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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
POO POO '"3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYL' non-polymer 75 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POO
#
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
POO O1 O OC -0.500 0.000 0.000 0.000
POO C8 C C 0.000 -1.110 -0.421 0.395
POO O2 O OC -0.500 -1.203 -0.989 1.506
POO C5 C CR6 0.000 -2.306 -0.250 -0.448
POO C6 C CR16 0.000 -3.542 -0.721 -0.005
POO H6 H H 0.000 -3.623 -1.212 0.956
POO C4 C CR16 0.000 -2.197 0.387 -1.692
POO H4 H H 0.000 -1.234 0.751 -2.028
POO C3 C CR16 0.000 -3.295 0.552 -2.480
POO H3 H H 0.000 -3.203 1.044 -3.440
POO C2 C CR56 0.000 -4.544 0.085 -2.050
POO C1 C CR56 0.000 -4.664 -0.557 -0.800
POO C7 C CR5 0.000 -5.838 0.104 -2.624
POO C16 C CH1 0.000 -6.206 0.690 -3.963
POO H16 H H 0.000 -7.283 0.556 -4.138
POO C18 C CH2 0.000 -5.417 -0.020 -5.066
POO H181 H H 0.000 -5.657 -1.086 -5.055
POO H182 H H 0.000 -4.348 0.113 -4.890
POO C19 C CH2 0.000 -5.790 0.574 -6.424
POO H191 H H 0.000 -6.860 0.439 -6.599
POO H192 H H 0.000 -5.227 0.065 -7.210
POO C21 C CH2 0.000 -5.453 2.066 -6.437
POO H211 H H 0.000 -5.718 2.490 -7.408
POO H212 H H 0.000 -4.383 2.199 -6.264
POO C20 C CH2 0.000 -6.242 2.777 -5.336
POO H201 H H 0.000 -7.312 2.645 -5.511
POO H202 H H 0.000 -6.001 3.843 -5.346
POO C17 C CH2 0.000 -5.869 2.181 -3.976
POO H172 H H 0.000 -6.431 2.690 -3.190
POO H171 H H 0.000 -4.799 2.316 -3.802
POO C9 C CR5 0.000 -6.687 -0.503 -1.758
POO C10 C CR6 0.000 -8.136 -0.695 -1.973
POO C15 C CR16 0.000 -8.971 0.409 -2.147
POO H15 H H 0.000 -8.559 1.411 -2.121
POO C14 C CR16 0.000 -10.323 0.223 -2.353
POO H14 H H 0.000 -10.971 1.080 -2.495
POO C13 C CR16 0.000 -10.852 -1.054 -2.377
POO H13 H H 0.000 -11.915 -1.194 -2.535
POO C12 C CR16 0.000 -10.031 -2.153 -2.201
POO H12 H H 0.000 -10.452 -3.151 -2.221
POO C11 C CR16 0.000 -8.677 -1.981 -1.999
POO H11 H H 0.000 -8.035 -2.842 -1.862
POO N1 N NR5 0.000 -5.989 -0.904 -0.643
POO C22 C CH2 0.000 -6.558 -1.595 0.516
POO H221 H H 0.000 -5.801 -2.244 0.961
POO H222 H H 0.000 -7.411 -2.197 0.198
POO C23 C C 0.000 -7.011 -0.578 1.533
POO O3 O O 0.000 -6.870 0.604 1.311
POO N2 N N 0.000 -7.570 -0.985 2.690
POO C24 C CH3 0.000 -7.739 -2.416 2.958
POO H243 H H 0.000 -7.205 -2.678 3.835
POO H242 H H 0.000 -8.768 -2.633 3.095
POO H241 H H 0.000 -7.368 -2.977 2.140
POO C25 C CH2 0.000 -8.009 0.002 3.678
POO H251 H H 0.000 -8.857 -0.397 4.238
POO H252 H H 0.000 -8.311 0.918 3.167
POO C26 C CH1 0.000 -6.859 0.307 4.640
POO H26 H H 0.000 -6.554 -0.616 5.153
POO C28 C CH2 0.000 -7.316 1.340 5.674
POO H282 H H 0.000 -8.110 0.915 6.292
POO H281 H H 0.000 -7.690 2.231 5.165
POO C27 C CH2 0.000 -5.673 0.872 3.856
POO H271 H H 0.000 -5.973 1.801 3.367
POO H272 H H 0.000 -5.362 0.148 3.100
POO N3 N NT 0.000 -4.556 1.137 4.769
POO C31 C CH3 0.000 -3.463 1.680 3.952
POO H313 H H 0.000 -3.195 0.976 3.207
POO H312 H H 0.000 -3.780 2.578 3.490
POO H311 H H 0.000 -2.625 1.876 4.569
POO C30 C CH2 0.000 -4.978 2.209 5.675
POO H301 H H 0.000 -5.312 3.067 5.087
POO H302 H H 0.000 -4.134 2.505 6.301
POO C29 C CH2 0.000 -6.125 1.719 6.560
POO H292 H H 0.000 -6.420 2.512 7.250
POO H291 H H 0.000 -5.801 0.845 7.129
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
POO O1 n/a C8 START
POO C8 O1 C5 .
