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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
AY1 AY1 'ANTIMYCIN A1 ' non-polymer 82 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AY1
#
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
AY1 O1 O O 0.000 0.000 0.000 0.000
AY1 C1 C C1 0.000 -0.035 1.023 0.651
AY1 H1 H H 0.000 0.881 1.519 0.925
AY1 N1 N NH1 0.000 -1.220 1.538 1.032
AY1 HN1 H H 0.000 -1.254 2.431 1.503
AY1 C2 C CR6 0.000 -2.405 0.837 0.775
AY1 C7 C CR6 0.000 -3.615 1.521 0.675
AY1 O2 O OH1 0.000 -3.650 2.870 0.833
AY1 HO2 H H 0.000 -3.524 3.298 -0.024
AY1 C6 C CR6 0.000 -4.785 0.820 0.426
AY1 C5 C CR16 0.000 -4.748 -0.553 0.264
AY1 H5 H H 0.000 -5.662 -1.098 0.064
AY1 C4 C CR16 0.000 -3.547 -1.231 0.357
AY1 H4 H H 0.000 -3.523 -2.306 0.230
AY1 C3 C CR16 0.000 -2.377 -0.541 0.612
AY1 H3 H H 0.000 -1.438 -1.075 0.685
AY1 C8 C CH1 0.000 -6.096 1.556 0.323
AY1 H8 H H 0.000 -6.174 2.281 1.145
AY1 O3 O OH1 0.000 -6.159 2.244 -0.927
AY1 HO3 H H 0.000 -6.090 1.606 -1.650
AY1 N2 N NH1 0.000 -7.204 0.595 0.410
AY1 HN2 H H 0.000 -7.216 -0.347 0.045
AY1 C9 C CH1 0.000 -8.283 1.265 1.124
AY1 H9 H H 0.000 -7.827 2.005 1.796
AY1 C17 C CH1 0.000 -9.091 0.274 1.998
AY1 H17 H H 0.000 -9.037 0.650 3.029
AY1 O7 O OH1 0.000 -8.453 -0.990 1.994
AY1 HO7 H H 0.000 -8.960 -1.604 2.540
AY1 O6 O O2 0.000 -10.471 0.242 1.647
AY1 C15 C CH1 0.000 -10.900 -1.101 1.277
AY1 H15 H H 0.000 -10.023 -1.754 1.174
AY1 C16 C CH3 0.000 -11.827 -1.646 2.383
AY1 H163 H H 0.000 -12.149 -2.624 2.129
AY1 H162 H H 0.000 -11.303 -1.679 3.304
AY1 H161 H H 0.000 -12.672 -1.015 2.484
AY1 C14 C CH1 0.000 -11.698 -1.089 -0.043
AY1 H14 H H 0.000 -12.740 -0.881 0.238
AY1 O8 O O2 -0.500 -11.693 -2.490 -0.591
AY1 C24 C C 0.000 -12.560 -3.342 -0.296
AY1 C25 C CH1 0.000 -12.489 -4.727 -0.887
AY1 H25 H H 0.000 -11.541 -5.202 -0.595
AY1 C27 C CH3 0.000 -12.565 -4.635 -2.412
AY1 H273 H H 0.000 -12.514 -5.608 -2.828
AY1 H272 H H 0.000 -13.478 -4.178 -2.694
AY1 H271 H H 0.000 -11.755 -4.056 -2.773
AY1 C26 C CH3 0.000 -13.660 -5.563 -0.366
AY1 H263 H H 0.000 -13.611 -6.537 -0.779
AY1 H262 H H 0.000 -13.609 -5.626 0.690
AY1 H261 H H 0.000 -14.574 -5.107 -0.648
AY1 O9 O O -0.500 -13.487 -3.044 0.489
AY1 C13 C CH1 0.000 -11.353 -0.085 -1.134
AY1 H13 H H 0.000 -11.738 -0.490 -2.080
AY1 C12 C CH1 0.000 -9.801 0.018 -1.275
AY1 H12 H H 0.000 -9.588 -0.234 -2.324
