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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
MUT MUT '(5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1' non-polymer 84 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MUT
#
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
MUT O45 O O 0.000 0.000 0.000 0.000
MUT C46 C C 0.000 0.307 -0.281 1.161
MUT C47 C CH3 0.000 1.747 -0.606 1.436
MUT H473 H H 0.000 2.287 -0.618 0.525
MUT H472 H H 0.000 2.158 0.128 2.080
MUT H471 H H 0.000 1.813 -1.557 1.898
MUT C41 C CR6 0.000 -0.616 -0.317 2.283
MUT C40 C CR16 0.000 -0.154 -0.646 3.557
MUT H40 H H 0.000 0.894 -0.874 3.710
MUT C45 C CR16 0.000 -1.039 -0.681 4.633
MUT H45 H H 0.000 -0.679 -0.936 5.622
MUT C44 C CR16 0.000 -2.388 -0.387 4.437
MUT H44 H H 0.000 -3.074 -0.415 5.275
MUT C42 C CR16 0.000 -1.966 -0.023 2.086
MUT H42 H H 0.000 -2.323 0.232 1.096
MUT C43 C CR6 0.000 -2.859 -0.058 3.161
MUT N24 N N 0.000 -4.237 0.243 2.960
MUT C26 C C 0.000 -5.249 0.256 3.915
MUT O27 O O 0.000 -5.193 0.003 5.110
MUT O28 O O2 0.000 -6.440 0.593 3.313
MUT C25 C CH2 0.000 -4.787 0.518 1.660
MUT H251 H H 0.000 -4.819 -0.372 1.027
MUT H252 H H 0.000 -4.248 1.313 1.141
MUT C29 C CH1 0.000 -6.193 0.974 1.961
MUT H29 H H 0.000 -6.270 2.065 1.853
MUT C21 C C 0.000 -7.219 0.298 1.111
MUT O22 O O 0.000 -8.034 -0.455 1.633
MUT N20 N NH1 0.000 -7.129 0.609 -0.229
MUT HN20 H H 0.000 -6.405 1.247 -0.528
MUT C19 C CH1 0.000 -8.024 0.064 -1.229
MUT H19 H H 0.000 -8.995 -0.118 -0.749
MUT C32 C CH2 0.000 -8.233 1.115 -2.337
MUT H321 H H 0.000 -8.657 0.596 -3.199
MUT H322 H H 0.000 -7.249 1.509 -2.598
MUT C38 C CR6 0.000 -9.140 2.252 -1.936
MUT C37 C CR16 0.000 -8.594 3.383 -1.349
MUT H37 H H 0.000 -7.527 3.450 -1.178
MUT C36 C CR16 0.000 -9.434 4.435 -0.979
MUT H36 H H 0.000 -9.019 5.323 -0.519
MUT C35 C CR16 0.000 -10.807 4.342 -1.202
MUT H35 H H 0.000 -11.459 5.158 -0.915
MUT C34 C CR16 0.000 -11.343 3.198 -1.794
MUT H34 H H 0.000 -12.409 3.126 -1.967
MUT C33 C CR16 0.000 -10.503 2.147 -2.164
MUT H33 H H 0.000 -10.913 1.256 -2.624
MUT C17 C CH1 0.000 -7.495 -1.290 -1.754
MUT H17 H H 0.000 -8.210 -1.684 -2.490
MUT O18 O OH1 0.000 -7.405 -2.211 -0.668
MUT HO18 H H 0.000 -8.282 -2.569 -0.476
MUT C16 C CH2 0.000 -6.125 -1.160 -2.425
MUT H161 H H 0.000 -5.408 -0.756 -1.707
MUT H162 H H 0.000 -6.204 -0.483 -3.279
MUT N11 N NT 0.000 -5.666 -2.490 -2.889
MUT C12 C CH2 0.000 -4.276 -2.786 -2.450
MUT H121 H H 0.000 -3.646 -1.933 -2.712
MUT H122 H H 0.000 -3.929 -3.672 -2.987
MUT C13 C CH1 0.000 -4.198 -3.038 -0.940
