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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
O33 O33 '(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydr' non-polymer 99 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_O33
#
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
O33 O4 O O 0.000 0.000 0.000 0.000
O33 C17 C C 0.000 0.774 -0.933 0.031
O33 N4 N NH1 0.000 2.097 -0.706 0.154
O33 HN4 H H 0.000 2.742 -1.483 0.180
O33 C32 C CH1 0.000 2.600 0.666 0.251
O33 H32 H H 0.000 1.969 1.345 -0.340
O33 C36 C CH1 0.000 4.063 0.736 -0.235
O33 H36 H H 0.000 4.111 1.052 -1.286
O33 C35 C CH2 0.000 4.668 1.812 0.691
O33 H351 H H 0.000 4.605 2.807 0.244
O33 H352 H H 0.000 5.708 1.590 0.938
O33 C34 C CR6 0.000 3.829 1.770 1.950
O33 C40 C CR16 0.000 4.083 2.267 3.217
O33 H40 H H 0.000 5.015 2.783 3.416
O33 C39 C CR16 0.000 3.155 2.108 4.227
O33 H39 H H 0.000 3.357 2.500 5.216
O33 C38 C CR16 0.000 1.967 1.450 3.973
O33 H38 H H 0.000 1.237 1.325 4.763
O33 C37 C CR16 0.000 1.710 0.952 2.711
O33 H37 H H 0.000 0.779 0.435 2.514
O33 C33 C CR6 0.000 2.639 1.110 1.697
O33 O7 O OH1 0.000 4.719 -0.520 -0.051
O33 HO7 H H 0.000 5.633 -0.453 -0.360
O33 C16 C CH1 0.000 0.258 -2.345 -0.068
O33 H16 H H 0.000 0.847 -2.983 0.605
O33 C15 C CT 0.000 0.449 -2.844 -1.519
O33 C18 C CH3 0.000 0.467 -1.674 -2.504
O33 H183 H H 0.000 0.599 -2.042 -3.489
O33 H182 H H 0.000 -0.450 -1.147 -2.445
O33 H181 H H 0.000 1.265 -1.020 -2.263
O33 C19 C CH3 0.000 1.720 -3.687 -1.646
O33 H193 H H 0.000 1.828 -4.016 -2.648
O33 H192 H H 0.000 2.561 -3.103 -1.375
O33 H191 H H 0.000 1.654 -4.527 -1.005
O33 S1 S S2 0.000 -1.058 -3.879 -1.747
O33 C14 C CH2 0.000 -2.098 -2.830 -0.649
O33 H141 H H 0.000 -2.897 -3.392 -0.162
O33 H142 H H 0.000 -2.524 -1.968 -1.168
O33 N3 N N 0.000 -1.131 -2.366 0.366
O33 C6 C C 0.000 -1.508 -1.991 1.604
O33 O2 O O 0.000 -0.676 -1.616 2.403
O33 C5 C CH1 0.000 -2.962 -2.034 1.996
O33 H5 H H 0.000 -3.358 -3.044 1.822
O33 O1 O OH1 0.000 -3.093 -1.704 3.379
O33 HO1 H H 0.000 -2.745 -0.815 3.532
O33 C4 C CH1 0.000 -3.747 -1.026 1.153
O33 H4 H H 0.000 -3.574 -1.226 0.087
O33 C7 C CH2 0.000 -3.281 0.392 1.489
O33 H71 H H 0.000 -2.199 0.460 1.355
O33 H72 H H 0.000 -3.533 0.622 2.526
O33 C8 C CR6 0.000 -3.965 1.375 0.574
O33 C9 C CR16 0.000 -5.174 1.934 0.942
O33 H9 H H 0.000 -5.630 1.666 1.887
O33 C10 C CR16 0.000 -5.801 2.836 0.103