AY1 O4 O O2 0.000 -9.355 1.376 -1.114
AY1 C10 C CH1 0.000 -9.246 2.035 0.154
AY1 H10 H H 0.000 -10.243 2.094 0.613
AY1 C11 C CH3 0.000 -8.707 3.462 -0.061
AY1 H113 H H 0.000 -8.623 3.957 0.873
AY1 H112 H H 0.000 -7.752 3.418 -0.521
AY1 H111 H H 0.000 -9.371 4.004 -0.685
AY1 O5 O OH1 0.000 -9.105 -0.944 -0.512
AY1 HO5 H H 0.000 -8.155 -0.792 -0.597
AY1 C18 C CH2 0.000 -12.029 1.263 -0.915
AY1 H181 H H 0.000 -11.727 1.954 -1.705
AY1 H182 H H 0.000 -11.730 1.667 0.055
AY1 C19 C CH2 0.000 -13.549 1.082 -0.946
AY1 H191 H H 0.000 -13.849 0.390 -0.157
AY1 H192 H H 0.000 -13.846 0.677 -1.916
AY1 C20 C CH2 0.000 -14.228 2.435 -0.727
AY1 H201 H H 0.000 -13.926 3.125 -1.517
AY1 H202 H H 0.000 -13.929 2.839 0.242
AY1 C21 C CH2 0.000 -15.747 2.254 -0.758
AY1 H211 H H 0.000 -16.047 1.562 0.032
AY1 H212 H H 0.000 -16.044 1.848 -1.728
AY1 C22 C CH2 0.000 -16.426 3.607 -0.539
AY1 H221 H H 0.000 -16.125 4.298 -1.329
AY1 H222 H H 0.000 -16.127 4.012 0.430
AY1 C23 C CH3 0.000 -17.946 3.425 -0.570
AY1 H233 H H 0.000 -18.241 2.754 0.196
AY1 H232 H H 0.000 -18.421 4.361 -0.419
AY1 H231 H H 0.000 -18.239 3.032 -1.511
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
AY1 O1 n/a C1 START
AY1 C1 O1 N1 .
AY1 H1 C1 . .
AY1 N1 C1 C2 .
AY1 HN1 N1 . .
AY1 C2 N1 C7 .
AY1 C7 C2 C6 .
AY1 O2 C7 HO2 .
AY1 HO2 O2 . .
AY1 C6 C7 C8 .
AY1 C5 C6 C4 .
AY1 H5 C5 . .
AY1 C4 C5 C3 .
AY1 H4 C4 . .
AY1 C3 C4 H3 .
AY1 H3 C3 . .
AY1 C8 C6 N2 .
AY1 H8 C8 . .
AY1 O3 C8 HO3 .
AY1 HO3 O3 . .
AY1 N2 C8 C9 .
AY1 HN2 N2 . .
AY1 C9 N2 C17 .
AY1 H9 C9 . .
AY1 C17 C9 O6 .
AY1 H17 C17 . .
AY1 O7 C17 HO7 .
AY1 HO7 O7 . .
AY1 O6 C17 C15 .
AY1 C15 O6 C14 .
AY1 H15 C15 . .
AY1 C16 C15 H161 .
AY1 H163 C16 . .
AY1 H162 C16 . .
AY1 H161 C16 . .
AY1 C14 C15 C13 .
AY1 H14 C14 . .
AY1 O8 C14 C24 .
AY1 C24 O8 O9 .
AY1 C25 C24 C26 .
AY1 H25 C25 . .
AY1 C27 C25 H271 .
AY1 H273 C27 . .
AY1 H272 C27 . .
AY1 H271 C27 . .
AY1 C26 C25 H261 .
AY1 H263 C26 . .
AY1 H262 C26 . .
AY1 H261 C26 . .
AY1 O9 C24 . .
AY1 C13 C14 C18 .
AY1 H13 C13 . .
AY1 C12 C13 O5 .
AY1 H12 C12 . .
AY1 O4 C12 C10 .
AY1 C10 O4 C11 .
AY1 H10 C10 . .
AY1 C11 C10 H111 .
AY1 H113 C11 . .
AY1 H112 C11 . .
AY1 H111 C11 . .
AY1 O5 C12 HO5 .
AY1 HO5 O5 . .
AY1 C18 C13 C19 .
AY1 H181 C18 . .
AY1 H182 C18 . .
AY1 C19 C18 C20 .
AY1 H191 C19 . .
AY1 H192 C19 . .
AY1 C20 C19 C21 .
AY1 H201 C20 . .
AY1 H202 C20 . .
AY1 C21 C20 C22 .
