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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
PSC PSC '"(7R,17E,20E)-4-HYDROXY-N,N,N-TRIMET' non-polymer 132 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSC
#
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
PSC O14 O OP -0.500 0.000 0.000 0.000
PSC P P P 0.000 -1.233 0.473 0.673
PSC O13 O OP -0.500 -0.948 1.735 1.399
PSC O12 O O2 0.000 -1.737 -0.644 1.717
PSC C04 C CH2 0.000 -0.640 -0.917 2.592
PSC H041 H H 0.000 -0.353 0.000 3.112
PSC H042 H H 0.000 0.207 -1.283 2.009
PSC C05 C CH2 0.000 -1.054 -1.977 3.615
PSC H051 H H 0.000 -1.983 -1.670 4.100
PSC H052 H H 0.000 -0.270 -2.082 4.367
PSC N N NT 1.000 -1.257 -3.262 2.933
PSC C08 C CH3 0.000 -2.293 -3.112 1.902
PSC H083 H H 0.000 -2.563 -4.066 1.531
PSC H082 H H 0.000 -3.144 -2.643 2.323
PSC H081 H H 0.000 -1.918 -2.518 1.109
PSC C07 C CH3 0.000 -1.682 -4.273 3.910
PSC H073 H H 0.000 -1.828 -5.199 3.418
PSC H072 H H 0.000 -0.936 -4.381 4.653
PSC H071 H H 0.000 -2.590 -3.966 4.362
PSC C06 C CH3 0.000 0.002 -3.687 2.305
PSC H063 H H 0.000 -0.144 -4.613 1.813
PSC H062 H H 0.000 0.309 -2.958 1.601
PSC H061 H H 0.000 0.748 -3.796 3.048
PSC O11 O O2 0.000 -2.379 0.734 -0.427
PSC C03 C CH2 0.000 -1.831 1.641 -1.387
PSC H031 H H 0.000 -0.946 1.194 -1.845
PSC H032 H H 0.000 -1.552 2.571 -0.889
PSC C02 C CH1 0.000 -2.875 1.932 -2.467
PSC H02 H H 0.000 -2.403 2.533 -3.257
PSC C01 C CH2 0.000 -3.358 0.616 -3.078
PSC H011 H H 0.000 -2.516 0.162 -3.606
PSC H012 H H 0.000 -4.151 0.848 -3.791
PSC O03 O O2 -0.500 -3.876 -0.341 -2.045
PSC C19 C C 0.000 -4.320 -1.476 -2.328
PSC C20 C CH2 0.000 -4.823 -2.383 -1.235
PSC H201 H H 0.000 -5.650 -1.898 -0.713
PSC H202 H H 0.000 -4.015 -2.583 -0.529
PSC C21 C CH2 0.000 -5.306 -3.699 -1.847
PSC H211 H H 0.000 -4.478 -4.183 -2.370
PSC H212 H H 0.000 -6.113 -3.497 -2.555
PSC C22 C CH2 0.000 -5.817 -4.619 -0.737
PSC H221 H H 0.000 -6.645 -4.134 -0.215
PSC H222 H H 0.000 -5.010 -4.819 -0.030
PSC C23 C CH2 0.000 -6.300 -5.936 -1.349
PSC H231 H H 0.000 -5.472 -6.420 -1.871
PSC H232 H H 0.000 -7.107 -5.734 -2.057
PSC C24 C CH2 0.000 -6.813 -6.856 -0.238
PSC H241 H H 0.000 -7.641 -6.371 0.283
PSC H242 H H 0.000 -6.006 -7.056 0.470
PSC C25 C CH2 0.000 -7.295 -8.174 -0.850
PSC H251 H H 0.000 -6.466 -8.657 -1.372
PSC H252 H H 0.000 -8.101 -7.972 -1.559
PSC C26 C CH2 0.000 -7.807 -9.094 0.260
PSC H261 H H 0.000 -8.635 -8.608 0.782
PSC H262 H H 0.000 -7.000 -9.294 0.968
PSC C27 C CH2 0.000 -8.290 -10.411 -0.352
PSC H271 H H 0.000 -7.462 -10.894 -0.874
PSC H272 H H 0.000 -9.097 -10.209 -1.059
PSC C28 C CH2 0.000 -8.801 -11.331 0.759
PSC H281 H H 0.000 -9.629 -10.846 1.281
PSC H282 H H 0.000 -7.994 -11.531 1.466
PSC C29 C CH2 0.000 -9.284 -12.648 0.147
PSC H291 H H 0.000 -8.456 -13.132 -0.375
PSC H292 H H 0.000 -10.091 -12.446 -0.561
