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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
232 232 '1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]' non-polymer 113 57 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_232
#
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
232 "CI'" C CH3 0.000 0.000 0.000 0.000
232 H184 H H 0.000 0.678 0.488 -0.651
232 H185 H H 0.000 0.537 -0.448 0.796
232 H186 H H 0.000 -0.526 -0.748 -0.535
232 "OA'" O O2 0.000 -0.927 0.952 0.526
232 "CA'" C CR6 0.000 -0.197 1.881 1.198
232 "C9'" C CR16 0.000 1.188 1.765 1.258
232 "H9'" H H 0.000 1.679 0.934 0.768
232 "CB'" C CR16 0.000 -0.832 2.939 1.821
232 "H11'" H H 0.000 -1.910 3.029 1.774
232 "CF'" C CR56 0.000 -0.079 3.891 2.509
232 "CE'" C CR56 0.000 1.319 3.771 2.569
232 "C8'" C CR16 0.000 1.941 2.700 1.936
232 "H8'" H H 0.000 3.019 2.600 1.975
232 "N7'" N NR15 0.000 1.812 4.834 3.304
232 "H7'" H H 0.000 2.818 4.999 3.508
232 "CG'" C CR56 0.000 -0.424 5.104 3.261
232 "CD'" C CR56 0.000 0.775 5.646 3.727
232 "C6'" C CR16 0.000 0.760 6.823 4.488
232 "H6'" H H 0.000 1.697 7.232 4.844
232 "CH'" C CR66 0.000 -1.675 5.778 3.576
232 "C1'" C CR16 0.000 -2.917 5.296 3.149
232 "H1'" H H 0.000 -2.974 4.385 2.565
232 "CC'" C CR66 0.000 -1.633 6.968 4.348
232 "C5'" C CR16 0.000 -0.396 7.464 4.789
232 "H5'" H H 0.000 -0.365 8.372 5.379
232 "C4'" C CR16 0.000 -2.849 7.608 4.644
232 "H4'" H H 0.000 -2.865 8.518 5.230
232 "C3'" C CR16 0.000 -4.006 7.061 4.178
232 "H3'" H H 0.000 -4.946 7.549 4.403
232 "N2'" N NR6 1.000 -4.015 5.948 3.459
232 "CJ'" C CH2 0.000 -5.300 5.422 2.993
232 H193 H H 0.000 -6.083 5.690 3.706
232 H194 H H 0.000 -5.240 4.334 2.913
232 "CK'" C CH2 0.000 -5.630 6.019 1.623
232 H203 H H 0.000 -4.847 5.750 0.912
232 H204 H H 0.000 -5.689 7.106 1.705
232 "NL'" N NT 0.000 -6.919 5.492 1.157
232 "CQ'" C CH2 0.000 -6.675 4.115 0.711
232 H263 H H 0.000 -6.296 3.527 1.549
232 H264 H H 0.000 -5.935 4.122 -0.091
232 "CP'" C CH2 0.000 -7.978 3.497 0.201
232 H253 H H 0.000 -8.726 3.513 0.996
232 H254 H H 0.000 -7.797 2.466 -0.107
232 "CO'" C CH1 0.000 -8.486 4.307 -0.996
232 "H24'" H H 0.000 -7.769 4.229 -1.825
232 "CN'" C CH2 0.000 -8.629 5.775 -0.576
232 H233 H H 0.000 -9.397 5.861 0.196
232 H234 H H 0.000 -8.915 6.376 -1.441
232 "CM'" C CH2 0.000 -7.292 6.273 -0.026
232 H224 H H 0.000 -7.385 7.327 0.247
232 H223 H H 0.000 -6.523 6.164 -0.794
232 "CR'" C CH2 0.000 -9.846 3.767 -1.441
232 H273 H H 0.000 -10.252 4.407 -2.227
232 H274 H H 0.000 -10.530 3.759 -0.590
232 C28 C CH2 0.000 -9.678 2.343 -1.975
232 H281 H H 0.000 -9.271 1.704 -1.188
232 H282 H H 0.000 -8.992 2.352 -2.825
232 C27 C CH2 0.000 -11.038 1.802 -2.421
232 H271 H H 0.000 -11.443 2.442 -3.208
232 H272 H H 0.000 -11.723 1.795 -1.571
232 C24 C CH1 0.000 -10.870 0.378 -2.955
232 H24 H H 0.000 -10.111 0.370 -3.749
232 C23 C CH2 0.000 -12.206 -0.120 -3.516
232 H231 H H 0.000 -12.489 0.486 -4.379
232 H232 H H 0.000 -12.978 -0.041 -2.748
