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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
PFS PFS '1-O-OCTADECYL-2-ACETYL-SN-GLYCEROL-3' non-polymer 89 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFS
#
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
PFS O32 O OP -0.500 0.000 0.000 0.000
PFS P P P 0.000 -0.465 0.026 -1.408
PFS O31 O OP -0.500 -0.608 -1.364 -1.907
PFS O33 O O2 0.000 0.608 0.814 -2.313
PFS C31 C CH2 0.000 1.810 0.041 -2.296
PFS H311 H H 0.000 1.610 -0.952 -2.705
PFS H312 H H 0.000 2.165 -0.056 -1.267
PFS C32 C CH2 0.000 2.877 0.738 -3.142
PFS H321 H H 0.000 2.479 0.935 -4.139
PFS H322 H H 0.000 3.755 0.092 -3.223
PFS N N NT 1.000 3.257 2.005 -2.504
PFS C3N C CH3 0.000 2.110 2.923 -2.513
PFS H3N3 H H 0.000 2.431 3.891 -2.231
PFS H3N2 H H 0.000 1.694 2.958 -3.487
PFS H3N1 H H 0.000 1.378 2.579 -1.829
PFS C2N C CH3 0.000 4.374 2.609 -3.243
PFS H2N3 H H 0.000 4.649 3.522 -2.782
PFS H2N2 H H 0.000 5.201 1.947 -3.236
PFS H2N1 H H 0.000 4.078 2.794 -4.243
PFS C1N C CH3 0.000 3.669 1.751 -1.117
PFS H1N3 H H 0.000 3.943 2.665 -0.657
PFS H1N2 H H 0.000 2.865 1.315 -0.584
PFS H1N1 H H 0.000 4.497 1.090 -1.110
PFS O3 O O2 0.000 -1.888 0.774 -1.490
PFS C3 C CH2 0.000 -2.821 -0.032 -0.767
PFS H31 H H 0.000 -2.491 -0.129 0.269
PFS H32 H H 0.000 -2.876 -1.023 -1.224
PFS C2 C CH1 0.000 -4.201 0.626 -0.806
PFS H2 H H 0.000 -4.491 0.771 -1.856
PFS O2 O O2 -0.500 -4.210 1.960 -0.119
PFS C C C 0.000 -4.965 2.897 -0.459
PFS CH3 C CH3 0.000 -4.915 4.209 0.280
PFS HH33 H H 0.000 -5.871 4.666 0.255
PFS HH32 H H 0.000 -4.633 4.038 1.287
PFS HH31 H H 0.000 -4.207 4.849 -0.180
PFS OXT O O -0.500 -5.760 2.745 -1.413
PFS C1 C CH2 0.000 -5.225 -0.296 -0.141
PFS H11 H H 0.000 -4.984 -0.403 0.919
PFS H12 H H 0.000 -5.195 -1.277 -0.620
PFS O1 O O2 0.000 -6.532 0.264 -0.280
PFS C11 C CH2 0.000 -7.438 -0.638 0.358
PFS H111 H H 0.000 -7.168 -0.741 1.411
PFS H112 H H 0.000 -7.381 -1.614 -0.128
PFS C12 C CH2 0.000 -8.864 -0.094 0.246
PFS H121 H H 0.000 -9.132 0.009 -0.808
PFS H122 H H 0.000 -8.920 0.882 0.731
PFS C13 C CH2 0.000 -9.833 -1.061 0.928
PFS H131 H H 0.000 -9.564 -1.163 1.981
PFS H132 H H 0.000 -9.775 -2.037 0.442
PFS C14 C CH2 0.000 -11.259 -0.517 0.815
PFS H141 H H 0.000 -11.527 -0.414 -0.239
PFS H142 H H 0.000 -11.315 0.460 1.300
PFS C15 C CH2 0.000 -12.230 -1.483 1.497
PFS H151 H H 0.000 -11.960 -1.586 2.550
