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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
MSC MSC '"2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXAN' non-polymer 83 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSC
#
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
MSC F F F 0.000 0.000 0.000 0.000
MSC C47 C CR6 0.000 -0.177 -1.331 0.151
MSC C48 C CR16 0.000 0.616 -2.219 -0.554
MSC H481 H H 0.000 1.379 -1.848 -1.227
MSC C49 C CR16 0.000 0.435 -3.581 -0.399
MSC H491 H H 0.000 1.056 -4.276 -0.951
MSC C50 C CR16 0.000 -0.538 -4.056 0.460
MSC H501 H H 0.000 -0.682 -5.123 0.577
MSC C51 C CR6 0.000 -1.328 -3.169 1.169
MSC CL CL CL 0.000 -2.549 -3.767 2.248
MSC C46 C CR6 0.000 -1.152 -1.807 1.011
MSC C45 C CH2 0.000 -2.016 -0.840 1.781
MSC H451 H H 0.000 -1.454 0.075 1.975
MSC H452 H H 0.000 -2.312 -1.293 2.729
MSC N44 N NH1 0.000 -3.211 -0.523 0.995
MSC H441 H H 0.000 -3.343 -0.942 0.085
MSC C42 C C 0.000 -4.134 0.328 1.486
MSC O43 O O 0.000 -3.975 0.830 2.579
MSC C33 C CH1 0.000 -5.364 0.654 0.679
MSC H331 H H 0.000 -5.064 1.026 -0.310
MSC O34 O O2 0.000 -6.124 1.658 1.354
MSC C35 C CH2 0.000 -5.662 2.921 0.873
MSC H351 H H 0.000 -5.892 3.011 -0.191
MSC H352 H H 0.000 -4.582 2.993 1.017
MSC C36 C CR6 0.000 -6.347 4.028 1.632
MSC C41 C CR16 0.000 -7.538 4.553 1.164
MSC H411 H H 0.000 -7.977 4.170 0.251
MSC C40 C CR16 0.000 -8.168 5.566 1.861
MSC H401 H H 0.000 -9.104 5.972 1.498
MSC C39 C CR16 0.000 -7.603 6.061 3.022
MSC H391 H H 0.000 -8.096 6.856 3.568
MSC C38 C CR16 0.000 -6.410 5.541 3.487
MSC H381 H H 0.000 -5.967 5.929 4.396
MSC C37 C CR16 0.000 -5.782 4.524 2.791
MSC H371 H H 0.000 -4.847 4.117 3.156
MSC C31 C CH1 0.000 -6.214 -0.607 0.513
MSC H311 H H 0.000 -6.434 -1.034 1.501
MSC O32 O OH1 0.000 -5.500 -1.564 -0.271
MSC H321 H H 0.000 -5.307 -1.188 -1.141
MSC C01 C CH1 0.000 -7.525 -0.248 -0.190
MSC H011 H H 0.000 -8.094 0.457 0.433
MSC O02 O OH1 0.000 -7.238 0.356 -1.453
MSC H021 H H 0.000 -6.738 -0.264 -2.000
MSC C03 C CH1 0.000 -8.350 -1.517 -0.408
MSC H031 H H 0.000 -7.823 -2.182 -1.107
MSC O04 O O2 0.000 -8.533 -2.188 0.840
MSC C05 C CH2 0.000 -8.587 -3.587 0.555
MSC H051 H H 0.000 -7.626 -3.913 0.153
MSC H052 H H 0.000 -9.371 -3.777 -0.181
MSC C06 C CR6 0.000 -8.888 -4.347 1.820
MSC C11 C CR16 0.000 -7.854 -4.791 2.622
MSC H111 H H 0.000 -6.827 -4.597 2.339
MSC C10 C CR16 0.000 -8.132 -5.485 3.786
MSC H101 H H 0.000 -7.322 -5.827 4.418
MSC C09 C CR16 0.000 -9.443 -5.742 4.142
MSC H091 H H 0.000 -9.660 -6.287 5.052
MSC C08 C CR16 0.000 -10.477 -5.301 3.337