O33 H10 H H 0.000 -6.749 3.275 0.391
O33 C13 C CR16 0.000 -3.380 1.721 -0.630
O33 H13 H H 0.000 -2.430 1.286 -0.916
O33 C12 C CR16 0.000 -4.008 2.623 -1.468
O33 H12 H H 0.000 -3.550 2.895 -2.411
O33 C11 C CR16 0.000 -5.220 3.179 -1.104
O33 H11 H H 0.000 -5.714 3.882 -1.763
O33 N2 N NH1 0.000 -5.177 -1.152 1.448
O33 HN2 H H 0.000 -5.478 -1.523 2.339
O33 C3 C C 0.000 -6.090 -0.775 0.533
O33 O3 O O 0.000 -5.729 -0.330 -0.537
O33 C2 C CH1 0.000 -7.560 -0.904 0.836
O33 H2 H H 0.000 -7.806 -0.300 1.721
O33 C20 C CH2 0.000 -7.898 -2.371 1.110
O33 H201 H H 0.000 -7.316 -2.724 1.963
O33 H202 H H 0.000 -7.652 -2.970 0.230
O33 S2 S S2 0.000 -9.668 -2.527 1.475
O33 C22 C CH3 0.000 -9.869 -4.307 1.767
O33 H223 H H 0.000 -9.259 -4.613 2.582
O33 H222 H H 0.000 -10.883 -4.526 1.995
O33 H221 H H 0.000 -9.585 -4.852 0.901
O33 N1 N NH1 0.000 -8.340 -0.430 -0.311
O33 HN1 H H 0.000 -7.936 -0.446 -1.237
O33 C1 C C 0.000 -9.595 0.026 -0.130
O33 O5 O O 0.000 -10.079 0.044 0.981
O33 C21 C CH2 0.000 -10.394 0.519 -1.308
O33 H211 H H 0.000 -10.512 -0.291 -2.032
O33 H212 H H 0.000 -9.870 1.353 -1.780
O33 O6 O O2 0.000 -11.681 0.953 -0.864
O33 C23 C CR6 0.000 -12.531 1.430 -1.809
O33 C28 C CR66 0.000 -13.816 1.877 -1.448
O33 C31 C CR16 0.000 -14.273 1.850 -0.119
O33 H31 H H 0.000 -13.638 1.481 0.676
O33 C24 C CR16 0.000 -12.147 1.483 -3.121
O33 H24 H H 0.000 -11.159 1.141 -3.401
O33 C25 C CR16 0.000 -13.009 1.969 -4.100
O33 H25 H H 0.000 -12.680 1.998 -5.132
O33 C26 C CR16 0.000 -14.259 2.409 -3.785
O33 H26 H H 0.000 -14.916 2.785 -4.559
O33 C27 C CR66 0.000 -14.691 2.372 -2.449
O33 C29 C CR16 0.000 -15.971 2.806 -2.068
O33 H29 H H 0.000 -16.658 3.187 -2.813
O33 N5 N NRD6 0.000 -16.333 2.748 -0.807
O33 C30 C CR16 0.000 -15.531 2.299 0.148
O33 H30 H H 0.000 -15.887 2.289 1.171
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
O33 O4 n/a C17 START
O33 C17 O4 C16 .
O33 N4 C17 C32 .
O33 HN4 N4 . .
O33 C32 N4 C36 .
O33 H32 C32 . .
O33 C36 C32 O7 .
O33 H36 C36 . .
O33 C35 C36 C34 .
O33 H351 C35 . .
O33 H352 C35 . .
O33 C34 C35 C33 .
O33 C40 C34 C39 .
O33 H40 C40 . .
O33 C39 C40 C38 .
O33 H39 C39 . .
O33 C38 C39 C37 .
O33 H38 C38 . .
O33 C37 C38 H37 .
O33 H37 C37 . .
O33 C33 C34 . .
O33 O7 C36 HO7 .
O33 HO7 O7 . .
O33 C16 C17 C15 .
O33 H16 C16 . .
O33 C15 C16 S1 .
O33 C18 C15 H181 .
O33 H183 C18 . .
O33 H182 C18 . .
O33 H181 C18 . .
O33 C19 C15 H191 .
O33 H193 C19 . .
O33 H192 C19 . .
