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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
MYP MYP '"4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBO' non-polymer 83 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYP
#
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
MYP O2 O OS 0.000 0.000 0.000 0.000
MYP S1 S ST 0.000 -0.699 1.147 -0.554
MYP O1 O OS 0.000 -0.946 1.218 -1.985
MYP C4 C CR6 0.000 0.241 2.580 -0.107
MYP C5 C CR16 0.000 0.152 3.715 -0.892
MYP HC5 H H 0.000 -0.484 3.727 -1.768
MYP C6 C CR16 0.000 0.892 4.843 -0.540
MYP HC6 H H 0.000 0.833 5.740 -1.145
MYP C1 C CR16 0.000 1.707 4.817 0.592
MYP HC1 H H 0.000 2.282 5.693 0.865
MYP C2 C CR16 0.000 1.783 3.662 1.371
MYP HC2 H H 0.000 2.417 3.642 2.249
MYP C3 C CR16 0.000 1.043 2.533 1.017
MYP HC3 H H 0.000 1.096 1.633 1.616
MYP CM C C1 0.000 -2.173 1.403 0.292
MYP HCM H H 0.000 -2.323 2.278 0.902
MYP CT C C1 0.000 -3.128 0.475 0.164
MYP HCT H H 0.000 -2.927 -0.384 -0.454
MYP C7 C CH1 0.000 -4.469 0.572 0.840
MYP HC7 H H 0.000 -4.489 1.483 1.455
MYP C8 C CH2 0.000 -4.773 -0.636 1.738
MYP HC81 H H 0.000 -4.760 -1.528 1.108
MYP HC82 H H 0.000 -5.774 -0.497 2.151
MYP C9 C CH2 0.000 -3.765 -0.801 2.880
MYP HC91 H H 0.000 -3.769 0.112 3.480
MYP HC92 H H 0.000 -2.773 -0.947 2.448
MYP C10 C CH3 0.000 -4.116 -1.990 3.761
MYP H103 H H 0.000 -3.406 -2.074 4.543
MYP H102 H H 0.000 -5.081 -1.851 4.176
MYP H101 H H 0.000 -4.107 -2.876 3.181
MYP N1 N NH1 0.000 -5.468 0.690 -0.197
MYP HN1 H H 0.000 -5.296 0.235 -1.082
MYP C11 C C 0.000 -6.653 1.395 -0.037
MYP O3 O O 0.000 -6.985 1.991 0.985
MYP C12 C CH1 0.000 -7.543 1.304 -1.271
MYP H112 H H 0.000 -7.297 0.386 -1.822
MYP C13 C CH2 0.000 -7.311 2.513 -2.186
MYP H131 H H 0.000 -7.196 3.394 -1.551
MYP H132 H H 0.000 -8.197 2.631 -2.813
MYP C14 C CR6 0.000 -6.091 2.357 -3.059
MYP C19 C CR16 0.000 -6.219 1.770 -4.308
MYP H19 H H 0.000 -7.186 1.426 -4.653
MYP C18 C CR16 0.000 -5.091 1.626 -5.116
MYP H18 H H 0.000 -5.179 1.169 -6.093
MYP C17 C CR16 0.000 -3.848 2.072 -4.664
MYP H17 H H 0.000 -2.972 1.960 -5.291
MYP C16 C CR16 0.000 -3.734 2.661 -3.405
MYP H16 H H 0.000 -2.769 3.007 -3.054
MYP C15 C CR16 0.000 -4.862 2.804 -2.597
MYP H15 H H 0.000 -4.780 3.261 -1.619
MYP N2 N NH1 0.000 -8.911 1.225 -0.807
MYP HN2 H H 0.000 -9.170 1.715 0.037
MYP C20 C C 0.000 -9.878 0.495 -1.486
MYP O4 O O 0.000 -9.614 -0.123 -2.523
MYP N3 N N 0.000 -11.163 0.514 -0.921
MYP C25 C CH2 0.000 -11.572 1.208 0.310