232 C22 C CH2 0.000 -12.058 -1.581 -3.944
232 H222 H H 0.000 -11.270 -1.659 -4.695
232 H221 H H 0.000 -13.001 -1.930 -4.370
232 C25 C CH2 0.000 -10.432 -0.549 -1.817
232 H251 H H 0.000 -11.148 -0.482 -0.995
232 H252 H H 0.000 -9.444 -0.250 -1.462
232 C26 C CH2 0.000 -10.378 -1.988 -2.332
232 H261 H H 0.000 -10.040 -2.647 -1.529
232 H262 H H 0.000 -9.677 -2.046 -3.168
232 N21 N NT 0.000 -11.711 -2.405 -2.781
232 C20 C CH2 0.000 -11.580 -3.786 -3.266
232 H201 H H 0.000 -10.844 -3.819 -4.073
232 H202 H H 0.000 -12.545 -4.132 -3.641
232 C19 C CH2 0.000 -11.123 -4.689 -2.118
232 H191 H H 0.000 -11.807 -4.579 -1.274
232 H192 H H 0.000 -10.115 -4.402 -1.809
232 N2 N NR6 1.000 -11.118 -6.084 -2.567
232 C3 C CR16 0.000 -10.013 -6.573 -3.109
232 H3 H H 0.000 -9.146 -5.931 -3.207
232 C4 C CR16 0.000 -9.936 -7.861 -3.548
232 H4 H H 0.000 -9.022 -8.241 -3.988
232 C12 C CR66 0.000 -11.066 -8.687 -3.418
232 C5 C CR16 0.000 -11.071 -10.025 -3.844
232 H5 H H 0.000 -10.180 -10.447 -4.291
232 C17 C CR66 0.000 -12.234 -8.133 -2.833
232 C1 C CR16 0.000 -12.210 -6.798 -2.415
232 H1 H H 0.000 -13.091 -6.354 -1.966
232 C16 C CR56 0.000 -13.412 -8.975 -2.691
232 C13 C CR56 0.000 -13.358 -10.299 -3.133
232 C6 C CR16 0.000 -12.179 -10.796 -3.704
232 H6 H H 0.000 -12.151 -11.824 -4.043
232 C15 C CR56 0.000 -14.762 -8.761 -2.151
232 C14 C CR56 0.000 -15.446 -9.979 -2.302
232 C8 C CR16 0.000 -16.766 -10.076 -1.872
232 H8 H H 0.000 -17.303 -11.011 -1.983
232 N7 N NR15 0.000 -14.587 -10.887 -2.892
232 H7 H H 0.000 -14.830 -11.872 -3.123
232 C11 C CR16 0.000 -15.406 -7.663 -1.582
232 H11 H H 0.000 -14.883 -6.721 -1.474
232 C10 C CR6 0.000 -16.714 -7.782 -1.156
232 C9 C CR16 0.000 -17.392 -8.988 -1.306
232 H9 H H 0.000 -18.420 -9.071 -0.975
232 O10 O O2 0.000 -17.345 -6.715 -0.594
232 C18 C CH3 0.000 -18.669 -7.143 -0.268
232 H183 H H 0.000 -19.168 -7.452 -1.150
232 H182 H H 0.000 -18.621 -7.952 0.413
232 H181 H H 0.000 -19.200 -6.340 0.174
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
232 "CI'" n/a "OA'" START
232 H184 "CI'" . .
232 H185 "CI'" . .
232 H186 "CI'" . .
232 "OA'" "CI'" "CA'" .
232 "CA'" "OA'" "CB'" .
232 "C9'" "CA'" "H9'" .
232 "H9'" "C9'" . .
232 "CB'" "CA'" "CF'" .
232 "H11'" "CB'" . .
232 "CF'" "CB'" "CG'" .
232 "CE'" "CF'" "N7'" .
232 "C8'" "CE'" "H8'" .
232 "H8'" "C8'" . .
232 "N7'" "CE'" "H7'" .
232 "H7'" "N7'" . .
232 "CG'" "CF'" "CH'" .
232 "CD'" "CG'" "C6'" .
232 "C6'" "CD'" "H6'" .
232 "H6'" "C6'" . .
232 "CH'" "CG'" "CC'" .
232 "C1'" "CH'" "H1'" .
232 "H1'" "C1'" . .
232 "CC'" "CH'" "C4'" .
232 "C5'" "CC'" "H5'" .
232 "H5'" "C5'" . .
232 "C4'" "CC'" "C3'" .
232 "H4'" "C4'" . .
232 "C3'" "C4'" "N2'" .
232 "H3'" "C3'" . .
232 "N2'" "C3'" "CJ'" .
232 "CJ'" "N2'" "CK'" .
232 H193 "CJ'" . .
232 H194 "CJ'" . .
232 "CK'" "CJ'" "NL'" .
232 H203 "CK'" . .
232 H204 "CK'" . .
232 "NL'" "CK'" "CQ'" .
232 "CQ'" "NL'" "CP'" .
232 H263 "CQ'" . .
232 H264 "CQ'" . .
232 "CP'" "CQ'" "CO'" .