MUT H13 H H 0.000 -4.582 -2.138 -0.440
MUT C15 C CH3 0.000 -2.759 -3.240 -0.466
MUT H153 H H 0.000 -2.166 -2.418 -0.773
MUT H152 H H 0.000 -2.741 -3.312 0.591
MUT H151 H H 0.000 -2.370 -4.132 -0.886
MUT C14 C CH3 0.000 -5.079 -4.209 -0.500
MUT H143 H H 0.000 -5.086 -4.270 0.558
MUT H142 H H 0.000 -6.068 -4.060 -0.851
MUT H141 H H 0.000 -4.696 -5.111 -0.902
MUT S8 S ST 0.000 -6.132 -3.000 -4.471
MUT O9 O OS 0.000 -7.459 -2.492 -4.768
MUT O10 O OS 0.000 -5.859 -4.416 -4.625
MUT C5 C CR6 0.000 -4.991 -2.128 -5.508
MUT C6 C CR16 0.000 -3.787 -2.725 -5.832
MUT H6 H H 0.000 -3.545 -3.711 -5.456
MUT C7 C CR16 0.000 -2.889 -2.040 -6.650
MUT H7 H H 0.000 -1.941 -2.494 -6.913
MUT C2 C CR6 0.000 -3.211 -0.770 -7.130
MUT O19 O O2 0.000 -2.335 -0.102 -7.929
MUT C18 C CH3 0.000 -2.728 1.192 -8.384
MUT H183 H H 0.000 -2.059 1.919 -8.003
MUT H182 H H 0.000 -2.709 1.215 -9.442
MUT H181 H H 0.000 -3.709 1.403 -8.044
MUT C3 C CR16 0.000 -4.432 -0.186 -6.792
MUT H3 H H 0.000 -4.682 0.800 -7.164
MUT C4 C CR16 0.000 -5.330 -0.871 -5.973
MUT H4 H H 0.000 -6.280 -0.425 -5.706
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
MUT O45 n/a C46 START
MUT C46 O45 C41 .
MUT C47 C46 H471 .
MUT H473 C47 . .
MUT H472 C47 . .
MUT H471 C47 . .
MUT C41 C46 C42 .
MUT C40 C41 C45 .
MUT H40 C40 . .
MUT C45 C40 C44 .
MUT H45 C45 . .
MUT C44 C45 H44 .
MUT H44 C44 . .
MUT C42 C41 C43 .
MUT H42 C42 . .
MUT C43 C42 N24 .
MUT N24 C43 C25 .
MUT C26 N24 O28 .
MUT O27 C26 . .
MUT O28 C26 . .
MUT C25 N24 C29 .
MUT H251 C25 . .
MUT H252 C25 . .
MUT C29 C25 C21 .
MUT H29 C29 . .
MUT C21 C29 N20 .
MUT O22 C21 . .
MUT N20 C21 C19 .
MUT HN20 N20 . .
MUT C19 N20 C17 .
MUT H19 C19 . .
MUT C32 C19 C38 .
MUT H321 C32 . .
MUT H322 C32 . .
MUT C38 C32 C37 .
MUT C37 C38 C36 .
MUT H37 C37 . .
MUT C36 C37 C35 .
MUT H36 C36 . .
MUT C35 C36 C34 .
MUT H35 C35 . .
MUT C34 C35 C33 .
MUT H34 C34 . .
MUT C33 C34 H33 .
MUT H33 C33 . .
MUT C17 C19 C16 .
MUT H17 C17 . .
MUT O18 C17 HO18 .
MUT HO18 O18 . .
MUT C16 C17 N11 .
MUT H161 C16 . .
MUT H162 C16 . .
MUT N11 C16 S8 .
MUT C12 N11 C13 .
MUT H121 C12 . .
MUT H122 C12 . .
MUT C13 C12 C14 .
MUT H13 C13 . .
MUT C15 C13 H151 .
MUT H153 C15 . .
MUT H152 C15 . .
MUT H151 C15 . .
MUT C14 C13 H141 .
MUT H143 C14 . .
MUT H142 C14 . .
MUT H141 C14 . .
MUT S8 N11 C5 .
MUT O9 S8 . .
MUT O10 S8 . .
MUT C5 S8 C6 .
MUT C6 C5 C7 .
MUT H6 C6 . .
MUT C7 C6 C2 .
MUT H7 C7 . .
MUT C2 C7 C3 .
MUT O19 C2 C18 .
MUT C18 O19 H181 .
MUT H183 C18 . .
MUT H182 C18 . .
MUT H181 C18 . .
MUT C3 C2 C4 .
MUT H3 C3 . .
MUT C4 C3 H4 .