MYP H251 H H 0.000 -10.714 1.746 0.717
MYP H252 H H 0.000 -11.917 0.470 1.037
MYP C24 C CH2 0.000 -12.699 2.194 0.011
MYP H241 H H 0.000 -12.310 2.982 -0.639
MYP H242 H H 0.000 -13.037 2.634 0.951
MYP C23 C CH1 0.000 -13.874 1.493 -0.680
MYP H231 H H 0.000 -14.305 0.773 0.030
MYP C22 C CH2 0.000 -13.402 0.718 -1.916
MYP H221 H H 0.000 -13.076 1.435 -2.671
MYP H222 H H 0.000 -14.243 0.139 -2.304
MYP C21 C CH2 0.000 -12.249 -0.224 -1.573
MYP H212 H H 0.000 -11.878 -0.681 -2.493
MYP H211 H H 0.000 -12.614 -1.004 -0.902
MYP N4 N NT 0.000 -14.914 2.457 -1.034
MYP C26 C CH2 0.000 -16.055 1.783 -1.670
MYP H261 H H 0.000 -16.466 1.042 -0.981
MYP H262 H H 0.000 -15.716 1.283 -2.580
MYP C27 C CH2 0.000 -17.131 2.807 -2.020
MYP H271 H H 0.000 -17.984 2.289 -2.465
MYP H272 H H 0.000 -16.724 3.519 -2.741
MYP O5 O O2 0.000 -17.554 3.504 -0.848
MYP C28 C CH2 0.000 -16.458 4.188 -0.240
MYP H281 H H 0.000 -16.815 4.709 0.651
MYP H282 H H 0.000 -16.056 4.915 -0.949
MYP C29 C CH2 0.000 -15.365 3.198 0.152
MYP H292 H H 0.000 -15.761 2.499 0.891
MYP H291 H H 0.000 -14.523 3.744 0.583
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
MYP O2 n/a S1 START
MYP S1 O2 CM .
MYP O1 S1 . .
MYP C4 S1 C5 .
MYP C5 C4 C6 .
MYP HC5 C5 . .
MYP C6 C5 C1 .
MYP HC6 C6 . .
MYP C1 C6 C2 .
MYP HC1 C1 . .
MYP C2 C1 C3 .
MYP HC2 C2 . .
MYP C3 C2 HC3 .
MYP HC3 C3 . .
MYP CM S1 CT .
MYP HCM CM . .
MYP CT CM C7 .
MYP HCT CT . .
MYP C7 CT N1 .
MYP HC7 C7 . .
MYP C8 C7 C9 .
MYP HC81 C8 . .
MYP HC82 C8 . .
MYP C9 C8 C10 .
MYP HC91 C9 . .
MYP HC92 C9 . .
MYP C10 C9 H101 .
MYP H103 C10 . .
MYP H102 C10 . .
MYP H101 C10 . .
MYP N1 C7 C11 .
MYP HN1 N1 . .
MYP C11 N1 C12 .
MYP O3 C11 . .
MYP C12 C11 N2 .
MYP H112 C12 . .
MYP C13 C12 C14 .
MYP H131 C13 . .
MYP H132 C13 . .
MYP C14 C13 C19 .
MYP C19 C14 C18 .
MYP H19 C19 . .
MYP C18 C19 C17 .
MYP H18 C18 . .
MYP C17 C18 C16 .
MYP H17 C17 . .
MYP C16 C17 C15 .
MYP H16 C16 . .
MYP C15 C16 H15 .
MYP H15 C15 . .
MYP N2 C12 C20 .
MYP HN2 N2 . .
MYP C20 N2 N3 .
MYP O4 C20 . .
MYP N3 C20 C25 .
MYP C25 N3 C24 .
MYP H251 C25 . .
MYP H252 C25 . .
MYP C24 C25 C23 .
MYP H241 C24 . .
MYP H242 C24 . .
MYP C23 C24 N4 .
MYP H231 C23 . .
MYP C22 C23 C21 .
MYP H221 C22 . .
MYP H222 C22 . .
MYP C21 C22 H211 .
MYP H212 C21 . .
MYP H211 C21 . .
MYP N4 C23 C26 .
MYP C26 N4 C27 .
MYP H261 C26 . .
MYP H262 C26 . .
MYP C27 C26 O5 .
MYP H271 C27 . .
MYP H272 C27 . .
MYP O5 C27 C28 .
MYP C28 O5 C29 .
MYP H281 C28 . .
MYP H282 C28 . .
MYP C29 C28 H291 .
MYP H292 C29 . .