PFS H152 H H 0.000 -12.172 -2.459 1.011
PFS C16 C CH2 0.000 -13.656 -0.939 1.385
PFS H161 H H 0.000 -13.923 -0.836 0.331
PFS H162 H H 0.000 -13.711 0.038 1.870
PFS C17 C CH2 0.000 -14.625 -1.905 2.067
PFS H171 H H 0.000 -14.356 -2.007 3.120
PFS H172 H H 0.000 -14.567 -2.881 1.582
PFS C18 C CH2 0.000 -16.051 -1.361 1.954
PFS H181 H H 0.000 -16.318 -1.258 0.900
PFS H182 H H 0.000 -16.107 -0.384 2.439
PFS C19 C CH2 0.000 -17.021 -2.327 2.636
PFS H191 H H 0.000 -16.752 -2.430 3.690
PFS H192 H H 0.000 -16.964 -3.303 2.150
PFS C20 C CH2 0.000 -18.446 -1.783 2.524
PFS H201 H H 0.000 -18.714 -1.680 1.470
PFS H202 H H 0.000 -18.502 -0.806 3.009
PFS C21 C CH2 0.000 -19.417 -2.749 3.206
PFS H211 H H 0.000 -19.147 -2.851 4.260
PFS H212 H H 0.000 -19.358 -3.725 2.721
PFS C22 C CH2 0.000 -20.843 -2.206 3.093
PFS H221 H H 0.000 -21.110 -2.104 2.039
PFS H222 H H 0.000 -20.898 -1.229 3.578
PFS C23 C CH2 0.000 -21.813 -3.172 3.776
PFS H231 H H 0.000 -21.543 -3.275 4.829
PFS H232 H H 0.000 -21.756 -4.148 3.290
PFS C24 C CH2 0.000 -23.238 -2.628 3.663
PFS H241 H H 0.000 -23.505 -2.525 2.610
PFS H242 H H 0.000 -23.293 -1.651 4.149
PFS C25 C CH2 0.000 -24.208 -3.594 4.346
PFS H251 H H 0.000 -23.939 -3.696 5.399
PFS H252 H H 0.000 -24.150 -4.570 3.860
PFS C26 C CH3 0.000 -25.634 -3.050 4.233
PFS H263 H H 0.000 -26.310 -3.717 4.704
PFS H262 H H 0.000 -25.693 -2.102 4.704
PFS H261 H H 0.000 -25.898 -2.949 3.211
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
PFS O32 n/a P START
PFS P O32 O3 .
PFS O31 P . .
PFS O33 P C31 .
PFS C31 O33 C32 .
PFS H311 C31 . .
PFS H312 C31 . .
PFS C32 C31 N .
PFS H321 C32 . .
PFS H322 C32 . .
PFS N C32 C1N .
PFS C3N N H3N1 .
PFS H3N3 C3N . .
PFS H3N2 C3N . .
PFS H3N1 C3N . .
PFS C2N N H2N1 .
PFS H2N3 C2N . .
PFS H2N2 C2N . .
PFS H2N1 C2N . .
PFS C1N N H1N1 .
PFS H1N3 C1N . .
PFS H1N2 C1N . .
PFS H1N1 C1N . .
PFS O3 P C3 .
PFS C3 O3 C2 .
PFS H31 C3 . .
PFS H32 C3 . .
PFS C2 C3 C1 .
PFS H2 C2 . .
PFS O2 C2 C .
PFS C O2 OXT .
PFS CH3 C HH31 .
PFS HH33 CH3 . .
PFS HH32 CH3 . .
PFS HH31 CH3 . .
PFS OXT C . .
PFS C1 C2 O1 .
PFS H11 C1 . .
PFS H12 C1 . .
PFS O1 C1 C11 .
PFS C11 O1 C12 .
PFS H111 C11 . .
PFS H112 C11 . .
PFS C12 C11 C13 .
PFS H121 C12 . .
PFS H122 C12 . .
PFS C13 C12 C14 .
PFS H131 C13 . .
PFS H132 C13 . .
PFS C14 C13 C15 .
PFS H141 C14 . .
PFS H142 C14 . .
PFS C15 C14 C16 .
PFS H151 C15 . .
PFS H152 C15 . .
PFS C16 C15 C17 .