MUT H4 C4 . END
MUT C5 C4 . ADD
MUT C38 C33 . ADD
MUT C29 O28 . ADD
MUT C43 C44 . 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
MUT O9 S8 double 1.436 0.020
MUT O10 S8 double 1.436 0.020
MUT S8 N11 single 1.610 0.020
MUT C5 S8 single 1.595 0.020
MUT C5 C4 double 1.390 0.020
MUT C6 C5 single 1.390 0.020
MUT C4 C3 single 1.390 0.020
MUT H4 C4 single 1.083 0.020
MUT C3 C2 double 1.390 0.020
MUT H3 C3 single 1.083 0.020
MUT C2 C7 single 1.390 0.020
MUT O19 C2 single 1.370 0.020
MUT C18 O19 single 1.426 0.020
MUT H181 C18 single 1.059 0.020
MUT H182 C18 single 1.059 0.020
MUT H183 C18 single 1.059 0.020
MUT C7 C6 double 1.390 0.020
MUT H7 C7 single 1.083 0.020
MUT H6 C6 single 1.083 0.020
MUT N11 C16 single 1.469 0.020
MUT C12 N11 single 1.469 0.020
MUT C13 C12 single 1.524 0.020
MUT H121 C12 single 1.092 0.020
MUT H122 C12 single 1.092 0.020
MUT C14 C13 single 1.524 0.020
MUT C15 C13 single 1.524 0.020
MUT H13 C13 single 1.099 0.020
MUT H141 C14 single 1.059 0.020
MUT H142 C14 single 1.059 0.020
MUT H143 C14 single 1.059 0.020
MUT H151 C15 single 1.059 0.020
MUT H152 C15 single 1.059 0.020
MUT H153 C15 single 1.059 0.020
MUT C16 C17 single 1.524 0.020
MUT H161 C16 single 1.092 0.020
MUT H162 C16 single 1.092 0.020
MUT C17 C19 single 1.524 0.020
MUT O18 C17 single 1.432 0.020
MUT H17 C17 single 1.099 0.020
MUT HO18 O18 single 0.967 0.020
MUT C19 N20 single 1.450 0.020
MUT C32 C19 single 1.524 0.020
MUT H19 C19 single 1.099 0.020
MUT C38 C32 single 1.511 0.020
MUT H321 C32 single 1.092 0.020
MUT H322 C32 single 1.092 0.020
MUT C37 C38 double 1.390 0.020
MUT C38 C33 single 1.390 0.020
MUT C33 C34 double 1.390 0.020
MUT H33 C33 single 1.083 0.020
MUT C34 C35 single 1.390 0.020
MUT H34 C34 single 1.083 0.020
MUT C35 C36 double 1.390 0.020
MUT H35 C35 single 1.083 0.020
MUT C36 C37 single 1.390 0.020
MUT H36 C36 single 1.083 0.020
MUT H37 C37 single 1.083 0.020
MUT N20 C21 single 1.330 0.020
MUT HN20 N20 single 1.010 0.020
MUT C21 C29 single 1.500 0.020
MUT O22 C21 double 1.220 0.020
MUT C29 C25 single 1.524 0.020
MUT C29 O28 single 1.426 0.020
MUT H29 C29 single 1.099 0.020
MUT O28 C26 single 1.454 0.020
MUT C26 N24 single 1.330 0.020
MUT O27 C26 double 1.220 0.020
MUT C25 N24 single 1.455 0.020
MUT H251 C25 single 1.092 0.020
MUT H252 C25 single 1.092 0.020
MUT N24 C43 single 1.400 0.020
MUT C43 C42 double 1.390 0.020
MUT C43 C44 single 1.390 0.020
MUT C44 C45 double 1.390 0.020
MUT H44 C44 single 1.083 0.020
MUT C45 C40 single 1.390 0.020
MUT H45 C45 single 1.083 0.020
MUT C40 C41 double 1.390 0.020
MUT H40 C40 single 1.083 0.020
MUT C42 C41 single 1.390 0.020
MUT H42 C42 single 1.083 0.020
MUT C41 C46 single 1.500 0.020
MUT C47 C46 single 1.500 0.020
MUT C46 O45 double 1.220 0.020