MYP H291 C29 . END
MYP N3 C21 . ADD
MYP N4 C29 . ADD
MYP C14 C15 . ADD
MYP C4 C3 . 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
MYP N3 C21 single 1.455 0.020
MYP C25 N3 single 1.455 0.020
MYP N3 C20 single 1.330 0.020
MYP C22 C23 single 1.524 0.020
MYP C23 C24 single 1.524 0.020
MYP N4 C23 single 1.469 0.020
MYP H231 C23 single 1.099 0.020
MYP C21 C22 single 1.524 0.020
MYP H211 C21 single 1.092 0.020
MYP H212 C21 single 1.092 0.020
MYP H221 C22 single 1.092 0.020
MYP H222 C22 single 1.092 0.020
MYP C24 C25 single 1.524 0.020
MYP H251 C25 single 1.092 0.020
MYP H252 C25 single 1.092 0.020
MYP H241 C24 single 1.092 0.020
MYP H242 C24 single 1.092 0.020
MYP O4 C20 double 1.220 0.020
MYP C20 N2 single 1.330 0.020
MYP N4 C29 single 1.469 0.020
MYP C26 N4 single 1.469 0.020
MYP C29 C28 single 1.524 0.020
MYP H291 C29 single 1.092 0.020
MYP H292 C29 single 1.092 0.020
MYP C28 O5 single 1.426 0.020
MYP H281 C28 single 1.092 0.020
MYP H282 C28 single 1.092 0.020
MYP C27 C26 single 1.524 0.020
MYP H261 C26 single 1.092 0.020
MYP H262 C26 single 1.092 0.020
MYP O5 C27 single 1.426 0.020
MYP H271 C27 single 1.092 0.020
MYP H272 C27 single 1.092 0.020
MYP N2 C12 single 1.450 0.020
MYP HN2 N2 single 1.010 0.020
MYP C13 C12 single 1.524 0.020
MYP C12 C11 single 1.500 0.020
MYP H112 C12 single 1.099 0.020
MYP C14 C13 single 1.511 0.020
MYP H131 C13 single 1.092 0.020
MYP H132 C13 single 1.092 0.020
MYP C14 C15 double 1.390 0.020
MYP C19 C14 single 1.390 0.020
MYP C15 C16 single 1.390 0.020
MYP H15 C15 single 1.083 0.020
MYP C18 C19 double 1.390 0.020
MYP H19 C19 single 1.083 0.020
MYP C16 C17 double 1.390 0.020
MYP H16 C16 single 1.083 0.020
MYP C17 C18 single 1.390 0.020
MYP H18 C18 single 1.083 0.020
MYP H17 C17 single 1.083 0.020
MYP O3 C11 double 1.220 0.020
MYP C11 N1 single 1.330 0.020
MYP N1 C7 single 1.450 0.020
MYP HN1 N1 single 1.010 0.020
MYP C8 C7 single 1.524 0.020
MYP C7 CT single 1.510 0.020
MYP HC7 C7 single 1.099 0.020
MYP C9 C8 single 1.524 0.020
MYP HC81 C8 single 1.092 0.020
MYP HC82 C8 single 1.092 0.020
MYP C10 C9 single 1.513 0.020
MYP H101 C10 single 1.059 0.020
MYP H102 C10 single 1.059 0.020
MYP H103 C10 single 1.059 0.020
MYP HC91 C9 single 1.092 0.020
MYP HC92 C9 single 1.092 0.020
MYP CT CM double 1.330 0.020
MYP CM S1 single 1.565 0.020
MYP HCM CM single 1.077 0.020
MYP HCT CT single 1.077 0.020
MYP C4 C3 double 1.390 0.020
MYP C5 C4 single 1.390 0.020
MYP C4 S1 single 1.595 0.020
MYP C2 C1 double 1.390 0.020
MYP C1 C6 single 1.390 0.020
MYP HC1 C1 single 1.083 0.020
MYP C3 C2 single 1.390 0.020
MYP HC2 C2 single 1.083 0.020
MYP HC3 C3 single 1.083 0.020
MYP C6 C5 double 1.390 0.020
