000 -13.381 -1.482 -7.424
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
DSO O38 n/a C24 START
DSO C24 O38 N25 .
DSO C9 C24 C7 .
DSO C4 C9 C2 .
DSO H4C1 C4 . .
DSO H4C2 C4 . .
DSO C2 C4 H2C .
DSO H2C C2 . .
DSO C10 C9 C8 .
DSO H101 C10 . .
DSO H102 C10 . .
DSO C8 C10 C3 .
DSO H8C C8 . .
DSO C6 C8 H6C1 .
DSO H6C2 C6 . .
DSO H6C1 C6 . .
DSO C3 C8 H3C1 .
DSO H3C2 C3 . .
DSO H3C1 C3 . .
DSO C7 C9 C5 .
DSO H7C1 C7 . .
DSO H7C2 C7 . .
DSO C5 C7 C1 .
DSO H5C C5 . .
DSO C1 C5 H1C1 .
DSO H1C2 C1 . .
DSO H1C1 C1 . .
DSO N25 C24 C26 .
DSO H25 N25 . .
DSO C26 N25 C27 .
DSO H261 C26 . .
DSO H262 C26 . .
DSO C27 C26 C28 .
DSO H271 C27 . .
DSO H272 C27 . .
DSO C28 C27 C29 .
DSO H281 C28 . .
DSO H282 C28 . .
DSO C29 C28 C30 .
DSO H291 C29 . .
DSO H292 C29 . .
DSO C30 C29 C31 .
DSO H301 C30 . .
DSO H302 C30 . .
DSO C31 C30 C32 .
DSO H311 C31 . .
DSO H312 C31 . .
DSO C32 C31 C33 .
DSO H321 C32 . .
DSO H322 C32 . .
DSO C33 C32 N34 .
DSO H331 C33 . .
DSO H332 C33 . .
DSO N34 C33 S36 .
DSO H34 N34 . .
DSO S36 N34 C17 .
DSO O35 S36 . .
DSO O37 S36 . .
DSO C17 S36 C18 .
DSO C16 C17 C13 .
DSO C13 C16 C12 .
DSO H13 C13 . .
DSO C12 C13 H12 .
DSO H12 C12 . .
DSO C18 C17 C19 .
DSO H18 C18 . .
DSO C19 C18 C20 .
DSO H19 C19 . .
DSO C20 C19 C15 .
DSO H20 C20 . .
DSO C15 C20 C14 .
DSO C14 C15 N21 .
DSO C11 C14 H11 .
DSO H11 C11 . .
DSO N21 C14 C22 .
DSO C23 N21 H231 .
DSO H233 C23 . .
DSO H232 C23 . .
DSO H231 C23 . .
DSO C22 N21 H221 .
DSO H223 C22 . .
DSO H222 C22 . .
DSO H221 C22 . END
DSO C1 C2 . ADD
DSO C2 C3 . ADD
DSO C5 C6 . ADD
DSO C11 C12 . ADD
DSO C15 C16 . 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
DSO C1 C2 single 1.524 0.020
DSO C1 C5 single 1.524 0.020
DSO H1C1 C1 single 1.092 0.020
DSO H1C2 C1 single 1.092 0.020
DSO C2 C3 single 1.524 0.020
DSO C2 C4 single 1.524 0.020
DSO H2C C2 single 1.099 0.020
DSO C3 C8 single 1.524 0.020
DSO H3C1 C3 single 1.092 0.020
DSO H3C2 C3 single 1.092 0.020
DSO C4 C9 single 1.524 0.020
DSO H4C1 C4 single 1.092 0.020
DSO H4C2 C4 single 1.092 0.020
DSO C5 C6 single 1.524 0.020
DSO C5 C7 single 1.524 0.020
DSO H5C C5 single 1.099 0.020
DSO C6 C8 single 1.524 0.020
DSO H6C1 C6 single 1.092 0.020
DSO H6C2 C6 single 1.092 0.020
DSO C7 C9 single 1.524 0.020
DSO H7C1 C7 single 1.092 0.020
DSO H7C2 C7 single 1.092 0.020
DSO C8 C10 single 1.524 0.020
DSO H8C C8 single 1.099 0.020
DSO C10 C9 single 1.524 0.020
DSO C9 C24 single 1.507 0.020
DSO H101 C10 single 1.092 0.020