POO O2 C8 . .
POO C5 C8 C4 .
POO C6 C5 H6 .
POO H6 C6 . .
POO C4 C5 C3 .
POO H4 C4 . .
POO C3 C4 C2 .
POO H3 C3 . .
POO C2 C3 C7 .
POO C1 C2 . .
POO C7 C2 C9 .
POO C16 C7 C18 .
POO H16 C16 . .
POO C18 C16 C19 .
POO H181 C18 . .
POO H182 C18 . .
POO C19 C18 C21 .
POO H191 C19 . .
POO H192 C19 . .
POO C21 C19 C20 .
POO H211 C21 . .
POO H212 C21 . .
POO C20 C21 C17 .
POO H201 C20 . .
POO H202 C20 . .
POO C17 C20 H171 .
POO H172 C17 . .
POO H171 C17 . .
POO C9 C7 N1 .
POO C10 C9 C15 .
POO C15 C10 C14 .
POO H15 C15 . .
POO C14 C15 C13 .
POO H14 C14 . .
POO C13 C14 C12 .
POO H13 C13 . .
POO C12 C13 C11 .
POO H12 C12 . .
POO C11 C12 H11 .
POO H11 C11 . .
POO N1 C9 C22 .
POO C22 N1 C23 .
POO H221 C22 . .
POO H222 C22 . .
POO C23 C22 N2 .
POO O3 C23 . .
POO N2 C23 C25 .
POO C24 N2 H241 .
POO H243 C24 . .
POO H242 C24 . .
POO H241 C24 . .
POO C25 N2 C26 .
POO H251 C25 . .
POO H252 C25 . .
POO C26 C25 C27 .
POO H26 C26 . .
POO C28 C26 H281 .
POO H282 C28 . .
POO H281 C28 . .
POO C27 C26 N3 .
POO H271 C27 . .
POO H272 C27 . .
POO N3 C27 C30 .
POO C31 N3 H311 .
POO H313 C31 . .
POO H312 C31 . .
POO H311 C31 . .
POO C30 N3 C29 .
POO H301 C30 . .
POO H302 C30 . .
POO C29 C30 H291 .
POO H292 C29 . .
POO H291 C29 . END
POO C28 C29 . ADD
POO N1 C1 . ADD
POO C1 C6 . ADD
POO C16 C17 . ADD
POO C10 C11 . 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
POO C28 C29 single 1.524 0.020
POO C28 C26 single 1.524 0.020
POO H281 C28 single 1.092 0.020
POO H282 C28 single 1.092 0.020
POO C29 C30 single 1.524 0.020
POO H291 C29 single 1.092 0.020
POO H292 C29 single 1.092 0.020
POO C30 N3 single 1.469 0.020
POO H301 C30 single 1.092 0.020
POO H302 C30 single 1.092 0.020
POO C31 N3 single 1.469 0.020
POO N3 C27 single 1.469 0.020
POO H311 C31 single 1.059 0.020
POO H312 C31 single 1.059 0.020
POO H313 C31 single 1.059 0.020
POO C27 C26 single 1.524 0.020
POO H271 C27 single 1.092 0.020
POO H272 C27 single 1.092 0.020
POO C26 C25 single 1.524 0.020
POO H26 C26 single 1.099 0.020
POO C25 N2 single 1.455 0.020
POO H251 C25 single 1.092 0.020
POO H252 C25 single 1.092 0.020
POO C24 N2 single 1.455 0.020
POO N2 C23 single 1.330 0.020
POO H241 C24 single 1.059 0.020
POO H242 C24 single 1.059 0.020
POO H243 C24 single 1.059 0.020
POO O3 C23 double 1.220 0.020
POO C23 C22 single 1.510 0.020
POO C22 N1 single 1.462 0.020
POO H221 C22 single 1.092 0.020
POO H222 C22 single 1.092 0.020
POO N1 C1 single 1.337 0.020
POO N1 C9 single 1.337 0.020
POO C1 C6 double 1.390 0.020
POO C1 C2 single 1.490 0.020
POO C6 C5 single 1.390 0.020
POO H6 C6 single 1.083 0.020
POO C5 C8 single 1.500 0.020
POO C4 C5 double 1.390 0.020
POO O2 C8 deloc 1.250 0.020
POO C8 O1 deloc 1.250 0.020
POO C3 C4 single 1.390 0.020
POO H4 C4 single 1.083 0.020
