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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
QUD QUD '2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYC' non-polymer 72 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QUD
#
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
QUD O34 O O 0.000 0.000 0.000 0.000
QUD C14 C C 0.000 -0.605 0.333 -0.997
QUD C26 C CH1 0.000 -0.083 1.457 -1.854
QUD H26 H H 0.000 -0.832 2.261 -1.900
QUD C22 C CH2 0.000 1.212 2.001 -1.248
QUD H221 H H 0.000 1.956 1.203 -1.202
QUD H222 H H 0.000 1.015 2.371 -0.240
QUD C18 C CH2 0.000 1.742 3.144 -2.118
QUD H182 H H 0.000 2.666 3.532 -1.685
QUD H181 H H 0.000 0.998 3.942 -2.162
QUD C23 C CH2 0.000 0.193 0.937 -3.265
QUD H231 H H 0.000 -0.732 0.548 -3.697
QUD H232 H H 0.000 0.936 0.138 -3.219
QUD C19 C CH2 0.000 0.722 2.079 -4.135
QUD H191 H H 0.000 -0.022 2.876 -4.181
QUD H192 H H 0.000 0.918 1.706 -5.143
QUD C16 C CH2 0.000 2.018 2.623 -3.530
QUD H162 H H 0.000 2.396 3.437 -4.153
QUD H161 H H 0.000 2.762 1.824 -3.486
QUD N33 N NH1 0.000 -1.744 -0.302 -1.338
QUD H33 H H 0.000 -2.248 -0.024 -2.168
QUD C28 C CH2 0.000 -2.251 -1.395 -0.504
QUD H281 H H 0.000 -2.529 -1.006 0.477
QUD H282 H H 0.000 -1.474 -2.153 -0.386
QUD C29 C CH1 0.000 -3.477 -2.019 -1.173
QUD H29 H H 0.000 -3.221 -2.324 -2.198
QUD C27 C CH1 0.000 -3.925 -3.245 -0.374
QUD H27 H H 0.000 -4.085 -2.960 0.675
QUD C24 C CH2 0.000 -5.231 -3.787 -0.961
QUD H241 H H 0.000 -5.071 -4.069 -2.004
QUD H242 H H 0.000 -6.001 -3.015 -0.908
QUD C20 C CH2 0.000 -5.678 -5.013 -0.162
QUD H202 H H 0.000 -6.610 -5.398 -0.580
QUD H201 H H 0.000 -5.838 -4.728 0.880
QUD C25 C CH2 0.000 -2.845 -4.326 -0.450
QUD H251 H H 0.000 -1.913 -3.938 -0.033
QUD H252 H H 0.000 -2.685 -4.608 -1.493
QUD C21 C CH2 0.000 -3.293 -5.551 0.349
QUD H211 H H 0.000 -3.451 -5.267 1.392
QUD H212 H H 0.000 -2.521 -6.322 0.296
QUD C17 C CH2 0.000 -4.598 -6.093 -0.237
QUD H172 H H 0.000 -4.917 -6.968 0.334
QUD H171 H H 0.000 -4.438 -6.378 -1.279
QUD N30 N NR6 1.000 -4.564 -1.037 -1.212
QUD C13 C CR6 0.000 -5.110 -0.718 -2.384
QUD N32 N NH2 0.000 -4.627 -1.328 -3.529
QUD H322 H H 0.000 -3.689 -1.717 -3.550
QUD H321 H H 0.000 -5.205 -1.393 -4.362
QUD N31 N NRD6 0.000 -6.091 0.156 -2.498
QUD C10 C CR66 0.000 -6.580 0.764 -1.410
QUD C4 C CR16 0.000 -7.623 1.699 -1.489
QUD H4 H H 0.000 -8.057 1.949 -2.450
QUD C15 C CR16 0.000 -4.979 -0.492 -0.088
QUD H15 H H 0.000 -4.526 -0.762 0.858
QUD C9 C CR66 0.000 -6.024 0.448 -0.144
QUD C8 C CR16 0.000 -6.523 1.073 1.008
QUD H8 H H 0.000 -6.106 0.840 1.980
QUD C12 C CR6 0.000 -7.539 1.979 0.894
QUD C7 C CR16 0.000 -8.087 2.290 -0.354
QUD H7 H H 0.000 -8.892 3.011 -0.419
QUD O35 O O2 0.000 -8.024 2.587 2.009
QUD C11 C CR6 0.000 -9.202 2.140 2.519
QUD C5 C CR16 0.000 -9.914 1.148 1.857
QUD H5 H H 0.000 -9.531 0.730 0.935
QUD C2 C CR16 0.000 -11.110 0.695 2.377
QUD H2 H H 0.000 -11.666 -0.078 1.861
QUD C6 C CR16 0.000 -9.696 2.672 3.701
QUD H6 H H 0.000 -9.143 3.446 4.219
QUD C3 C CR16 0.000 -10.893 2.214 4.217
QUD H3 H H 0.000 -11.278 2.629 5.140
QUD C1 C CR16 0.000 -11.599 1.227 3.556
QUD H1 H H 0.000 -12.538 0.870 3.961
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
QUD O34 n/a C14 START
QUD C14 O34 N33 .