O33 H191 C19 . .
O33 S1 C15 C14 .
O33 C14 S1 N3 .
O33 H141 C14 . .
O33 H142 C14 . .
O33 N3 C14 C6 .
O33 C6 N3 C5 .
O33 O2 C6 . .
O33 C5 C6 C4 .
O33 H5 C5 . .
O33 O1 C5 HO1 .
O33 HO1 O1 . .
O33 C4 C5 N2 .
O33 H4 C4 . .
O33 C7 C4 C8 .
O33 H71 C7 . .
O33 H72 C7 . .
O33 C8 C7 C13 .
O33 C9 C8 C10 .
O33 H9 C9 . .
O33 C10 C9 H10 .
O33 H10 C10 . .
O33 C13 C8 C12 .
O33 H13 C13 . .
O33 C12 C13 C11 .
O33 H12 C12 . .
O33 C11 C12 H11 .
O33 H11 C11 . .
O33 N2 C4 C3 .
O33 HN2 N2 . .
O33 C3 N2 C2 .
O33 O3 C3 . .
O33 C2 C3 N1 .
O33 H2 C2 . .
O33 C20 C2 S2 .
O33 H201 C20 . .
O33 H202 C20 . .
O33 S2 C20 C22 .
O33 C22 S2 H221 .
O33 H223 C22 . .
O33 H222 C22 . .
O33 H221 C22 . .
O33 N1 C2 C1 .
O33 HN1 N1 . .
O33 C1 N1 C21 .
O33 O5 C1 . .
O33 C21 C1 O6 .
O33 H211 C21 . .
O33 H212 C21 . .
O33 O6 C21 C23 .
O33 C23 O6 C24 .
O33 C28 C23 C31 .
O33 C31 C28 H31 .
O33 H31 C31 . .
O33 C24 C23 C25 .
O33 H24 C24 . .
O33 C25 C24 C26 .
O33 H25 C25 . .
O33 C26 C25 C27 .
O33 H26 C26 . .
O33 C27 C26 C29 .
O33 C29 C27 N5 .
O33 H29 C29 . .
O33 N5 C29 C30 .
O33 C30 N5 H30 .
O33 H30 C30 . END
O33 C30 C31 . ADD
O33 C28 C27 . ADD
O33 C11 C10 . ADD
O33 N3 C16 . ADD
O33 C32 C33 . ADD
O33 C33 C37 . 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
O33 O5 C1 double 1.220 0.020
O33 C1 N1 single 1.330 0.020
O33 C21 C1 single 1.510 0.020
O33 C20 C2 single 1.524 0.020
O33 C2 C3 single 1.500 0.020
O33 N1 C2 single 1.450 0.020
O33 H2 C2 single 1.099 0.020
O33 O3 C3 double 1.220 0.020
O33 C3 N2 single 1.330 0.020
O33 C4 C5 single 1.524 0.020
O33 N2 C4 single 1.450 0.020
O33 C7 C4 single 1.524 0.020
O33 H4 C4 single 1.099 0.020
O33 O1 C5 single 1.432 0.020
O33 C5 C6 single 1.500 0.020
O33 H5 C5 single 1.099 0.020
O33 C6 N3 single 1.330 0.020
O33 O2 C6 double 1.220 0.020
O33 C8 C7 single 1.511 0.020
O33 H71 C7 single 1.092 0.020
O33 H72 C7 single 1.092 0.020
O33 C9 C8 double 1.390 0.020
O33 C13 C8 single 1.390 0.020
O33 C10 C9 single 1.390 0.020
O33 H9 C9 single 1.083 0.020
O33 C11 C10 double 1.390 0.020
O33 C11 C12 single 1.390 0.020
O33 H11 C11 single 1.083 0.020
O33 C12 C13 double 1.390 0.020
O33 H12 C12 single 1.083 0.020
O33 C14 S1 single 1.762 0.020
O33 N3 C14 single 1.455 0.020
O33 H141 C14 single 1.092 0.020
O33 H142 C14 single 1.092 0.020
O33 C15 C16 single 1.524 0.020
O33 N3 C16 single 1.455 0.020
O33 C16 C17 single 1.500 0.020
O33 H16 C16 single 1.099 0.020