MYP HC5 C5 single 1.083 0.020
MYP HC6 C6 single 1.083 0.020
MYP O1 S1 double 1.436 0.020
MYP S1 O2 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
MYP O2 S1 O1 109.500 3.000
MYP O2 S1 C4 109.500 3.000
MYP O2 S1 CM 109.500 3.000
MYP O1 S1 C4 109.500 3.000
MYP O1 S1 CM 109.500 3.000
MYP C4 S1 CM 109.500 3.000
MYP S1 C4 C5 120.000 3.000
MYP S1 C4 C3 120.000 3.000
MYP C5 C4 C3 120.000 3.000
MYP C4 C5 HC5 120.000 3.000
MYP C4 C5 C6 120.000 3.000
MYP HC5 C5 C6 120.000 3.000
MYP C5 C6 HC6 120.000 3.000
MYP C5 C6 C1 120.000 3.000
MYP HC6 C6 C1 120.000 3.000
MYP C6 C1 HC1 120.000 3.000
MYP C6 C1 C2 120.000 3.000
MYP HC1 C1 C2 120.000 3.000
MYP C1 C2 HC2 120.000 3.000
MYP C1 C2 C3 120.000 3.000
MYP HC2 C2 C3 120.000 3.000
MYP C2 C3 HC3 120.000 3.000
MYP C2 C3 C4 120.000 3.000
MYP HC3 C3 C4 120.000 3.000
MYP S1 CM HCM 120.000 3.000
MYP S1 CM CT 120.000 3.000
MYP HCM CM CT 120.000 3.000
MYP CM CT HCT 120.000 3.000
MYP CM CT C7 120.000 3.000
MYP HCT CT C7 120.000 3.000
MYP CT C7 HC7 108.810 3.000
MYP CT C7 C8 109.470 3.000
MYP CT C7 N1 111.600 3.000
MYP HC7 C7 C8 108.340 3.000
MYP HC7 C7 N1 108.550 3.000
MYP C8 C7 N1 110.000 3.000
MYP C7 C8 HC81 109.470 3.000
MYP C7 C8 HC82 109.470 3.000
MYP C7 C8 C9 111.000 3.000
MYP HC81 C8 HC82 107.900 3.000
MYP HC81 C8 C9 109.470 3.000
MYP HC82 C8 C9 109.470 3.000
MYP C8 C9 HC91 109.470 3.000
MYP C8 C9 HC92 109.470 3.000
MYP C8 C9 C10 111.000 3.000
MYP HC91 C9 HC92 107.900 3.000
MYP HC91 C9 C10 109.470 3.000
MYP HC92 C9 C10 109.470 3.000
MYP C9 C10 H103 109.470 3.000
MYP C9 C10 H102 109.470 3.000
MYP C9 C10 H101 109.470 3.000
MYP H103 C10 H102 109.470 3.000
MYP H103 C10 H101 109.470 3.000
MYP H102 C10 H101 109.470 3.000
MYP C7 N1 HN1 118.500 3.000
MYP C7 N1 C11 121.500 3.000
MYP HN1 N1 C11 120.000 3.000
MYP N1 C11 O3 123.000 3.000
MYP N1 C11 C12 116.500 3.000
MYP O3 C11 C12 120.500 3.000
MYP C11 C12 H112 108.810 3.000
MYP C11 C12 C13 109.470 3.000
MYP C11 C12 N2 111.600 3.000
MYP H112 C12 C13 108.340 3.000
MYP H112 C12 N2 108.550 3.000
MYP C13 C12 N2 110.000 3.000
MYP C12 C13 H131 109.470 3.000
MYP C12 C13 H132 109.470 3.000
MYP C12 C13 C14 109.470 3.000
MYP H131 C13 H132 107.900 3.000
MYP H131 C13 C14 109.470 3.000
MYP H132 C13 C14 109.470 3.000
MYP C13 C14 C19 120.000 3.000
MYP C13 C14 C15 120.000 3.000
MYP C19 C14 C15 120.000 3.000
MYP C14 C19 H19 120.000 3.000
MYP C14 C19 C18 120.000 3.000
MYP H19 C19 C18 120.000 3.000
MYP C19 C18 H18 120.000 3.000
MYP C19 C18 C17 120.000 3.000
MYP H18 C18 C17 120.000 3.000
MYP C18 C17 H17 120.000 3.000
MYP C18 C17 C16 120.000 3.000
MYP H17 C17 C16 120.000 3.000
MYP C17 C16 H16 120.000 3.000
MYP C17 C16 C15 120.000 3.000