232 H253 "CP'" . .
232 H254 "CP'" . .
232 "CO'" "CP'" "CR'" .
232 "H24'" "CO'" . .
232 "CN'" "CO'" "CM'" .
232 H233 "CN'" . .
232 H234 "CN'" . .
232 "CM'" "CN'" H223 .
232 H224 "CM'" . .
232 H223 "CM'" . .
232 "CR'" "CO'" C28 .
232 H273 "CR'" . .
232 H274 "CR'" . .
232 C28 "CR'" C27 .
232 H281 C28 . .
232 H282 C28 . .
232 C27 C28 C24 .
232 H271 C27 . .
232 H272 C27 . .
232 C24 C27 C25 .
232 H24 C24 . .
232 C23 C24 C22 .
232 H231 C23 . .
232 H232 C23 . .
232 C22 C23 H221 .
232 H222 C22 . .
232 H221 C22 . .
232 C25 C24 C26 .
232 H251 C25 . .
232 H252 C25 . .
232 C26 C25 N21 .
232 H261 C26 . .
232 H262 C26 . .
232 N21 C26 C20 .
232 C20 N21 C19 .
232 H201 C20 . .
232 H202 C20 . .
232 C19 C20 N2 .
232 H191 C19 . .
232 H192 C19 . .
232 N2 C19 C3 .
232 C3 N2 C4 .
232 H3 C3 . .
232 C4 C3 C12 .
232 H4 C4 . .
232 C12 C4 C17 .
232 C5 C12 H5 .
232 H5 C5 . .
232 C17 C12 C16 .
232 C1 C17 H1 .
232 H1 C1 . .
232 C16 C17 C15 .
232 C13 C16 C6 .
232 C6 C13 H6 .
232 H6 C6 . .
232 C15 C16 C11 .
232 C14 C15 N7 .
232 C8 C14 H8 .
232 H8 C8 . .
232 N7 C14 H7 .
232 H7 N7 . .
232 C11 C15 C10 .
232 H11 C11 . .
232 C10 C11 O10 .
232 C9 C10 H9 .
232 H9 C9 . .
232 O10 C10 C18 .
232 C18 O10 H181 .
232 H183 C18 . .
232 H182 C18 . .
232 H181 C18 . END
232 C1 N2 . ADD
232 C5 C6 . ADD
232 N7 C13 . ADD
232 C8 C9 . ADD
232 N21 C22 . ADD
232 "C1'" "N2'" . ADD
232 "C5'" "C6'" . ADD
232 "N7'" "CD'" . ADD
232 "C8'" "C9'" . ADD
232 "NL'" "CM'" . 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
232 C1 N2 double 1.337 0.020
232 C1 C17 single 1.390 0.020
232 H1 C1 single 1.083 0.020
232 C3 N2 single 1.337 0.020
232 N2 C19 single 1.465 0.020
232 C4 C3 double 1.390 0.020
232 H3 C3 single 1.083 0.020
232 C12 C4 single 1.390 0.020
232 H4 C4 single 1.083 0.020
232 C5 C6 double 1.390 0.020
232 C5 C12 single 1.390 0.020
232 H5 C5 single 1.083 0.020
232 C6 C13 single 1.390 0.020
232 H6 C6 single 1.083 0.020
232 N7 C13 single 1.340 0.020
232 N7 C14 single 1.340 0.020
232 H7 N7 single 1.040 0.020
232 C8 C9 double 1.390 0.020
232 C8 C14 single 1.390 0.020
232 H8 C8 single 1.083 0.020
232 C9 C10 single 1.390 0.020
232 H9 C9 single 1.083 0.020
232 C11 C15 single 1.390 0.020
232 C10 C11 double 1.390 0.020
232 H11 C11 single 1.083 0.020
232 C17 C12 double 1.490 0.020
232 C13 C16 double 1.490 0.020
232 C14 C15 double 1.490 0.020
232 C15 C16 single 1.490 0.020
232 C16 C17 single 1.390 0.020
232 C19 C20 single 1.524 0.020
232 H191 C19 single 1.092 0.020
232 H192 C19 single 1.092 0.020
232 O10 C10 single 1.370 0.020
232 C18 O10 single 1.426 0.020
232 H181 C18 single 1.059 0.020
232 H182 C18 single 1.059 0.020
232 H183 C18 single 1.059 0.020
232 C20 N21 single 1.469 0.020
232 H201 C20 single 1.092 0.020
232 H202 C20 single 1.092 0.020
232 N21 C22 single 1.469 0.020
232 N21 C26 single 1.469 0.020
232 C22 C23 single 1.524 0.020
232 H221 C22 single 1.092 0.020
232 H222 C22 single 1.092 0.020
232 C23 C24 single 1.524 0.020