MSC H081 H H 0.000 -11.504 -5.503 3.615
MSC C07 C CR16 0.000 -10.200 -4.604 2.176
MSC H071 H H 0.000 -11.010 -4.259 1.546
MSC C12 C C 0.000 -9.695 -1.150 -0.982
MSC O13 O O 0.000 -10.704 -1.352 -0.341
MSC N14 N NH1 0.000 -9.775 -0.597 -2.209
MSC H141 H H 0.000 -8.935 -0.430 -2.744
MSC C15 C CH1 0.000 -11.082 -0.240 -2.767
MSC H151 H H 0.000 -11.841 -0.973 -2.461
MSC C23 C CH1 0.000 -11.007 -0.155 -4.307
MSC H231 H H 0.000 -11.343 -1.096 -4.766
MSC O24 O OH1 0.000 -9.684 0.173 -4.733
MSC H241 H H 0.000 -9.669 0.263 -5.695
MSC C22 C CH2 0.000 -11.989 0.992 -4.628
MSC H221 H H 0.000 -12.995 0.616 -4.823
MSC H222 H H 0.000 -11.650 1.582 -5.482
MSC C21 C CR6 0.000 -12.004 1.859 -3.387
MSC C16 C CR6 0.000 -11.484 1.154 -2.318
MSC C20 C CR16 0.000 -12.439 3.162 -3.207
MSC H201 H H 0.000 -12.846 3.715 -4.044
MSC C19 C CR16 0.000 -12.355 3.758 -1.964
MSC H191 H H 0.000 -12.696 4.776 -1.828
MSC C18 C CR16 0.000 -11.834 3.052 -0.895
MSC H181 H H 0.000 -11.767 3.519 0.080
MSC C17 C CR16 0.000 -11.400 1.753 -1.072
MSC H171 H H 0.000 -10.993 1.201 -0.233
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
MSC F n/a C47 START
MSC C47 F C48 .
MSC C48 C47 C49 .
MSC H481 C48 . .
MSC C49 C48 C50 .
MSC H491 C49 . .
MSC C50 C49 C51 .
MSC H501 C50 . .
MSC C51 C50 C46 .
MSC CL C51 . .
MSC C46 C51 C45 .
MSC C45 C46 N44 .
MSC H451 C45 . .
MSC H452 C45 . .
MSC N44 C45 C42 .
MSC H441 N44 . .
MSC C42 N44 C33 .
MSC O43 C42 . .
MSC C33 C42 C31 .
MSC H331 C33 . .
MSC O34 C33 C35 .
MSC C35 O34 C36 .
MSC H351 C35 . .
MSC H352 C35 . .
MSC C36 C35 C41 .
MSC C41 C36 C40 .
MSC H411 C41 . .
MSC C40 C41 C39 .
MSC H401 C40 . .
MSC C39 C40 C38 .
MSC H391 C39 . .
MSC C38 C39 C37 .
MSC H381 C38 . .
MSC C37 C38 H371 .
MSC H371 C37 . .
MSC C31 C33 C01 .
MSC H311 C31 . .
MSC O32 C31 H321 .
MSC H321 O32 . .
MSC C01 C31 C03 .
MSC H011 C01 . .
MSC O02 C01 H021 .
MSC H021 O02 . .
MSC C03 C01 C12 .
MSC H031 C03 . .
MSC O04 C03 C05 .
MSC C05 O04 C06 .
MSC H051 C05 . .
MSC H052 C05 . .
MSC C06 C05 C11 .
MSC C11 C06 C10 .
MSC H111 C11 . .
MSC C10 C11 C09 .
MSC H101 C10 . .
MSC C09 C10 C08 .
MSC H091 C09 . .
MSC C08 C09 C07 .
MSC H081 C08 . .
MSC C07 C08 H071 .
MSC H071 C07 . .
MSC C12 C03 N14 .
MSC O13 C12 . .
MSC N14 C12 C15 .
MSC H141 N14 . .
MSC C15 N14 C23 .
MSC H151 C15 . .
MSC C23 C15 C22 .
MSC H231 C23 . .
MSC O24 C23 H241 .
MSC H241 O24 . .
MSC C22 C23 C21 .
MSC H221 C22 . .
MSC H222 C22 . .
MSC C21 C22 C20 .
MSC C16 C21 . .
MSC C20 C21 C19 .
MSC H201 C20 . .
MSC C19 C20 C18 .
MSC H191 C19 . .
MSC C18 C19 C17 .
MSC H181 C18 . .
MSC C17 C18 H171 .