O33 C18 C15 single 1.524 0.020
O33 H181 C18 single 1.059 0.020
O33 H182 C18 single 1.059 0.020
O33 H183 C18 single 1.059 0.020
O33 C19 C15 single 1.524 0.020
O33 H191 C19 single 1.059 0.020
O33 H192 C19 single 1.059 0.020
O33 H193 C19 single 1.059 0.020
O33 S2 C20 single 1.762 0.020
O33 H201 C20 single 1.092 0.020
O33 H202 C20 single 1.092 0.020
O33 O6 C21 single 1.426 0.020
O33 H211 C21 single 1.092 0.020
O33 H212 C21 single 1.092 0.020
O33 C22 S2 single 1.762 0.020
O33 H221 C22 single 1.059 0.020
O33 H222 C22 single 1.059 0.020
O33 H223 C22 single 1.059 0.020
O33 C28 C27 single 1.490 0.020
O33 C27 C26 single 1.390 0.020
O33 C29 C27 double 1.390 0.020
O33 C28 C23 single 1.490 0.020
O33 C31 C28 double 1.390 0.020
O33 N5 C29 single 1.337 0.020
O33 H29 C29 single 1.083 0.020
O33 C30 C31 single 1.390 0.020
O33 C30 N5 double 1.337 0.020
O33 H30 C30 single 1.083 0.020
O33 H31 C31 single 1.083 0.020
O33 C32 N4 single 1.450 0.020
O33 C36 C32 single 1.524 0.020
O33 C32 C33 single 1.480 0.020
O33 H32 C32 single 1.099 0.020
O33 C17 O4 double 1.220 0.020
O33 N4 C17 single 1.330 0.020
O33 HN4 N4 single 1.010 0.020
O33 C33 C34 double 1.487 0.020
O33 C33 C37 single 1.390 0.020
O33 C37 C38 double 1.390 0.020
O33 H37 C37 single 1.083 0.020
O33 C38 C39 single 1.390 0.020
O33 H38 C38 single 1.083 0.020
O33 C39 C40 double 1.390 0.020
O33 H39 C39 single 1.083 0.020
O33 C40 C34 single 1.390 0.020
O33 H40 C40 single 1.083 0.020
O33 C34 C35 single 1.511 0.020
O33 C35 C36 single 1.524 0.020
O33 H351 C35 single 1.092 0.020
O33 H352 C35 single 1.092 0.020
O33 O7 C36 single 1.432 0.020
O33 H36 C36 single 1.099 0.020
O33 HO7 O7 single 0.967 0.020
O33 S1 C15 single 1.762 0.020
O33 HO1 O1 single 0.967 0.020
O33 H10 C10 single 1.083 0.020
O33 H13 C13 single 1.083 0.020
O33 HN2 N2 single 1.010 0.020
O33 HN1 N1 single 1.010 0.020
O33 C23 O6 single 1.370 0.020
O33 C24 C23 double 1.390 0.020
O33 C25 C24 single 1.390 0.020
O33 H24 C24 single 1.083 0.020
O33 C26 C25 double 1.390 0.020
O33 H25 C25 single 1.083 0.020
O33 H26 C26 single 1.083 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
O33 O4 C17 N4 123.000 3.000
O33 O4 C17 C16 120.500 3.000
O33 N4 C17 C16 116.500 3.000
O33 C17 N4 HN4 120.000 3.000
O33 C17 N4 C32 121.500 3.000
O33 HN4 N4 C32 118.500 3.000
O33 N4 C32 H32 108.550 3.000
O33 N4 C32 C36 110.000 3.000
O33 N4 C32 C33 109.470 3.000
O33 H32 C32 C36 108.340 3.000