QUD C26 C14 C23 .
QUD H26 C26 . .
QUD C22 C26 C18 .
QUD H221 C22 . .
QUD H222 C22 . .
QUD C18 C22 H181 .
QUD H182 C18 . .
QUD H181 C18 . .
QUD C23 C26 C19 .
QUD H231 C23 . .
QUD H232 C23 . .
QUD C19 C23 C16 .
QUD H191 C19 . .
QUD H192 C19 . .
QUD C16 C19 H161 .
QUD H162 C16 . .
QUD H161 C16 . .
QUD N33 C14 C28 .
QUD H33 N33 . .
QUD C28 N33 C29 .
QUD H281 C28 . .
QUD H282 C28 . .
QUD C29 C28 N30 .
QUD H29 C29 . .
QUD C27 C29 C25 .
QUD H27 C27 . .
QUD C24 C27 C20 .
QUD H241 C24 . .
QUD H242 C24 . .
QUD C20 C24 H201 .
QUD H202 C20 . .
QUD H201 C20 . .
QUD C25 C27 C21 .
QUD H251 C25 . .
QUD H252 C25 . .
QUD C21 C25 C17 .
QUD H211 C21 . .
QUD H212 C21 . .
QUD C17 C21 H171 .
QUD H172 C17 . .
QUD H171 C17 . .
QUD N30 C29 C15 .
QUD C13 N30 N31 .
QUD N32 C13 H321 .
QUD H322 N32 . .
QUD H321 N32 . .
QUD N31 C13 C10 .
QUD C10 N31 C4 .
QUD C4 C10 H4 .
QUD H4 C4 . .
QUD C15 N30 C9 .
QUD H15 C15 . .
QUD C9 C15 C8 .
QUD C8 C9 C12 .
QUD H8 C8 . .
QUD C12 C8 O35 .
QUD C7 C12 H7 .
QUD H7 C7 . .
QUD O35 C12 C11 .
QUD C11 O35 C6 .
QUD C5 C11 C2 .
QUD H5 C5 . .
QUD C2 C5 H2 .
QUD H2 C2 . .
QUD C6 C11 C3 .
QUD H6 C6 . .
QUD C3 C6 C1 .
QUD H3 C3 . .
QUD C1 C3 H1 .
QUD H1 C1 . END
QUD C1 C2 . ADD
QUD C4 C7 . ADD
QUD C9 C10 . ADD
QUD C16 C18 . ADD
QUD C17 C20 . 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
QUD C1 C2 single 1.390 0.020
QUD C1 C3 double 1.390 0.020
QUD C2 C5 double 1.390 0.020
QUD C3 C6 single 1.390 0.020
QUD C4 C7 double 1.390 0.020
QUD C4 C10 single 1.390 0.020
QUD C5 C11 single 1.390 0.020
QUD C6 C11 double 1.390 0.020
QUD C7 C12 single 1.390 0.020
QUD C8 C9 single 1.390 0.020
QUD C12 C8 double 1.390 0.020
QUD C9 C10 single 1.490 0.020
QUD C9 C15 double 1.390 0.020
QUD C10 N31 double 1.350 0.020
QUD C11 O35 single 1.370 0.020
QUD O35 C12 single 1.370 0.020
QUD C13 N30 double 1.337 0.020
QUD N31 C13 single 1.350 0.020
QUD N32 C13 single 1.355 0.020
QUD C26 C14 single 1.500 0.020
QUD N33 C14 single 1.330 0.020
QUD C14 O34 double 1.220 0.020
QUD C15 N30 single 1.337 0.020
QUD C16 C18 single 1.524 0.020
QUD C16 C19 single 1.524 0.020
QUD C17 C20 single 1.524 0.020
QUD C17 C21 single 1.524 0.020
QUD C18 C22 single 1.524 0.020
QUD C19 C23 single 1.524 0.020
QUD C20 C24 single 1.524 0.020
QUD C21 C25 single 1.524 0.020
QUD C22 C26 single 1.524 0.020
QUD C23 C26 single 1.524 0.020
QUD C24 C27 single 1.524 0.020
QUD C25 C27 single 1.524 0.020
QUD C27 C29 single 1.524 0.020
QUD C29 C28 single 1.524 0.020
QUD C28 N33 single 1.450 0.020
QUD N30 C29 single 1.465 0.020
QUD H1 C1 single 1.083 0.020
QUD H2 C2 single 1.083 0.020
QUD H3 C3 single 1.083 0.020
QUD H5 C5 single 1.083 0.020
QUD H6 C6 single 1.083 0.020
QUD H4 C4 single 1.083 0.020