232 H231 C23 single 1.092 0.020
232 H232 C23 single 1.092 0.020
232 C25 C24 single 1.524 0.020
232 C24 C27 single 1.524 0.020
232 H24 C24 single 1.099 0.020
232 C26 C25 single 1.524 0.020
232 H251 C25 single 1.092 0.020
232 H252 C25 single 1.092 0.020
232 H261 C26 single 1.092 0.020
232 H262 C26 single 1.092 0.020
232 C27 C28 single 1.524 0.020
232 H271 C27 single 1.092 0.020
232 H272 C27 single 1.092 0.020
232 C28 "CR'" single 1.524 0.020
232 H281 C28 single 1.092 0.020
232 H282 C28 single 1.092 0.020
232 "C1'" "N2'" double 1.337 0.020
232 "C1'" "CH'" single 1.390 0.020
232 "H1'" "C1'" single 1.083 0.020
232 "N2'" "C3'" single 1.337 0.020
232 "CJ'" "N2'" single 1.465 0.020
232 "C3'" "C4'" double 1.390 0.020
232 "H3'" "C3'" single 1.083 0.020
232 "C4'" "CC'" single 1.390 0.020
232 "H4'" "C4'" single 1.083 0.020
232 "C5'" "C6'" double 1.390 0.020
232 "C5'" "CC'" single 1.390 0.020
232 "H5'" "C5'" single 1.083 0.020
232 "C6'" "CD'" single 1.390 0.020
232 "H6'" "C6'" single 1.083 0.020
232 "N7'" "CD'" single 1.340 0.020
232 "N7'" "CE'" single 1.340 0.020
232 "H7'" "N7'" single 1.040 0.020
232 "C8'" "C9'" double 1.390 0.020
232 "C8'" "CE'" single 1.390 0.020
232 "H8'" "C8'" single 1.083 0.020
232 "C9'" "CA'" single 1.390 0.020
232 "H9'" "C9'" single 1.083 0.020
232 "CF'" "CB'" single 1.390 0.020
232 "CB'" "CA'" double 1.390 0.020
232 "H11'" "CB'" single 1.083 0.020
232 "CC'" "CH'" double 1.490 0.020
232 "CD'" "CG'" double 1.490 0.020
232 "CE'" "CF'" double 1.490 0.020
232 "CG'" "CF'" single 1.490 0.020
232 "CH'" "CG'" single 1.390 0.020
232 "CK'" "CJ'" single 1.524 0.020
232 H193 "CJ'" single 1.092 0.020
232 H194 "CJ'" single 1.092 0.020
232 "CA'" "OA'" single 1.370 0.020
232 "OA'" "CI'" single 1.426 0.020
232 H184 "CI'" single 1.059 0.020
232 H185 "CI'" single 1.059 0.020
232 H186 "CI'" single 1.059 0.020
232 "NL'" "CK'" single 1.469 0.020
232 H203 "CK'" single 1.092 0.020
232 H204 "CK'" single 1.092 0.020
232 "NL'" "CM'" single 1.469 0.020
232 "CQ'" "NL'" single 1.469 0.020
232 "CM'" "CN'" single 1.524 0.020
232 H223 "CM'" single 1.092 0.020
232 H224 "CM'" single 1.092 0.020
232 "CN'" "CO'" single 1.524 0.020
232 H233 "CN'" single 1.092 0.020
232 H234 "CN'" single 1.092 0.020
232 "CO'" "CP'" single 1.524 0.020
232 "CR'" "CO'" single 1.524 0.020
232 "H24'" "CO'" single 1.099 0.020
232 "CP'" "CQ'" single 1.524 0.020
232 H253 "CP'" single 1.092 0.020
232 H254 "CP'" single 1.092 0.020
232 H263 "CQ'" single 1.092 0.020
232 H264 "CQ'" single 1.092 0.020
232 H273 "CR'" single 1.092 0.020
232 H274 "CR'" single 1.092 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
232 H184 "CI'" H185 109.470 3.000
232 H184 "CI'" H186 109.470 3.000
232 H185 "CI'" H186 109.470 3.000
232 H184 "CI'" "OA'" 109.470 3.000
232 H185 "CI'" "OA'" 109.470 3.000
232 H186 "CI'" "OA'" 109.470 3.000
232 "CI'" "OA'" "CA'" 120.000 3.000
232 "OA'" "CA'" "C9'" 120.000 3.000
232 "OA'" "CA'" "CB'" 120.000 3.000