POO C2 C3 double 1.390 0.020
POO H3 C3 single 1.083 0.020
POO C7 C2 single 1.490 0.020
POO C16 C7 single 1.480 0.020
POO C9 C7 double 1.490 0.020
POO C16 C17 single 1.524 0.020
POO C18 C16 single 1.524 0.020
POO H16 C16 single 1.099 0.020
POO C17 C20 single 1.524 0.020
POO H171 C17 single 1.092 0.020
POO H172 C17 single 1.092 0.020
POO C20 C21 single 1.524 0.020
POO H201 C20 single 1.092 0.020
POO H202 C20 single 1.092 0.020
POO C21 C19 single 1.524 0.020
POO H211 C21 single 1.092 0.020
POO H212 C21 single 1.092 0.020
POO C19 C18 single 1.524 0.020
POO H191 C19 single 1.092 0.020
POO H192 C19 single 1.092 0.020
POO H181 C18 single 1.092 0.020
POO H182 C18 single 1.092 0.020
POO C10 C9 single 1.490 0.020
POO C10 C11 double 1.390 0.020
POO C15 C10 single 1.390 0.020
POO C11 C12 single 1.390 0.020
POO H11 C11 single 1.083 0.020
POO C12 C13 double 1.390 0.020
POO H12 C12 single 1.083 0.020
POO C13 C14 single 1.390 0.020
POO H13 C13 single 1.083 0.020
POO C14 C15 double 1.390 0.020
POO H14 C14 single 1.083 0.020
POO H15 C15 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
POO O1 C8 O2 123.000 3.000
POO O1 C8 C5 120.000 3.000
POO O2 C8 C5 120.000 3.000
POO C8 C5 C6 120.000 3.000
POO C8 C5 C4 120.000 3.000
POO C6 C5 C4 120.000 3.000
POO C5 C6 H6 120.000 3.000
POO C5 C6 C1 120.000 3.000
POO H6 C6 C1 120.000 3.000
POO C5 C4 H4 120.000 3.000
POO C5 C4 C3 120.000 3.000
POO H4 C4 C3 120.000 3.000
POO C4 C3 H3 120.000 3.000
POO C4 C3 C2 120.000 3.000
POO H3 C3 C2 120.000 3.000
POO C3 C2 C1 120.000 3.000
POO C3 C2 C7 126.000 3.000
POO C1 C2 C7 108.000 3.000
POO C2 C1 N1 108.000 3.000
POO C2 C1 C6 120.000 3.000
POO N1 C1 C6 132.000 3.000
POO C2 C7 C16 108.000 3.000
POO C2 C7 C9 108.000 3.000
POO C16 C7 C9 126.000 3.000
POO C7 C16 H16 109.470 3.000
POO C7 C16 C18 109.470 3.000
POO C7 C16 C17 109.470 3.000
POO H16 C16 C18 108.340 3.000
POO H16 C16 C17 108.340 3.000
POO C18 C16 C17 109.470 3.000
POO C16 C18 H181 109.470 3.000
POO C16 C18 H182 109.470 3.000
POO C16 C18 C19 111.000 3.000
POO H181 C18 H182 107.900 3.000
POO H181 C18 C19 109.470 3.000
POO H182 C18 C19 109.470 3.000
POO C18 C19 H191 109.470 3.000
POO C18 C19 H192 109.470 3.000
POO C18 C19 C21 111.000 3.000
POO H191 C19 H192 107.900 3.000
POO H191 C19 C21 109.470 3.000
POO H192 C19 C21 109.470 3.000
POO C19 C21 H211 109.470 3.000
POO C19 C21 H212 109.470 3.000
POO C19 C21 C20 111.000 3.000
POO H211 C21 H212 107.900 3.000
POO H211 C21 C20 109.470 3.000
POO H212 C21 C20 109.470 3.000
POO C21 C20 H201 109.470 3.000
POO C21 C20 H202 109.470 3.000
POO C21 C20 C17 111.000 3.000
POO H201 C20 H202 107.900 3.000
POO H201 C20 C17 109.470 3.000
POO H202 C20 C17 109.470 3.000
POO C20 C17 H172 109.470 3.000
POO C20 C17 H171 109.470 3.000
POO C20 C17 C16 111.000 3.000