PFS H161 C16 . .
PFS H162 C16 . .
PFS C17 C16 C18 .
PFS H171 C17 . .
PFS H172 C17 . .
PFS C18 C17 C19 .
PFS H181 C18 . .
PFS H182 C18 . .
PFS C19 C18 C20 .
PFS H191 C19 . .
PFS H192 C19 . .
PFS C20 C19 C21 .
PFS H201 C20 . .
PFS H202 C20 . .
PFS C21 C20 C22 .
PFS H211 C21 . .
PFS H212 C21 . .
PFS C22 C21 C23 .
PFS H221 C22 . .
PFS H222 C22 . .
PFS C23 C22 C24 .
PFS H231 C23 . .
PFS H232 C23 . .
PFS C24 C23 C25 .
PFS H241 C24 . .
PFS H242 C24 . .
PFS C25 C24 C26 .
PFS H251 C25 . .
PFS H252 C25 . .
PFS C26 C25 H261 .
PFS H263 C26 . .
PFS H262 C26 . .
PFS H261 C26 . 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
PFS O1 C1 single 1.426 0.020
PFS C1 C2 single 1.524 0.020
PFS H11 C1 single 1.092 0.020
PFS H12 C1 single 1.092 0.020
PFS C11 O1 single 1.426 0.020
PFS O2 C2 single 1.426 0.020
PFS C2 C3 single 1.524 0.020
PFS H2 C2 single 1.099 0.020
PFS C O2 deloc 1.454 0.020
PFS OXT C deloc 1.220 0.020
PFS CH3 C single 1.500 0.020
PFS HH31 CH3 single 1.059 0.020
PFS HH32 CH3 single 1.059 0.020
PFS HH33 CH3 single 1.059 0.020
PFS C3 O3 single 1.426 0.020
PFS H31 C3 single 1.092 0.020
PFS H32 C3 single 1.092 0.020
PFS C12 C11 single 1.524 0.020
PFS H111 C11 single 1.092 0.020
PFS H112 C11 single 1.092 0.020
PFS C13 C12 single 1.524 0.020
PFS H121 C12 single 1.092 0.020
PFS H122 C12 single 1.092 0.020
PFS O3 P single 1.610 0.020
PFS O31 P deloc 1.510 0.020
PFS P O32 deloc 1.510 0.020
PFS O33 P single 1.610 0.020
PFS C31 O33 single 1.426 0.020
PFS C32 C31 single 1.524 0.020
PFS H311 C31 single 1.092 0.020
PFS H312 C31 single 1.092 0.020
PFS N C32 single 1.469 0.020
PFS H321 C32 single 1.092 0.020
PFS H322 C32 single 1.092 0.020
PFS C1N N single 1.469 0.020
PFS C2N N single 1.469 0.020
PFS C3N N single 1.469 0.020
PFS H1N1 C1N single 1.059 0.020
PFS H1N2 C1N single 1.059 0.020
PFS H1N3 C1N single 1.059 0.020
PFS H2N1 C2N single 1.059 0.020
PFS H2N2 C2N single 1.059 0.020
PFS H2N3 C2N single 1.059 0.020
PFS H3N1 C3N single 1.059 0.020
PFS H3N2 C3N single 1.059 0.020
PFS H3N3 C3N single 1.059 0.020
PFS C14 C13 single 1.524 0.020
PFS H131 C13 single 1.092 0.020
PFS H132 C13 single 1.092 0.020
PFS C15 C14 single 1.524 0.020
PFS H141 C14 single 1.092 0.020
PFS H142 C14 single 1.092 0.020
PFS C16 C15 single 1.524 0.020
PFS H151 C15 single 1.092 0.020
PFS H152 C15 single 1.092 0.020
PFS C17 C16 single 1.524 0.020
PFS H161 C16 single 1.092 0.020
PFS H162 C16 single 1.092 0.020
PFS C18 C17 single 1.524 0.020
PFS H171 C17 single 1.092 0.020
PFS H172 C17 single 1.092 0.020
PFS C19 C18 single 1.524 0.020