O33 H32 C32 C33 109.470 3.000
O33 C36 C32 C33 109.470 3.000
O33 C32 C36 H36 108.340 3.000
O33 C32 C36 C35 111.000 3.000
O33 C32 C36 O7 109.470 3.000
O33 H36 C36 C35 108.340 3.000
O33 H36 C36 O7 109.470 3.000
O33 C35 C36 O7 109.470 3.000
O33 C36 C35 H351 109.470 3.000
O33 C36 C35 H352 109.470 3.000
O33 C36 C35 C34 109.470 3.000
O33 H351 C35 H352 107.900 3.000
O33 H351 C35 C34 109.470 3.000
O33 H352 C35 C34 109.470 3.000
O33 C35 C34 C40 120.000 3.000
O33 C35 C34 C33 120.000 3.000
O33 C40 C34 C33 120.000 3.000
O33 C34 C40 H40 120.000 3.000
O33 C34 C40 C39 120.000 3.000
O33 H40 C40 C39 120.000 3.000
O33 C40 C39 H39 120.000 3.000
O33 C40 C39 C38 120.000 3.000
O33 H39 C39 C38 120.000 3.000
O33 C39 C38 H38 120.000 3.000
O33 C39 C38 C37 120.000 3.000
O33 H38 C38 C37 120.000 3.000
O33 C38 C37 H37 120.000 3.000
O33 C38 C37 C33 120.000 3.000
O33 H37 C37 C33 120.000 3.000
O33 C34 C33 C32 120.000 3.000
O33 C34 C33 C37 120.000 3.000
O33 C32 C33 C37 120.000 3.000
O33 C36 O7 HO7 109.470 3.000
O33 C17 C16 H16 108.810 3.000
O33 C17 C16 C15 109.470 3.000
O33 C17 C16 N3 111.600 3.000
O33 H16 C16 C15 108.340 3.000
O33 H16 C16 N3 109.470 3.000
O33 C15 C16 N3 109.500 3.000
O33 C16 C15 C18 111.000 3.000
O33 C16 C15 C19 111.000 3.000
O33 C16 C15 S1 109.500 3.000
O33 C18 C15 C19 111.000 3.000
O33 C18 C15 S1 109.500 3.000
O33 C19 C15 S1 109.500 3.000
O33 C15 C18 H183 109.470 3.000
O33 C15 C18 H182 109.470 3.000
O33 C15 C18 H181 109.470 3.000
O33 H183 C18 H182 109.470 3.000
O33 H183 C18 H181 109.470 3.000
O33 H182 C18 H181 109.470 3.000
O33 C15 C19 H193 109.470 3.000
O33 C15 C19 H192 109.470 3.000
O33 C15 C19 H191 109.470 3.000
O33 H193 C19 H192 109.470 3.000
O33 H193 C19 H191 109.470 3.000
O33 H192 C19 H191 109.470 3.000
O33 C15 S1 C14 93.889 3.000
O33 S1 C14 H141 109.500 3.000
O33 S1 C14 H142 109.500 3.000
O33 S1 C14 N3 109.500 3.000
O33 H141 C14 H142 107.900 3.000
O33 H141 C14 N3 109.470 3.000
O33 H142 C14 N3 109.470 3.000
O33 C14 N3 C6 127.000 3.000
O33 C14 N3 C16 112.000 3.000
O33 C6 N3 C16 121.000 3.000
O33 N3 C6 O2 123.000 3.000
O33 N3 C6 C5 116.500 3.000
O33 O2 C6 C5 120.500 3.000
O33 C6 C5 H5 108.810 3.000
O33 C6 C5 O1 109.470 3.000
O33 C6 C5 C4 109.470 3.000
O33 H5 C5 O1 109.470 3.000
O33 H5 C5 C4 108.340 3.000
O33 O1 C5 C4 109.470 3.000
O33 C5 O1 HO1 109.470 3.000
O33 C5 C4 H4 108.340 3.000
O33 C5 C4 C7 111.000 3.000
