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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
S1A S1A 'SORAPHEN A ' non-polymer 81 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S1A
#
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
S1A O1 O O -0.500 0.000 0.000 0.000
S1A C1 C C 0.000 -1.162 0.445 -0.133
S1A O18 O O2 -0.500 -1.759 1.031 0.797
S1A C17 C CH1 0.000 -1.705 2.469 1.141
S1A H17 H H 0.000 -1.960 3.028 0.230
S1A C25 C CR6 0.000 -0.304 2.861 1.523
S1A C30 C CR16 0.000 0.190 4.098 1.155
S1A H30 H H 0.000 -0.430 4.782 0.589
S1A C29 C CR16 0.000 1.476 4.461 1.508
S1A H29 H H 0.000 1.861 5.433 1.226
S1A C28 C CR16 0.000 2.270 3.583 2.222
S1A H28 H H 0.000 3.279 3.867 2.497
S1A C27 C CR16 0.000 1.776 2.344 2.585
S1A H27 H H 0.000 2.399 1.656 3.144
S1A C26 C CR16 0.000 0.489 1.984 2.236
S1A H26 H H 0.000 0.102 1.013 2.521
S1A C16 C CH2 0.000 -2.719 2.866 2.207
S1A H161 H H 0.000 -3.650 2.341 1.983
S1A H162 H H 0.000 -2.879 3.943 2.120
S1A C15 C CH2 0.000 -2.275 2.530 3.623
S1A H151 H H 0.000 -2.302 3.436 4.232
S1A H152 H H 0.000 -1.255 2.141 3.597
S1A C14 C CH2 0.000 -3.211 1.476 4.228
S1A H141 H H 0.000 -4.057 1.320 3.555
S1A H142 H H 0.000 -3.576 1.832 5.193
S1A C13 C CH2 0.000 -2.459 0.158 4.419
S1A H131 H H 0.000 -2.184 0.040 5.470
S1A H132 H H 0.000 -1.556 0.156 3.806
S1A C12 C CH1 0.000 -3.369 -0.998 3.995
S1A H12 H H 0.000 -3.734 -0.816 2.974
S1A O12 O O2 0.000 -4.485 -1.065 4.891
S1A C24 C CH3 0.000 -5.591 -1.569 4.138
S1A H243 H H 0.000 -5.742 -0.962 3.284
S1A H242 H H 0.000 -5.387 -2.562 3.833
S1A H241 H H 0.000 -6.463 -1.556 4.739
S1A C11 C CH1 0.000 -2.605 -2.318 4.028
S1A H11 H H 0.000 -2.842 -2.843 4.964
S1A O11 O O2 0.000 -1.196 -2.081 3.974
S1A C23 C CH3 0.000 -0.571 -3.132 4.714
S1A H233 H H 0.000 -0.917 -3.114 5.715
S1A H232 H H 0.000 -0.811 -4.065 4.274
S1A H231 H H 0.000 0.479 -2.997 4.702
S1A C10 C C1 0.000 -3.013 -3.183 2.865
S1A H10 H H 0.000 -3.712 -3.988 3.020
S1A C9 C C1 0.000 -2.531 -2.971 1.670
S1A H9 H H 0.000 -1.868 -2.141 1.495
S1A C8 C CH1 0.000 -2.908 -3.894 0.534
S1A H8 H H 0.000 -4.000 -3.992 0.469
S1A C22 C CH3 0.000 -2.267 -5.262 0.823
S1A H223 H H 0.000 -2.489 -5.933 0.034
S1A H222 H H 0.000 -1.215 -5.152 0.905
S1A H221 H H 0.000 -2.650 -5.650 1.732
S1A C7 C CH1 0.000 -2.347 -3.348 -0.777
S1A H7 H H 0.000 -1.386 -3.852 -0.953