PSC C30 C CH2 0.000 -9.796 -13.568 1.257
PSC H301 H H 0.000 -10.623 -13.083 1.779
PSC H302 H H 0.000 -8.988 -13.768 1.965
PSC C31 C CH2 0.000 -10.279 -14.885 0.645
PSC H311 H H 0.000 -9.450 -15.369 0.123
PSC H312 H H 0.000 -11.085 -14.684 -0.062
PSC C32 C CH2 0.000 -10.790 -15.805 1.756
PSC H321 H H 0.000 -11.618 -15.320 2.278
PSC H322 H H 0.000 -9.983 -16.005 2.463
PSC C33 C CH2 0.000 -11.273 -17.123 1.144
PSC H331 H H 0.000 -10.445 -17.606 0.622
PSC H332 H H 0.000 -12.080 -16.921 0.436
PSC C34 C CH3 0.000 -11.784 -18.042 2.254
PSC H343 H H 0.000 -12.120 -18.956 1.834
PSC H342 H H 0.000 -11.003 -18.240 2.943
PSC H341 H H 0.000 -12.589 -17.575 2.763
PSC O04 O O -0.500 -4.345 -1.858 -3.519
PSC O01 O O2 -0.500 -4.001 2.724 -1.872
PSC C1 C C 0.000 -4.006 3.975 -1.826
PSC O02 O O -0.500 -3.040 4.621 -2.288
PSC C2 C CH2 0.000 -5.174 4.702 -1.211
PSC H21 H H 0.000 -5.284 4.397 -0.168
PSC H22 H H 0.000 -6.086 4.453 -1.759
PSC C3 C CH2 0.000 -4.930 6.210 -1.281
PSC H31 H H 0.000 -4.819 6.512 -2.324
PSC H32 H H 0.000 -4.018 6.456 -0.733
PSC C4 C CH2 0.000 -6.116 6.948 -0.658
PSC H41 H H 0.000 -6.226 6.644 0.385
PSC H42 H H 0.000 -7.027 6.700 -1.206
PSC C5 C CH2 0.000 -5.872 8.457 -0.727
PSC H51 H H 0.000 -5.761 8.759 -1.771
PSC H52 H H 0.000 -4.960 8.703 -0.179
PSC C6 C CH2 0.000 -7.058 9.195 -0.104
PSC H61 H H 0.000 -7.168 8.891 0.939
PSC H62 H H 0.000 -7.969 8.947 -0.653
PSC C7 C CH2 0.000 -6.814 10.704 -0.174
PSC H71 H H 0.000 -6.703 11.006 -1.217
PSC H72 H H 0.000 -5.902 10.950 0.374
PSC C8 C CH2 0.000 -8.000 11.442 0.449
PSC H81 H H 0.000 -8.110 11.138 1.492
PSC H82 H H 0.000 -8.911 11.194 -0.099
PSC C9 C C1 0.000 -7.759 12.928 0.381
PSC H9 H H 0.000 -6.841 13.343 0.762
PSC C10 C C1 0.000 -8.666 13.715 -0.143
PSC H10 H H 0.000 -8.441 14.754 -0.319
PSC C11 C CH2 0.000 -10.024 13.168 -0.500
PSC H111 H H 0.000 -10.106 12.138 -0.147
PSC H112 H H 0.000 -10.152 13.190 -1.584
PSC C12 C C1 0.000 -11.091 14.009 0.150
PSC H12 H H 0.000 -11.075 14.171 1.215
PSC C13 C C1 0.000 -12.039 14.544 -0.579
PSC H1 H H 0.000 -12.056 14.382 -1.644
PSC C14 C CH2 0.000 -13.106 15.385 0.072
PSC H141 H H 0.000 -12.876 15.507 1.132
PSC H142 H H 0.000 -14.074 14.891 -0.034
PSC C15 C CH2 0.000 -13.156 16.758 -0.603
PSC H151 H H 0.000 -13.384 16.634 -1.663
PSC H152 H H 0.000 -12.187 17.251 -0.496
PSC C16 C CH2 0.000 -14.239 17.612 0.058
PSC H161 H H 0.000 -14.010 17.735 1.118
PSC H162 H H 0.000 -15.207 17.118 -0.049
PSC C17 C CH2 0.000 -14.288 18.984 -0.617
PSC H171 H H 0.000 -14.517 18.860 -1.678
PSC H172 H H 0.000 -13.320 19.477 -0.510
PSC C18 C CH3 0.000 -15.372 19.839 0.043
PSC H183 H H 0.000 -15.152 19.961 1.073
PSC H182 H H 0.000 -15.409 20.791 -0.422
PSC H181 H H 0.000 -16.314 19.363 -0.059
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
PSC O14 n/a P START
PSC P O14 O11 .