DSO H102 C10 single 1.092 0.020
DSO C11 C12 double 1.390 0.020
DSO C11 C14 single 1.390 0.020
DSO H11 C11 single 1.083 0.020
DSO C12 C13 single 1.390 0.020
DSO H12 C12 single 1.083 0.020
DSO C13 C16 double 1.390 0.020
DSO H13 C13 single 1.083 0.020
DSO C14 C15 double 1.490 0.020
DSO N21 C14 single 1.405 0.020
DSO C15 C16 single 1.490 0.020
DSO C15 C20 single 1.390 0.020
DSO C16 C17 single 1.490 0.020
DSO C18 C17 double 1.390 0.020
DSO C17 S36 single 1.595 0.020
DSO C19 C18 single 1.390 0.020
DSO H18 C18 single 1.083 0.020
DSO C20 C19 double 1.390 0.020
DSO H19 C19 single 1.083 0.020
DSO H20 C20 single 1.083 0.020
DSO C22 N21 single 1.469 0.020
DSO C23 N21 single 1.469 0.020
DSO H221 C22 single 1.059 0.020
DSO H222 C22 single 1.059 0.020
DSO H223 C22 single 1.059 0.020
DSO H231 C23 single 1.059 0.020
DSO H232 C23 single 1.059 0.020
DSO H233 C23 single 1.059 0.020
DSO N25 C24 single 1.330 0.020
DSO C24 O38 double 1.220 0.020
DSO C26 N25 single 1.450 0.020
DSO H25 N25 single 1.010 0.020
DSO C27 C26 single 1.524 0.020
DSO H261 C26 single 1.092 0.020
DSO H262 C26 single 1.092 0.020
DSO C28 C27 single 1.524 0.020
DSO H271 C27 single 1.092 0.020
DSO H272 C27 single 1.092 0.020
DSO C29 C28 single 1.524 0.020
DSO H281 C28 single 1.092 0.020
DSO H282 C28 single 1.092 0.020
DSO C30 C29 single 1.524 0.020
DSO H291 C29 single 1.092 0.020
DSO H292 C29 single 1.092 0.020
DSO C31 C30 single 1.524 0.020
DSO H301 C30 single 1.092 0.020
DSO H302 C30 single 1.092 0.020
DSO C32 C31 single 1.524 0.020
DSO H311 C31 single 1.092 0.020
DSO H312 C31 single 1.092 0.020
DSO C33 C32 single 1.524 0.020
DSO H321 C32 single 1.092 0.020
DSO H322 C32 single 1.092 0.020
DSO N34 C33 single 1.450 0.020
DSO H331 C33 single 1.092 0.020
DSO H332 C33 single 1.092 0.020
DSO S36 N34 single 1.600 0.020
DSO H34 N34 single 1.010 0.020
DSO O35 S36 double 1.436 0.020
DSO O37 S36 double 1.436 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
DSO O38 C24 C9 120.500 3.000
DSO O38 C24 N25 123.000 3.000
DSO C9 C24 N25 116.500 3.000
DSO C24 C9 C4 109.470 3.000
DSO C24 C9 C10 109.470 3.000
DSO C24 C9 C7 109.470 3.000
DSO C4 C9 C10 111.000 3.000
DSO C4 C9 C7 111.000 3.000
DSO C10 C9 C7 111.000 3.000
DSO C9 C4 H4C1 109.470 3.000
DSO C9 C4 H4C2 109.470 3.000
DSO C9 C4 C2 111.000 3.000
DSO H4C1 C4 H4C2 107.900 3.000
DSO H4C1 C4 C2 109.470 3.000
DSO H4C2 C4 C2 109.470 3.000
DSO C4 C2 H2C 108.340 3.000
DSO C4 C2 C1 109.470 3.000
