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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
DEB DEB '6-DEOXYERYTHRONOLIDE B ' non-polymer 65 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEB
#
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
DEB O24 O O 0.000 0.000 0.000 0.000
DEB C9 C C 0.000 -1.041 -0.522 -0.263
DEB C10 C CH1 0.000 -1.442 -0.768 -1.732
DEB H10 H H 0.000 -1.636 -1.833 -1.923
DEB C25 C CH3 0.000 -0.361 -0.246 -2.608
DEB H253 H H 0.000 -0.626 -0.411 -3.617
DEB H252 H H 0.000 -0.244 0.788 -2.431
DEB H251 H H 0.000 0.538 -0.754 -2.385
DEB C11 C CH1 0.000 -2.681 0.090 -2.024
DEB H11 H H 0.000 -3.353 0.024 -1.157
DEB O26 O OH1 0.000 -2.295 1.498 -2.196
DEB HO6 H H 0.000 -1.871 1.826 -1.388
DEB C12 C CH1 0.000 -3.445 -0.389 -3.248
DEB H12 H H 0.000 -2.832 -0.339 -4.159
DEB C27 C CH3 0.000 -3.903 -1.781 -2.961
DEB H273 H H 0.000 -3.061 -2.393 -2.782
DEB H272 H H 0.000 -4.527 -1.771 -2.109
DEB H271 H H 0.000 -4.441 -2.147 -3.795
DEB C13 C CH1 0.000 -4.747 0.478 -3.371
DEB H13 H H 0.000 -4.436 1.532 -3.373
DEB C14 C CH2 0.000 -5.346 0.175 -4.776
DEB H141 H H 0.000 -5.658 -0.871 -4.820
DEB H142 H H 0.000 -4.589 0.360 -5.541
DEB C15 C CH3 0.000 -6.555 1.079 -5.023
DEB H153 H H 0.000 -7.291 0.901 -4.281
DEB H152 H H 0.000 -6.254 2.095 -4.981
DEB H151 H H 0.000 -6.964 0.874 -5.979
DEB O16 O O2 -0.500 -5.670 0.299 -2.234
DEB C1 C C 0.000 -5.950 1.131 -1.342
DEB O17 O O -0.500 -5.452 2.276 -1.421
DEB C8 C CH1 0.000 -1.905 -1.017 0.859
DEB H8 H H 0.000 -1.301 -1.062 1.776
DEB C23 C CH3 0.000 -2.427 -2.456 0.529
DEB H233 H H 0.000 -3.016 -2.822 1.334
DEB H232 H H 0.000 -3.021 -2.434 -0.351
DEB H231 H H 0.000 -1.606 -3.114 0.376
DEB C7 C CH2 0.000 -3.109 -0.021 1.092
DEB H71 H H 0.000 -4.017 -0.454 0.667
DEB H72 H H 0.000 -2.890 0.925 0.593
DEB C6 C CH1 0.000 -3.314 0.229 2.621
DEB H6 H H 0.000 -2.455 0.791 3.014
DEB C22 C CH3 0.000 -3.458 -1.080 3.401
DEB H223 H H 0.000 -3.614 -0.866 4.427
DEB H222 H H 0.000 -4.285 -1.627 3.027
DEB H221 H H 0.000 -2.576 -1.657 3.292
DEB C5 C CH1 0.000 -4.601 1.090 2.770
DEB H5 H H 0.000 -4.408 2.092 2.361
DEB O21 O OH1 0.000 -4.843 1.202 4.159
DEB HO1 H H 0.000 -4.072 1.597 4.586
DEB C4 C CH1 0.000 -5.733 0.498 2.058
DEB H4 H H 0.000 -5.414 -0.422 1.549
DEB C20 C CH3 0.000 -6.870 0.159 3.133
DEB H203 H H 0.000 -6.498 -0.521 3.864
DEB H202 H H 0.000 -7.189 1.046 3.627
DEB H201 H H 0.000 -7.712 -0.285 2.655
DEB C3 C CH1 0.000 -6.343 1.497 1.019
DEB H3 H H 0.000 -5.566 2.208 0.704
DEB O19 O OH1 0.000 -7.422 2.216 1.615
DEB HO9 H H 0.000 -7.795 2.830 0.968
DEB C2 C CH1 0.000 -6.813 0.709 -0.183
DEB H2 H H 0.000 -6.751 -0.373 -0.006
DEB C18 C CH3 0.000 -8.215 1.140 -0.485
DEB H183 H H 0.000 -8.845 0.855 0.315
DEB H182 H H 0.000 -8.237 2.190 -0.602
DEB H181 H H 0.000 -8.536 0.674 -1.377
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
DEB O24 n/a C9 START
DEB C9 O24 C8 .