S1A O7 O O2 0.000 -2.077 -1.981 -0.648
S1A C3 C CT 0.000 -1.876 -1.231 -1.808
S1A O3 O OH1 0.000 -0.576 -1.571 -2.350
S1A H3 H H 0.000 0.110 -1.382 -1.694
S1A C2 C CH1 0.000 -1.839 0.264 -1.476
S1A H2 H H 0.000 -2.860 0.669 -1.442
S1A C19 C CH3 0.000 -1.014 1.006 -2.533
S1A H193 H H 0.000 -0.034 0.605 -2.564
S1A H192 H H 0.000 -1.470 0.894 -3.482
S1A H191 H H 0.000 -0.964 2.035 -2.285
S1A C6 C CH1 0.000 -3.235 -3.645 -1.976
S1A H6 H H 0.000 -2.589 -3.839 -2.844
S1A C21 C CH3 0.000 -4.170 -4.831 -1.802
S1A H213 H H 0.000 -3.600 -5.705 -1.619
S1A H212 H H 0.000 -4.816 -4.652 -0.982
S1A H211 H H 0.000 -4.742 -4.960 -2.683
S1A C5 C CH1 0.000 -4.037 -2.343 -2.244
S1A H5 H H 0.000 -4.389 -1.883 -1.310
S1A O5 O OH1 0.000 -5.109 -2.577 -3.153
S1A HA H H 0.000 -5.590 -1.751 -3.301
S1A C4 C CH1 0.000 -2.907 -1.513 -2.901
S1A H4 H H 0.000 -2.438 -2.104 -3.701
S1A O4 O O2 0.000 -3.448 -0.314 -3.453
S1A C20 C CH3 0.000 -3.821 -0.613 -4.801
S1A H203 H H 0.000 -2.967 -0.924 -5.344
S1A H202 H H 0.000 -4.544 -1.388 -4.804
S1A H201 H H 0.000 -4.231 0.253 -5.254
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
S1A O1 n/a C1 START
S1A C1 O1 O18 .
S1A O18 C1 C17 .
S1A C17 O18 C16 .
S1A H17 C17 . .
S1A C25 C17 C30 .
S1A C30 C25 C29 .
S1A H30 C30 . .
S1A C29 C30 C28 .
S1A H29 C29 . .
S1A C28 C29 C27 .
S1A H28 C28 . .
S1A C27 C28 C26 .
S1A H27 C27 . .
S1A C26 C27 H26 .
S1A H26 C26 . .
S1A C16 C17 C15 .
S1A H161 C16 . .
S1A H162 C16 . .
S1A C15 C16 C14 .
S1A H151 C15 . .
S1A H152 C15 . .
S1A C14 C15 C13 .
S1A H141 C14 . .
S1A H142 C14 . .
S1A C13 C14 C12 .
S1A H131 C13 . .
S1A H132 C13 . .
S1A C12 C13 C11 .
S1A H12 C12 . .
S1A O12 C12 C24 .
S1A C24 O12 H241 .
S1A H243 C24 . .
S1A H242 C24 . .
S1A H241 C24 . .
S1A C11 C12 C10 .
S1A H11 C11 . .
S1A O11 C11 C23 .
S1A C23 O11 H231 .
S1A H233 C23 . .
S1A H232 C23 . .
S1A H231 C23 . .
S1A C10 C11 C9 .
S1A H10 C10 . .
S1A C9 C10 C8 .
S1A H9 C9 . .
S1A C8 C9 C7 .
S1A H8 C8 . .
S1A C22 C8 H221 .
S1A H223 C22 . .
S1A H222 C22 . .
S1A H221 C22 . .
S1A C7 C8 C6 .
S1A H7 C7 . .
S1A O7 C7 C3 .
S1A C3 O7 C2 .
S1A O3 C3 H3 .
S1A H3 O3 . .
S1A C2 C3 C19 .
S1A H2 C2 . .
S1A C19 C2 H191 .
S1A H193 C19 . .
S1A H192 C19 . .
S1A H191 C19 . .
S1A C6 C7 C5 .
S1A H6 C6 . .
S1A C21 C6 H211 .
S1A H213 C21 . .
S1A H212 C21 . .
S1A H211 C21 . .
S1A C5 C6 C4 .
S1A H5 C5 . .
S1A O5 C5 HA .
S1A HA O5 . .
S1A C4 C5 O4 .