MUT H471 C47 single 1.059 0.020
MUT H472 C47 single 1.059 0.020
MUT H473 C47 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
MUT O45 C46 C47 123.000 3.000
MUT O45 C46 C41 120.500 3.000
MUT C47 C46 C41 120.000 3.000
MUT C46 C47 H473 109.470 3.000
MUT C46 C47 H472 109.470 3.000
MUT C46 C47 H471 109.470 3.000
MUT H473 C47 H472 109.470 3.000
MUT H473 C47 H471 109.470 3.000
MUT H472 C47 H471 109.470 3.000
MUT C46 C41 C40 120.000 3.000
MUT C46 C41 C42 120.000 3.000
MUT C40 C41 C42 120.000 3.000
MUT C41 C40 H40 120.000 3.000
MUT C41 C40 C45 120.000 3.000
MUT H40 C40 C45 120.000 3.000
MUT C40 C45 H45 120.000 3.000
MUT C40 C45 C44 120.000 3.000
MUT H45 C45 C44 120.000 3.000
MUT C45 C44 H44 120.000 3.000
MUT C45 C44 C43 120.000 3.000
MUT H44 C44 C43 120.000 3.000
MUT C41 C42 H42 120.000 3.000
MUT C41 C42 C43 120.000 3.000
MUT H42 C42 C43 120.000 3.000
MUT C42 C43 N24 120.000 3.000
MUT C42 C43 C44 120.000 3.000
MUT N24 C43 C44 120.000 3.000
MUT C43 N24 C26 120.000 3.000
MUT C43 N24 C25 120.000 3.000
MUT C26 N24 C25 127.000 3.000
MUT N24 C26 O27 123.000 3.000
MUT N24 C26 O28 120.000 3.000
MUT O27 C26 O28 119.000 3.000
MUT C26 O28 C29 111.800 3.000
MUT N24 C25 H251 109.470 3.000
MUT N24 C25 H252 109.470 3.000
MUT N24 C25 C29 105.000 3.000
MUT H251 C25 H252 107.900 3.000
MUT H251 C25 C29 109.470 3.000
MUT H252 C25 C29 109.470 3.000
MUT C25 C29 H29 108.340 3.000
MUT C25 C29 C21 109.470 3.000
MUT C25 C29 O28 109.470 3.000
MUT H29 C29 C21 108.810 3.000
MUT H29 C29 O28 109.470 3.000
MUT C21 C29 O28 109.470 3.000
MUT C29 C21 O22 120.500 3.000
MUT C29 C21 N20 116.500 3.000
MUT O22 C21 N20 123.000 3.000
MUT C21 N20 HN20 120.000 3.000
MUT C21 N20 C19 121.500 3.000
MUT HN20 N20 C19 118.500 3.000
MUT N20 C19 H19 108.550 3.000
MUT N20 C19 C32 110.000 3.000
MUT N20 C19 C17 110.000 3.000
MUT H19 C19 C32 108.340 3.000
MUT H19 C19 C17 108.340 3.000
MUT C32 C19 C17 111.000 3.000
MUT C19 C32 H321 109.470 3.000
MUT C19 C32 H322 109.470 3.000
MUT C19 C32 C38 109.470 3.000
MUT H321 C32 H322 107.900 3.000
MUT H321 C32 C38 109.470 3.000
MUT H322 C32 C38 109.470 3.000
MUT C32 C38 C37 120.000 3.000
MUT C32 C38 C33 120.000 3.000
MUT C37 C38 C33 120.000 3.000
MUT C38 C37 H37 120.000 3.000
MUT C38 C37 C36 120.000 3.000
MUT H37 C37 C36 120.000 3.000
MUT C37 C36 H36 120.000 3.000
MUT C37 C36 C35 120.000 3.000
MUT H36 C36 C35 120.000 3.000
MUT C36 C35 H35 120.000 3.000
MUT C36 C35 C34 120.000 3.000
MUT H35 C35 C34 120.000 3.000
MUT C35 C34 H34 120.000 3.000
MUT C35 C34 C33 120.000 3.000
MUT H34 C34 C33 120.000 3.000
MUT C34 C33 H33 120.000 3.000
MUT C34 C33 C38 120.000 3.000
MUT H33 C33 C38 120.000 3.000
MUT C19 C17 H17 108.340 3.000
MUT C19 C17 O18 109.470 3.000
MUT C19 C17 C16 111.000 3.000
MUT H17 C17 O18 109.470 3.000