DEB C10 C9 C11 .
DEB H10 C10 . .
DEB C25 C10 H251 .
DEB H253 C25 . .
DEB H252 C25 . .
DEB H251 C25 . .
DEB C11 C10 C12 .
DEB H11 C11 . .
DEB O26 C11 HO6 .
DEB HO6 O26 . .
DEB C12 C11 C13 .
DEB H12 C12 . .
DEB C27 C12 H271 .
DEB H273 C27 . .
DEB H272 C27 . .
DEB H271 C27 . .
DEB C13 C12 O16 .
DEB H13 C13 . .
DEB C14 C13 C15 .
DEB H141 C14 . .
DEB H142 C14 . .
DEB C15 C14 H151 .
DEB H153 C15 . .
DEB H152 C15 . .
DEB H151 C15 . .
DEB O16 C13 C1 .
DEB C1 O16 O17 .
DEB O17 C1 . .
DEB C8 C9 C7 .
DEB H8 C8 . .
DEB C23 C8 H231 .
DEB H233 C23 . .
DEB H232 C23 . .
DEB H231 C23 . .
DEB C7 C8 C6 .
DEB H71 C7 . .
DEB H72 C7 . .
DEB C6 C7 C5 .
DEB H6 C6 . .
DEB C22 C6 H221 .
DEB H223 C22 . .
DEB H222 C22 . .
DEB H221 C22 . .
DEB C5 C6 C4 .
DEB H5 C5 . .
DEB O21 C5 HO1 .
DEB HO1 O21 . .
DEB C4 C5 C3 .
DEB H4 C4 . .
DEB C20 C4 H201 .
DEB H203 C20 . .
DEB H202 C20 . .
DEB H201 C20 . .
DEB C3 C4 C2 .
DEB H3 C3 . .
DEB O19 C3 HO9 .
DEB HO9 O19 . .
DEB C2 C3 C18 .
DEB H2 C2 . .
DEB C18 C2 H181 .
DEB H183 C18 . .
DEB H182 C18 . .
DEB H181 C18 . END
DEB C1 C2 . 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
DEB C1 C2 single 1.500 0.020
DEB C1 O16 deloc 1.454 0.020
DEB O17 C1 deloc 1.220 0.020
DEB C2 C3 single 1.524 0.020
DEB C18 C2 single 1.524 0.020
DEB H2 C2 single 1.099 0.020
DEB C3 C4 single 1.524 0.020
DEB O19 C3 single 1.432 0.020
DEB H3 C3 single 1.099 0.020
DEB C4 C5 single 1.524 0.020
DEB C20 C4 single 1.524 0.020
DEB H4 C4 single 1.099 0.020
DEB C5 C6 single 1.524 0.020
DEB O21 C5 single 1.432 0.020
DEB H5 C5 single 1.099 0.020
DEB C6 C7 single 1.524 0.020
DEB C22 C6 single 1.524 0.020
DEB H6 C6 single 1.099 0.020
DEB C7 C8 single 1.524 0.020
DEB H71 C7 single 1.092 0.020
DEB H72 C7 single 1.092 0.020
DEB C8 C9 single 1.500 0.020
DEB C23 C8 single 1.524 0.020
DEB H8 C8 single 1.099 0.020
DEB C10 C9 single 1.500 0.020
DEB C9 O24 double 1.220 0.020
DEB C11 C10 single 1.524 0.020
DEB C25 C10 single 1.524 0.020
DEB H10 C10 single 1.099 0.020
DEB C12 C11 single 1.524 0.020
DEB O26 C11 single 1.432 0.020
DEB H11 C11 single 1.099 0.020
DEB C13 C12 single 1.524 0.020
DEB C27 C12 single 1.524 0.020
DEB H12 C12 single 1.099 0.020
DEB C14 C13 single 1.524 0.020
DEB O16 C13 single 1.426 0.020
DEB H13 C13 single 1.099 0.020
DEB C15 C14 single 1.513 0.020
DEB H141 C14 single 1.092 0.020
DEB H142 C14 single 1.092 0.020
DEB H151 C15 single 1.059 0.020
DEB H152 C15 single 1.059 0.020
DEB H153 C15 single 1.059 0.020
DEB H181 C18 single 1.059 0.020
DEB H182 C18 single 1.059 0.020
DEB H183 C18 single 1.059 0.020
DEB HO9 O19 single 0.967 0.020
DEB H201 C20 single 1.059 0.020
DEB H202 C20 single 1.059 0.020
DEB H203 C20 single 1.059 0.020
DEB HO1 O21 single 0.967 0.020
DEB H221 C22 single 1.059 0.020
DEB H222 C22 single 1.059 0.020
DEB H223 C22 single 1.059 0.020
DEB H231 C23 single 1.059 0.020
DEB H232 C23 single 1.059 0.020