S1A H4 C4 . .
S1A O4 C4 C20 .
S1A C20 O4 H201 .
S1A H203 C20 . .
S1A H202 C20 . .
S1A H201 C20 . END
S1A C1 C2 . ADD
S1A C3 C4 . ADD
S1A C25 C26 . 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
S1A C1 C2 single 1.500 0.020
S1A C1 O1 deloc 1.220 0.020
S1A O18 C1 deloc 1.454 0.020
S1A C2 C3 single 1.524 0.020
S1A C19 C2 single 1.524 0.020
S1A H2 C2 single 1.099 0.020
S1A C3 C4 single 1.524 0.020
S1A O3 C3 single 1.432 0.020
S1A C3 O7 single 1.426 0.020
S1A C4 C5 single 1.524 0.020
S1A O4 C4 single 1.426 0.020
S1A H4 C4 single 1.099 0.020
S1A C5 C6 single 1.524 0.020
S1A O5 C5 single 1.432 0.020
S1A H5 C5 single 1.099 0.020
S1A C6 C7 single 1.524 0.020
S1A C21 C6 single 1.524 0.020
S1A H6 C6 single 1.099 0.020
S1A C7 C8 single 1.524 0.020
S1A O7 C7 single 1.426 0.020
S1A H7 C7 single 1.099 0.020
S1A C8 C9 single 1.510 0.020
S1A C22 C8 single 1.524 0.020
S1A H8 C8 single 1.099 0.020
S1A C9 C10 double 1.330 0.020
S1A H9 C9 single 1.077 0.020
S1A C10 C11 single 1.510 0.020
S1A H10 C10 single 1.077 0.020
S1A C11 C12 single 1.524 0.020
S1A O11 C11 single 1.426 0.020
S1A H11 C11 single 1.099 0.020
S1A C12 C13 single 1.524 0.020
S1A O12 C12 single 1.426 0.020
S1A H12 C12 single 1.099 0.020
S1A C13 C14 single 1.524 0.020
S1A H131 C13 single 1.092 0.020
S1A H132 C13 single 1.092 0.020
S1A C14 C15 single 1.524 0.020
S1A H141 C14 single 1.092 0.020
S1A H142 C14 single 1.092 0.020
S1A C15 C16 single 1.524 0.020
S1A H151 C15 single 1.092 0.020
S1A H152 C15 single 1.092 0.020
S1A C16 C17 single 1.524 0.020
S1A H161 C16 single 1.092 0.020
S1A H162 C16 single 1.092 0.020
S1A C25 C17 single 1.480 0.020
S1A C17 O18 single 1.426 0.020
S1A H17 C17 single 1.099 0.020
S1A H191 C19 single 1.059 0.020
S1A H192 C19 single 1.059 0.020
S1A H193 C19 single 1.059 0.020
S1A C20 O4 single 1.426 0.020
S1A H201 C20 single 1.059 0.020
S1A H202 C20 single 1.059 0.020
S1A H203 C20 single 1.059 0.020
S1A H211 C21 single 1.059 0.020
S1A H212 C21 single 1.059 0.020
S1A H213 C21 single 1.059 0.020
S1A H221 C22 single 1.059 0.020
S1A H222 C22 single 1.059 0.020
S1A H223 C22 single 1.059 0.020
S1A C23 O11 single 1.426 0.020
S1A H231 C23 single 1.059 0.020
S1A H232 C23 single 1.059 0.020
S1A H233 C23 single 1.059 0.020
S1A C24 O12 single 1.426 0.020
S1A H241 C24 single 1.059 0.020
S1A H242 C24 single 1.059 0.020
S1A H243 C24 single 1.059 0.020
S1A C25 C26 double 1.390 0.020
S1A C30 C25 single 1.390 0.020
S1A C26 C27 single 1.390 0.020
S1A H26 C26 single 1.083 0.020
S1A C27 C28 double 1.390 0.020