PFS H181 C18 single 1.092 0.020
PFS H182 C18 single 1.092 0.020
PFS C20 C19 single 1.524 0.020
PFS H191 C19 single 1.092 0.020
PFS H192 C19 single 1.092 0.020
PFS C21 C20 single 1.524 0.020
PFS H201 C20 single 1.092 0.020
PFS H202 C20 single 1.092 0.020
PFS C22 C21 single 1.524 0.020
PFS H211 C21 single 1.092 0.020
PFS H212 C21 single 1.092 0.020
PFS C23 C22 single 1.524 0.020
PFS H221 C22 single 1.092 0.020
PFS H222 C22 single 1.092 0.020
PFS C24 C23 single 1.524 0.020
PFS H231 C23 single 1.092 0.020
PFS H232 C23 single 1.092 0.020
PFS C25 C24 single 1.524 0.020
PFS H241 C24 single 1.092 0.020
PFS H242 C24 single 1.092 0.020
PFS C26 C25 single 1.513 0.020
PFS H251 C25 single 1.092 0.020
PFS H252 C25 single 1.092 0.020
PFS H261 C26 single 1.059 0.020
PFS H262 C26 single 1.059 0.020
PFS H263 C26 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
PFS O32 P O31 119.900 3.000
PFS O32 P O33 108.200 3.000
PFS O32 P O3 108.200 3.000
PFS O31 P O33 108.200 3.000
PFS O31 P O3 108.200 3.000
PFS O33 P O3 102.600 3.000
PFS P O33 C31 120.500 3.000
PFS O33 C31 H311 109.470 3.000
PFS O33 C31 H312 109.470 3.000
PFS O33 C31 C32 109.470 3.000
PFS H311 C31 H312 107.900 3.000
PFS H311 C31 C32 109.470 3.000
PFS H312 C31 C32 109.470 3.000
PFS C31 C32 H321 109.470 3.000
PFS C31 C32 H322 109.470 3.000
PFS C31 C32 N 109.470 3.000
PFS H321 C32 H322 107.900 3.000
PFS H321 C32 N 109.470 3.000
PFS H322 C32 N 109.470 3.000
PFS C32 N C3N 109.470 3.000
PFS C32 N C2N 109.470 3.000
PFS C32 N C1N 109.470 3.000
PFS C3N N C2N 109.470 3.000
PFS C3N N C1N 109.470 3.000
PFS C2N N C1N 109.470 3.000
PFS N C3N H3N3 109.470 3.000
PFS N C3N H3N2 109.470 3.000
PFS N C3N H3N1 109.470 3.000
PFS H3N3 C3N H3N2 109.470 3.000
PFS H3N3 C3N H3N1 109.470 3.000
PFS H3N2 C3N H3N1 109.470 3.000
PFS N C2N H2N3 109.470 3.000
PFS N C2N H2N2 109.470 3.000
PFS N C2N H2N1 109.470 3.000
PFS H2N3 C2N H2N2 109.470 3.000
PFS H2N3 C2N H2N1 109.470 3.000
PFS H2N2 C2N H2N1 109.470 3.000
PFS N C1N H1N3 109.470 3.000
PFS N C1N H1N2 109.470 3.000
PFS N C1N H1N1 109.470 3.000
PFS H1N3 C1N H1N2 109.470 3.000
PFS H1N3 C1N H1N1 109.470 3.000
PFS H1N2 C1N H1N1 109.470 3.000
PFS P O3 C3 120.500 3.000
PFS O3 C3 H31 109.470 3.000
PFS O3 C3 H32 109.470 3.000
PFS O3 C3 C2 109.470 3.000
PFS H31 C3 H32 107.900 3.000
PFS H31 C3 C2 109.470 3.000
PFS H32 C3 C2 109.470 3.000
PFS C3 C2 H2 108.340 3.000
PFS C3 C2 O2 109.470 3.000
PFS C3 C2 C1 109.470 3.000
PFS H2 C2 O2 109.470 3.000
PFS H2 C2 C1 108.340 3.000
PFS O2 C2 C1 109.470 3.000
PFS C2 O2 C 111.800 3.000
PFS O2 C CH3 120.000 3.000
PFS O2 C OXT 119.000 3.000