PSC O13 P . .
PSC O12 P C04 .
PSC C04 O12 C05 .
PSC H041 C04 . .
PSC H042 C04 . .
PSC C05 C04 N .
PSC H051 C05 . .
PSC H052 C05 . .
PSC N C05 C06 .
PSC C08 N H081 .
PSC H083 C08 . .
PSC H082 C08 . .
PSC H081 C08 . .
PSC C07 N H071 .
PSC H073 C07 . .
PSC H072 C07 . .
PSC H071 C07 . .
PSC C06 N H061 .
PSC H063 C06 . .
PSC H062 C06 . .
PSC H061 C06 . .
PSC O11 P C03 .
PSC C03 O11 C02 .
PSC H031 C03 . .
PSC H032 C03 . .
PSC C02 C03 O01 .
PSC H02 C02 . .
PSC C01 C02 O03 .
PSC H011 C01 . .
PSC H012 C01 . .
PSC O03 C01 C19 .
PSC C19 O03 O04 .
PSC C20 C19 C21 .
PSC H201 C20 . .
PSC H202 C20 . .
PSC C21 C20 C22 .
PSC H211 C21 . .
PSC H212 C21 . .
PSC C22 C21 C23 .
PSC H221 C22 . .
PSC H222 C22 . .
PSC C23 C22 C24 .
PSC H231 C23 . .
PSC H232 C23 . .
PSC C24 C23 C25 .
PSC H241 C24 . .
PSC H242 C24 . .
PSC C25 C24 C26 .
PSC H251 C25 . .
PSC H252 C25 . .
PSC C26 C25 C27 .
PSC H261 C26 . .
PSC H262 C26 . .
PSC C27 C26 C28 .
PSC H271 C27 . .
PSC H272 C27 . .
PSC C28 C27 C29 .
PSC H281 C28 . .
PSC H282 C28 . .
PSC C29 C28 C30 .
PSC H291 C29 . .
PSC H292 C29 . .
PSC C30 C29 C31 .
PSC H301 C30 . .
PSC H302 C30 . .
PSC C31 C30 C32 .
PSC H311 C31 . .
PSC H312 C31 . .
PSC C32 C31 C33 .
PSC H321 C32 . .
PSC H322 C32 . .
PSC C33 C32 C34 .
PSC H331 C33 . .
PSC H332 C33 . .
PSC C34 C33 H341 .
PSC H343 C34 . .
PSC H342 C34 . .
PSC H341 C34 . .
PSC O04 C19 . .
PSC O01 C02 C1 .
PSC C1 O01 C2 .
PSC O02 C1 . .
PSC C2 C1 C3 .
PSC H21 C2 . .
PSC H22 C2 . .
PSC C3 C2 C4 .
PSC H31 C3 . .
PSC H32 C3 . .
PSC C4 C3 C5 .
PSC H41 C4 . .
PSC H42 C4 . .
PSC C5 C4 C6 .
PSC H51 C5 . .
PSC H52 C5 . .
PSC C6 C5 C7 .
PSC H61 C6 . .
PSC H62 C6 . .
PSC C7 C6 C8 .
PSC H71 C7 . .
PSC H72 C7 . .
PSC C8 C7 C9 .
PSC H81 C8 . .
PSC H82 C8 . .
PSC C9 C8 C10 .
PSC H9 C9 . .
PSC C10 C9 C11 .
PSC H10 C10 . .
PSC C11 C10 C12 .
PSC H111 C11 . .
PSC H112 C11 . .
PSC C12 C11 C13 .
PSC H12 C12 . .
PSC C13 C12 C14 .
PSC H1 C13 . .
PSC C14 C13 C15 .
PSC H141 C14 . .
PSC H142 C14 . .
PSC C15 C14 C16 .
PSC H151 C15 . .
PSC H152 C15 . .
PSC C16 C15 C17 .
PSC H161 C16 . .
PSC H162 C16 . .
PSC C17 C16 C18 .
PSC H171 C17 . .
PSC H172 C17 . .
PSC C18 C17 H181 .
PSC H183 C18 . .
PSC H182 C18 . .