S1A H27 C27 single 1.083 0.020
S1A C28 C29 single 1.390 0.020
S1A H28 C28 single 1.083 0.020
S1A C29 C30 double 1.390 0.020
S1A H29 C29 single 1.083 0.020
S1A H30 C30 single 1.083 0.020
S1A H3 O3 single 0.967 0.020
S1A HA O5 single 0.967 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
S1A O1 C1 O18 119.000 3.000
S1A O1 C1 C2 120.500 3.000
S1A O18 C1 C2 120.000 3.000
S1A C1 O18 C17 111.800 3.000
S1A O18 C17 H17 109.470 3.000
S1A O18 C17 C25 109.470 3.000
S1A O18 C17 C16 109.470 3.000
S1A H17 C17 C25 109.470 3.000
S1A H17 C17 C16 108.340 3.000
S1A C25 C17 C16 109.470 3.000
S1A C17 C25 C30 120.000 3.000
S1A C17 C25 C26 120.000 3.000
S1A C30 C25 C26 120.000 3.000
S1A C25 C30 H30 120.000 3.000
S1A C25 C30 C29 120.000 3.000
S1A H30 C30 C29 120.000 3.000
S1A C30 C29 H29 120.000 3.000
S1A C30 C29 C28 120.000 3.000
S1A H29 C29 C28 120.000 3.000
S1A C29 C28 H28 120.000 3.000
S1A C29 C28 C27 120.000 3.000
S1A H28 C28 C27 120.000 3.000
S1A C28 C27 H27 120.000 3.000
S1A C28 C27 C26 120.000 3.000
S1A H27 C27 C26 120.000 3.000
S1A C27 C26 H26 120.000 3.000
S1A C27 C26 C25 120.000 3.000
S1A H26 C26 C25 120.000 3.000
S1A C17 C16 H161 109.470 3.000
S1A C17 C16 H162 109.470 3.000
S1A C17 C16 C15 111.000 3.000
S1A H161 C16 H162 107.900 3.000
S1A H161 C16 C15 109.470 3.000
S1A H162 C16 C15 109.470 3.000
S1A C16 C15 H151 109.470 3.000
S1A C16 C15 H152 109.470 3.000
S1A C16 C15 C14 111.000 3.000
S1A H151 C15 H152 107.900 3.000
S1A H151 C15 C14 109.470 3.000
S1A H152 C15 C14 109.470 3.000
S1A C15 C14 H141 109.470 3.000
S1A C15 C14 H142 109.470 3.000
S1A C15 C14 C13 111.000 3.000
S1A H141 C14 H142 107.900 3.000
S1A H141 C14 C13 109.470 3.000
S1A H142 C14 C13 109.470 3.000
S1A C14 C13 H131 109.470 3.000
S1A C14 C13 H132 109.470 3.000
S1A C14 C13 C12 111.000 3.000
S1A H131 C13 H132 107.900 3.000
S1A H131 C13 C12 109.470 3.000
S1A H132 C13 C12 109.470 3.000
S1A C13 C12 H12 108.340 3.000
S1A C13 C12 O12 109.470 3.000
S1A C13 C12 C11 111.000 3.000
S1A H12 C12 O12 109.470 3.000
S1A H12 C12 C11 108.340 3.000
S1A O12 C12 C11 109.470 3.000
S1A C12 O12 C24 111.800 3.000
S1A O12 C24 H243 109.470 3.000
S1A O12 C24 H242 109.470 3.000
S1A O12 C24 H241 109.470 3.000
S1A H243 C24 H242 109.470 3.000
S1A H243 C24 H241 109.470 3.000
S1A H242 C24 H241 109.470 3.000
S1A C12 C11 H11 108.340 3.000
S1A C12 C11 O11 109.470 3.000
S1A C12 C11 C10 109.470 3.000
S1A H11 C11 O11 109.470 3.000
S1A H11 C11 C10 108.810 3.000
S1A O11 C11 C10 109.500 3.000
S1A C11 O11 C23 111.800 3.000