QUD H7 C7 single 1.083 0.020
QUD H8 C8 single 1.083 0.020
QUD H15 C15 single 1.083 0.020
QUD H321 N32 single 1.010 0.020
QUD H322 N32 single 1.010 0.020
QUD H26 C26 single 1.099 0.020
QUD H33 N33 single 1.010 0.020
QUD H161 C16 single 1.092 0.020
QUD H162 C16 single 1.092 0.020
QUD H181 C18 single 1.092 0.020
QUD H182 C18 single 1.092 0.020
QUD H191 C19 single 1.092 0.020
QUD H192 C19 single 1.092 0.020
QUD H171 C17 single 1.092 0.020
QUD H172 C17 single 1.092 0.020
QUD H201 C20 single 1.092 0.020
QUD H202 C20 single 1.092 0.020
QUD H211 C21 single 1.092 0.020
QUD H212 C21 single 1.092 0.020
QUD H221 C22 single 1.092 0.020
QUD H222 C22 single 1.092 0.020
QUD H231 C23 single 1.092 0.020
QUD H232 C23 single 1.092 0.020
QUD H241 C24 single 1.092 0.020
QUD H242 C24 single 1.092 0.020
QUD H251 C25 single 1.092 0.020
QUD H252 C25 single 1.092 0.020
QUD H27 C27 single 1.099 0.020
QUD H29 C29 single 1.099 0.020
QUD H281 C28 single 1.092 0.020
QUD H282 C28 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
QUD O34 C14 C26 120.500 3.000
QUD O34 C14 N33 123.000 3.000
QUD C26 C14 N33 116.500 3.000
QUD C14 C26 H26 108.810 3.000
QUD C14 C26 C22 109.470 3.000
QUD C14 C26 C23 109.470 3.000
QUD H26 C26 C22 108.340 3.000
QUD H26 C26 C23 108.340 3.000
QUD C22 C26 C23 109.470 3.000
QUD C26 C22 H221 109.470 3.000
QUD C26 C22 H222 109.470 3.000
QUD C26 C22 C18 111.000 3.000
QUD H221 C22 H222 107.900 3.000
QUD H221 C22 C18 109.470 3.000
QUD H222 C22 C18 109.470 3.000
QUD C22 C18 H182 109.470 3.000
QUD C22 C18 H181 109.470 3.000
QUD C22 C18 C16 111.000 3.000
QUD H182 C18 H181 107.900 3.000
QUD H182 C18 C16 109.470 3.000
QUD H181 C18 C16 109.470 3.000
QUD C26 C23 H231 109.470 3.000
QUD C26 C23 H232 109.470 3.000
QUD C26 C23 C19 111.000 3.000
QUD H231 C23 H232 107.900 3.000
QUD H231 C23 C19 109.470 3.000
QUD H232 C23 C19 109.470 3.000
QUD C23 C19 H191 109.470 3.000
QUD C23 C19 H192 109.470 3.000
QUD C23 C19 C16 111.000 3.000
QUD H191 C19 H192 107.900 3.000
QUD H191 C19 C16 109.470 3.000
QUD H192 C19 C16 109.470 3.000
QUD C19 C16 H162 109.470 3.000
QUD C19 C16 H161 109.470 3.000
QUD C19 C16 C18 111.000 3.000
QUD H162 C16 H161 107.900 3.000
QUD H162 C16 C18 109.470 3.000
QUD H161 C16 C18 109.470 3.000
QUD C14 N33 H33 120.000 3.000
QUD C14 N33 C28 121.500 3.000
QUD H33 N33 C28 118.500 3.000
QUD N33 C28 H281 109.470 3.000
QUD N33 C28 H282 109.470 3.000
QUD N33 C28 C29 110.000 3.000
QUD H281 C28 H282 107.900 3.000
QUD H281 C28 C29 109.470 3.000
QUD H282 C28 C29 109.470 3.000
QUD C28 C29 H29 108.340 3.000
QUD C28 C29 C27 111.000 3.000
QUD C28 C29 N30 109.470 3.000
QUD H29 C29 C27 108.340 3.000
QUD H29 C29 N30 109.470 3.000
QUD C27 C29 N30 109.470 3.000
QUD C29 C27 H27 108.340 3.000
