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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
OLC OLC '(2R)-2,3-dihydroxypropyl (9Z)-octade' non-polymer 65 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OLC
#
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
OLC O19 O O -0.500 0.000 0.000 0.000
OLC C1 C C 0.000 -0.541 -0.996 0.530
OLC O20 O O2 -0.500 0.152 -1.989 0.846
OLC C21 C CH2 0.000 1.626 -1.988 0.590
OLC H21 H H 0.000 2.059 -1.143 1.129
OLC H21A H H 0.000 1.779 -1.850 -0.483
OLC C22 C CH1 0.000 2.300 -3.285 1.041
OLC H22 H H 0.000 1.804 -4.142 0.565
OLC O23 O OH1 0.000 2.199 -3.405 2.462
OLC HO23 H H 0.000 2.636 -2.651 2.880
OLC C24 C CH2 0.000 3.775 -3.259 0.635
OLC H24 H H 0.000 4.288 -2.461 1.176
OLC H24A H H 0.000 3.854 -3.078 -0.439
OLC O25 O OH1 0.000 4.378 -4.516 0.953
OLC HO25 H H 0.000 5.310 -4.500 0.696
OLC C2 C CH2 0.000 -2.025 -1.000 0.789
OLC H2 H H 0.000 -2.207 -1.120 1.859
OLC H2A H H 0.000 -2.487 -1.828 0.247
OLC C3 C CH2 0.000 -2.629 0.324 0.313
OLC H3 H H 0.000 -2.446 0.443 -0.757
OLC H3A H H 0.000 -2.165 1.151 0.855
OLC C4 C CH2 0.000 -4.136 0.320 0.577
OLC H4 H H 0.000 -4.317 0.201 1.647
OLC H4A H H 0.000 -4.598 -0.508 0.036
OLC C5 C CH2 0.000 -4.740 1.643 0.100
OLC H5 H H 0.000 -4.556 1.762 -0.969
OLC H5A H H 0.000 -4.277 2.470 0.642
OLC C6 C CH2 0.000 -6.248 1.640 0.363
OLC H6 H H 0.000 -6.430 1.519 1.433
OLC H6A H H 0.000 -6.709 0.812 -0.179
OLC C7 C CH2 0.000 -6.851 2.963 -0.112
OLC H7 H H 0.000 -6.667 3.083 -1.182
OLC H7A H H 0.000 -6.387 3.790 0.431
OLC C8 C CH2 0.000 -8.358 2.960 0.151
OLC H8 H H 0.000 -8.540 2.839 1.221
OLC H8A H H 0.000 -8.820 2.132 -0.392
OLC C9 C C1 0.000 -8.953 4.263 -0.318
OLC H9 H H 0.000 -8.538 5.197 0.022
OLC C10 C C1 0.000 -9.974 4.259 -1.138
OLC H10 H H 0.000 -10.322 5.182 -1.568
OLC C11 C CH2 0.000 -10.661 2.963 -1.480
OLC H11 H H 0.000 -10.255 2.161 -0.859
OLC H11A H H 0.000 -10.489 2.728 -2.533
OLC C12 C CH2 0.000 -12.163 3.097 -1.224
OLC H12 H H 0.000 -12.567 3.900 -1.845
OLC H12A H H 0.000 -12.332 3.333 -0.171
OLC C13 C CH2 0.000 -12.860 1.780 -1.572
OLC H13 H H 0.000 -12.455 0.979 -0.951
OLC H13A H H 0.000 -12.689 1.545 -2.625
OLC C14 C CH2 0.000 -14.362 1.916 -1.316
OLC H14 H H 0.000 -14.766 2.718 -1.937
OLC H14A H H 0.000 -14.532 2.152 -0.263
OLC C15 C CH2 0.000 -15.060 0.599 -1.664
OLC H15 H H 0.000 -14.654 -0.202 -1.042
OLC H15A H H 0.000 -14.888 0.364 -2.716
OLC C16 C CH2 0.000 -16.562 0.734 -1.408
OLC H16 H H 0.000 -16.966 1.536 -2.029
OLC H16A H H 0.000 -16.731 0.970 -0.355
OLC C17 C CH2 0.000 -17.259 -0.582 -1.755
OLC H17 H H 0.000 -16.853 -1.384 -1.134
OLC H17A H H 0.000 -17.088 -0.817 -2.808
OLC C18 C CH3 0.000 -18.761 -0.447 -1.499
OLC H18B H H 0.000 -19.248 -1.359 -1.739
OLC H18A H H 0.000 -18.930 -0.219 -0.478
OLC H18 H H 0.000 -19.158 0.330 -2.102
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
OLC O19 n/a C1 START
OLC C1 O19 C2 .
OLC O20 C1 C21 .
OLC C21 O20 C22 .
OLC H21 C21 . .