MUT H17 C17 C16 108.340 3.000
MUT O18 C17 C16 109.470 3.000
MUT C17 O18 HO18 109.470 3.000
MUT C17 C16 H161 109.470 3.000
MUT C17 C16 H162 109.470 3.000
MUT C17 C16 N11 109.500 3.000
MUT H161 C16 H162 107.900 3.000
MUT H161 C16 N11 109.470 3.000
MUT H162 C16 N11 109.470 3.000
MUT C16 N11 C12 109.470 3.000
MUT C16 N11 S8 109.500 3.000
MUT C12 N11 S8 109.500 3.000
MUT N11 C12 H121 109.470 3.000
MUT N11 C12 H122 109.470 3.000
MUT N11 C12 C13 109.500 3.000
MUT H121 C12 H122 107.900 3.000
MUT H121 C12 C13 109.470 3.000
MUT H122 C12 C13 109.470 3.000
MUT C12 C13 H13 108.340 3.000
MUT C12 C13 C15 111.000 3.000
MUT C12 C13 C14 111.000 3.000
MUT H13 C13 C15 108.340 3.000
MUT H13 C13 C14 108.340 3.000
MUT C15 C13 C14 111.000 3.000
MUT C13 C15 H153 109.470 3.000
MUT C13 C15 H152 109.470 3.000
MUT C13 C15 H151 109.470 3.000
MUT H153 C15 H152 109.470 3.000
MUT H153 C15 H151 109.470 3.000
MUT H152 C15 H151 109.470 3.000
MUT C13 C14 H143 109.470 3.000
MUT C13 C14 H142 109.470 3.000
MUT C13 C14 H141 109.470 3.000
MUT H143 C14 H142 109.470 3.000
MUT H143 C14 H141 109.470 3.000
MUT H142 C14 H141 109.470 3.000
MUT N11 S8 O9 109.500 3.000
MUT N11 S8 O10 109.500 3.000
MUT N11 S8 C5 109.500 3.000
MUT O9 S8 O10 109.500 3.000
MUT O9 S8 C5 109.500 3.000
MUT O10 S8 C5 109.500 3.000
MUT S8 C5 C6 120.000 3.000
MUT S8 C5 C4 120.000 3.000
MUT C6 C5 C4 120.000 3.000
MUT C5 C6 H6 120.000 3.000
MUT C5 C6 C7 120.000 3.000
MUT H6 C6 C7 120.000 3.000
MUT C6 C7 H7 120.000 3.000
MUT C6 C7 C2 120.000 3.000
MUT H7 C7 C2 120.000 3.000
MUT C7 C2 O19 120.000 3.000
MUT C7 C2 C3 120.000 3.000
MUT O19 C2 C3 120.000 3.000
MUT C2 O19 C18 120.000 3.000
MUT O19 C18 H183 109.470 3.000
MUT O19 C18 H182 109.470 3.000
MUT O19 C18 H181 109.470 3.000
MUT H183 C18 H182 109.470 3.000
MUT H183 C18 H181 109.470 3.000
MUT H182 C18 H181 109.470 3.000
MUT C2 C3 H3 120.000 3.000
MUT C2 C3 C4 120.000 3.000
MUT H3 C3 C4 120.000 3.000
MUT C3 C4 H4 120.000 3.000
MUT C3 C4 C5 120.000 3.000
MUT H4 C4 C5 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
MUT var_1 O45 C46 C47 H471 -124.755 20.000 1
MUT var_2 O45 C46 C41 C42 0.232 20.000 1
MUT CONST_1 C46 C41 C40 C45 180.000 0.000 0
MUT CONST_2 C41 C40 C45 C44 0.000 0.000 0
MUT CONST_3 C40 C45 C44 C43 0.000 0.000 0
MUT CONST_4 C46 C41 C42 C43 180.000 0.000 0
MUT CONST_5 C41 C42 C43 N24 180.000 0.000 0
MUT CONST_6 C42 C43 C44 C45 0.000 0.000 0
MUT var_3 C42 C43 N24 C25 3.560 20.000 1
MUT CONST_7 C43 N24 C26 O28 180.000 0.000 0
MUT var_4 N24 C26 O28 C29 0.000 20.000 1
MUT var_5 C43 N24 C25 C29 180.000 20.000 1
MUT var_6 N24 C25 C29 C21 -120.000 20.000 3
MUT var_7 C25 C29 O28 C26 0.000 20.000 1
MUT var_8 C25 C29 C21 N20 -65.850 20.000 3
MUT CONST_8 C29 C21 N20 C19 180.000 0.000 0