POO H172 C17 H171 107.900 3.000
POO H172 C17 C16 109.470 3.000
POO H171 C17 C16 109.470 3.000
POO C7 C9 C10 126.000 3.000
POO C7 C9 N1 108.000 3.000
POO C10 C9 N1 126.000 3.000
POO C9 C10 C15 120.000 3.000
POO C9 C10 C11 120.000 3.000
POO C15 C10 C11 120.000 3.000
POO C10 C15 H15 120.000 3.000
POO C10 C15 C14 120.000 3.000
POO H15 C15 C14 120.000 3.000
POO C15 C14 H14 120.000 3.000
POO C15 C14 C13 120.000 3.000
POO H14 C14 C13 120.000 3.000
POO C14 C13 H13 120.000 3.000
POO C14 C13 C12 120.000 3.000
POO H13 C13 C12 120.000 3.000
POO C13 C12 H12 120.000 3.000
POO C13 C12 C11 120.000 3.000
POO H12 C12 C11 120.000 3.000
POO C12 C11 H11 120.000 3.000
POO C12 C11 C10 120.000 3.000
POO H11 C11 C10 120.000 3.000
POO C9 N1 C22 126.000 3.000
POO C9 N1 C1 108.000 3.000
POO C22 N1 C1 126.000 3.000
POO N1 C22 H221 109.500 3.000
POO N1 C22 H222 109.500 3.000
POO N1 C22 C23 109.500 3.000
POO H221 C22 H222 107.900 3.000
POO H221 C22 C23 109.470 3.000
POO H222 C22 C23 109.470 3.000
POO C22 C23 O3 120.500 3.000
POO C22 C23 N2 116.500 3.000
POO O3 C23 N2 123.000 3.000
POO C23 N2 C24 127.000 3.000
POO C23 N2 C25 127.000 3.000
POO C24 N2 C25 120.000 3.000
POO N2 C24 H243 109.470 3.000
POO N2 C24 H242 109.470 3.000
POO N2 C24 H241 109.470 3.000
POO H243 C24 H242 109.470 3.000
POO H243 C24 H241 109.470 3.000
POO H242 C24 H241 109.470 3.000
POO N2 C25 H251 109.470 3.000
POO N2 C25 H252 109.470 3.000
POO N2 C25 C26 105.000 3.000
POO H251 C25 H252 107.900 3.000
POO H251 C25 C26 109.470 3.000
POO H252 C25 C26 109.470 3.000
POO C25 C26 H26 108.340 3.000
POO C25 C26 C28 109.470 3.000
POO C25 C26 C27 109.470 3.000
POO H26 C26 C28 108.340 3.000
POO H26 C26 C27 108.340 3.000
POO C28 C26 C27 109.470 3.000
POO C26 C28 H282 109.470 3.000
POO C26 C28 H281 109.470 3.000
POO C26 C28 C29 111.000 3.000
POO H282 C28 H281 107.900 3.000
POO H282 C28 C29 109.470 3.000
POO H281 C28 C29 109.470 3.000
POO C26 C27 H271 109.470 3.000
POO C26 C27 H272 109.470 3.000
POO C26 C27 N3 109.500 3.000
POO H271 C27 H272 107.900 3.000
POO H271 C27 N3 109.470 3.000
POO H272 C27 N3 109.470 3.000
POO C27 N3 C31 109.470 3.000
POO C27 N3 C30 109.470 3.000
POO C31 N3 C30 109.470 3.000
POO N3 C31 H313 109.470 3.000
POO N3 C31 H312 109.470 3.000
POO N3 C31 H311 109.470 3.000
POO H313 C31 H312 109.470 3.000
POO H313 C31 H311 109.470 3.000
POO H312 C31 H311 109.470 3.000
POO N3 C30 H301 109.470 3.000
POO N3 C30 H302 109.470 3.000
POO N3 C30 C29 109.470 3.000
POO H301 C30 H302 107.900 3.000
POO H301 C30 C29 109.470 3.000
POO H302 C30 C29 109.470 3.000
POO C30 C29 H292 109.470 3.000
POO C30 C29 H291 109.470 3.000
POO C30 C29 C28 111.000 3.000
POO H292 C29 H291 107.900 3.000
POO H292 C29 C28 109.470 3.000
POO H291 C29 C28 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