PSC H181 C18 . END
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
PSC O11 P single 1.610 0.020
PSC O12 P single 1.610 0.020
PSC O13 P deloc 1.510 0.020
PSC P O14 deloc 1.510 0.020
PSC N C05 single 1.469 0.020
PSC C06 N single 1.469 0.020
PSC C07 N single 1.469 0.020
PSC C08 N single 1.469 0.020
PSC C01 C02 single 1.524 0.020
PSC O03 C01 single 1.426 0.020
PSC H011 C01 single 1.092 0.020
PSC H012 C01 single 1.092 0.020
PSC C02 C03 single 1.524 0.020
PSC O01 C02 single 1.426 0.020
PSC H02 C02 single 1.099 0.020
PSC C03 O11 single 1.426 0.020
PSC H031 C03 single 1.092 0.020
PSC H032 C03 single 1.092 0.020
PSC C05 C04 single 1.524 0.020
PSC C04 O12 single 1.426 0.020
PSC H041 C04 single 1.092 0.020
PSC H042 C04 single 1.092 0.020
PSC H051 C05 single 1.092 0.020
PSC H052 C05 single 1.092 0.020
PSC H061 C06 single 1.059 0.020
PSC H062 C06 single 1.059 0.020
PSC H063 C06 single 1.059 0.020
PSC H071 C07 single 1.059 0.020
PSC H072 C07 single 1.059 0.020
PSC H073 C07 single 1.059 0.020
PSC H081 C08 single 1.059 0.020
PSC H082 C08 single 1.059 0.020
PSC H083 C08 single 1.059 0.020
PSC C1 O01 deloc 1.454 0.020
PSC O02 C1 deloc 1.220 0.020
PSC C19 O03 deloc 1.454 0.020
PSC O04 C19 deloc 1.220 0.020
PSC C2 C1 single 1.510 0.020
PSC C3 C2 single 1.524 0.020
PSC H21 C2 single 1.092 0.020
PSC H22 C2 single 1.092 0.020
PSC C4 C3 single 1.524 0.020
PSC H31 C3 single 1.092 0.020
PSC H32 C3 single 1.092 0.020
PSC C5 C4 single 1.524 0.020
PSC H41 C4 single 1.092 0.020
PSC H42 C4 single 1.092 0.020
PSC C6 C5 single 1.524 0.020
PSC H51 C5 single 1.092 0.020
PSC H52 C5 single 1.092 0.020
PSC C7 C6 single 1.524 0.020
PSC H61 C6 single 1.092 0.020
PSC H62 C6 single 1.092 0.020
PSC C8 C7 single 1.524 0.020
PSC H71 C7 single 1.092 0.020
PSC H72 C7 single 1.092 0.020
PSC C9 C8 single 1.510 0.020
PSC H81 C8 single 1.092 0.020
PSC H82 C8 single 1.092 0.020
PSC C10 C9 double 1.330 0.020
PSC H9 C9 single 1.077 0.020
PSC C11 C10 single 1.510 0.020
PSC H10 C10 single 1.077 0.020
PSC C12 C11 single 1.510 0.020
PSC H111 C11 single 1.092 0.020
PSC H112 C11 single 1.092 0.020
PSC C13 C12 double 1.330 0.020
PSC H12 C12 single 1.077 0.020
PSC C14 C13 single 1.510 0.020
PSC H1 C13 single 1.077 0.020
PSC C15 C14 single 1.524 0.020
PSC H141 C14 single 1.092 0.020
PSC H142 C14 single 1.092 0.020
PSC C16 C15 single 1.524 0.020
PSC H151 C15 single 1.092 0.020
PSC H152 C15 single 1.092 0.020
PSC C17 C16 single 1.524 0.020
PSC H161 C16 single 1.092 0.020
PSC H162 C16 single 1.092 0.020
PSC C18 C17 single 1.513 0.020
PSC H171 C17 single 1.092 0.020
PSC H172 C17 single 1.092 0.020
PSC H181 C18 single 1.059 0.020
PSC H182 C18 single 1.059 0.020
PSC H183 C18 single 1.059 0.020
PSC C20 C19 single 1.510 0.020
PSC C21 C20 single 1.524 0.020
PSC H201 C20 single 1.092 0.020
PSC H202 C20 single 1.092 0.020
PSC C22 C21 single 1.524 0.020
PSC H211 C21 single 1.092 0.020
PSC H212 C21 single 1.092 0.020