MSC H171 C17 . END
MSC C06 C07 . ADD
MSC C15 C16 . ADD
MSC C16 C17 . ADD
MSC C36 C37 . ADD
MSC C46 C47 . 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
MSC O02 C01 single 1.432 0.020
MSC C03 C01 single 1.524 0.020
MSC C01 C31 single 1.524 0.020
MSC H011 C01 single 1.099 0.020
MSC H021 O02 single 0.967 0.020
MSC O04 C03 single 1.426 0.020
MSC C12 C03 single 1.500 0.020
MSC H031 C03 single 1.099 0.020
MSC C05 O04 single 1.426 0.020
MSC C06 C05 single 1.511 0.020
MSC H051 C05 single 1.092 0.020
MSC H052 C05 single 1.092 0.020
MSC C06 C07 double 1.390 0.020
MSC C11 C06 single 1.390 0.020
MSC C07 C08 single 1.390 0.020
MSC H071 C07 single 1.083 0.020
MSC C08 C09 double 1.390 0.020
MSC H081 C08 single 1.083 0.020
MSC C09 C10 single 1.390 0.020
MSC H091 C09 single 1.083 0.020
MSC C10 C11 double 1.390 0.020
MSC H101 C10 single 1.083 0.020
MSC H111 C11 single 1.083 0.020
MSC O13 C12 double 1.220 0.020
MSC N14 C12 single 1.330 0.020
MSC C15 N14 single 1.450 0.020
MSC H141 N14 single 1.010 0.020
MSC C15 C16 single 1.480 0.020
MSC C23 C15 single 1.524 0.020
MSC H151 C15 single 1.099 0.020
MSC C16 C17 double 1.390 0.020
MSC C16 C21 single 1.487 0.020
MSC C17 C18 single 1.390 0.020
MSC H171 C17 single 1.083 0.020
MSC C18 C19 double 1.390 0.020
MSC H181 C18 single 1.083 0.020
MSC C19 C20 single 1.390 0.020
MSC H191 C19 single 1.083 0.020
MSC C20 C21 double 1.390 0.020
MSC H201 C20 single 1.083 0.020
MSC C21 C22 single 1.511 0.020
MSC C22 C23 single 1.524 0.020
MSC H221 C22 single 1.092 0.020
MSC H222 C22 single 1.092 0.020
MSC O24 C23 single 1.432 0.020
MSC H231 C23 single 1.099 0.020
MSC H241 O24 single 0.967 0.020
MSC O32 C31 single 1.432 0.020
MSC C31 C33 single 1.524 0.020
MSC H311 C31 single 1.099 0.020
MSC H321 O32 single 0.967 0.020
MSC O34 C33 single 1.426 0.020
MSC C33 C42 single 1.500 0.020
MSC H331 C33 single 1.099 0.020
MSC C35 O34 single 1.426 0.020
MSC C36 C35 single 1.511 0.020
MSC H351 C35 single 1.092 0.020
MSC H352 C35 single 1.092 0.020
MSC C36 C37 double 1.390 0.020
MSC C41 C36 single 1.390 0.020
MSC C37 C38 single 1.390 0.020
MSC H371 C37 single 1.083 0.020
MSC C38 C39 double 1.390 0.020
MSC H381 C38 single 1.083 0.020
MSC C39 C40 single 1.390 0.020
MSC H391 C39 single 1.083 0.020
MSC C40 C41 double 1.390 0.020
MSC H401 C40 single 1.083 0.020
MSC H411 C41 single 1.083 0.020
MSC O43 C42 double 1.220 0.020
MSC C42 N44 single 1.330 0.020
MSC N44 C45 single 1.450 0.020
MSC H441 N44 single 1.010 0.020
MSC C45 C46 single 1.511 0.020
MSC H451 C45 single 1.092 0.020
MSC H452 C45 single 1.092 0.020
MSC C46 C47 double 1.487 0.020
MSC C46 C51 single 1.487 0.020
MSC C48 C47 single 1.390 0.020
MSC C47 F single 1.345 0.020
MSC C49 C48 double 1.390 0.020
MSC H481 C48 single 1.083 0.020
MSC C50 C49 single 1.390 0.020
MSC H491 C49 single 1.083 0.020
MSC C51 C50 double 1.390 0.020
MSC H501 C50 single 1.083 0.020