DSO C4 C2 C3 109.470 3.000
DSO C1 C2 C3 109.470 3.000
DSO H2C C2 C1 108.340 3.000
DSO H2C C2 C3 108.340 3.000
DSO C9 C10 H101 109.470 3.000
DSO C9 C10 H102 109.470 3.000
DSO C9 C10 C8 111.000 3.000
DSO H101 C10 H102 107.900 3.000
DSO H101 C10 C8 109.470 3.000
DSO H102 C10 C8 109.470 3.000
DSO C10 C8 H8C 108.340 3.000
DSO C10 C8 C6 109.470 3.000
DSO C10 C8 C3 109.470 3.000
DSO H8C C8 C6 108.340 3.000
DSO H8C C8 C3 108.340 3.000
DSO C6 C8 C3 109.470 3.000
DSO C8 C6 H6C2 109.470 3.000
DSO C8 C6 H6C1 109.470 3.000
DSO C8 C6 C5 111.000 3.000
DSO H6C2 C6 H6C1 107.900 3.000
DSO H6C2 C6 C5 109.470 3.000
DSO H6C1 C6 C5 109.470 3.000
DSO C8 C3 H3C2 109.470 3.000
DSO C8 C3 H3C1 109.470 3.000
DSO C8 C3 C2 111.000 3.000
DSO H3C2 C3 H3C1 107.900 3.000
DSO H3C2 C3 C2 109.470 3.000
DSO H3C1 C3 C2 109.470 3.000
DSO C9 C7 H7C1 109.470 3.000
DSO C9 C7 H7C2 109.470 3.000
DSO C9 C7 C5 111.000 3.000
DSO H7C1 C7 H7C2 107.900 3.000
DSO H7C1 C7 C5 109.470 3.000
DSO H7C2 C7 C5 109.470 3.000
DSO C7 C5 H5C 108.340 3.000
DSO C7 C5 C1 109.470 3.000
DSO C7 C5 C6 109.470 3.000
DSO H5C C5 C1 108.340 3.000
DSO H5C C5 C6 108.340 3.000
DSO C1 C5 C6 109.470 3.000
DSO C5 C1 H1C2 109.470 3.000
DSO C5 C1 H1C1 109.470 3.000
DSO C5 C1 C2 111.000 3.000
DSO H1C2 C1 H1C1 107.900 3.000
DSO H1C2 C1 C2 109.470 3.000
DSO H1C1 C1 C2 109.470 3.000
DSO C24 N25 H25 120.000 3.000
DSO C24 N25 C26 121.500 3.000
DSO H25 N25 C26 118.500 3.000
DSO N25 C26 H261 109.470 3.000
DSO N25 C26 H262 109.470 3.000
DSO N25 C26 C27 112.000 3.000
DSO H261 C26 H262 107.900 3.000
DSO H261 C26 C27 109.470 3.000
DSO H262 C26 C27 109.470 3.000
DSO C26 C27 H271 109.470 3.000
DSO C26 C27 H272 109.470 3.000
DSO C26 C27 C28 111.000 3.000
DSO H271 C27 H272 107.900 3.000
DSO H271 C27 C28 109.470 3.000
DSO H272 C27 C28 109.470 3.000
DSO C27 C28 H281 109.470 3.000
DSO C27 C28 H282 109.470 3.000
DSO C27 C28 C29 111.000 3.000
DSO H281 C28 H282 107.900 3.000
DSO H281 C28 C29 109.470 3.000
DSO H282 C28 C29 109.470 3.000
DSO C28 C29 H291 109.470 3.000
DSO C28 C29 H292 109.470 3.000
DSO C28 C29 C30 111.000 3.000
DSO H291 C29 H292 107.900 3.000
DSO H291 C29 C30 109.470 3.000
DSO H292 C29 C30 109.470 3.000
DSO C29 C30 H301 109.470 3.000
DSO C29 C30 H302 109.470 3.000
DSO C29 C30 C31 111.000 3.000
DSO H301 C30 H302 107.900 3.000
DSO H301 C30 C31 109.470 3.000
DSO H302 C30 C31 109.470 3.000
DSO C30 C31 H311 109.470 3.000
DSO C30 C31 H312 109.470 3.000
DSO C30 C31 C32 111.000 3.000