PSC C23 C22 single 1.524 0.020
PSC H221 C22 single 1.092 0.020
PSC H222 C22 single 1.092 0.020
PSC C24 C23 single 1.524 0.020
PSC H231 C23 single 1.092 0.020
PSC H232 C23 single 1.092 0.020
PSC C25 C24 single 1.524 0.020
PSC H241 C24 single 1.092 0.020
PSC H242 C24 single 1.092 0.020
PSC C26 C25 single 1.524 0.020
PSC H251 C25 single 1.092 0.020
PSC H252 C25 single 1.092 0.020
PSC C27 C26 single 1.524 0.020
PSC H261 C26 single 1.092 0.020
PSC H262 C26 single 1.092 0.020
PSC C28 C27 single 1.524 0.020
PSC H271 C27 single 1.092 0.020
PSC H272 C27 single 1.092 0.020
PSC C29 C28 single 1.524 0.020
PSC H281 C28 single 1.092 0.020
PSC H282 C28 single 1.092 0.020
PSC C30 C29 single 1.524 0.020
PSC H291 C29 single 1.092 0.020
PSC H292 C29 single 1.092 0.020
PSC C31 C30 single 1.524 0.020
PSC H301 C30 single 1.092 0.020
PSC H302 C30 single 1.092 0.020
PSC C32 C31 single 1.524 0.020
PSC H311 C31 single 1.092 0.020
PSC H312 C31 single 1.092 0.020
PSC C33 C32 single 1.524 0.020
PSC H321 C32 single 1.092 0.020
PSC H322 C32 single 1.092 0.020
PSC C34 C33 single 1.513 0.020
PSC H331 C33 single 1.092 0.020
PSC H332 C33 single 1.092 0.020
PSC H341 C34 single 1.059 0.020
PSC H342 C34 single 1.059 0.020
PSC H343 C34 single 1.059 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
PSC O14 P O13 119.900 3.000
PSC O14 P O12 108.200 3.000
PSC O14 P O11 108.200 3.000
PSC O13 P O12 108.200 3.000
PSC O13 P O11 108.200 3.000
PSC O12 P O11 102.600 3.000
PSC P O12 C04 120.500 3.000
PSC O12 C04 H041 109.470 3.000
PSC O12 C04 H042 109.470 3.000
PSC O12 C04 C05 109.470 3.000
PSC H041 C04 H042 107.900 3.000
PSC H041 C04 C05 109.470 3.000
PSC H042 C04 C05 109.470 3.000
PSC C04 C05 H051 109.470 3.000
PSC C04 C05 H052 109.470 3.000
PSC C04 C05 N 109.470 3.000
PSC H051 C05 H052 107.900 3.000
PSC H051 C05 N 109.470 3.000
PSC H052 C05 N 109.470 3.000
PSC C05 N C08 109.470 3.000
PSC C05 N C07 109.470 3.000
PSC C05 N C06 109.470 3.000
PSC C08 N C07 109.470 3.000
PSC C08 N C06 109.470 3.000
PSC C07 N C06 109.470 3.000
PSC N C08 H083 109.470 3.000
PSC N C08 H082 109.470 3.000
PSC N C08 H081 109.470 3.000
PSC H083 C08 H082 109.470 3.000
PSC H083 C08 H081 109.470 3.000
PSC H082 C08 H081 109.470 3.000
PSC N C07 H073 109.470 3.000
PSC N C07 H072 109.470 3.000
PSC N C07 H071 109.470 3.000
PSC H073 C07 H072 109.470 3.000
PSC H073 C07 H071 109.470 3.000
PSC H072 C07 H071 109.470 3.000
PSC N C06 H063 109.470 3.000
PSC N C06 H062 109.470 3.000
PSC N C06 H061 109.470 3.000
PSC H063 C06 H062 109.470 3.000
PSC H063 C06 H061 109.470 3.000
PSC H062 C06 H061 109.470 3.000
PSC P O11 C03 120.500 3.000
PSC O11 C03 H031 109.470 3.000
PSC O11 C03 H032 109.470 3.000
PSC O11 C03 C02 109.470 3.000
PSC H031 C03 H032 107.900 3.000
PSC H031 C03 C02 109.470 3.000
PSC H032 C03 C02 109.470 3.000
PSC C03 C02 H02 108.340 3.000
PSC C03 C02 C01 109.470 3.000
PSC C03 C02 O01 109.470 3.000
PSC H02 C02 C01 108.340 3.000