DEB H233 C23 single 1.059 0.020
DEB H251 C25 single 1.059 0.020
DEB H252 C25 single 1.059 0.020
DEB H253 C25 single 1.059 0.020
DEB HO6 O26 single 0.967 0.020
DEB H271 C27 single 1.059 0.020
DEB H272 C27 single 1.059 0.020
DEB H273 C27 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
DEB O24 C9 C10 120.500 3.000
DEB O24 C9 C8 120.500 3.000
DEB C10 C9 C8 120.000 3.000
DEB C9 C10 H10 108.810 3.000
DEB C9 C10 C25 109.470 3.000
DEB C9 C10 C11 109.470 3.000
DEB H10 C10 C25 108.340 3.000
DEB H10 C10 C11 108.340 3.000
DEB C25 C10 C11 111.000 3.000
DEB C10 C25 H253 109.470 3.000
DEB C10 C25 H252 109.470 3.000
DEB C10 C25 H251 109.470 3.000
DEB H253 C25 H252 109.470 3.000
DEB H253 C25 H251 109.470 3.000
DEB H252 C25 H251 109.470 3.000
DEB C10 C11 H11 108.340 3.000
DEB C10 C11 O26 109.470 3.000
DEB C10 C11 C12 111.000 3.000
DEB H11 C11 O26 109.470 3.000
DEB H11 C11 C12 108.340 3.000
DEB O26 C11 C12 109.470 3.000
DEB C11 O26 HO6 109.470 3.000
DEB C11 C12 H12 108.340 3.000
DEB C11 C12 C27 111.000 3.000
DEB C11 C12 C13 111.000 3.000
DEB H12 C12 C27 108.340 3.000
DEB H12 C12 C13 108.340 3.000
DEB C27 C12 C13 111.000 3.000
DEB C12 C27 H273 109.470 3.000
DEB C12 C27 H272 109.470 3.000
DEB C12 C27 H271 109.470 3.000
DEB H273 C27 H272 109.470 3.000
DEB H273 C27 H271 109.470 3.000
DEB H272 C27 H271 109.470 3.000
DEB C12 C13 H13 108.340 3.000
DEB C12 C13 C14 111.000 3.000
DEB C12 C13 O16 109.470 3.000
DEB H13 C13 C14 108.340 3.000
DEB H13 C13 O16 109.470 3.000
DEB C14 C13 O16 109.470 3.000
DEB C13 C14 H141 109.470 3.000
DEB C13 C14 H142 109.470 3.000
DEB C13 C14 C15 111.000 3.000
DEB H141 C14 H142 107.900 3.000
DEB H141 C14 C15 109.470 3.000
DEB H142 C14 C15 109.470 3.000
DEB C14 C15 H153 109.470 3.000
DEB C14 C15 H152 109.470 3.000
DEB C14 C15 H151 109.470 3.000
DEB H153 C15 H152 109.470 3.000
DEB H153 C15 H151 109.470 3.000
DEB H152 C15 H151 109.470 3.000
DEB C13 O16 C1 111.800 3.000
DEB O16 C1 O17 119.000 3.000
DEB O16 C1 C2 120.000 3.000
DEB O17 C1 C2 120.500 3.000
DEB C9 C8 H8 108.810 3.000
DEB C9 C8 C23 109.470 3.000
DEB C9 C8 C7 109.470 3.000
DEB H8 C8 C23 108.340 3.000
DEB H8 C8 C7 108.340 3.000
DEB C23 C8 C7 111.000 3.000
DEB C8 C23 H233 109.470 3.000
DEB C8 C23 H232 109.470 3.000
DEB C8 C23 H231 109.470 3.000
DEB H233 C23 H232 109.470 3.000
DEB H233 C23 H231 109.470 3.000
DEB H232 C23 H231 109.470 3.000
DEB C8 C7 H71 109.470 3.000
DEB C8 C7 H72 109.470 3.000
DEB C8 C7 C6 111.000 3.000
DEB H71 C7 H72 107.900 3.000
DEB H71 C7 C6 109.470 3.000
DEB H72 C7 C6 109.470 3.000
DEB C7 C6 H6 108.340 3.000
DEB C7 C6 C22 111.000 3.000
DEB C7 C6 C5 111.000 3.000
DEB H6 C6 C22 108.340 3.000
DEB H6 C6 C5 108.340 3.000
DEB C22 C6 C5 111.000 3.000
DEB C6 C22 H223 109.470 3.000
DEB C6 C22 H222 109.470 3.000
DEB C6 C22 H221 109.470 3.000
DEB H223 C22 H222 109.470 3.000
DEB H223 C22 H221 109.470 3.000
DEB H222 C22 H221 109.470 3.000