232 "C9'" "CA'" "CB'" 120.000 3.000
232 "CA'" "C9'" "H9'" 120.000 3.000
232 "CA'" "C9'" "C8'" 120.000 3.000
232 "H9'" "C9'" "C8'" 120.000 3.000
232 "CA'" "CB'" "H11'" 120.000 3.000
232 "CA'" "CB'" "CF'" 120.000 3.000
232 "H11'" "CB'" "CF'" 120.000 3.000
232 "CB'" "CF'" "CE'" 120.000 3.000
232 "CB'" "CF'" "CG'" 120.000 3.000
232 "CE'" "CF'" "CG'" 120.000 3.000
232 "CF'" "CE'" "C8'" 120.000 3.000
232 "CF'" "CE'" "N7'" 108.000 3.000
232 "C8'" "CE'" "N7'" 132.000 3.000
232 "CE'" "C8'" "H8'" 120.000 3.000
232 "CE'" "C8'" "C9'" 120.000 3.000
232 "H8'" "C8'" "C9'" 120.000 3.000
232 "CE'" "N7'" "H7'" 126.000 3.000
232 "CE'" "N7'" "CD'" 108.000 3.000
232 "H7'" "N7'" "CD'" 126.000 3.000
232 "CF'" "CG'" "CD'" 120.000 3.000
232 "CF'" "CG'" "CH'" 120.000 3.000
232 "CD'" "CG'" "CH'" 120.000 3.000
232 "CG'" "CD'" "C6'" 120.000 3.000
232 "CG'" "CD'" "N7'" 108.000 3.000
232 "C6'" "CD'" "N7'" 132.000 3.000
232 "CD'" "C6'" "H6'" 120.000 3.000
232 "CD'" "C6'" "C5'" 120.000 3.000
232 "H6'" "C6'" "C5'" 120.000 3.000
232 "CG'" "CH'" "C1'" 120.000 3.000
232 "CG'" "CH'" "CC'" 120.000 3.000
232 "C1'" "CH'" "CC'" 120.000 3.000
232 "CH'" "C1'" "H1'" 120.000 3.000
232 "CH'" "C1'" "N2'" 120.000 3.000
232 "H1'" "C1'" "N2'" 120.000 3.000
232 "CH'" "CC'" "C5'" 120.000 3.000
232 "CH'" "CC'" "C4'" 120.000 3.000
232 "C5'" "CC'" "C4'" 120.000 3.000
232 "CC'" "C5'" "H5'" 120.000 3.000
232 "CC'" "C5'" "C6'" 120.000 3.000
232 "H5'" "C5'" "C6'" 120.000 3.000
232 "CC'" "C4'" "H4'" 120.000 3.000
232 "CC'" "C4'" "C3'" 120.000 3.000
232 "H4'" "C4'" "C3'" 120.000 3.000
232 "C4'" "C3'" "H3'" 120.000 3.000
232 "C4'" "C3'" "N2'" 120.000 3.000
232 "H3'" "C3'" "N2'" 120.000 3.000
232 "C3'" "N2'" "CJ'" 120.000 3.000
232 "C3'" "N2'" "C1'" 120.000 3.000
232 "CJ'" "N2'" "C1'" 120.000 3.000
232 "N2'" "CJ'" H193 109.470 3.000
232 "N2'" "CJ'" H194 109.470 3.000
232 "N2'" "CJ'" "CK'" 109.470 3.000
232 H193 "CJ'" H194 107.900 3.000
232 H193 "CJ'" "CK'" 109.470 3.000
232 H194 "CJ'" "CK'" 109.470 3.000
232 "CJ'" "CK'" H203 109.470 3.000
232 "CJ'" "CK'" H204 109.470 3.000
232 "CJ'" "CK'" "NL'" 109.470 3.000
232 H203 "CK'" H204 107.900 3.000
232 H203 "CK'" "NL'" 109.470 3.000
232 H204 "CK'" "NL'" 109.470 3.000
232 "CK'" "NL'" "CQ'" 109.470 3.000
232 "CK'" "NL'" "CM'" 109.470 3.000
232 "CQ'" "NL'" "CM'" 109.470 3.000
232 "NL'" "CQ'" H263 109.470 3.000
232 "NL'" "CQ'" H264 109.470 3.000
232 "NL'" "CQ'" "CP'" 109.470 3.000
232 H263 "CQ'" H264 107.900 3.000
232 H263 "CQ'" "CP'" 109.470 3.000
232 H264 "CQ'" "CP'" 109.470 3.000
232 "CQ'" "CP'" H253 109.470 3.000
232 "CQ'" "CP'" H254 109.470 3.000
232 "CQ'" "CP'" "CO'" 111.000 3.000
232 H253 "CP'" H254 107.900 3.000
232 H253 "CP'" "CO'" 109.470 3.000
232 H254 "CP'" "CO'" 109.470 3.000
232 "CP'" "CO'" "H24'" 108.340 3.000
232 "CP'" "CO'" "CN'" 109.470 3.000
232 "CP'" "CO'" "CR'" 109.470 3.000
232 "H24'" "CO'" "CN'" 108.340 3.000
232 "H24'" "CO'" "CR'" 108.340 3.000
232 "CN'" "CO'" "CR'" 109.470 3.000