PSC H02 C02 O01 109.470 3.000
PSC C01 C02 O01 109.470 3.000
PSC C02 C01 H011 109.470 3.000
PSC C02 C01 H012 109.470 3.000
PSC C02 C01 O03 109.470 3.000
PSC H011 C01 H012 107.900 3.000
PSC H011 C01 O03 109.470 3.000
PSC H012 C01 O03 109.470 3.000
PSC C01 O03 C19 120.000 3.000
PSC O03 C19 C20 120.000 3.000
PSC O03 C19 O04 119.000 3.000
PSC C20 C19 O04 120.500 3.000
PSC C19 C20 H201 109.470 3.000
PSC C19 C20 H202 109.470 3.000
PSC C19 C20 C21 109.470 3.000
PSC H201 C20 H202 107.900 3.000
PSC H201 C20 C21 109.470 3.000
PSC H202 C20 C21 109.470 3.000
PSC C20 C21 H211 109.470 3.000
PSC C20 C21 H212 109.470 3.000
PSC C20 C21 C22 111.000 3.000
PSC H211 C21 H212 107.900 3.000
PSC H211 C21 C22 109.470 3.000
PSC H212 C21 C22 109.470 3.000
PSC C21 C22 H221 109.470 3.000
PSC C21 C22 H222 109.470 3.000
PSC C21 C22 C23 111.000 3.000
PSC H221 C22 H222 107.900 3.000
PSC H221 C22 C23 109.470 3.000
PSC H222 C22 C23 109.470 3.000
PSC C22 C23 H231 109.470 3.000
PSC C22 C23 H232 109.470 3.000
PSC C22 C23 C24 111.000 3.000
PSC H231 C23 H232 107.900 3.000
PSC H231 C23 C24 109.470 3.000
PSC H232 C23 C24 109.470 3.000
PSC C23 C24 H241 109.470 3.000
PSC C23 C24 H242 109.470 3.000
PSC C23 C24 C25 111.000 3.000
PSC H241 C24 H242 107.900 3.000
PSC H241 C24 C25 109.470 3.000
PSC H242 C24 C25 109.470 3.000
PSC C24 C25 H251 109.470 3.000
PSC C24 C25 H252 109.470 3.000
PSC C24 C25 C26 111.000 3.000
PSC H251 C25 H252 107.900 3.000
PSC H251 C25 C26 109.470 3.000
PSC H252 C25 C26 109.470 3.000
PSC C25 C26 H261 109.470 3.000
PSC C25 C26 H262 109.470 3.000
PSC C25 C26 C27 111.000 3.000
PSC H261 C26 H262 107.900 3.000
PSC H261 C26 C27 109.470 3.000
PSC H262 C26 C27 109.470 3.000
PSC C26 C27 H271 109.470 3.000
PSC C26 C27 H272 109.470 3.000
PSC C26 C27 C28 111.000 3.000
PSC H271 C27 H272 107.900 3.000
PSC H271 C27 C28 109.470 3.000
PSC H272 C27 C28 109.470 3.000
PSC C27 C28 H281 109.470 3.000
PSC C27 C28 H282 109.470 3.000
PSC C27 C28 C29 111.000 3.000
PSC H281 C28 H282 107.900 3.000
PSC H281 C28 C29 109.470 3.000
PSC H282 C28 C29 109.470 3.000
PSC C28 C29 H291 109.470 3.000
PSC C28 C29 H292 109.470 3.000
PSC C28 C29 C30 111.000 3.000
PSC H291 C29 H292 107.900 3.000
PSC H291 C29 C30 109.470 3.000
PSC H292 C29 C30 109.470 3.000
PSC C29 C30 H301 109.470 3.000
PSC C29 C30 H302 109.470 3.000
PSC C29 C30 C31 111.000 3.000
PSC H301 C30 H302 107.900 3.000
PSC H301 C30 C31 109.470 3.000
PSC H302 C30 C31 109.470 3.000
PSC C30 C31 H311 109.470 3.000
PSC C30 C31 H312 109.470 3.000
PSC C30 C31 C32 111.000 3.000
PSC H311 C31 H312 107.900 3.000
PSC H311 C31 C32 109.470 3.000
PSC H312 C31 C32 109.470 3.000
PSC C31 C32 H321 109.470 3.000
PSC C31 C32 H322 109.470 3.000
PSC C31 C32 C33 111.000 3.000
PSC H321 C32 H322 107.900 3.000
PSC H321 C32 C33 109.470 3.000
PSC H322 C32 C33 109.470 3.000
PSC C32 C33 H331 109.470 3.000
PSC C32 C33 H332 109.470 3.000
PSC C32 C33 C34 111.000 3.000