MYP H16 C16 C15 120.000 3.000
MYP C16 C15 H15 120.000 3.000
MYP C16 C15 C14 120.000 3.000
MYP H15 C15 C14 120.000 3.000
MYP C12 N2 HN2 118.500 3.000
MYP C12 N2 C20 121.500 3.000
MYP HN2 N2 C20 120.000 3.000
MYP N2 C20 O4 123.000 3.000
MYP N2 C20 N3 120.000 3.000
MYP O4 C20 N3 123.000 3.000
MYP C20 N3 C25 127.000 3.000
MYP C20 N3 C21 127.000 3.000
MYP C25 N3 C21 120.000 3.000
MYP N3 C25 H251 109.470 3.000
MYP N3 C25 H252 109.470 3.000
MYP N3 C25 C24 105.000 3.000
MYP H251 C25 H252 107.900 3.000
MYP H251 C25 C24 109.470 3.000
MYP H252 C25 C24 109.470 3.000
MYP C25 C24 H241 109.470 3.000
MYP C25 C24 H242 109.470 3.000
MYP C25 C24 C23 111.000 3.000
MYP H241 C24 H242 107.900 3.000
MYP H241 C24 C23 109.470 3.000
MYP H242 C24 C23 109.470 3.000
MYP C24 C23 H231 108.340 3.000
MYP C24 C23 C22 109.470 3.000
MYP C24 C23 N4 109.500 3.000
MYP H231 C23 C22 108.340 3.000
MYP H231 C23 N4 109.500 3.000
MYP C22 C23 N4 109.500 3.000
MYP C23 C22 H221 109.470 3.000
MYP C23 C22 H222 109.470 3.000
MYP C23 C22 C21 111.000 3.000
MYP H221 C22 H222 107.900 3.000
MYP H221 C22 C21 109.470 3.000
MYP H222 C22 C21 109.470 3.000
MYP C22 C21 H212 109.470 3.000
MYP C22 C21 H211 109.470 3.000
MYP C22 C21 N3 105.000 3.000
MYP H212 C21 H211 107.900 3.000
MYP H212 C21 N3 109.470 3.000
MYP H211 C21 N3 109.470 3.000
MYP C23 N4 C26 109.470 3.000
MYP C23 N4 C29 109.470 3.000
MYP C26 N4 C29 109.470 3.000
MYP N4 C26 H261 109.470 3.000
MYP N4 C26 H262 109.470 3.000
MYP N4 C26 C27 109.470 3.000
MYP H261 C26 H262 107.900 3.000
MYP H261 C26 C27 109.470 3.000
MYP H262 C26 C27 109.470 3.000
MYP C26 C27 H271 109.470 3.000
MYP C26 C27 H272 109.470 3.000
MYP C26 C27 O5 109.470 3.000
MYP H271 C27 H272 107.900 3.000
MYP H271 C27 O5 109.470 3.000
MYP H272 C27 O5 109.470 3.000
MYP C27 O5 C28 111.800 3.000
MYP O5 C28 H281 109.470 3.000
MYP O5 C28 H282 109.470 3.000
MYP O5 C28 C29 109.470 3.000
MYP H281 C28 H282 107.900 3.000
MYP H281 C28 C29 109.470 3.000
MYP H282 C28 C29 109.470 3.000
MYP C28 C29 H292 109.470 3.000
MYP C28 C29 H291 109.470 3.000
MYP C28 C29 N4 109.470 3.000
MYP H292 C29 H291 107.900 3.000
MYP H292 C29 N4 109.470 3.000
MYP H291 C29 N4 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
MYP var_1 O2 S1 C4 C5 154.556 20.000 1
MYP CONST_1 S1 C4 C3 C2 180.000 0.000 0
MYP CONST_2 S1 C4 C5 C6 180.000 0.000 0
MYP CONST_3 C4 C5 C6 C1 0.000 0.000 0
MYP CONST_4 C5 C6 C1 C2 0.000 0.000 0
MYP CONST_5 C6 C1 C2 C3 0.000 0.000 0
MYP CONST_6 C1 C2 C3 C4 0.000 0.000 0
MYP var_2 O2 S1 CM CT -66.966 20.000 1
MYP CONST_7 S1 CM CT C7 -179.668 0.000 0
MYP var_3 CM CT C7 N1 115.365 20.000 1
MYP var_4 CT C7 C8 C9 61.149 20.000 3
MYP var_5 C7 C8 C9 C10 178.868 20.000 3