232 "CO'" "CN'" H233 109.470 3.000
232 "CO'" "CN'" H234 109.470 3.000
232 "CO'" "CN'" "CM'" 111.000 3.000
232 H233 "CN'" H234 107.900 3.000
232 H233 "CN'" "CM'" 109.470 3.000
232 H234 "CN'" "CM'" 109.470 3.000
232 "CN'" "CM'" H224 109.470 3.000
232 "CN'" "CM'" H223 109.470 3.000
232 "CN'" "CM'" "NL'" 109.470 3.000
232 H224 "CM'" H223 107.900 3.000
232 H224 "CM'" "NL'" 109.470 3.000
232 H223 "CM'" "NL'" 109.470 3.000
232 "CO'" "CR'" H273 109.470 3.000
232 "CO'" "CR'" H274 109.470 3.000
232 "CO'" "CR'" C28 111.000 3.000
232 H273 "CR'" H274 107.900 3.000
232 H273 "CR'" C28 109.470 3.000
232 H274 "CR'" C28 109.470 3.000
232 "CR'" C28 H281 109.470 3.000
232 "CR'" C28 H282 109.470 3.000
232 "CR'" C28 C27 111.000 3.000
232 H281 C28 H282 107.900 3.000
232 H281 C28 C27 109.470 3.000
232 H282 C28 C27 109.470 3.000
232 C28 C27 H271 109.470 3.000
232 C28 C27 H272 109.470 3.000
232 C28 C27 C24 111.000 3.000
232 H271 C27 H272 107.900 3.000
232 H271 C27 C24 109.470 3.000
232 H272 C27 C24 109.470 3.000
232 C27 C24 H24 108.340 3.000
232 C27 C24 C23 109.470 3.000
232 C27 C24 C25 109.470 3.000
232 H24 C24 C23 108.340 3.000
232 H24 C24 C25 108.340 3.000
232 C23 C24 C25 109.470 3.000
232 C24 C23 H231 109.470 3.000
232 C24 C23 H232 109.470 3.000
232 C24 C23 C22 111.000 3.000
232 H231 C23 H232 107.900 3.000
232 H231 C23 C22 109.470 3.000
232 H232 C23 C22 109.470 3.000
232 C23 C22 H222 109.470 3.000
232 C23 C22 H221 109.470 3.000
232 C23 C22 N21 109.470 3.000
232 H222 C22 H221 107.900 3.000
232 H222 C22 N21 109.470 3.000
232 H221 C22 N21 109.470 3.000
232 C24 C25 H251 109.470 3.000
232 C24 C25 H252 109.470 3.000
232 C24 C25 C26 111.000 3.000
232 H251 C25 H252 107.900 3.000
232 H251 C25 C26 109.470 3.000
232 H252 C25 C26 109.470 3.000
232 C25 C26 H261 109.470 3.000
232 C25 C26 H262 109.470 3.000
232 C25 C26 N21 109.470 3.000
232 H261 C26 H262 107.900 3.000
232 H261 C26 N21 109.470 3.000
232 H262 C26 N21 109.470 3.000
232 C26 N21 C20 109.470 3.000
232 C26 N21 C22 109.470 3.000
232 C20 N21 C22 109.470 3.000
232 N21 C20 H201 109.470 3.000
232 N21 C20 H202 109.470 3.000
232 N21 C20 C19 109.470 3.000
232 H201 C20 H202 107.900 3.000
232 H201 C20 C19 109.470 3.000
232 H202 C20 C19 109.470 3.000
232 C20 C19 H191 109.470 3.000
232 C20 C19 H192 109.470 3.000
232 C20 C19 N2 109.470 3.000
232 H191 C19 H192 107.900 3.000
232 H191 C19 N2 109.470 3.000
232 H192 C19 N2 109.470 3.000
232 C19 N2 C3 120.000 3.000
232 C19 N2 C1 120.000 3.000
232 C3 N2 C1 120.000 3.000
232 N2 C3 H3 120.000 3.000
232 N2 C3 C4 120.000 3.000
232 H3 C3 C4 120.000 3.000
232 C3 C4 H4 120.000 3.000
232 C3 C4 C12 120.000 3.000
232 H4 C4 C12 120.000 3.000
232 C4 C12 C5 120.000 3.000
232 C4 C12 C17 120.000 3.000
232 C5 C12 C17 120.000 3.000
232 C12 C5 H5 120.000 3.000
232 C12 C5 C6 120.000 3.000
232 H5 C5 C6 120.000 3.000
232 C12 C17 C1 120.000 3.000
232 C12 C17 C16 120.000 3.000
232 C1 C17 C16 120.000 3.000
232 C17 C1 H1 120.000 3.000