PFS CH3 C OXT 123.000 3.000
PFS C CH3 HH33 109.470 3.000
PFS C CH3 HH32 109.470 3.000
PFS C CH3 HH31 109.470 3.000
PFS HH33 CH3 HH32 109.470 3.000
PFS HH33 CH3 HH31 109.470 3.000
PFS HH32 CH3 HH31 109.470 3.000
PFS C2 C1 H11 109.470 3.000
PFS C2 C1 H12 109.470 3.000
PFS C2 C1 O1 109.470 3.000
PFS H11 C1 H12 107.900 3.000
PFS H11 C1 O1 109.470 3.000
PFS H12 C1 O1 109.470 3.000
PFS C1 O1 C11 111.800 3.000
PFS O1 C11 H111 109.470 3.000
PFS O1 C11 H112 109.470 3.000
PFS O1 C11 C12 109.470 3.000
PFS H111 C11 H112 107.900 3.000
PFS H111 C11 C12 109.470 3.000
PFS H112 C11 C12 109.470 3.000
PFS C11 C12 H121 109.470 3.000
PFS C11 C12 H122 109.470 3.000
PFS C11 C12 C13 111.000 3.000
PFS H121 C12 H122 107.900 3.000
PFS H121 C12 C13 109.470 3.000
PFS H122 C12 C13 109.470 3.000
PFS C12 C13 H131 109.470 3.000
PFS C12 C13 H132 109.470 3.000
PFS C12 C13 C14 111.000 3.000
PFS H131 C13 H132 107.900 3.000
PFS H131 C13 C14 109.470 3.000
PFS H132 C13 C14 109.470 3.000
PFS C13 C14 H141 109.470 3.000
PFS C13 C14 H142 109.470 3.000
PFS C13 C14 C15 111.000 3.000
PFS H141 C14 H142 107.900 3.000
PFS H141 C14 C15 109.470 3.000
PFS H142 C14 C15 109.470 3.000
PFS C14 C15 H151 109.470 3.000
PFS C14 C15 H152 109.470 3.000
PFS C14 C15 C16 111.000 3.000
PFS H151 C15 H152 107.900 3.000
PFS H151 C15 C16 109.470 3.000
PFS H152 C15 C16 109.470 3.000
PFS C15 C16 H161 109.470 3.000
PFS C15 C16 H162 109.470 3.000
PFS C15 C16 C17 111.000 3.000
PFS H161 C16 H162 107.900 3.000
PFS H161 C16 C17 109.470 3.000
PFS H162 C16 C17 109.470 3.000
PFS C16 C17 H171 109.470 3.000
PFS C16 C17 H172 109.470 3.000
PFS C16 C17 C18 111.000 3.000
PFS H171 C17 H172 107.900 3.000
PFS H171 C17 C18 109.470 3.000
PFS H172 C17 C18 109.470 3.000
PFS C17 C18 H181 109.470 3.000
PFS C17 C18 H182 109.470 3.000
PFS C17 C18 C19 111.000 3.000
PFS H181 C18 H182 107.900 3.000
PFS H181 C18 C19 109.470 3.000
PFS H182 C18 C19 109.470 3.000
PFS C18 C19 H191 109.470 3.000
PFS C18 C19 H192 109.470 3.000
PFS C18 C19 C20 111.000 3.000
PFS H191 C19 H192 107.900 3.000
PFS H191 C19 C20 109.470 3.000
PFS H192 C19 C20 109.470 3.000
PFS C19 C20 H201 109.470 3.000
PFS C19 C20 H202 109.470 3.000
PFS C19 C20 C21 111.000 3.000
PFS H201 C20 H202 107.900 3.000
PFS H201 C20 C21 109.470 3.000
PFS H202 C20 C21 109.470 3.000
PFS C20 C21 H211 109.470 3.000
PFS C20 C21 H212 109.470 3.000
PFS C20 C21 C22 111.000 3.000
PFS H211 C21 H212 107.900 3.000
PFS H211 C21 C22 109.470 3.000
PFS H212 C21 C22 109.470 3.000
PFS C21 C22 H221 109.470 3.000
PFS C21 C22 H222 109.470 3.000
PFS C21 C22 C23 111.000 3.000