DSO H311 C31 H312 107.900 3.000
DSO H311 C31 C32 109.470 3.000
DSO H312 C31 C32 109.470 3.000
DSO C31 C32 H321 109.470 3.000
DSO C31 C32 H322 109.470 3.000
DSO C31 C32 C33 111.000 3.000
DSO H321 C32 H322 107.900 3.000
DSO H321 C32 C33 109.470 3.000
DSO H322 C32 C33 109.470 3.000
DSO C32 C33 H331 109.470 3.000
DSO C32 C33 H332 109.470 3.000
DSO C32 C33 N34 112.000 3.000
DSO H331 C33 H332 107.900 3.000
DSO H331 C33 N34 109.470 3.000
DSO H332 C33 N34 109.470 3.000
DSO C33 N34 H34 118.500 3.000
DSO C33 N34 S36 120.000 3.000
DSO H34 N34 S36 120.000 3.000
DSO N34 S36 O35 109.500 3.000
DSO N34 S36 O37 109.500 3.000
DSO N34 S36 C17 109.500 3.000
DSO O35 S36 O37 109.500 3.000
DSO O35 S36 C17 109.500 3.000
DSO O37 S36 C17 109.500 3.000
DSO S36 C17 C16 120.000 3.000
DSO S36 C17 C18 120.000 3.000
DSO C16 C17 C18 120.000 3.000
DSO C17 C16 C13 120.000 3.000
DSO C17 C16 C15 120.000 3.000
DSO C13 C16 C15 120.000 3.000
DSO C16 C13 H13 120.000 3.000
DSO C16 C13 C12 120.000 3.000
DSO H13 C13 C12 120.000 3.000
DSO C13 C12 H12 120.000 3.000
DSO C13 C12 C11 120.000 3.000
DSO H12 C12 C11 120.000 3.000
DSO C17 C18 H18 120.000 3.000
DSO C17 C18 C19 120.000 3.000
DSO H18 C18 C19 120.000 3.000
DSO C18 C19 H19 120.000 3.000
DSO C18 C19 C20 120.000 3.000
DSO H19 C19 C20 120.000 3.000
DSO C19 C20 H20 120.000 3.000
DSO C19 C20 C15 120.000 3.000
DSO H20 C20 C15 120.000 3.000
DSO C20 C15 C14 120.000 3.000
DSO C20 C15 C16 120.000 3.000
DSO C14 C15 C16 120.000 3.000
DSO C15 C14 C11 120.000 3.000
DSO C15 C14 N21 120.000 3.000
DSO C11 C14 N21 120.000 3.000
DSO C14 C11 H11 120.000 3.000
DSO C14 C11 C12 120.000 3.000
DSO H11 C11 C12 120.000 3.000
DSO C14 N21 C23 109.500 3.000
DSO C14 N21 C22 109.500 3.000
DSO C23 N21 C22 109.470 3.000
DSO N21 C23 H233 109.470 3.000
DSO N21 C23 H232 109.470 3.000
DSO N21 C23 H231 109.470 3.000
DSO H233 C23 H232 109.470 3.000
DSO H233 C23 H231 109.470 3.000
DSO H232 C23 H231 109.470 3.000
DSO N21 C22 H223 109.470 3.000
DSO N21 C22 H222 109.470 3.000
DSO N21 C22 H221 109.470 3.000
DSO H223 C22 H222 109.470 3.000
DSO H223 C22 H221 109.470 3.000
DSO H222 C22 H221 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
DSO var_1 O38 C24 C9 C7 120.016 20.000 1
DSO var_2 C24 C9 C4 C2 179.950 20.000 1
DSO var_3 C9 C4 C2 C1 -60.022 20.000 3
DSO var_4 C4 C2 C3 C8 -60.000 20.000 3
DSO var_5 C24 C9 C10 C8 -179.952 20.000 1
DSO var_6 C9 C10 C8 C3 -60.025 20.000 3
DSO var_7 C10 C8 C6 C5 -60.000 20.000 3