AY1 H211 C21 . .
AY1 H212 C21 . .
AY1 C22 C21 C23 .
AY1 H221 C22 . .
AY1 H222 C22 . .
AY1 C23 C22 H231 .
AY1 H233 C23 . .
AY1 H232 C23 . .
AY1 H231 C23 . END
AY1 C2 C3 . ADD
AY1 C9 C10 . 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
AY1 N1 C1 single 1.330 0.020
AY1 C1 O1 double 1.220 0.020
AY1 H1 C1 single 1.077 0.020
AY1 C2 C3 double 1.390 0.020
AY1 C7 C2 single 1.487 0.020
AY1 C2 N1 single 1.350 0.020
AY1 C3 C4 single 1.390 0.020
AY1 H3 C3 single 1.083 0.020
AY1 C5 C6 single 1.390 0.020
AY1 C4 C5 double 1.390 0.020
AY1 H5 C5 single 1.083 0.020
AY1 O5 C12 single 1.432 0.020
AY1 HO5 O5 single 0.967 0.020
AY1 C6 C7 double 1.487 0.020
AY1 C8 C6 single 1.480 0.020
AY1 O2 C7 single 1.362 0.020
AY1 N2 C8 single 1.450 0.020
AY1 O3 C8 single 1.432 0.020
AY1 H8 C8 single 1.099 0.020
AY1 C9 N2 single 1.450 0.020
AY1 C9 C10 single 1.524 0.020
AY1 C17 C9 single 1.524 0.020
AY1 H9 C9 single 1.099 0.020
AY1 O9 C24 deloc 1.220 0.020
AY1 C11 C10 single 1.524 0.020
AY1 H111 C11 single 1.059 0.020
AY1 H112 C11 single 1.059 0.020
AY1 H113 C11 single 1.059 0.020
AY1 C12 C13 single 1.524 0.020
AY1 O4 C12 single 1.426 0.020
AY1 H12 C12 single 1.099 0.020
AY1 C13 C14 single 1.524 0.020
AY1 C18 C13 single 1.524 0.020
AY1 H13 C13 single 1.099 0.020
AY1 C14 C15 single 1.524 0.020
AY1 O8 C14 single 1.426 0.020
AY1 H14 C14 single 1.099 0.020
AY1 H4 C4 single 1.083 0.020
AY1 HN1 N1 single 1.010 0.020
AY1 HN2 N2 single 1.010 0.020
AY1 HO2 O2 single 0.967 0.020
AY1 HO3 O3 single 0.967 0.020
AY1 C10 O4 single 1.426 0.020
AY1 H10 C10 single 1.099 0.020
AY1 C15 O6 single 1.426 0.020
AY1 O6 C17 single 1.426 0.020
AY1 C16 C15 single 1.524 0.020
AY1 H15 C15 single 1.099 0.020
AY1 H161 C16 single 1.059 0.020
AY1 H162 C16 single 1.059 0.020
AY1 H163 C16 single 1.059 0.020
AY1 O7 C17 single 1.432 0.020
AY1 H17 C17 single 1.099 0.020
AY1 C19 C18 single 1.524 0.020
AY1 H181 C18 single 1.092 0.020
AY1 H182 C18 single 1.092 0.020
AY1 C20 C19 single 1.524 0.020
AY1 H191 C19 single 1.092 0.020
AY1 H192 C19 single 1.092 0.020
AY1 C21 C20 single 1.524 0.020
AY1 H201 C20 single 1.092 0.020
AY1 H202 C20 single 1.092 0.020
AY1 HO7 O7 single 0.967 0.020
AY1 C24 O8 deloc 1.454 0.020
AY1 C22 C21 single 1.524 0.020
AY1 H211 C21 single 1.092 0.020
AY1 H212 C21 single 1.092 0.020
AY1 C23 C22 single 1.513 0.020
AY1 H221 C22 single 1.092 0.020
AY1 H222 C22 single 1.092 0.020
AY1 H231 C23 single 1.059 0.020
AY1 H232 C23 single 1.059 0.020
AY1 H233 C23 single 1.059 0.020
AY1 C25 C24 single 1.500 0.020