S1A O11 C23 H233 109.470 3.000
S1A O11 C23 H232 109.470 3.000
S1A O11 C23 H231 109.470 3.000
S1A H233 C23 H232 109.470 3.000
S1A H233 C23 H231 109.470 3.000
S1A H232 C23 H231 109.470 3.000
S1A C11 C10 H10 120.000 3.000
S1A C11 C10 C9 120.000 3.000
S1A H10 C10 C9 120.000 3.000
S1A C10 C9 H9 120.000 3.000
S1A C10 C9 C8 120.000 3.000
S1A H9 C9 C8 120.000 3.000
S1A C9 C8 H8 108.810 3.000
S1A C9 C8 C22 109.470 3.000
S1A C9 C8 C7 109.470 3.000
S1A H8 C8 C22 108.340 3.000
S1A H8 C8 C7 108.340 3.000
S1A C22 C8 C7 111.000 3.000
S1A C8 C22 H223 109.470 3.000
S1A C8 C22 H222 109.470 3.000
S1A C8 C22 H221 109.470 3.000
S1A H223 C22 H222 109.470 3.000
S1A H223 C22 H221 109.470 3.000
S1A H222 C22 H221 109.470 3.000
S1A C8 C7 H7 108.340 3.000
S1A C8 C7 O7 109.470 3.000
S1A C8 C7 C6 111.000 3.000
S1A H7 C7 O7 109.470 3.000
S1A H7 C7 C6 108.340 3.000
S1A O7 C7 C6 109.470 3.000
S1A C7 O7 C3 111.800 3.000
S1A O7 C3 O3 109.470 3.000
S1A O7 C3 C2 109.470 3.000
S1A O7 C3 C4 109.470 3.000
S1A O3 C3 C2 109.470 3.000
S1A O3 C3 C4 109.470 3.000
S1A C2 C3 C4 111.000 3.000
S1A C3 O3 H3 109.470 3.000
S1A C3 C2 H2 108.340 3.000
S1A C3 C2 C19 111.000 3.000
S1A C3 C2 C1 109.470 3.000
S1A H2 C2 C19 108.340 3.000
S1A H2 C2 C1 108.810 3.000
S1A C19 C2 C1 109.470 3.000
S1A C2 C19 H193 109.470 3.000
S1A C2 C19 H192 109.470 3.000
S1A C2 C19 H191 109.470 3.000
S1A H193 C19 H192 109.470 3.000
S1A H193 C19 H191 109.470 3.000
S1A H192 C19 H191 109.470 3.000
S1A C7 C6 H6 108.340 3.000
S1A C7 C6 C21 111.000 3.000
S1A C7 C6 C5 111.000 3.000
S1A H6 C6 C21 108.340 3.000
S1A H6 C6 C5 108.340 3.000
S1A C21 C6 C5 111.000 3.000
S1A C6 C21 H213 109.470 3.000
S1A C6 C21 H212 109.470 3.000
S1A C6 C21 H211 109.470 3.000
S1A H213 C21 H212 109.470 3.000
S1A H213 C21 H211 109.470 3.000
S1A H212 C21 H211 109.470 3.000
S1A C6 C5 H5 108.340 3.000
S1A C6 C5 O5 109.470 3.000
S1A C6 C5 C4 111.000 3.000
S1A H5 C5 O5 109.470 3.000
S1A H5 C5 C4 108.340 3.000
S1A O5 C5 C4 109.470 3.000
S1A C5 O5 HA 109.470 3.000
S1A C5 C4 H4 108.340 3.000
S1A C5 C4 O4 109.470 3.000
S1A C5 C4 C3 111.000 3.000
S1A H4 C4 O4 109.470 3.000
S1A H4 C4 C3 108.340 3.000
S1A O4 C4 C3 109.470 3.000
S1A C4 O4 C20 111.800 3.000
S1A O4 C20 H203 109.470 3.000
S1A O4 C20 H202 109.470 3.000
S1A O4 C20 H201 109.470 3.000
S1A H203 C20 H202 109.470 3.000
S1A H203 C20 H201 109.470 3.000
S1A H202 C20 H201 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
S1A var_1 O1 C1 C2 C3 57.511 20.000 3
S1A var_2 O1 C1 O18 C17 86.794 20.000 1
S1A var_3 C1 O18 C17 C16 171.509 20.000 1
