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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
HG9 HG9 '1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL' non-polymer 60 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HG9
#
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
HG9 O34 O O 0.000 0.000 0.000 0.000
HG9 C30 C C 0.000 0.702 -0.460 -0.907
HG9 C27 C CH2 0.000 2.199 -0.576 -0.675
HG9 H271 H H 0.000 2.704 0.004 -1.450
HG9 H272 H H 0.000 2.471 -1.629 -0.775
HG9 C24 C CH2 0.000 2.623 -0.067 0.704
HG9 H241 H H 0.000 2.058 -0.621 1.457
HG9 H242 H H 0.000 2.366 0.993 0.766
HG9 C21 C CH2 0.000 4.124 -0.246 0.954
HG9 H211 H H 0.000 4.654 0.296 0.168
HG9 H212 H H 0.000 4.345 -1.313 0.871
HG9 C18 C CH2 0.000 4.576 0.266 2.325
HG9 H181 H H 0.000 3.973 -0.243 3.079
HG9 H182 H H 0.000 4.370 1.338 2.357
HG9 C15 C CH2 0.000 6.061 0.021 2.606
HG9 H151 H H 0.000 6.650 0.571 1.868
HG9 H152 H H 0.000 6.263 -1.047 2.507
HG9 C12 C CH2 0.000 6.442 0.485 4.013
HG9 H121 H H 0.000 5.818 -0.046 4.734
HG9 H122 H H 0.000 6.251 1.558 4.088
HG9 C9 C CH2 0.000 7.915 0.207 4.309
HG9 H91 H H 0.000 8.521 0.717 3.557
HG9 H92 H H 0.000 8.083 -0.870 4.242
HG9 C1 C CH3 0.000 8.307 0.697 5.695
HG9 H13 H H 0.000 8.144 1.742 5.761
HG9 H12 H H 0.000 7.719 0.203 6.425
HG9 H11 H H 0.000 9.331 0.489 5.868
HG9 N33 N N 0.000 0.190 -0.892 -2.131
HG9 C35 C CH2 0.000 1.040 -1.434 -3.191
HG9 H351 H H 0.000 0.472 -2.161 -3.775
HG9 H352 H H 0.000 1.907 -1.925 -2.745
HG9 C60 C CH2 0.000 1.504 -0.307 -4.095
HG9 H601 H H 0.000 2.049 0.434 -3.505
HG9 H602 H H 0.000 0.638 0.167 -4.561
HG9 O63 O OH1 0.000 2.358 -0.833 -5.103
HG9 H63 H H 0.000 1.823 -1.254 -5.788
HG9 C36 C CH2 0.000 -1.231 -0.840 -2.452
HG9 H361 H H 0.000 -1.353 -0.700 -3.528
HG9 H362 H H 0.000 -1.689 -0.002 -1.922
HG9 C37 C CH1 0.000 -1.909 -2.148 -2.026
HG9 H37 H H 0.000 -1.435 -2.986 -2.556
HG9 O47 O OH1 0.000 -1.720 -2.320 -0.622
HG9 H47 H H 0.000 -1.980 -1.510 -0.162
HG9 C40 C CH1 0.000 -3.421 -2.146 -2.339
HG9 H40 H H 0.000 -3.843 -3.108 -2.019
HG9 O49 O OH1 0.000 -4.048 -1.108 -1.589
HG9 H49 H H 0.000 -3.664 -1.075 -0.703
HG9 C41 C CH1 0.000 -3.742 -1.947 -3.839
HG9 H41 H H 0.000 -3.333 -0.978 -4.157
HG9 O51 O OH1 0.000 -3.121 -2.974 -4.610
HG9 H51 H H 0.000 -3.445 -2.932 -5.520
HG9 C42 C CH1 0.000 -5.256 -1.961 -4.142
HG9 H42 H H 0.000 -5.727 -1.125 -3.605
HG9 O53 O OH1 0.000 -5.460 -1.771 -5.542
HG9 H53 H H 0.000 -5.776 -0.872 -5.701
HG9 C43 C CH2 0.000 -5.949 -3.257 -3.722
HG9 H431 H H 0.000 -5.844 -3.384 -2.643
HG9 H432 H H 0.000 -5.474 -4.097 -4.234
HG9 O44 O OH1 0.000 -7.325 -3.212 -4.062
HG9 H44 H H 0.000 -7.414 -3.044 -5.009
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
HG9 O34 n/a C30 START
HG9 C30 O34 N33 .