AY1 C26 C25 single 1.524 0.020
AY1 C27 C25 single 1.524 0.020
AY1 H25 C25 single 1.099 0.020
AY1 H261 C26 single 1.059 0.020
AY1 H262 C26 single 1.059 0.020
AY1 H263 C26 single 1.059 0.020
AY1 H271 C27 single 1.059 0.020
AY1 H272 C27 single 1.059 0.020
AY1 H273 C27 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
AY1 O1 C1 H1 123.000 3.000
AY1 O1 C1 N1 120.000 3.000
AY1 H1 C1 N1 120.000 3.000
AY1 C1 N1 HN1 120.000 3.000
AY1 C1 N1 C2 120.000 3.000
AY1 HN1 N1 C2 120.000 3.000
AY1 N1 C2 C7 120.000 3.000
AY1 N1 C2 C3 120.000 3.000
AY1 C7 C2 C3 120.000 3.000
AY1 C2 C7 O2 120.000 3.000
AY1 C2 C7 C6 120.000 3.000
AY1 O2 C7 C6 120.000 3.000
AY1 C7 O2 HO2 109.470 3.000
AY1 C7 C6 C5 120.000 3.000
AY1 C7 C6 C8 120.000 3.000
AY1 C5 C6 C8 120.000 3.000
AY1 C6 C5 H5 120.000 3.000
AY1 C6 C5 C4 120.000 3.000
AY1 H5 C5 C4 120.000 3.000
AY1 C5 C4 H4 120.000 3.000
AY1 C5 C4 C3 120.000 3.000
AY1 H4 C4 C3 120.000 3.000
AY1 C4 C3 H3 120.000 3.000
AY1 C4 C3 C2 120.000 3.000
AY1 H3 C3 C2 120.000 3.000
AY1 C6 C8 H8 109.470 3.000
AY1 C6 C8 O3 109.470 3.000
AY1 C6 C8 N2 109.470 3.000
AY1 H8 C8 O3 109.470 3.000
AY1 H8 C8 N2 108.550 3.000
AY1 O3 C8 N2 109.470 3.000
AY1 C8 O3 HO3 109.470 3.000
AY1 C8 N2 HN2 118.500 3.000
AY1 C8 N2 C9 120.000 3.000
AY1 HN2 N2 C9 118.500 3.000
AY1 N2 C9 H9 108.550 3.000
AY1 N2 C9 C17 110.000 3.000
AY1 N2 C9 C10 110.000 3.000
AY1 H9 C9 C17 108.340 3.000
AY1 H9 C9 C10 108.340 3.000
AY1 C17 C9 C10 111.000 3.000
AY1 C9 C17 H17 108.340 3.000
AY1 C9 C17 O7 109.470 3.000
AY1 C9 C17 O6 109.470 3.000
AY1 H17 C17 O7 109.470 3.000
AY1 H17 C17 O6 109.470 3.000
AY1 O7 C17 O6 109.470 3.000
AY1 C17 O7 HO7 109.470 3.000
AY1 C17 O6 C15 111.800 3.000
AY1 O6 C15 H15 109.470 3.000
AY1 O6 C15 C16 109.470 3.000
AY1 O6 C15 C14 109.470 3.000
AY1 H15 C15 C16 108.340 3.000
AY1 H15 C15 C14 108.340 3.000
AY1 C16 C15 C14 111.000 3.000
AY1 C15 C16 H163 109.470 3.000
AY1 C15 C16 H162 109.470 3.000
AY1 C15 C16 H161 109.470 3.000
AY1 H163 C16 H162 109.470 3.000
AY1 H163 C16 H161 109.470 3.000
AY1 H162 C16 H161 109.470 3.000
AY1 C15 C14 H14 108.340 3.000
AY1 C15 C14 O8 109.470 3.000
AY1 C15 C14 C13 111.000 3.000
AY1 H14 C14 O8 109.470 3.000
AY1 H14 C14 C13 108.340 3.000
AY1 O8 C14 C13 109.470 3.000
AY1 C14 O8 C24 111.800 3.000
AY1 O8 C24 C25 120.000 3.000
AY1 O8 C24 O9 119.000 3.000
AY1 C25 C24 O9 120.500 3.000
AY1 C24 C25 H25 108.810 3.000
AY1 C24 C25 C27 109.470 3.000
AY1 C24 C25 C26 109.470 3.000
AY1 H25 C25 C27 108.340 3.000
AY1 H25 C25 C26 108.340 3.000
AY1 C27 C25 C26 111.000 3.000