S1A var_4 O18 C17 C25 C30 142.850 20.000 1
S1A CONST_1 C17 C25 C26 C27 180.000 0.000 0
S1A CONST_2 C17 C25 C30 C29 180.000 0.000 0
S1A CONST_3 C25 C30 C29 C28 0.000 0.000 0
S1A CONST_4 C30 C29 C28 C27 0.000 0.000 0
S1A CONST_5 C29 C28 C27 C26 0.000 0.000 0
S1A CONST_6 C28 C27 C26 C25 0.000 0.000 0
S1A var_5 O18 C17 C16 C15 80.209 20.000 3
S1A var_6 C17 C16 C15 C14 -115.193 20.000 3
S1A var_7 C16 C15 C14 C13 112.202 20.000 3
S1A var_8 C15 C14 C13 C12 -138.068 20.000 3
S1A var_9 C14 C13 C12 C11 173.897 20.000 3
S1A var_10 C13 C12 O12 C24 149.226 20.000 1
S1A var_11 C12 O12 C24 H241 -175.083 20.000 1
S1A var_12 C13 C12 C11 C10 -141.514 20.000 3
S1A var_13 C12 C11 O11 C23 148.602 20.000 1
S1A var_14 C11 O11 C23 H231 -179.953 20.000 1
S1A var_15 C12 C11 C10 C9 79.079 20.000 1
S1A CONST_7 C11 C10 C9 C8 177.160 0.000 0
S1A var_16 C10 C9 C8 C7 173.727 20.000 1
S1A var_17 C9 C8 C22 H221 61.357 20.000 3
S1A var_18 C9 C8 C7 C6 -146.884 20.000 3
S1A var_19 C8 C7 O7 C3 -150.000 20.000 1
S1A var_20 C7 O7 C3 C2 180.000 20.000 1
S1A var_21 O7 C3 C4 C5 0.000 20.000 1
S1A var_22 O7 C3 O3 H3 -58.818 20.000 1
S1A var_23 O7 C3 C2 C19 154.008 20.000 1
S1A var_24 C3 C2 C19 H191 -178.298 20.000 3
S1A var_25 C8 C7 C6 C5 90.000 20.000 3
S1A var_26 C7 C6 C21 H211 -179.931 20.000 3
S1A var_27 C7 C6 C5 C4 90.000 20.000 3
S1A var_28 C6 C5 O5 HA -179.976 20.000 1
S1A var_29 C6 C5 C4 O4 180.000 20.000 3
S1A var_30 C5 C4 O4 C20 -89.997 20.000 1
S1A var_31 C4 O4 C20 H201 -179.983 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
S1A chir_01 C2 C1 C3 C19 positiv
S1A chir_02 C3 C2 C4 O3 negativ
S1A chir_03 C4 C3 C5 O4 negativ
S1A chir_04 C5 C4 C6 O5 positiv
S1A chir_05 C6 C5 C7 C21 negativ
S1A chir_06 C7 C6 C8 O7 positiv
S1A chir_07 C8 C7 C9 C22 positiv
S1A chir_08 C11 C10 C12 O11 positiv
S1A chir_09 C12 C11 C13 O12 positiv
S1A chir_10 C17 C16 C25 O18 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
S1A plan-1 C1 0.020
S1A plan-1 C2 0.020
S1A plan-1 O1 0.020
S1A plan-1 O18 0.020
S1A plan-2 C9 0.020
S1A plan-2 C8 0.020
S1A plan-2 C10 0.020
S1A plan-2 H9 0.020
S1A plan-2 C11 0.020
S1A plan-2 H10 0.020
S1A plan-3 C25 0.020
S1A plan-3 C17 0.020
S1A plan-3 C26 0.020
S1A plan-3 C30 0.020
S1A plan-3 C27 0.020
S1A plan-3 C28 0.020
S1A plan-3 C29 0.020
S1A plan-3 H26 0.020
S1A plan-3 H27 0.020
S1A plan-3 H28 0.020
S1A plan-3 H29 0.020
S1A plan-3 H30 0.020
# ------------------------------------------------------
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