PSC H331 C33 H332 107.900 3.000
PSC H331 C33 C34 109.470 3.000
PSC H332 C33 C34 109.470 3.000
PSC C33 C34 H343 109.470 3.000
PSC C33 C34 H342 109.470 3.000
PSC C33 C34 H341 109.470 3.000
PSC H343 C34 H342 109.470 3.000
PSC H343 C34 H341 109.470 3.000
PSC H342 C34 H341 109.470 3.000
PSC C02 O01 C1 111.800 3.000
PSC O01 C1 O02 119.000 3.000
PSC O01 C1 C2 120.000 3.000
PSC O02 C1 C2 120.500 3.000
PSC C1 C2 H21 109.470 3.000
PSC C1 C2 H22 109.470 3.000
PSC C1 C2 C3 109.470 3.000
PSC H21 C2 H22 107.900 3.000
PSC H21 C2 C3 109.470 3.000
PSC H22 C2 C3 109.470 3.000
PSC C2 C3 H31 109.470 3.000
PSC C2 C3 H32 109.470 3.000
PSC C2 C3 C4 111.000 3.000
PSC H31 C3 H32 107.900 3.000
PSC H31 C3 C4 109.470 3.000
PSC H32 C3 C4 109.470 3.000
PSC C3 C4 H41 109.470 3.000
PSC C3 C4 H42 109.470 3.000
PSC C3 C4 C5 111.000 3.000
PSC H41 C4 H42 107.900 3.000
PSC H41 C4 C5 109.470 3.000
PSC H42 C4 C5 109.470 3.000
PSC C4 C5 H51 109.470 3.000
PSC C4 C5 H52 109.470 3.000
PSC C4 C5 C6 111.000 3.000
PSC H51 C5 H52 107.900 3.000
PSC H51 C5 C6 109.470 3.000
PSC H52 C5 C6 109.470 3.000
PSC C5 C6 H61 109.470 3.000
PSC C5 C6 H62 109.470 3.000
PSC C5 C6 C7 111.000 3.000
PSC H61 C6 H62 107.900 3.000
PSC H61 C6 C7 109.470 3.000
PSC H62 C6 C7 109.470 3.000
PSC C6 C7 H71 109.470 3.000
PSC C6 C7 H72 109.470 3.000
PSC C6 C7 C8 111.000 3.000
PSC H71 C7 H72 107.900 3.000
PSC H71 C7 C8 109.470 3.000
PSC H72 C7 C8 109.470 3.000
PSC C7 C8 H81 109.470 3.000
PSC C7 C8 H82 109.470 3.000
PSC C7 C8 C9 109.470 3.000
PSC H81 C8 H82 107.900 3.000
PSC H81 C8 C9 109.470 3.000
PSC H82 C8 C9 109.470 3.000
PSC C8 C9 H9 120.000 3.000
PSC C8 C9 C10 120.000 3.000
PSC H9 C9 C10 120.000 3.000
PSC C9 C10 H10 120.000 3.000
PSC C9 C10 C11 120.000 3.000
PSC H10 C10 C11 120.000 3.000
PSC C10 C11 H111 109.470 3.000
PSC C10 C11 H112 109.470 3.000
PSC C10 C11 C12 109.470 3.000
PSC H111 C11 H112 107.900 3.000
PSC H111 C11 C12 109.470 3.000
PSC H112 C11 C12 109.470 3.000
PSC C11 C12 H12 120.000 3.000
PSC C11 C12 C13 120.000 3.000
PSC H12 C12 C13 120.000 3.000
PSC C12 C13 H1 120.000 3.000
PSC C12 C13 C14 120.000 3.000
PSC H1 C13 C14 120.000 3.000
PSC C13 C14 H141 109.470 3.000
PSC C13 C14 H142 109.470 3.000
PSC C13 C14 C15 109.470 3.000
PSC H141 C14 H142 107.900 3.000
PSC H141 C14 C15 109.470 3.000
PSC H142 C14 C15 109.470 3.000
PSC C14 C15 H151 109.470 3.000
PSC C14 C15 H152 109.470 3.000
PSC C14 C15 C16 111.000 3.000
PSC H151 C15 H152 107.900 3.000
PSC H151 C15 C16 109.470 3.000
PSC H152 C15 C16 109.470 3.000
PSC C15 C16 H161 109.470 3.000
PSC C15 C16 H162 109.470 3.000
PSC C15 C16 C17 111.000 3.000
PSC H161 C16 H162 107.900 3.000
PSC H161 C16 C17 109.470 3.000
PSC H162 C16 C17 109.470 3.000
PSC C16 C17 H171 109.470 3.000
PSC C16 C17 H172 109.470 3.000
PSC C16 C17 C18 111.000 3.000
PSC H171 C17 H172 107.900 3.000
PSC H171 C17 C18 109.470 3.000
PSC H172 C17 C18 109.470 3.000
PSC C17 C18 H183 109.470 3.000