AY1 C25 C27 H273 109.470 3.000
AY1 C25 C27 H272 109.470 3.000
AY1 C25 C27 H271 109.470 3.000
AY1 H273 C27 H272 109.470 3.000
AY1 H273 C27 H271 109.470 3.000
AY1 H272 C27 H271 109.470 3.000
AY1 C25 C26 H263 109.470 3.000
AY1 C25 C26 H262 109.470 3.000
AY1 C25 C26 H261 109.470 3.000
AY1 H263 C26 H262 109.470 3.000
AY1 H263 C26 H261 109.470 3.000
AY1 H262 C26 H261 109.470 3.000
AY1 C14 C13 H13 108.340 3.000
AY1 C14 C13 C12 111.000 3.000
AY1 C14 C13 C18 111.000 3.000
AY1 H13 C13 C12 108.340 3.000
AY1 H13 C13 C18 108.340 3.000
AY1 C12 C13 C18 111.000 3.000
AY1 C13 C12 H12 108.340 3.000
AY1 C13 C12 O4 109.470 3.000
AY1 C13 C12 O5 109.470 3.000
AY1 H12 C12 O4 109.470 3.000
AY1 H12 C12 O5 109.470 3.000
AY1 O4 C12 O5 109.470 3.000
AY1 C12 O4 C10 111.800 3.000
AY1 O4 C10 H10 109.470 3.000
AY1 O4 C10 C11 109.470 3.000
AY1 O4 C10 C9 109.470 3.000
AY1 H10 C10 C11 108.340 3.000
AY1 H10 C10 C9 108.340 3.000
AY1 C11 C10 C9 111.000 3.000
AY1 C10 C11 H113 109.470 3.000
AY1 C10 C11 H112 109.470 3.000
AY1 C10 C11 H111 109.470 3.000
AY1 H113 C11 H112 109.470 3.000
AY1 H113 C11 H111 109.470 3.000
AY1 H112 C11 H111 109.470 3.000
AY1 C12 O5 HO5 109.470 3.000
AY1 C13 C18 H181 109.470 3.000
AY1 C13 C18 H182 109.470 3.000
AY1 C13 C18 C19 111.000 3.000
AY1 H181 C18 H182 107.900 3.000
AY1 H181 C18 C19 109.470 3.000
AY1 H182 C18 C19 109.470 3.000
AY1 C18 C19 H191 109.470 3.000
AY1 C18 C19 H192 109.470 3.000
AY1 C18 C19 C20 111.000 3.000
AY1 H191 C19 H192 107.900 3.000
AY1 H191 C19 C20 109.470 3.000
AY1 H192 C19 C20 109.470 3.000
AY1 C19 C20 H201 109.470 3.000
AY1 C19 C20 H202 109.470 3.000
AY1 C19 C20 C21 111.000 3.000
AY1 H201 C20 H202 107.900 3.000
AY1 H201 C20 C21 109.470 3.000
AY1 H202 C20 C21 109.470 3.000
AY1 C20 C21 H211 109.470 3.000
AY1 C20 C21 H212 109.470 3.000
AY1 C20 C21 C22 111.000 3.000
AY1 H211 C21 H212 107.900 3.000
AY1 H211 C21 C22 109.470 3.000
AY1 H212 C21 C22 109.470 3.000
AY1 C21 C22 H221 109.470 3.000
AY1 C21 C22 H222 109.470 3.000
AY1 C21 C22 C23 111.000 3.000
AY1 H221 C22 H222 107.900 3.000
AY1 H221 C22 C23 109.470 3.000
AY1 H222 C22 C23 109.470 3.000
AY1 C22 C23 H233 109.470 3.000
AY1 C22 C23 H232 109.470 3.000
AY1 C22 C23 H231 109.470 3.000
AY1 H233 C23 H232 109.470 3.000
AY1 H233 C23 H231 109.470 3.000
AY1 H232 C23 H231 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
AY1 var_1 O1 C1 N1 C2 5.401 20.000 1
AY1 var_2 C1 N1 C2 C7 -155.281 20.000 1
AY1 CONST_1 N1 C2 C3 C4 180.000 0.000 0
AY1 CONST_2 N1 C2 C7 C6 180.000 0.000 0
AY1 var_3 C2 C7 O2 HO2 90.009 20.000 1