MYP var_6 C8 C9 C10 H101 60.335 20.000 3
MYP var_7 CT C7 N1 C11 -148.594 20.000 3
MYP CONST_8 C7 N1 C11 C12 180.000 0.000 0
MYP var_8 N1 C11 C12 N2 142.763 20.000 3
MYP var_9 C11 C12 C13 C14 81.272 20.000 3
MYP var_10 C12 C13 C14 C19 89.976 20.000 2
MYP CONST_9 C13 C14 C15 C16 180.000 0.000 0
MYP CONST_10 C13 C14 C19 C18 180.000 0.000 0
MYP CONST_11 C14 C19 C18 C17 0.000 0.000 0
MYP CONST_12 C19 C18 C17 C16 0.000 0.000 0
MYP CONST_13 C18 C17 C16 C15 0.000 0.000 0
MYP CONST_14 C17 C16 C15 C14 0.000 0.000 0
MYP var_11 C11 C12 N2 C20 -146.719 20.000 3
MYP CONST_15 C12 N2 C20 N3 180.000 0.000 0
MYP CONST_16 N2 C20 N3 C25 0.000 0.000 0
MYP var_12 C20 N3 C21 C22 -120.000 20.000 1
MYP var_13 C20 N3 C25 C24 120.000 20.000 1
MYP var_14 N3 C25 C24 C23 60.000 20.000 3
MYP var_15 C25 C24 C23 N4 180.000 20.000 3
MYP var_16 C24 C23 C22 C21 60.000 20.000 3
MYP var_17 C23 C22 C21 N3 -60.000 20.000 3
MYP var_18 C24 C23 N4 C26 -178.794 20.000 1
MYP var_19 C23 N4 C29 C28 180.000 20.000 1
MYP var_20 C23 N4 C26 C27 180.000 20.000 1
MYP var_21 N4 C26 C27 O5 -60.000 20.000 3
MYP var_22 C26 C27 O5 C28 60.000 20.000 1
MYP var_23 C27 O5 C28 C29 -60.000 20.000 1
MYP var_24 O5 C28 C29 N4 60.000 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
MYP chir_01 C23 C22 C24 N4 negativ
MYP chir_02 N4 C23 C29 C26 positiv
MYP chir_03 C12 N2 C13 C11 negativ
MYP chir_04 C7 N1 C8 CT negativ
MYP chir_05 S1 CM C4 O1 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
MYP plan-1 N3 0.020
MYP plan-1 C21 0.020
MYP plan-1 C25 0.020
MYP plan-1 C20 0.020
MYP plan-2 C20 0.020
MYP plan-2 N3 0.020
MYP plan-2 O4 0.020
MYP plan-2 N2 0.020
MYP plan-2 HN2 0.020
MYP plan-3 N2 0.020
MYP plan-3 C20 0.020
MYP plan-3 C12 0.020
MYP plan-3 HN2 0.020
MYP plan-4 C14 0.020
MYP plan-4 C13 0.020
MYP plan-4 C15 0.020
MYP plan-4 C19 0.020
MYP plan-4 C16 0.020
MYP plan-4 C18 0.020
MYP plan-4 C17 0.020
MYP plan-4 H15 0.020
MYP plan-4 H19 0.020
MYP plan-4 H16 0.020
MYP plan-4 H18 0.020
MYP plan-4 H17 0.020
MYP plan-5 C11 0.020
MYP plan-5 C12 0.020
MYP plan-5 O3 0.020
MYP plan-5 N1 0.020
MYP plan-5 HN1 0.020
MYP plan-6 N1 0.020
MYP plan-6 C11 0.020
MYP plan-6 C7 0.020
MYP plan-6 HN1 0.020
MYP plan-7 CM 0.020
MYP plan-7 CT 0.020
MYP plan-7 S1 0.020
MYP plan-7 HCM 0.020
MYP plan-7 C7 0.020
MYP plan-7 HCT 0.020
MYP plan-8 C4 0.020
MYP plan-8 C3 0.020
MYP plan-8 C5 0.020
MYP plan-8 S1 0.020
MYP plan-8 C1 0.020
MYP plan-8 C2 0.020
MYP plan-8 C6 0.020
MYP plan-8 HC1 0.020
MYP plan-8 HC2 0.020
MYP plan-8 HC3 0.020
MYP plan-8 HC5 0.020
MYP plan-8 HC6 0.020
# ------------------------------------------------------
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