QUD C29 C27 C24 111.000 3.000
QUD C29 C27 C25 111.000 3.000
QUD H27 C27 C24 108.340 3.000
QUD H27 C27 C25 108.340 3.000
QUD C24 C27 C25 109.470 3.000
QUD C27 C24 H241 109.470 3.000
QUD C27 C24 H242 109.470 3.000
QUD C27 C24 C20 111.000 3.000
QUD H241 C24 H242 107.900 3.000
QUD H241 C24 C20 109.470 3.000
QUD H242 C24 C20 109.470 3.000
QUD C24 C20 H202 109.470 3.000
QUD C24 C20 H201 109.470 3.000
QUD C24 C20 C17 111.000 3.000
QUD H202 C20 H201 107.900 3.000
QUD H202 C20 C17 109.470 3.000
QUD H201 C20 C17 109.470 3.000
QUD C27 C25 H251 109.470 3.000
QUD C27 C25 H252 109.470 3.000
QUD C27 C25 C21 111.000 3.000
QUD H251 C25 H252 107.900 3.000
QUD H251 C25 C21 109.470 3.000
QUD H252 C25 C21 109.470 3.000
QUD C25 C21 H211 109.470 3.000
QUD C25 C21 H212 109.470 3.000
QUD C25 C21 C17 111.000 3.000
QUD H211 C21 H212 107.900 3.000
QUD H211 C21 C17 109.470 3.000
QUD H212 C21 C17 109.470 3.000
QUD C21 C17 H172 109.470 3.000
QUD C21 C17 H171 109.470 3.000
QUD C21 C17 C20 111.000 3.000
QUD H172 C17 H171 107.900 3.000
QUD H172 C17 C20 109.470 3.000
QUD H171 C17 C20 109.470 3.000
QUD C29 N30 C13 120.000 3.000
QUD C29 N30 C15 120.000 3.000
QUD C13 N30 C15 120.000 3.000
QUD N30 C13 N32 120.000 3.000
QUD N30 C13 N31 120.000 3.000
QUD N32 C13 N31 120.000 3.000
QUD C13 N32 H322 120.000 3.000
QUD C13 N32 H321 120.000 3.000
QUD H322 N32 H321 120.000 3.000
QUD C13 N31 C10 120.000 3.000
QUD N31 C10 C4 120.000 3.000
QUD N31 C10 C9 120.000 3.000
QUD C4 C10 C9 120.000 3.000
QUD C10 C4 H4 120.000 3.000
QUD C10 C4 C7 120.000 3.000
QUD H4 C4 C7 120.000 3.000
QUD N30 C15 H15 120.000 3.000
QUD N30 C15 C9 120.000 3.000
QUD H15 C15 C9 120.000 3.000
QUD C15 C9 C8 120.000 3.000
QUD C15 C9 C10 120.000 3.000
QUD C8 C9 C10 120.000 3.000
QUD C9 C8 H8 120.000 3.000
QUD C9 C8 C12 120.000 3.000
QUD H8 C8 C12 120.000 3.000
QUD C8 C12 C7 120.000 3.000
QUD C8 C12 O35 120.000 3.000
QUD C7 C12 O35 120.000 3.000
QUD C12 C7 H7 120.000 3.000
QUD C12 C7 C4 120.000 3.000
QUD H7 C7 C4 120.000 3.000
QUD C12 O35 C11 120.000 3.000
QUD O35 C11 C5 120.000 3.000
QUD O35 C11 C6 120.000 3.000
QUD C5 C11 C6 120.000 3.000
QUD C11 C5 H5 120.000 3.000
QUD C11 C5 C2 120.000 3.000
QUD H5 C5 C2 120.000 3.000
QUD C5 C2 H2 120.000 3.000
QUD C5 C2 C1 120.000 3.000
QUD H2 C2 C1 120.000 3.000
QUD C11 C6 H6 120.000 3.000
QUD C11 C6 C3 120.000 3.000
QUD H6 C6 C3 120.000 3.000
QUD C6 C3 H3 120.000 3.000
QUD C6 C3 C1 120.000 3.000
QUD H3 C3 C1 120.000 3.000
QUD C3 C1 H1 120.000 3.000
QUD C3 C1 C2 120.000 3.000
QUD H1 C1 C2 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
QUD var_1 O34 C14 C26 C23 119.995 20.000 3
QUD var_2 C14 C26 C22 C18 180.000 20.000 3
QUD var_3 C26 C22 C18 C16 -60.000 20.000 3