MSC CL C51 single 1.795 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
MSC F C47 C48 120.000 3.000
MSC F C47 C46 120.000 3.000
MSC C48 C47 C46 120.000 3.000
MSC C47 C48 H481 120.000 3.000
MSC C47 C48 C49 120.000 3.000
MSC H481 C48 C49 120.000 3.000
MSC C48 C49 H491 120.000 3.000
MSC C48 C49 C50 120.000 3.000
MSC H491 C49 C50 120.000 3.000
MSC C49 C50 H501 120.000 3.000
MSC C49 C50 C51 120.000 3.000
MSC H501 C50 C51 120.000 3.000
MSC C50 C51 CL 120.000 3.000
MSC C50 C51 C46 120.000 3.000
MSC CL C51 C46 120.000 3.000
MSC C51 C46 C45 120.000 3.000
MSC C51 C46 C47 120.000 3.000
MSC C45 C46 C47 120.000 3.000
MSC C46 C45 H451 109.470 3.000
MSC C46 C45 H452 109.470 3.000
MSC C46 C45 N44 109.500 3.000
MSC H451 C45 H452 107.900 3.000
MSC H451 C45 N44 109.470 3.000
MSC H452 C45 N44 109.470 3.000
MSC C45 N44 H441 118.500 3.000
MSC C45 N44 C42 121.500 3.000
MSC H441 N44 C42 120.000 3.000
MSC N44 C42 O43 123.000 3.000
MSC N44 C42 C33 116.500 3.000
MSC O43 C42 C33 120.500 3.000
MSC C42 C33 H331 108.810 3.000
MSC C42 C33 O34 109.470 3.000
MSC C42 C33 C31 109.470 3.000
MSC H331 C33 O34 109.470 3.000
MSC H331 C33 C31 108.340 3.000
MSC O34 C33 C31 109.470 3.000
MSC C33 O34 C35 111.800 3.000
MSC O34 C35 H351 109.470 3.000
MSC O34 C35 H352 109.470 3.000
MSC O34 C35 C36 109.470 3.000
MSC H351 C35 H352 107.900 3.000
MSC H351 C35 C36 109.470 3.000
MSC H352 C35 C36 109.470 3.000
MSC C35 C36 C41 120.000 3.000
MSC C35 C36 C37 120.000 3.000
MSC C41 C36 C37 120.000 3.000
MSC C36 C41 H411 120.000 3.000
MSC C36 C41 C40 120.000 3.000
MSC H411 C41 C40 120.000 3.000
MSC C41 C40 H401 120.000 3.000
MSC C41 C40 C39 120.000 3.000
MSC H401 C40 C39 120.000 3.000
MSC C40 C39 H391 120.000 3.000
MSC C40 C39 C38 120.000 3.000
MSC H391 C39 C38 120.000 3.000
MSC C39 C38 H381 120.000 3.000
MSC C39 C38 C37 120.000 3.000
MSC H381 C38 C37 120.000 3.000
MSC C38 C37 H371 120.000 3.000
MSC C38 C37 C36 120.000 3.000
MSC H371 C37 C36 120.000 3.000
MSC C33 C31 H311 108.340 3.000
MSC C33 C31 O32 109.470 3.000
MSC C33 C31 C01 111.000 3.000
MSC H311 C31 O32 109.470 3.000
MSC H311 C31 C01 108.340 3.000
MSC O32 C31 C01 109.470 3.000
MSC C31 O32 H321 109.470 3.000
MSC C31 C01 H011 108.340 3.000
MSC C31 C01 O02 109.470 3.000
MSC C31 C01 C03 111.000 3.000
MSC H011 C01 O02 109.470 3.000
MSC H011 C01 C03 108.340 3.000
MSC O02 C01 C03 109.470 3.000
MSC C01 O02 H021 109.470 3.000
MSC C01 C03 H031 108.340 3.000
MSC C01 C03 O04 109.470 3.000
MSC C01 C03 C12 109.470 3.000
MSC H031 C03 O04 109.470 3.000
MSC H031 C03 C12 108.810 3.000
MSC O04 C03 C12 109.470 3.000
MSC C03 O04 C05 111.800 3.000
MSC O04 C05 H051 109.470 3.000
MSC O04 C05 H052 109.470 3.000
MSC O04 C05 C06 109.470 3.000
MSC H051 C05 H052 107.900 3.000
MSC H051 C05 C06 109.470 3.000
MSC H052 C05 C06 109.470 3.000
MSC C05 C06 C11 120.000 3.000
MSC C05 C06 C07 120.000 3.000