O33 C5 C4 N2 110.000 3.000
O33 H4 C4 C7 108.340 3.000
O33 H4 C4 N2 108.550 3.000
O33 C7 C4 N2 110.000 3.000
O33 C4 C7 H71 109.470 3.000
O33 C4 C7 H72 109.470 3.000
O33 C4 C7 C8 109.470 3.000
O33 H71 C7 H72 107.900 3.000
O33 H71 C7 C8 109.470 3.000
O33 H72 C7 C8 109.470 3.000
O33 C7 C8 C9 120.000 3.000
O33 C7 C8 C13 120.000 3.000
O33 C9 C8 C13 120.000 3.000
O33 C8 C9 H9 120.000 3.000
O33 C8 C9 C10 120.000 3.000
O33 H9 C9 C10 120.000 3.000
O33 C9 C10 H10 120.000 3.000
O33 C9 C10 C11 120.000 3.000
O33 H10 C10 C11 120.000 3.000
O33 C8 C13 H13 120.000 3.000
O33 C8 C13 C12 120.000 3.000
O33 H13 C13 C12 120.000 3.000
O33 C13 C12 H12 120.000 3.000
O33 C13 C12 C11 120.000 3.000
O33 H12 C12 C11 120.000 3.000
O33 C12 C11 H11 120.000 3.000
O33 C12 C11 C10 120.000 3.000
O33 H11 C11 C10 120.000 3.000
O33 C4 N2 HN2 118.500 3.000
O33 C4 N2 C3 121.500 3.000
O33 HN2 N2 C3 120.000 3.000
O33 N2 C3 O3 123.000 3.000
O33 N2 C3 C2 116.500 3.000
O33 O3 C3 C2 120.500 3.000
O33 C3 C2 H2 108.810 3.000
O33 C3 C2 C20 109.470 3.000
O33 C3 C2 N1 111.600 3.000
O33 H2 C2 C20 108.340 3.000
O33 H2 C2 N1 108.550 3.000
O33 C20 C2 N1 110.000 3.000
O33 C2 C20 H201 109.470 3.000
O33 C2 C20 H202 109.470 3.000
O33 C2 C20 S2 109.500 3.000
O33 H201 C20 H202 107.900 3.000
O33 H201 C20 S2 109.500 3.000
O33 H202 C20 S2 109.500 3.000
O33 C20 S2 C22 103.002 3.000
O33 S2 C22 H223 109.500 3.000
O33 S2 C22 H222 109.500 3.000
O33 S2 C22 H221 109.500 3.000
O33 H223 C22 H222 109.470 3.000
O33 H223 C22 H221 109.470 3.000
O33 H222 C22 H221 109.470 3.000
O33 C2 N1 HN1 118.500 3.000
O33 C2 N1 C1 121.500 3.000
O33 HN1 N1 C1 120.000 3.000
O33 N1 C1 O5 123.000 3.000
O33 N1 C1 C21 116.500 3.000
O33 O5 C1 C21 120.500 3.000
O33 C1 C21 H211 109.470 3.000
O33 C1 C21 H212 109.470 3.000
O33 C1 C21 O6 109.470 3.000
O33 H211 C21 H212 107.900 3.000
O33 H211 C21 O6 109.470 3.000
O33 H212 C21 O6 109.470 3.000
O33 C21 O6 C23 120.000 3.000
O33 O6 C23 C28 120.000 3.000
O33 O6 C23 C24 120.000 3.000
O33 C28 C23 C24 120.000 3.000
O33 C23 C28 C31 120.000 3.000
O33 C23 C28 C27 120.000 3.000
O33 C31 C28 C27 120.000 3.000
O33 C28 C31 H31 120.000 3.000
O33 C28 C31 C30 120.000 3.000
O33 H31 C31 C30 120.000 3.000
O33 C23 C24 H24 120.000 3.000
O33 C23 C24 C25 120.000 3.000
O33 H24 C24 C25 120.000 3.000
O33 C24 C25 H25 120.000 3.000
O33 C24 C25 C26 120.000 3.000
O33 H25 C25 C26 120.000 3.000
O33 C25 C26 H26 120.000 3.000