HG9 C27 C30 C24 .
HG9 H271 C27 . .
HG9 H272 C27 . .
HG9 C24 C27 C21 .
HG9 H241 C24 . .
HG9 H242 C24 . .
HG9 C21 C24 C18 .
HG9 H211 C21 . .
HG9 H212 C21 . .
HG9 C18 C21 C15 .
HG9 H181 C18 . .
HG9 H182 C18 . .
HG9 C15 C18 C12 .
HG9 H151 C15 . .
HG9 H152 C15 . .
HG9 C12 C15 C9 .
HG9 H121 C12 . .
HG9 H122 C12 . .
HG9 C9 C12 C1 .
HG9 H91 C9 . .
HG9 H92 C9 . .
HG9 C1 C9 H11 .
HG9 H13 C1 . .
HG9 H12 C1 . .
HG9 H11 C1 . .
HG9 N33 C30 C36 .
HG9 C35 N33 C60 .
HG9 H351 C35 . .
HG9 H352 C35 . .
HG9 C60 C35 O63 .
HG9 H601 C60 . .
HG9 H602 C60 . .
HG9 O63 C60 H63 .
HG9 H63 O63 . .
HG9 C36 N33 C37 .
HG9 H361 C36 . .
HG9 H362 C36 . .
HG9 C37 C36 C40 .
HG9 H37 C37 . .
HG9 O47 C37 H47 .
HG9 H47 O47 . .
HG9 C40 C37 C41 .
HG9 H40 C40 . .
HG9 O49 C40 H49 .
HG9 H49 O49 . .
HG9 C41 C40 C42 .
HG9 H41 C41 . .
HG9 O51 C41 H51 .
HG9 H51 O51 . .
HG9 C42 C41 C43 .
HG9 H42 C42 . .
HG9 O53 C42 H53 .
HG9 H53 O53 . .
HG9 C43 C42 O44 .
HG9 H431 C43 . .
HG9 H432 C43 . .
HG9 O44 C43 H44 .
HG9 H44 O44 . END
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
HG9 C9 C12 single 1.524 0.020
HG9 C1 C9 single 1.513 0.020
HG9 H91 C9 single 1.092 0.020
HG9 H92 C9 single 1.092 0.020
HG9 C12 C15 single 1.524 0.020
HG9 H121 C12 single 1.092 0.020
HG9 H122 C12 single 1.092 0.020
HG9 C15 C18 single 1.524 0.020
HG9 H151 C15 single 1.092 0.020
HG9 H152 C15 single 1.092 0.020
HG9 C18 C21 single 1.524 0.020
HG9 H181 C18 single 1.092 0.020
HG9 H182 C18 single 1.092 0.020
HG9 C21 C24 single 1.524 0.020
HG9 H211 C21 single 1.092 0.020
HG9 H212 C21 single 1.092 0.020
HG9 C24 C27 single 1.524 0.020
HG9 H241 C24 single 1.092 0.020
HG9 H242 C24 single 1.092 0.020
HG9 C27 C30 single 1.510 0.020
HG9 H271 C27 single 1.092 0.020
HG9 H272 C27 single 1.092 0.020
HG9 N33 C30 single 1.330 0.020
HG9 C30 O34 double 1.220 0.020
HG9 C35 N33 single 1.455 0.020
HG9 C36 N33 single 1.455 0.020
HG9 C60 C35 single 1.524 0.020
HG9 H351 C35 single 1.092 0.020
HG9 H352 C35 single 1.092 0.020
HG9 C37 C36 single 1.524 0.020
HG9 H361 C36 single 1.092 0.020
HG9 H362 C36 single 1.092 0.020
HG9 C40 C37 single 1.524 0.020
HG9 O47 C37 single 1.432 0.020
HG9 H37 C37 single 1.099 0.020
HG9 C41 C40 single 1.524 0.020
HG9 O49 C40 single 1.432 0.020
HG9 H40 C40 single 1.099 0.020
HG9 C42 C41 single 1.524 0.020
HG9 O51 C41 single 1.432 0.020
HG9 H41 C41 single 1.099 0.020
HG9 C43 C42 single 1.524 0.020
HG9 O53 C42 single 1.432 0.020
HG9 H42 C42 single 1.099 0.020
HG9 O44 C43 single 1.432 0.020
HG9 H431 C43 single 1.092 0.020
HG9 H432 C43 single 1.092 0.020
HG9 H44 O44 single 0.967 0.020
HG9 H47 O47 single 0.967 0.020