MSC C11 C06 C07 120.000 3.000
MSC C06 C11 H111 120.000 3.000
MSC C06 C11 C10 120.000 3.000
MSC H111 C11 C10 120.000 3.000
MSC C11 C10 H101 120.000 3.000
MSC C11 C10 C09 120.000 3.000
MSC H101 C10 C09 120.000 3.000
MSC C10 C09 H091 120.000 3.000
MSC C10 C09 C08 120.000 3.000
MSC H091 C09 C08 120.000 3.000
MSC C09 C08 H081 120.000 3.000
MSC C09 C08 C07 120.000 3.000
MSC H081 C08 C07 120.000 3.000
MSC C08 C07 H071 120.000 3.000
MSC C08 C07 C06 120.000 3.000
MSC H071 C07 C06 120.000 3.000
MSC C03 C12 O13 120.500 3.000
MSC C03 C12 N14 116.500 3.000
MSC O13 C12 N14 123.000 3.000
MSC C12 N14 H141 120.000 3.000
MSC C12 N14 C15 121.500 3.000
MSC H141 N14 C15 118.500 3.000
MSC N14 C15 H151 108.550 3.000
MSC N14 C15 C23 110.000 3.000
MSC N14 C15 C16 109.470 3.000
MSC H151 C15 C23 108.340 3.000
MSC H151 C15 C16 109.470 3.000
MSC C23 C15 C16 109.470 3.000
MSC C15 C23 H231 108.340 3.000
MSC C15 C23 O24 109.470 3.000
MSC C15 C23 C22 111.000 3.000
MSC H231 C23 O24 109.470 3.000
MSC H231 C23 C22 108.340 3.000
MSC O24 C23 C22 109.470 3.000
MSC C23 O24 H241 109.470 3.000
MSC C23 C22 H221 109.470 3.000
MSC C23 C22 H222 109.470 3.000
MSC C23 C22 C21 109.470 3.000
MSC H221 C22 H222 107.900 3.000
MSC H221 C22 C21 109.470 3.000
MSC H222 C22 C21 109.470 3.000
MSC C22 C21 C16 120.000 3.000
MSC C22 C21 C20 120.000 3.000
MSC C16 C21 C20 120.000 3.000
MSC C21 C16 C15 120.000 3.000
MSC C21 C16 C17 120.000 3.000
MSC C15 C16 C17 120.000 3.000
MSC C21 C20 H201 120.000 3.000
MSC C21 C20 C19 120.000 3.000
MSC H201 C20 C19 120.000 3.000
MSC C20 C19 H191 120.000 3.000
MSC C20 C19 C18 120.000 3.000
MSC H191 C19 C18 120.000 3.000
MSC C19 C18 H181 120.000 3.000
MSC C19 C18 C17 120.000 3.000
MSC H181 C18 C17 120.000 3.000
MSC C18 C17 H171 120.000 3.000
MSC C18 C17 C16 120.000 3.000
MSC H171 C17 C16 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
MSC CONST_1 F C47 C48 C49 180.000 0.000 0
MSC CONST_2 C47 C48 C49 C50 0.000 0.000 0
MSC CONST_3 C48 C49 C50 C51 0.000 0.000 0
MSC CONST_4 C49 C50 C51 C46 0.000 0.000 0
MSC CONST_5 C50 C51 C46 C45 180.000 0.000 0
MSC CONST_6 C51 C46 C47 F 180.000 0.000 0
MSC var_1 C51 C46 C45 N44 -90.262 20.000 2
MSC var_2 C46 C45 N44 C42 -179.969 20.000 3
MSC CONST_7 C45 N44 C42 C33 180.000 0.000 0
MSC var_3 N44 C42 C33 C31 64.910 20.000 3
MSC var_4 C42 C33 O34 C35 90.728 20.000 1
MSC var_5 C33 O34 C35 C36 -175.305 20.000 1
MSC var_6 O34 C35 C36 C41 -90.321 20.000 2
MSC CONST_8 C35 C36 C37 C38 180.000 0.000 0
MSC CONST_9 C35 C36 C41 C40 180.000 0.000 0
MSC CONST_10 C36 C41 C40 C39 0.000 0.000 0
MSC CONST_11 C41 C40 C39 C38 0.000 0.000 0
MSC CONST_12 C40 C39 C38 C37 0.000 0.000 0
MSC CONST_13 C39 C38 C37 C36 0.000 0.000 0
MSC var_7 C42 C33 C31 C01 174.631 20.000 3
MSC var_8 C33 C31 O32 H321 -60.034 20.000 1
MSC var_9 C33 C31 C01 C03 177.693 20.000 3
MSC var_10 C31 C01 O02 H021 59.966 20.000 1
MSC var_11 C31 C01 C03 C12 174.745 20.000 3