O33 C25 C26 C27 120.000 3.000
O33 H26 C26 C27 120.000 3.000
O33 C26 C27 C29 120.000 3.000
O33 C26 C27 C28 120.000 3.000
O33 C29 C27 C28 120.000 3.000
O33 C27 C29 H29 120.000 3.000
O33 C27 C29 N5 120.000 3.000
O33 H29 C29 N5 120.000 3.000
O33 C29 N5 C30 120.000 3.000
O33 N5 C30 H30 120.000 3.000
O33 N5 C30 C31 120.000 3.000
O33 H30 C30 C31 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
O33 CONST_1 O4 C17 N4 C32 0.000 0.000 0
O33 var_1 C17 N4 C32 C36 -154.957 20.000 3
O33 var_2 N4 C32 C33 C34 150.000 20.000 1
O33 var_3 N4 C32 C36 O7 -30.000 20.000 3
O33 var_4 C32 C36 C35 C34 30.000 20.000 3
O33 var_5 C36 C35 C34 C33 -30.000 20.000 2
O33 CONST_2 C35 C34 C40 C39 180.000 0.000 0
O33 CONST_3 C34 C40 C39 C38 0.000 0.000 0
O33 CONST_4 C40 C39 C38 C37 0.000 0.000 0
O33 CONST_5 C39 C38 C37 C33 0.000 0.000 0
O33 CONST_6 C35 C34 C33 C32 0.000 0.000 0
O33 CONST_7 C34 C33 C37 C38 0.000 0.000 0
O33 var_6 C32 C36 O7 HO7 -179.907 20.000 1
O33 var_7 O4 C17 C16 C15 100.039 20.000 3
O33 var_8 C17 C16 C15 S1 -150.000 20.000 1
O33 var_9 C16 C15 C18 H181 60.020 20.000 1
O33 var_10 C16 C15 C19 H191 60.005 20.000 1
O33 var_11 C16 C15 S1 C14 30.000 20.000 1
O33 var_12 C15 S1 C14 N3 -30.000 20.000 1
O33 var_13 S1 C14 N3 C6 -150.000 20.000 1
O33 var_14 C14 N3 C16 C17 120.000 20.000 3
O33 CONST_8 C14 N3 C6 C5 0.000 0.000 0
O33 var_15 N3 C6 C5 C4 -64.956 20.000 3
O33 var_16 C6 C5 O1 HO1 60.035 20.000 1
O33 var_17 C6 C5 C4 N2 174.976 20.000 3
O33 var_18 C5 C4 C7 C8 175.009 20.000 3
O33 var_19 C4 C7 C8 C13 -90.270 20.000 2
O33 CONST_9 C7 C8 C9 C10 180.000 0.000 0
O33 CONST_10 C8 C9 C10 C11 0.000 0.000 0
O33 CONST_11 C7 C8 C13 C12 180.000 0.000 0
O33 CONST_12 C8 C13 C12 C11 0.000 0.000 0
O33 CONST_13 C13 C12 C11 C10 0.000 0.000 0
O33 CONST_14 C12 C11 C10 C9 0.000 0.000 0
O33 var_20 C5 C4 N2 C3 -154.996 20.000 3
O33 CONST_15 C4 N2 C3 C2 180.000 0.000 0
O33 var_21 N2 C3 C2 N1 179.994 20.000 3
O33 var_22 C3 C2 C20 S2 179.969 20.000 3
O33 var_23 C2 C20 S2 C22 -179.989 20.000 1
O33 var_24 C20 S2 C22 H221 -59.976 20.000 1
O33 var_25 C3 C2 N1 C1 -154.976 20.000 3
O33 CONST_16 C2 N1 C1 C21 180.000 0.000 0
O33 var_26 N1 C1 C21 O6 -179.724 20.000 3
O33 var_27 C1 C21 O6 C23 -179.989 20.000 1
O33 var_28 C21 O6 C23 C24 -0.084 20.000 1
O33 CONST_17 O6 C23 C28 C31 0.000 0.000 0
O33 CONST_18 C23 C28 C27 C26 0.000 0.000 0
O33 CONST_19 C23 C28 C31 C30 180.000 0.000 0