HG9 H49 O49 single 0.967 0.020
HG9 H51 O51 single 0.967 0.020
HG9 H53 O53 single 0.967 0.020
HG9 O63 C60 single 1.432 0.020
HG9 H601 C60 single 1.092 0.020
HG9 H602 C60 single 1.092 0.020
HG9 H63 O63 single 0.967 0.020
HG9 H11 C1 single 1.059 0.020
HG9 H12 C1 single 1.059 0.020
HG9 H13 C1 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
HG9 O34 C30 C27 120.500 3.000
HG9 O34 C30 N33 123.000 3.000
HG9 C27 C30 N33 116.500 3.000
HG9 C30 C27 H271 109.470 3.000
HG9 C30 C27 H272 109.470 3.000
HG9 C30 C27 C24 109.470 3.000
HG9 H271 C27 H272 107.900 3.000
HG9 H271 C27 C24 109.470 3.000
HG9 H272 C27 C24 109.470 3.000
HG9 C27 C24 H241 109.470 3.000
HG9 C27 C24 H242 109.470 3.000
HG9 C27 C24 C21 111.000 3.000
HG9 H241 C24 H242 107.900 3.000
HG9 H241 C24 C21 109.470 3.000
HG9 H242 C24 C21 109.470 3.000
HG9 C24 C21 H211 109.470 3.000
HG9 C24 C21 H212 109.470 3.000
HG9 C24 C21 C18 111.000 3.000
HG9 H211 C21 H212 107.900 3.000
HG9 H211 C21 C18 109.470 3.000
HG9 H212 C21 C18 109.470 3.000
HG9 C21 C18 H181 109.470 3.000
HG9 C21 C18 H182 109.470 3.000
HG9 C21 C18 C15 111.000 3.000
HG9 H181 C18 H182 107.900 3.000
HG9 H181 C18 C15 109.470 3.000
HG9 H182 C18 C15 109.470 3.000
HG9 C18 C15 H151 109.470 3.000
HG9 C18 C15 H152 109.470 3.000
HG9 C18 C15 C12 111.000 3.000
HG9 H151 C15 H152 107.900 3.000
HG9 H151 C15 C12 109.470 3.000
HG9 H152 C15 C12 109.470 3.000
HG9 C15 C12 H121 109.470 3.000
HG9 C15 C12 H122 109.470 3.000
HG9 C15 C12 C9 111.000 3.000
HG9 H121 C12 H122 107.900 3.000
HG9 H121 C12 C9 109.470 3.000
HG9 H122 C12 C9 109.470 3.000
HG9 C12 C9 H91 109.470 3.000
HG9 C12 C9 H92 109.470 3.000
HG9 C12 C9 C1 111.000 3.000
HG9 H91 C9 H92 107.900 3.000
HG9 H91 C9 C1 109.470 3.000
HG9 H92 C9 C1 109.470 3.000
HG9 C9 C1 H13 109.470 3.000
HG9 C9 C1 H12 109.470 3.000
HG9 C9 C1 H11 109.470 3.000
HG9 H13 C1 H12 109.470 3.000
HG9 H13 C1 H11 109.470 3.000
HG9 H12 C1 H11 109.470 3.000
HG9 C30 N33 C35 127.000 3.000
HG9 C30 N33 C36 127.000 3.000
HG9 C35 N33 C36 120.000 3.000
HG9 N33 C35 H351 109.470 3.000
HG9 N33 C35 H352 109.470 3.000
HG9 N33 C35 C60 105.000 3.000
HG9 H351 C35 H352 107.900 3.000
HG9 H351 C35 C60 109.470 3.000
HG9 H352 C35 C60 109.470 3.000
HG9 C35 C60 H601 109.470 3.000
HG9 C35 C60 H602 109.470 3.000
HG9 C35 C60 O63 109.470 3.000
HG9 H601 C60 H602 107.900 3.000
HG9 H601 C60 O63 109.470 3.000
HG9 H602 C60 O63 109.470 3.000
HG9 C60 O63 H63 109.470 3.000
HG9 N33 C36 H361 109.470 3.000
HG9 N33 C36 H362 109.470 3.000
HG9 N33 C36 C37 105.000 3.000
HG9 H361 C36 H362 107.900 3.000
HG9 H361 C36 C37 109.470 3.000
HG9 H362 C36 C37 109.470 3.000