POO var_1 O1 C8 C5 C4 -0.049 20.000 1
POO CONST_1 C8 C5 C6 C1 180.000 0.000 0
POO CONST_2 C8 C5 C4 C3 180.000 0.000 0
POO CONST_3 C5 C4 C3 C2 0.000 0.000 0
POO CONST_4 C4 C3 C2 C7 180.000 0.000 0
POO CONST_5 C3 C2 C1 N1 180.000 0.000 0
POO CONST_6 C2 C1 C6 C5 0.000 0.000 0
POO CONST_7 C3 C2 C7 C9 180.000 0.000 0
POO var_2 C2 C7 C16 C18 59.939 20.000 1
POO var_3 C7 C16 C17 C20 180.000 20.000 3
POO var_4 C7 C16 C18 C19 180.000 20.000 3
POO var_5 C16 C18 C19 C21 60.000 20.000 3
POO var_6 C18 C19 C21 C20 -60.000 20.000 3
POO var_7 C19 C21 C20 C17 60.000 20.000 3
POO var_8 C21 C20 C17 C16 -60.000 20.000 3
POO CONST_8 C2 C7 C9 N1 0.000 0.000 0
POO var_9 C7 C9 C10 C15 -60.227 20.000 1
POO CONST_9 C9 C10 C11 C12 180.000 0.000 0
POO CONST_10 C9 C10 C15 C14 180.000 0.000 0
POO CONST_11 C10 C15 C14 C13 0.000 0.000 0
POO CONST_12 C15 C14 C13 C12 0.000 0.000 0
POO CONST_13 C14 C13 C12 C11 0.000 0.000 0
POO CONST_14 C13 C12 C11 C10 0.000 0.000 0
POO CONST_15 C7 C9 N1 C22 180.000 0.000 0
POO CONST_16 C9 N1 C1 C2 0.000 0.000 0
POO var_10 C9 N1 C22 C23 -90.309 20.000 1
POO var_11 N1 C22 C23 N2 -179.987 20.000 3
POO CONST_17 C22 C23 N2 C25 180.000 0.000 0
POO var_12 C23 N2 C24 H241 0.000 20.000 1
POO var_13 C23 N2 C25 C26 -90.008 20.000 1
POO var_14 N2 C25 C26 C27 60.222 20.000 3
POO var_15 C25 C26 C28 C29 180.000 20.000 3
POO var_16 C26 C28 C29 C30 60.000 20.000 3
POO var_17 C25 C26 C27 N3 180.000 20.000 3
POO var_18 C26 C27 N3 C30 -60.000 20.000 1
POO var_19 C27 N3 C31 H311 -179.299 20.000 1
POO var_20 C27 N3 C30 C29 60.000 20.000 1
POO var_21 N3 C30 C29 C28 -60.000 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
POO chir_01 N3 C30 C31 C27 positiv
POO chir_02 C26 C28 C27 C25 positiv
POO chir_03 C16 C7 C17 C18 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
POO plan-1 N2 0.020
POO plan-1 C25 0.020
POO plan-1 C24 0.020
POO plan-1 C23 0.020
POO plan-2 C23 0.020
POO plan-2 N2 0.020
POO plan-2 O3 0.020
POO plan-2 C22 0.020
POO plan-3 N1 0.020
POO plan-3 C22 0.020
POO plan-3 C1 0.020
POO plan-3 C9 0.020
POO plan-3 C7 0.020
POO plan-3 C6 0.020
POO plan-3 C2 0.020
POO plan-3 C5 0.020
POO plan-3 C4 0.020
POO plan-3 C3 0.020
POO plan-3 H6 0.020
POO plan-3 C8 0.020
POO plan-3 H4 0.020
POO plan-3 H3 0.020
POO plan-3 C16 0.020
POO plan-3 C10 0.020
POO plan-4 C8 0.020
POO plan-4 C5 0.020
POO plan-4 O2 0.020
POO plan-4 O1 0.020
POO plan-5 C10 0.020
POO plan-5 C9 0.020
POO plan-5 C11 0.020
POO plan-5 C15 0.020
POO plan-5 C12 0.020
POO plan-5 C13 0.020
POO plan-5 C14 0.020
POO plan-5 H11 0.020
POO plan-5 H12 0.020
POO plan-5 H13 0.020
POO plan-5 H14 0.020
POO plan-5 H15 0.020
# ------------------------------------------------------
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