PSC C17 C18 H182 109.470 3.000
PSC C17 C18 H181 109.470 3.000
PSC H183 C18 H182 109.470 3.000
PSC H183 C18 H181 109.470 3.000
PSC H182 C18 H181 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
PSC var_1 O14 P O12 C04 55.003 20.000 1
PSC var_2 P O12 C04 C05 179.985 20.000 1
PSC var_3 O12 C04 C05 N 67.928 20.000 3
PSC var_4 C04 C05 N C06 61.183 20.000 1
PSC var_5 C05 N C08 H081 70.058 20.000 1
PSC var_6 C05 N C07 H071 60.003 20.000 1
PSC var_7 C05 N C06 H061 60.028 20.000 1
PSC var_8 O14 P O11 C03 -55.039 20.000 1
PSC var_9 P O11 C03 C02 -179.999 20.000 1
PSC var_10 O11 C03 C02 O01 68.228 20.000 3
PSC var_11 C03 C02 C01 O03 54.989 20.000 3
PSC var_12 C02 C01 O03 C19 -179.979 20.000 1
PSC var_13 C01 O03 C19 O04 -0.024 20.000 1
PSC var_14 O03 C19 C20 C21 179.985 20.000 3
PSC var_15 C19 C20 C21 C22 -179.971 20.000 3
PSC var_16 C20 C21 C22 C23 -179.980 20.000 3
PSC var_17 C21 C22 C23 C24 -179.966 20.000 3
PSC var_18 C22 C23 C24 C25 -179.966 20.000 3
PSC var_19 C23 C24 C25 C26 180.000 20.000 3
PSC var_20 C24 C25 C26 C27 179.966 20.000 3
PSC var_21 C25 C26 C27 C28 179.966 20.000 3
PSC var_22 C26 C27 C28 C29 180.000 20.000 3
PSC var_23 C27 C28 C29 C30 180.000 20.000 3
PSC var_24 C28 C29 C30 C31 180.000 20.000 3
PSC var_25 C29 C30 C31 C32 180.000 20.000 3
PSC var_26 C30 C31 C32 C33 180.000 20.000 3
PSC var_27 C31 C32 C33 C34 -180.000 20.000 3
PSC var_28 C32 C33 C34 H341 59.993 20.000 3
PSC var_29 C03 C02 O01 C1 88.950 20.000 1
PSC var_30 C02 O01 C1 C2 -179.986 20.000 1
PSC var_31 O01 C1 C2 C3 179.978 20.000 3
PSC var_32 C1 C2 C3 C4 179.971 20.000 3
PSC var_33 C2 C3 C4 C5 180.000 20.000 3
PSC var_34 C3 C4 C5 C6 180.000 20.000 3
PSC var_35 C4 C5 C6 C7 180.000 20.000 3
PSC var_36 C5 C6 C7 C8 180.000 20.000 3
PSC var_37 C6 C7 C8 C9 179.995 20.000 3
PSC var_38 C7 C8 C9 C10 127.517 20.000 1
PSC CONST_1 C8 C9 C10 C11 8.560 0.000 0
PSC var_39 C9 C10 C11 C12 126.589 20.000 1
PSC var_40 C10 C11 C12 C13 125.052 20.000 1
PSC CONST_2 C11 C12 C13 C14 179.996 0.000 0
PSC var_41 C12 C13 C14 C15 124.990 20.000 1
PSC var_42 C13 C14 C15 C16 179.969 20.000 3
PSC var_43 C14 C15 C16 C17 -179.991 20.000 3
PSC var_44 C15 C16 C17 C18 -179.991 20.000 3
PSC var_45 C16 C17 C18 H181 -59.994 20.000 3
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
PSC chir_01 N C05 C06 C07 negativ
PSC chir_02 C02 C01 C03 O01 positiv
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
PSC plan-1 C1 0.020
PSC plan-1 O01 0.020
PSC plan-1 O02 0.020
PSC plan-1 C2 0.020
PSC plan-2 C9 0.020
PSC plan-2 C8 0.020
PSC plan-2 C10 0.020
PSC plan-2 H9 0.020
PSC plan-2 C11 0.020
PSC plan-2 H10 0.020
PSC plan-3 C12 0.020
PSC plan-3 C11 0.020
PSC plan-3 C13 0.020
PSC plan-3 H12 0.020
PSC plan-3 C14 0.020
PSC plan-3 H1 0.020
PSC plan-4 C19 0.020
PSC plan-4 O03 0.020
PSC plan-4 O04 0.020
PSC plan-4 C20 0.020
# ------------------------------------------------------
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