AY1 CONST_3 C2 C7 C6 C8 180.000 0.000 0
AY1 CONST_4 C7 C6 C5 C4 0.000 0.000 0
AY1 CONST_5 C6 C5 C4 C3 0.000 0.000 0
AY1 CONST_6 C5 C4 C3 C2 0.000 0.000 0
AY1 var_4 C7 C6 C8 N2 -165.302 20.000 1
AY1 var_5 C6 C8 O3 HO3 60.034 20.000 1
AY1 var_6 C6 C8 N2 C9 144.984 20.000 3
AY1 var_7 C8 N2 C9 C17 -146.155 20.000 3
AY1 var_8 N2 C9 C10 O4 32.331 20.000 3
AY1 var_9 N2 C9 C17 O6 -121.267 20.000 3
AY1 var_10 C9 C17 O7 HO7 -179.990 20.000 1
AY1 var_11 C9 C17 O6 C15 122.328 20.000 1
AY1 var_12 C17 O6 C15 C14 -131.853 20.000 1
AY1 var_13 O6 C15 C16 H161 59.977 20.000 3
AY1 var_14 O6 C15 C14 C13 33.251 20.000 3
AY1 var_15 C15 C14 O8 C24 88.997 20.000 1
AY1 var_16 C14 O8 C24 O9 0.011 20.000 1
AY1 var_17 O8 C24 C25 C26 -179.994 20.000 3
AY1 var_18 C24 C25 C27 H271 59.984 20.000 3
AY1 var_19 C24 C25 C26 H261 60.044 20.000 3
AY1 var_20 C15 C14 C13 C18 -84.452 20.000 3
AY1 var_21 C14 C13 C12 O5 7.879 20.000 3
AY1 var_22 C13 C12 O4 C10 76.942 20.000 1
AY1 var_23 C12 O4 C10 C11 178.685 20.000 1
AY1 var_24 O4 C10 C11 H111 60.022 20.000 3
AY1 var_25 C13 C12 O5 HO5 -176.374 20.000 1
AY1 var_26 C14 C13 C18 C19 -61.616 20.000 3
AY1 var_27 C13 C18 C19 C20 -179.999 20.000 3
AY1 var_28 C18 C19 C20 C21 -179.997 20.000 3
AY1 var_29 C19 C20 C21 C22 -179.994 20.000 3
AY1 var_30 C20 C21 C22 C23 -179.996 20.000 3
AY1 var_31 C21 C22 C23 H231 -60.002 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
AY1 chir_01 C8 C6 N2 O3 positiv
AY1 chir_02 C9 N2 C10 C17 negativ
AY1 chir_03 C12 O5 C13 O4 negativ
AY1 chir_04 C13 C12 C14 C18 negativ
AY1 chir_05 C14 C13 C15 O8 positiv
AY1 chir_06 C10 C9 C11 O4 negativ
AY1 chir_07 C15 C14 O6 C16 negativ
AY1 chir_08 C17 C9 O6 O7 negativ
AY1 chir_09 C25 C24 C26 C27 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
AY1 plan-1 C1 0.020
AY1 plan-1 N1 0.020
AY1 plan-1 O1 0.020
AY1 plan-1 H1 0.020
AY1 plan-1 HN1 0.020
AY1 plan-2 C2 0.020
AY1 plan-2 C3 0.020
AY1 plan-2 C7 0.020
AY1 plan-2 N1 0.020
AY1 plan-2 C5 0.020
AY1 plan-2 C6 0.020
AY1 plan-2 C4 0.020
AY1 plan-2 H3 0.020
AY1 plan-2 H5 0.020
AY1 plan-2 C8 0.020
AY1 plan-2 O2 0.020
AY1 plan-2 H4 0.020
AY1 plan-2 HN1 0.020
AY1 plan-3 N1 0.020
AY1 plan-3 C1 0.020
AY1 plan-3 C2 0.020
AY1 plan-3 HN1 0.020
AY1 plan-3 H1 0.020
AY1 plan-4 N2 0.020
AY1 plan-4 C8 0.020
AY1 plan-4 C9 0.020
AY1 plan-4 HN2 0.020
AY1 plan-5 C24 0.020
AY1 plan-5 O9 0.020
AY1 plan-5 O8 0.020
AY1 plan-5 C25 0.020
# ------------------------------------------------------
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