DSO var_8 C10 C8 C3 C2 60.000 20.000 3
DSO var_9 C24 C9 C7 C5 179.982 20.000 1
DSO var_10 C9 C7 C5 C1 60.059 20.000 3
DSO var_11 C7 C5 C6 C8 60.000 20.000 3
DSO var_12 C7 C5 C1 C2 -60.000 20.000 3
DSO var_13 C5 C1 C2 C4 60.000 20.000 3
DSO CONST_1 O38 C24 N25 C26 0.000 0.000 0
DSO var_14 C24 N25 C26 C27 -179.986 20.000 3
DSO var_15 N25 C26 C27 C28 -179.960 20.000 3
DSO var_16 C26 C27 C28 C29 180.000 20.000 3
DSO var_17 C27 C28 C29 C30 180.000 20.000 3
DSO var_18 C28 C29 C30 C31 179.995 20.000 3
DSO var_19 C29 C30 C31 C32 179.966 20.000 3
DSO var_20 C30 C31 C32 C33 179.977 20.000 3
DSO var_21 C31 C32 C33 N34 -179.995 20.000 3
DSO var_22 C32 C33 N34 S36 -174.501 20.000 3
DSO var_23 C33 N34 S36 C17 63.321 20.000 1
DSO var_24 N34 S36 C17 C18 -116.145 20.000 1
DSO CONST_2 S36 C17 C16 C13 0.000 0.000 0
DSO CONST_3 C17 C16 C13 C12 180.000 0.000 0
DSO CONST_4 C16 C13 C12 C11 0.000 0.000 0
DSO CONST_5 S36 C17 C18 C19 180.000 0.000 0
DSO CONST_6 C17 C18 C19 C20 0.000 0.000 0
DSO CONST_7 C18 C19 C20 C15 0.000 0.000 0
DSO CONST_8 C19 C20 C15 C14 180.000 0.000 0
DSO CONST_9 C20 C15 C16 C17 0.000 0.000 0
DSO CONST_10 C20 C15 C14 N21 0.000 0.000 0
DSO CONST_11 C15 C14 C11 C12 0.000 0.000 0
DSO CONST_12 C14 C11 C12 C13 0.000 0.000 0
DSO var_25 C15 C14 N21 C22 119.686 20.000 1
DSO var_26 C14 N21 C23 H231 66.196 20.000 1
DSO var_27 C14 N21 C22 H221 179.948 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
DSO chir_01 C2 C1 C3 C4 negativ
DSO chir_02 C5 C1 C6 C7 positiv
DSO chir_03 C8 C3 C6 C10 negativ
DSO chir_04 C9 C4 C7 C10 positiv
DSO chir_05 N21 C14 C22 C23 negativ
DSO chir_06 S36 C17 N34 O35 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
DSO plan-1 C11 0.020
DSO plan-1 C12 0.020
DSO plan-1 C14 0.020
DSO plan-1 H11 0.020
DSO plan-1 C13 0.020
DSO plan-1 H12 0.020
DSO plan-1 C16 0.020
DSO plan-1 H13 0.020
DSO plan-1 C15 0.020
DSO plan-1 N21 0.020
DSO plan-1 C20 0.020
DSO plan-1 C17 0.020
DSO plan-1 C18 0.020
DSO plan-1 C19 0.020
DSO plan-1 S36 0.020
DSO plan-1 H18 0.020
DSO plan-1 H19 0.020
DSO plan-1 H20 0.020
DSO plan-2 C24 0.020
DSO plan-2 C9 0.020
DSO plan-2 N25 0.020
DSO plan-2 O38 0.020
DSO plan-2 H25 0.020
DSO plan-3 N25 0.020
DSO plan-3 C24 0.020
DSO plan-3 C26 0.020
DSO plan-3 H25 0.020
DSO plan-4 N34 0.020
DSO plan-4 C33 0.020
DSO plan-4 S36 0.020
DSO plan-4 H34 0.020
# ------------------------------------------------------
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