PFS H221 C22 H222 107.900 3.000
PFS H221 C22 C23 109.470 3.000
PFS H222 C22 C23 109.470 3.000
PFS C22 C23 H231 109.470 3.000
PFS C22 C23 H232 109.470 3.000
PFS C22 C23 C24 111.000 3.000
PFS H231 C23 H232 107.900 3.000
PFS H231 C23 C24 109.470 3.000
PFS H232 C23 C24 109.470 3.000
PFS C23 C24 H241 109.470 3.000
PFS C23 C24 H242 109.470 3.000
PFS C23 C24 C25 111.000 3.000
PFS H241 C24 H242 107.900 3.000
PFS H241 C24 C25 109.470 3.000
PFS H242 C24 C25 109.470 3.000
PFS C24 C25 H251 109.470 3.000
PFS C24 C25 H252 109.470 3.000
PFS C24 C25 C26 111.000 3.000
PFS H251 C25 H252 107.900 3.000
PFS H251 C25 C26 109.470 3.000
PFS H252 C25 C26 109.470 3.000
PFS C25 C26 H263 109.470 3.000
PFS C25 C26 H262 109.470 3.000
PFS C25 C26 H261 109.470 3.000
PFS H263 C26 H262 109.470 3.000
PFS H263 C26 H261 109.470 3.000
PFS H262 C26 H261 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
PFS var_1 O32 P O33 C31 65.038 20.000 1
PFS var_2 P O33 C31 C32 -179.990 20.000 1
PFS var_3 O33 C31 C32 N 66.453 20.000 3
PFS var_4 C31 C32 N C1N 54.487 20.000 1
PFS var_5 C32 N C3N H3N1 70.977 20.000 1
PFS var_6 C32 N C2N H2N1 60.106 20.000 1
PFS var_7 C32 N C1N H1N1 59.988 20.000 1
PFS var_8 O32 P O3 C3 -64.980 20.000 1
PFS var_9 P O3 C3 C2 179.992 20.000 1
PFS var_10 O3 C3 C2 C1 174.980 20.000 3
PFS var_11 C3 C2 O2 C 149.457 20.000 1
PFS var_12 C2 O2 C OXT -0.029 20.000 1
PFS var_13 O2 C CH3 HH31 90.025 20.000 1
PFS var_14 C3 C2 C1 O1 -174.995 20.000 3
PFS var_15 C2 C1 O1 C11 179.998 20.000 1
PFS var_16 C1 O1 C11 C12 179.960 20.000 1
PFS var_17 O1 C11 C12 C13 179.977 20.000 3
PFS var_18 C11 C12 C13 C14 -179.965 20.000 3
PFS var_19 C12 C13 C14 C15 -179.982 20.000 3
PFS var_20 C13 C14 C15 C16 179.965 20.000 3
PFS var_21 C14 C15 C16 C17 180.000 20.000 3
PFS var_22 C15 C16 C17 C18 -179.965 20.000 3
PFS var_23 C16 C17 C18 C19 -180.000 20.000 3
PFS var_24 C17 C18 C19 C20 179.965 20.000 3
PFS var_25 C18 C19 C20 C21 180.000 20.000 3
PFS var_26 C19 C20 C21 C22 -179.946 20.000 3
PFS var_27 C20 C21 C22 C23 180.000 20.000 3
PFS var_28 C21 C22 C23 C24 179.946 20.000 3
PFS var_29 C22 C23 C24 C25 180.000 20.000 3
PFS var_30 C23 C24 C25 C26 -179.965 20.000 3
PFS var_31 C24 C25 C26 H261 59.977 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
PFS chir_01 C2 C1 O2 C3 negativ
PFS chir_02 N C32 C1N C2N 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
PFS plan-1 C 0.020
PFS plan-1 O2 0.000
PFS plan-1 OXT 0.000
PFS plan-1 CH3 0.000
# ------------------------------------------------------
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