DEB C6 C5 H5 108.340 3.000
DEB C6 C5 O21 109.470 3.000
DEB C6 C5 C4 111.000 3.000
DEB H5 C5 O21 109.470 3.000
DEB H5 C5 C4 108.340 3.000
DEB O21 C5 C4 109.470 3.000
DEB C5 O21 HO1 109.470 3.000
DEB C5 C4 H4 108.340 3.000
DEB C5 C4 C20 111.000 3.000
DEB C5 C4 C3 111.000 3.000
DEB H4 C4 C20 108.340 3.000
DEB H4 C4 C3 108.340 3.000
DEB C20 C4 C3 111.000 3.000
DEB C4 C20 H203 109.470 3.000
DEB C4 C20 H202 109.470 3.000
DEB C4 C20 H201 109.470 3.000
DEB H203 C20 H202 109.470 3.000
DEB H203 C20 H201 109.470 3.000
DEB H202 C20 H201 109.470 3.000
DEB C4 C3 H3 108.340 3.000
DEB C4 C3 O19 109.470 3.000
DEB C4 C3 C2 111.000 3.000
DEB H3 C3 O19 109.470 3.000
DEB H3 C3 C2 108.340 3.000
DEB O19 C3 C2 109.470 3.000
DEB C3 O19 HO9 109.470 3.000
DEB C3 C2 H2 108.340 3.000
DEB C3 C2 C18 111.000 3.000
DEB C3 C2 C1 109.470 3.000
DEB H2 C2 C18 108.340 3.000
DEB H2 C2 C1 108.810 3.000
DEB C18 C2 C1 109.470 3.000
DEB C2 C18 H183 109.470 3.000
DEB C2 C18 H182 109.470 3.000
DEB C2 C18 H181 109.470 3.000
DEB H183 C18 H182 109.470 3.000
DEB H183 C18 H181 109.470 3.000
DEB H182 C18 H181 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
DEB var_1 O24 C9 C10 C11 -115.112 20.000 3
DEB var_2 C9 C10 C25 H251 59.970 20.000 3
DEB var_3 C9 C10 C11 C12 -160.880 20.000 3
DEB var_4 C10 C11 O26 HO6 -60.019 20.000 1
DEB var_5 C10 C11 C12 C13 175.106 20.000 3
DEB var_6 C11 C12 C27 H271 179.991 20.000 3
DEB var_7 C11 C12 C13 O16 -63.685 20.000 3
DEB var_8 C12 C13 C14 C15 -174.961 20.000 3
DEB var_9 C13 C14 C15 H151 -179.965 20.000 3
DEB var_10 C12 C13 O16 C1 110.765 20.000 1
DEB var_11 C13 O16 C1 O17 3.223 20.000 1
DEB var_12 O16 C1 C2 C3 147.284 20.000 3
DEB var_13 O24 C9 C8 C7 103.501 20.000 3
DEB var_14 C9 C8 C23 H231 58.364 20.000 3
DEB var_15 C9 C8 C7 C6 -136.189 20.000 3
DEB var_16 C8 C7 C6 C5 -174.097 20.000 3
DEB var_17 C7 C6 C22 H221 61.083 20.000 3
DEB var_18 C7 C6 C5 C4 52.041 20.000 3
DEB var_19 C6 C5 O21 HO1 57.745 20.000 1
DEB var_20 C6 C5 C4 C3 -123.476 20.000 3
DEB var_21 C5 C4 C20 H201 -179.462 20.000 3
DEB var_22 C5 C4 C3 C2 144.943 20.000 3
DEB var_23 C4 C3 O19 HO9 -179.888 20.000 1
DEB var_24 C4 C3 C2 C18 130.452 20.000 3
DEB var_25 C3 C2 C18 H181 174.590 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
DEB chir_01 C2 C1 C3 C18 negativ
DEB chir_02 C3 C2 C4 O19 positiv
DEB chir_03 C4 C3 C5 C20 negativ
DEB chir_04 C5 C4 C6 O21 positiv
DEB chir_05 C6 C5 C7 C22 positiv
DEB chir_06 C8 C7 C9 C23 positiv
DEB chir_07 C10 C9 C11 C25 negativ
DEB chir_08 C11 C10 C12 O26 positiv
DEB chir_09 C12 C11 C13 C27 positiv
DEB chir_10 C13 C12 C14 O16 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
DEB plan-1 C1 0.020
DEB plan-1 C2 0.020
DEB plan-1 O16 0.020
DEB plan-1 O17 0.020
DEB plan-2 C9 0.020
DEB plan-2 C8 0.020
DEB plan-2 C10 0.020
DEB plan-2 O24 0.020
# ------------------------------------------------------
|