232 C17 C1 N2 120.000 3.000
232 H1 C1 N2 120.000 3.000
232 C17 C16 C13 120.000 3.000
232 C17 C16 C15 120.000 3.000
232 C13 C16 C15 120.000 3.000
232 C16 C13 C6 120.000 3.000
232 C16 C13 N7 108.000 3.000
232 C6 C13 N7 132.000 3.000
232 C13 C6 H6 120.000 3.000
232 C13 C6 C5 120.000 3.000
232 H6 C6 C5 120.000 3.000
232 C16 C15 C14 120.000 3.000
232 C16 C15 C11 120.000 3.000
232 C14 C15 C11 120.000 3.000
232 C15 C14 C8 120.000 3.000
232 C15 C14 N7 108.000 3.000
232 C8 C14 N7 132.000 3.000
232 C14 C8 H8 120.000 3.000
232 C14 C8 C9 120.000 3.000
232 H8 C8 C9 120.000 3.000
232 C14 N7 H7 126.000 3.000
232 C14 N7 C13 108.000 3.000
232 H7 N7 C13 126.000 3.000
232 C15 C11 H11 120.000 3.000
232 C15 C11 C10 120.000 3.000
232 H11 C11 C10 120.000 3.000
232 C11 C10 C9 120.000 3.000
232 C11 C10 O10 120.000 3.000
232 C9 C10 O10 120.000 3.000
232 C10 C9 H9 120.000 3.000
232 C10 C9 C8 120.000 3.000
232 H9 C9 C8 120.000 3.000
232 C10 O10 C18 120.000 3.000
232 O10 C18 H183 109.470 3.000
232 O10 C18 H182 109.470 3.000
232 O10 C18 H181 109.470 3.000
232 H183 C18 H182 109.470 3.000
232 H183 C18 H181 109.470 3.000
232 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
232 var_1 H186 "CI'" "OA'" "CA'" 179.998 20.000 1
232 var_2 "CI'" "OA'" "CA'" "CB'" -179.998 20.000 1
232 CONST_1 "OA'" "CA'" "C9'" "C8'" 180.000 0.000 0
232 CONST_2 "OA'" "CA'" "CB'" "CF'" 180.000 0.000 0
232 CONST_3 "CA'" "CB'" "CF'" "CG'" 180.000 0.000 0
232 CONST_4 "CB'" "CF'" "CE'" "N7'" 180.000 0.000 0
232 CONST_5 "CF'" "CE'" "C8'" "C9'" 0.000 0.000 0
232 CONST_6 "CE'" "C8'" "C9'" "CA'" 0.000 0.000 0
232 CONST_7 "CF'" "CE'" "N7'" "CD'" 0.000 0.000 0
232 CONST_8 "CE'" "N7'" "CD'" "CG'" 0.000 0.000 0
232 CONST_9 "CB'" "CF'" "CG'" "CH'" 0.000 0.000 0
232 CONST_10 "CF'" "CG'" "CD'" "C6'" 180.000 0.000 0
232 CONST_11 "CG'" "CD'" "C6'" "C5'" 0.000 0.000 0
232 CONST_12 "CF'" "CG'" "CH'" "CC'" 180.000 0.000 0
232 CONST_13 "CG'" "CH'" "C1'" "N2'" 180.000 0.000 0
232 CONST_14 "CH'" "C1'" "N2'" "C3'" 0.000 0.000 0
232 CONST_15 "CG'" "CH'" "CC'" "C4'" 180.000 0.000 0
232 CONST_16 "CH'" "CC'" "C5'" "C6'" 0.000 0.000 0
232 CONST_17 "CC'" "C5'" "C6'" "CD'" 0.000 0.000 0
232 CONST_18 "CH'" "CC'" "C4'" "C3'" 0.000 0.000 0
232 CONST_19 "CC'" "C4'" "C3'" "N2'" 0.000 0.000 0
232 CONST_20 "C4'" "C3'" "N2'" "CJ'" 180.000 0.000 0
232 var_3 "C3'" "N2'" "CJ'" "CK'" 89.998 20.000 1
232 var_4 "N2'" "CJ'" "CK'" "NL'" -179.970 20.000 3
232 var_5 "CJ'" "CK'" "NL'" "CQ'" -75.529 20.000 1
232 var_6 "CK'" "NL'" "CM'" "CN'" 180.000 20.000 1
232 var_7 "CK'" "NL'" "CQ'" "CP'" 180.000 20.000 1
232 var_8 "NL'" "CQ'" "CP'" "CO'" 60.000 20.000 3
232 var_9 "CQ'" "CP'" "CO'" "CR'" 180.000 20.000 3
232 var_10 "CP'" "CO'" "CN'" "CM'" 60.000 20.000 3
232 var_11 "CO'" "CN'" "CM'" "NL'" -60.000 20.000 3
232 var_12 "CP'" "CO'" "CR'" C28 -65.603 20.000 3
232 var_13 "CO'" "CR'" C28 C27 -179.961 20.000 3
232 var_14 "CR'" C28 C27 C24 -179.961 20.000 3
232 var_15 C28 C27 C24 C25 65.501 20.000 3