O33 CONST_20 O6 C23 C24 C25 180.000 0.000 0
O33 CONST_21 C23 C24 C25 C26 0.000 0.000 0
O33 CONST_22 C24 C25 C26 C27 0.000 0.000 0
O33 CONST_23 C25 C26 C27 C29 180.000 0.000 0
O33 CONST_24 C26 C27 C29 N5 180.000 0.000 0
O33 CONST_25 C27 C29 N5 C30 0.000 0.000 0
O33 CONST_26 C29 N5 C30 C31 0.000 0.000 0
O33 CONST_27 N5 C30 C31 C28 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
O33 chir_01 C2 N1 C20 C3 negativ
O33 chir_02 C5 C6 C4 O1 positiv
O33 chir_03 C4 N2 C5 C7 positiv
O33 chir_04 C16 C17 N3 C15 negativ
O33 chir_05 C15 C16 C18 C19 negativ
O33 chir_06 C32 N4 C33 C36 negativ
O33 chir_07 C36 O7 C32 C35 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
O33 plan-1 C30 0.020
O33 plan-1 C31 0.020
O33 plan-1 N5 0.020
O33 plan-1 H30 0.020
O33 plan-1 C29 0.020
O33 plan-1 C28 0.020
O33 plan-1 H31 0.020
O33 plan-1 C27 0.020
O33 plan-1 C23 0.020
O33 plan-1 C24 0.020
O33 plan-1 C25 0.020
O33 plan-1 C26 0.020
O33 plan-1 H29 0.020
O33 plan-1 O6 0.020
O33 plan-1 H24 0.020
O33 plan-1 H25 0.020
O33 plan-1 H26 0.020
O33 plan-2 C1 0.020
O33 plan-2 C21 0.020
O33 plan-2 O5 0.020
O33 plan-2 N1 0.020
O33 plan-2 HN1 0.020
O33 plan-3 N1 0.020
O33 plan-3 C1 0.020
O33 plan-3 C2 0.020
O33 plan-3 HN1 0.020
O33 plan-4 C3 0.020
O33 plan-4 C2 0.020
O33 plan-4 O3 0.020
O33 plan-4 N2 0.020
O33 plan-4 HN2 0.020
O33 plan-5 C6 0.020
O33 plan-5 O2 0.020
O33 plan-5 C5 0.020
O33 plan-5 N3 0.020
O33 plan-6 N2 0.020
O33 plan-6 C3 0.020
O33 plan-6 C4 0.020
O33 plan-6 HN2 0.020
O33 plan-7 C8 0.020
O33 plan-7 C7 0.020
O33 plan-7 C9 0.020
O33 plan-7 C13 0.020
O33 plan-7 C11 0.020
O33 plan-7 C10 0.020
O33 plan-7 C12 0.020
O33 plan-7 H11 0.020
O33 plan-7 H9 0.020
O33 plan-7 H13 0.020
O33 plan-7 H10 0.020
O33 plan-7 H12 0.020
O33 plan-8 C17 0.020
O33 plan-8 O4 0.020
O33 plan-8 C16 0.020
O33 plan-8 N4 0.020
O33 plan-8 HN4 0.020
O33 plan-9 N3 0.020
O33 plan-9 C6 0.020
O33 plan-9 C16 0.020
O33 plan-9 C14 0.020
O33 plan-10 N4 0.020
O33 plan-10 C17 0.020
O33 plan-10 C32 0.020
O33 plan-10 HN4 0.020
O33 plan-11 C33 0.020
O33 plan-11 C32 0.020
O33 plan-11 C37 0.020
O33 plan-11 C34 0.020
O33 plan-11 C38 0.020
O33 plan-11 C40 0.020
O33 plan-11 C39 0.020
O33 plan-11 H37 0.020
O33 plan-11 H38 0.020
O33 plan-11 C35 0.020
O33 plan-11 H40 0.020
O33 plan-11 H39 0.020
# ------------------------------------------------------
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