MUT var_9 C21 N20 C19 C17 -87.244 20.000 3
MUT var_10 N20 C19 C32 C38 -74.857 20.000 3
MUT var_11 C19 C32 C38 C37 89.999 20.000 2
MUT CONST_9 C32 C38 C33 C34 180.000 0.000 0
MUT CONST_10 C32 C38 C37 C36 180.000 0.000 0
MUT CONST_11 C38 C37 C36 C35 0.000 0.000 0
MUT CONST_12 C37 C36 C35 C34 0.000 0.000 0
MUT CONST_13 C36 C35 C34 C33 0.000 0.000 0
MUT CONST_14 C35 C34 C33 C38 0.000 0.000 0
MUT var_12 N20 C19 C17 C16 -61.199 20.000 3
MUT var_13 C19 C17 O18 HO18 79.490 20.000 1
MUT var_14 C19 C17 C16 N11 179.207 20.000 3
MUT var_15 C17 C16 N11 S8 88.397 20.000 1
MUT var_16 C16 N11 C12 C13 70.717 20.000 1
MUT var_17 N11 C12 C13 C14 59.051 20.000 3
MUT var_18 C12 C13 C15 H151 -65.735 20.000 3
MUT var_19 C12 C13 C14 H141 66.899 20.000 3
MUT var_20 C16 N11 S8 C5 79.248 20.000 1
MUT var_21 N11 S8 C5 C6 90.089 20.000 1
MUT CONST_15 S8 C5 C4 C3 180.000 0.000 0
MUT CONST_16 S8 C5 C6 C7 180.000 0.000 0
MUT CONST_17 C5 C6 C7 C2 0.000 0.000 0
MUT CONST_18 C6 C7 C2 C3 0.000 0.000 0
MUT var_22 C7 C2 O19 C18 179.980 20.000 1
MUT var_23 C2 O19 C18 H181 -3.005 20.000 1
MUT CONST_19 C7 C2 C3 C4 0.000 0.000 0
MUT CONST_20 C2 C3 C4 C5 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
MUT chir_01 S8 O9 O10 C5 negativ
MUT chir_02 N11 S8 C12 C16 negativ
MUT chir_03 C13 C12 C14 C15 negativ
MUT chir_04 C17 C16 O18 C19 negativ
MUT chir_05 C19 C17 C32 N20 positiv
MUT chir_06 C29 C21 O28 C25 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
MUT plan-1 C5 0.020
MUT plan-1 S8 0.020
MUT plan-1 C4 0.020
MUT plan-1 C6 0.020
MUT plan-1 C3 0.020
MUT plan-1 C2 0.020
MUT plan-1 C7 0.020
MUT plan-1 H4 0.020
MUT plan-1 H3 0.020
MUT plan-1 O19 0.020
MUT plan-1 H7 0.020
MUT plan-1 H6 0.020
MUT plan-2 C38 0.020
MUT plan-2 C32 0.020
MUT plan-2 C33 0.020
MUT plan-2 C37 0.020
MUT plan-2 C34 0.020
MUT plan-2 C35 0.020
MUT plan-2 C36 0.020
MUT plan-2 H33 0.020
MUT plan-2 H34 0.020
MUT plan-2 H35 0.020
MUT plan-2 H36 0.020
MUT plan-2 H37 0.020
MUT plan-3 N20 0.020
MUT plan-3 C19 0.020
MUT plan-3 C21 0.020
MUT plan-3 HN20 0.020
MUT plan-4 C21 0.020
MUT plan-4 N20 0.020
MUT plan-4 O22 0.020
MUT plan-4 C29 0.020
MUT plan-4 HN20 0.020
MUT plan-5 C26 0.020
MUT plan-5 O28 0.020
MUT plan-5 O27 0.020
MUT plan-5 N24 0.020
MUT plan-6 N24 0.020
MUT plan-6 C26 0.020
MUT plan-6 C25 0.020
MUT plan-6 C43 0.020
MUT plan-7 C43 0.020
MUT plan-7 N24 0.020
MUT plan-7 C44 0.020
MUT plan-7 C42 0.020
MUT plan-7 C45 0.020
MUT plan-7 C40 0.020
MUT plan-7 C41 0.020
MUT plan-7 H44 0.020
MUT plan-7 H45 0.020
MUT plan-7 H40 0.020
MUT plan-7 H42 0.020
MUT plan-7 C46 0.020
MUT plan-8 C46 0.020
MUT plan-8 C41 0.020
MUT plan-8 O45 0.020
MUT plan-8 C47 0.020
# ------------------------------------------------------
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