232 var_16 C27 C24 C23 C22 180.000 20.000 3
232 var_17 C24 C23 C22 N21 60.000 20.000 3
232 var_18 C27 C24 C25 C26 180.000 20.000 3
232 var_19 C24 C25 C26 N21 -60.000 20.000 3
232 var_20 C25 C26 N21 C20 180.000 20.000 1
232 var_21 C26 N21 C22 C23 -60.000 20.000 1
232 var_22 C26 N21 C20 C19 61.661 20.000 1
232 var_23 N21 C20 C19 N2 174.501 20.000 3
232 var_24 C20 C19 N2 C3 90.051 20.000 1
232 CONST_21 C19 N2 C3 C4 180.000 0.000 0
232 CONST_22 N2 C3 C4 C12 0.000 0.000 0
232 CONST_23 C3 C4 C12 C17 0.000 0.000 0
232 CONST_24 C4 C12 C5 C6 180.000 0.000 0
232 CONST_25 C12 C5 C6 C13 0.000 0.000 0
232 CONST_26 C4 C12 C17 C16 180.000 0.000 0
232 CONST_27 C12 C17 C1 N2 0.000 0.000 0
232 CONST_28 C17 C1 N2 C19 180.000 0.000 0
232 CONST_29 C12 C17 C16 C15 180.000 0.000 0
232 CONST_30 C17 C16 C13 C6 0.000 0.000 0
232 CONST_31 C16 C13 C6 C5 0.000 0.000 0
232 CONST_32 C17 C16 C15 C11 0.000 0.000 0
232 CONST_33 C16 C15 C14 N7 0.000 0.000 0
232 CONST_34 C15 C14 C8 C9 0.000 0.000 0
232 CONST_35 C14 C8 C9 C10 0.000 0.000 0
232 CONST_36 C15 C14 N7 C13 0.000 0.000 0
232 CONST_37 C14 N7 C13 C16 0.000 0.000 0
232 CONST_38 C16 C15 C11 C10 180.000 0.000 0
232 CONST_39 C15 C11 C10 O10 180.000 0.000 0
232 CONST_40 C11 C10 C9 C8 0.000 0.000 0
232 var_25 C11 C10 O10 C18 179.723 20.000 1
232 var_26 C10 O10 C18 H181 -179.989 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
232 chir_01 N21 C20 C22 C26 positiv
232 chir_02 C24 C23 C25 C27 positiv
232 chir_03 "NL'" "CK'" "CM'" "CQ'" negativ
232 chir_04 "CO'" "CN'" "CP'" "CR'" 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
232 plan-1 C1 0.020
232 plan-1 N2 0.020
232 plan-1 C17 0.020
232 plan-1 H1 0.020
232 plan-1 C3 0.020
232 plan-1 C4 0.020
232 plan-1 C19 0.020
232 plan-1 H3 0.020
232 plan-1 C12 0.020
232 plan-1 H4 0.020
232 plan-1 C5 0.020
232 plan-1 C6 0.020
232 plan-1 H5 0.020
232 plan-1 C13 0.020
232 plan-1 H6 0.020
232 plan-1 N7 0.020
232 plan-1 C16 0.020
232 plan-1 C15 0.020
232 plan-1 C14 0.020
232 plan-1 C8 0.020
232 plan-1 C9 0.020
232 plan-1 C11 0.020
232 plan-1 C10 0.020
232 plan-1 H7 0.020
232 plan-1 H8 0.020
232 plan-1 H9 0.020
232 plan-1 H11 0.020
232 plan-1 O10 0.020
232 plan-2 "C1'" 0.020
232 plan-2 "N2'" 0.020
232 plan-2 "CH'" 0.020
232 plan-2 "H1'" 0.020
232 plan-2 "C3'" 0.020
232 plan-2 "C4'" 0.020
232 plan-2 "CJ'" 0.020
232 plan-2 "H3'" 0.020
232 plan-2 "CC'" 0.020
232 plan-2 "H4'" 0.020
232 plan-2 "C5'" 0.020
232 plan-2 "C6'" 0.020
232 plan-2 "H5'" 0.020
232 plan-2 "CD'" 0.020
232 plan-2 "H6'" 0.020
232 plan-2 "N7'" 0.020
232 plan-2 "CG'" 0.020
232 plan-2 "CF'" 0.020
232 plan-2 "CE'" 0.020
232 plan-2 "C8'" 0.020
232 plan-2 "C9'" 0.020
232 plan-2 "CB'" 0.020
232 plan-2 "CA'" 0.020
232 plan-2 "H7'" 0.020
232 plan-2 "H8'" 0.020
232 plan-2 "H9'" 0.020
232 plan-2 "H11'" 0.020
232 plan-2 "OA'" 0.020
# ------------------------------------------------------
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