HG9 C36 C37 H37 108.340 3.000
HG9 C36 C37 O47 109.470 3.000
HG9 C36 C37 C40 111.000 3.000
HG9 H37 C37 O47 109.470 3.000
HG9 H37 C37 C40 108.340 3.000
HG9 O47 C37 C40 109.470 3.000
HG9 C37 O47 H47 109.470 3.000
HG9 C37 C40 H40 108.340 3.000
HG9 C37 C40 O49 109.470 3.000
HG9 C37 C40 C41 111.000 3.000
HG9 H40 C40 O49 109.470 3.000
HG9 H40 C40 C41 108.340 3.000
HG9 O49 C40 C41 109.470 3.000
HG9 C40 O49 H49 109.470 3.000
HG9 C40 C41 H41 108.340 3.000
HG9 C40 C41 O51 109.470 3.000
HG9 C40 C41 C42 111.000 3.000
HG9 H41 C41 O51 109.470 3.000
HG9 H41 C41 C42 108.340 3.000
HG9 O51 C41 C42 109.470 3.000
HG9 C41 O51 H51 109.470 3.000
HG9 C41 C42 H42 108.340 3.000
HG9 C41 C42 O53 109.470 3.000
HG9 C41 C42 C43 111.000 3.000
HG9 H42 C42 O53 109.470 3.000
HG9 H42 C42 C43 108.340 3.000
HG9 O53 C42 C43 109.470 3.000
HG9 C42 O53 H53 109.470 3.000
HG9 C42 C43 H431 109.470 3.000
HG9 C42 C43 H432 109.470 3.000
HG9 C42 C43 O44 109.470 3.000
HG9 H431 C43 H432 107.900 3.000
HG9 H431 C43 O44 109.470 3.000
HG9 H432 C43 O44 109.470 3.000
HG9 C43 O44 H44 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
HG9 var_1 O34 C30 C27 C24 -0.726 20.000 3
HG9 var_2 C30 C27 C24 C21 177.431 20.000 3
HG9 var_3 C27 C24 C21 C18 179.573 20.000 3
HG9 var_4 C24 C21 C18 C15 176.985 20.000 3
HG9 var_5 C21 C18 C15 C12 -177.040 20.000 3
HG9 var_6 C18 C15 C12 C9 178.445 20.000 3
HG9 var_7 C15 C12 C9 C1 178.634 20.000 3
HG9 var_8 C12 C9 C1 H11 179.980 20.000 3
HG9 CONST_1 O34 C30 N33 C36 0.000 0.000 0
HG9 var_9 C30 N33 C35 C60 -90.036 20.000 1
HG9 var_10 N33 C35 C60 O63 178.496 20.000 3
HG9 var_11 C35 C60 O63 H63 78.287 20.000 1
HG9 var_12 C30 N33 C36 C37 -89.984 20.000 1
HG9 var_13 N33 C36 C37 C40 179.840 20.000 3
HG9 var_14 C36 C37 O47 H47 50.494 20.000 1
HG9 var_15 C36 C37 C40 C41 59.027 20.000 3
HG9 var_16 C37 C40 O49 H49 -39.996 20.000 1
HG9 var_17 C37 C40 C41 C42 179.413 20.000 3
HG9 var_18 C40 C41 O51 H51 170.526 20.000 1
HG9 var_19 C40 C41 C42 C43 -58.773 20.000 3
HG9 var_20 C41 C42 O53 H53 -105.307 20.000 1
HG9 var_21 C41 C42 C43 O44 -178.469 20.000 3
HG9 var_22 C42 C43 O44 H44 56.484 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
HG9 chir_01 C37 C36 C40 O47 positiv
HG9 chir_02 C40 C37 C41 O49 positiv
HG9 chir_03 C41 C40 C42 O51 positiv
HG9 chir_04 C42 C41 C43 O53 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
HG9 plan-1 C30 0.020
HG9 plan-1 C27 0.020
HG9 plan-1 N33 0.020
HG9 plan-1 O34 0.020
HG9 plan-2 N33 0.020
HG9 plan-2 C30 0.020
HG9 plan-2 C35 0.020
HG9 plan-2 C36 0.020
# ------------------------------------------------------
|