MSC var_12 C01 C03 O04 C05 -147.967 20.000 1
MSC var_13 C03 O04 C05 C06 -175.540 20.000 1
MSC var_14 O04 C05 C06 C11 -90.260 20.000 2
MSC CONST_14 C05 C06 C07 C08 180.000 0.000 0
MSC CONST_15 C05 C06 C11 C10 180.000 0.000 0
MSC CONST_16 C06 C11 C10 C09 0.000 0.000 0
MSC CONST_17 C11 C10 C09 C08 0.000 0.000 0
MSC CONST_18 C10 C09 C08 C07 0.000 0.000 0
MSC CONST_19 C09 C08 C07 C06 0.000 0.000 0
MSC var_15 C01 C03 C12 N14 64.986 20.000 3
MSC CONST_20 C03 C12 N14 C15 180.000 0.000 0
MSC var_16 C12 N14 C15 C23 -158.003 20.000 3
MSC var_17 N14 C15 C16 C21 150.000 20.000 1
MSC var_18 N14 C15 C23 C22 -150.000 20.000 3
MSC var_19 C15 C23 O24 H241 -177.276 20.000 1
MSC var_20 C15 C23 C22 C21 30.000 20.000 3
MSC var_21 C23 C22 C21 C20 150.000 20.000 2
MSC CONST_21 C22 C21 C16 C15 0.000 0.000 0
MSC CONST_22 C21 C16 C17 C18 0.000 0.000 0
MSC CONST_23 C22 C21 C20 C19 180.000 0.000 0
MSC CONST_24 C21 C20 C19 C18 0.000 0.000 0
MSC CONST_25 C20 C19 C18 C17 0.000 0.000 0
MSC CONST_26 C19 C18 C17 C16 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
MSC chir_01 C01 O02 C03 C31 negativ
MSC chir_02 C03 C01 O04 C12 negativ
MSC chir_03 C15 N14 C16 C23 negativ
MSC chir_04 C23 C15 C22 O24 negativ
MSC chir_05 C31 C01 O32 C33 negativ
MSC chir_06 C33 C31 O34 C42 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
MSC plan-1 C06 0.020
MSC plan-1 C05 0.020
MSC plan-1 C07 0.020
MSC plan-1 C11 0.020
MSC plan-1 C08 0.020
MSC plan-1 C09 0.020
MSC plan-1 C10 0.020
MSC plan-1 H071 0.020
MSC plan-1 H081 0.020
MSC plan-1 H091 0.020
MSC plan-1 H101 0.020
MSC plan-1 H111 0.020
MSC plan-2 C12 0.020
MSC plan-2 C03 0.020
MSC plan-2 O13 0.020
MSC plan-2 N14 0.020
MSC plan-2 H141 0.020
MSC plan-3 N14 0.020
MSC plan-3 C12 0.020
MSC plan-3 C15 0.020
MSC plan-3 H141 0.020
MSC plan-4 C16 0.020
MSC plan-4 C15 0.020
MSC plan-4 C17 0.020
MSC plan-4 C21 0.020
MSC plan-4 C18 0.020
MSC plan-4 C19 0.020
MSC plan-4 C20 0.020
MSC plan-4 H171 0.020
MSC plan-4 H181 0.020
MSC plan-4 H191 0.020
MSC plan-4 H201 0.020
MSC plan-4 C22 0.020
MSC plan-5 C36 0.020
MSC plan-5 C35 0.020
MSC plan-5 C37 0.020
MSC plan-5 C41 0.020
MSC plan-5 C38 0.020
MSC plan-5 C39 0.020
MSC plan-5 C40 0.020
MSC plan-5 H371 0.020
MSC plan-5 H381 0.020
MSC plan-5 H391 0.020
MSC plan-5 H401 0.020
MSC plan-5 H411 0.020
MSC plan-6 C42 0.020
MSC plan-6 C33 0.020
MSC plan-6 O43 0.020
MSC plan-6 N44 0.020
MSC plan-6 H441 0.020
MSC plan-7 N44 0.020
MSC plan-7 C42 0.020
MSC plan-7 C45 0.020
MSC plan-7 H441 0.020
MSC plan-8 C46 0.020
MSC plan-8 C45 0.020
MSC plan-8 C47 0.020
MSC plan-8 C51 0.020
MSC plan-8 C48 0.020
MSC plan-8 C49 0.020
MSC plan-8 C50 0.020
MSC plan-8 F 0.020
MSC plan-8 H481 0.020
MSC plan-8 H491 0.020
MSC plan-8 H501 0.020
MSC plan-8 CL 0.020
# ------------------------------------------------------
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