QUD var_4 C14 C26 C23 C19 180.000 20.000 3
QUD var_5 C26 C23 C19 C16 60.000 20.000 3
QUD var_6 C23 C19 C16 C18 -60.000 20.000 3
QUD var_7 C19 C16 C18 C22 60.000 20.000 3
QUD CONST_1 O34 C14 N33 C28 0.000 0.000 0
QUD var_8 C14 N33 C28 C29 -175.080 20.000 3
QUD var_9 N33 C28 C29 N30 -65.458 20.000 3
QUD var_10 C28 C29 C27 C25 -65.626 20.000 3
QUD var_11 C29 C27 C24 C20 180.000 20.000 3
QUD var_12 C27 C24 C20 C17 -60.000 20.000 3
QUD var_13 C29 C27 C25 C21 180.000 20.000 3
QUD var_14 C27 C25 C21 C17 60.000 20.000 3
QUD var_15 C25 C21 C17 C20 -60.000 20.000 3
QUD var_16 C21 C17 C20 C24 60.000 20.000 3
QUD var_17 C28 C29 N30 C15 -56.659 20.000 1
QUD CONST_2 C29 N30 C13 N31 180.000 0.000 0
QUD CONST_3 N30 C13 N32 H321 156.972 0.000 0
QUD CONST_4 N30 C13 N31 C10 0.000 0.000 0
QUD CONST_5 C13 N31 C10 C4 180.000 0.000 0
QUD CONST_6 N31 C10 C4 C7 180.000 0.000 0
QUD CONST_7 C10 C4 C7 C12 0.000 0.000 0
QUD CONST_8 C29 N30 C15 C9 180.000 0.000 0
QUD CONST_9 N30 C15 C9 C8 180.000 0.000 0
QUD CONST_10 C15 C9 C10 N31 0.000 0.000 0
QUD CONST_11 C15 C9 C8 C12 180.000 0.000 0
QUD CONST_12 C9 C8 C12 O35 180.000 0.000 0
QUD CONST_13 C8 C12 C7 C4 0.000 0.000 0
QUD var_18 C8 C12 O35 C11 -102.275 20.000 1
QUD var_19 C12 O35 C11 C6 175.998 20.000 1
QUD CONST_14 O35 C11 C5 C2 180.000 0.000 0
QUD CONST_15 C11 C5 C2 C1 0.000 0.000 0
QUD CONST_16 O35 C11 C6 C3 180.000 0.000 0
QUD CONST_17 C11 C6 C3 C1 0.000 0.000 0
QUD CONST_18 C6 C3 C1 C2 0.000 0.000 0
QUD CONST_19 C3 C1 C2 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
QUD chir_01 C26 C14 C22 C23 negativ
QUD chir_02 C27 C24 C25 C29 negativ
QUD chir_03 C29 C27 C28 N30 positiv
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
QUD plan-1 C1 0.020
QUD plan-1 C2 0.020
QUD plan-1 C3 0.020
QUD plan-1 H1 0.020
QUD plan-1 C5 0.020
QUD plan-1 C6 0.020
QUD plan-1 C11 0.020
QUD plan-1 H2 0.020
QUD plan-1 H3 0.020
QUD plan-1 H5 0.020
QUD plan-1 H6 0.020
QUD plan-1 O35 0.020
QUD plan-2 C4 0.020
QUD plan-2 C7 0.020
QUD plan-2 C10 0.020
QUD plan-2 H4 0.020
QUD plan-2 C8 0.020
QUD plan-2 C12 0.020
QUD plan-2 H7 0.020
QUD plan-2 C9 0.020
QUD plan-2 H8 0.020
QUD plan-2 C15 0.020
QUD plan-2 C13 0.020
QUD plan-2 N30 0.020
QUD plan-2 N31 0.020
QUD plan-2 O35 0.020
QUD plan-2 N32 0.020
QUD plan-2 H15 0.020
QUD plan-2 C29 0.020
QUD plan-2 H322 0.020
QUD plan-2 H321 0.020
QUD plan-3 C14 0.020
QUD plan-3 C26 0.020
QUD plan-3 N33 0.020
QUD plan-3 O34 0.020
QUD plan-3 H33 0.020
QUD plan-4 N32 0.020
QUD plan-4 C13 0.020
QUD plan-4 H321 0.020
QUD plan-4 H322 0.020
QUD plan-5 N33 0.020
QUD plan-5 C14 0.020
QUD plan-5 C28 0.020
QUD plan-5 H33 0.020
# ------------------------------------------------------
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