OLC H21A C21 . .
OLC C22 C21 C24 .
OLC H22 C22 . .
OLC O23 C22 HO23 .
OLC HO23 O23 . .
OLC C24 C22 O25 .
OLC H24 C24 . .
OLC H24A C24 . .
OLC O25 C24 HO25 .
OLC HO25 O25 . .
OLC C2 C1 C3 .
OLC H2 C2 . .
OLC H2A C2 . .
OLC C3 C2 C4 .
OLC H3 C3 . .
OLC H3A C3 . .
OLC C4 C3 C5 .
OLC H4 C4 . .
OLC H4A C4 . .
OLC C5 C4 C6 .
OLC H5 C5 . .
OLC H5A C5 . .
OLC C6 C5 C7 .
OLC H6 C6 . .
OLC H6A C6 . .
OLC C7 C6 C8 .
OLC H7 C7 . .
OLC H7A C7 . .
OLC C8 C7 C9 .
OLC H8 C8 . .
OLC H8A C8 . .
OLC C9 C8 C10 .
OLC H9 C9 . .
OLC C10 C9 C11 .
OLC H10 C10 . .
OLC C11 C10 C12 .
OLC H11 C11 . .
OLC H11A C11 . .
OLC C12 C11 C13 .
OLC H12 C12 . .
OLC H12A C12 . .
OLC C13 C12 C14 .
OLC H13 C13 . .
OLC H13A C13 . .
OLC C14 C13 C15 .
OLC H14 C14 . .
OLC H14A C14 . .
OLC C15 C14 C16 .
OLC H15 C15 . .
OLC H15A C15 . .
OLC C16 C15 C17 .
OLC H16 C16 . .
OLC H16A C16 . .
OLC C17 C16 C18 .
OLC H17 C17 . .
OLC H17A C17 . .
OLC C18 C17 H18 .
OLC H18B C18 . .
OLC H18A C18 . .
OLC H18 C18 . 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
OLC C18 C17 single 1.513 0.020
OLC C10 C9 double 1.330 0.020
OLC C11 C10 single 1.510 0.020
OLC C9 C8 single 1.510 0.020
OLC C17 C16 single 1.524 0.020
OLC C12 C11 single 1.524 0.020
OLC C8 C7 single 1.524 0.020
OLC C24 C22 single 1.524 0.020
OLC O25 C24 single 1.432 0.020
OLC C16 C15 single 1.524 0.020
OLC C13 C12 single 1.524 0.020
OLC C7 C6 single 1.524 0.020
OLC C15 C14 single 1.524 0.020
OLC C14 C13 single 1.524 0.020
OLC C6 C5 single 1.524 0.020
OLC C5 C4 single 1.524 0.020
OLC C4 C3 single 1.524 0.020
OLC C3 C2 single 1.524 0.020
OLC C2 C1 single 1.510 0.020
OLC C22 C21 single 1.524 0.020
OLC C21 O20 single 1.426 0.020
OLC C1 O19 deloc 1.220 0.020
OLC O20 C1 deloc 1.454 0.020
OLC O23 C22 single 1.432 0.020
OLC H18 C18 single 1.059 0.020
OLC H18A C18 single 1.059 0.020
OLC H18B C18 single 1.059 0.020
OLC H10 C10 single 1.077 0.020
OLC H9 C9 single 1.077 0.020
OLC H17 C17 single 1.092 0.020
OLC H17A C17 single 1.092 0.020
OLC H11 C11 single 1.092 0.020
OLC H11A C11 single 1.092 0.020
OLC H8 C8 single 1.092 0.020
OLC H8A C8 single 1.092 0.020
OLC H24 C24 single 1.092 0.020
OLC H24A C24 single 1.092 0.020
OLC H16 C16 single 1.092 0.020
OLC H16A C16 single 1.092 0.020
OLC H12 C12 single 1.092 0.020
OLC H12A C12 single 1.092 0.020
OLC H7 C7 single 1.092 0.020
OLC H7A C7 single 1.092 0.020
OLC H15 C15 single 1.092 0.020
OLC H15A C15 single 1.092 0.020
OLC H13 C13 single 1.092 0.020
OLC H13A C13 single 1.092 0.020
OLC H6 C6 single 1.092 0.020
OLC H6A C6 single 1.092 0.020
OLC H14 C14 single 1.092 0.020
OLC H14A C14 single 1.092 0.020
OLC H5 C5 single 1.092 0.020
OLC H5A C5 single 1.092 0.020
OLC H4 C4 single 1.092 0.020
OLC H4A C4 single 1.092 0.020
OLC H3 C3 single 1.092 0.020
OLC H3A C3 single 1.092 0.020
OLC H2 C2 single 1.092 0.020
OLC H2A C2 single 1.092 0.020
OLC H21 C21 single 1.092 0.020
OLC H21A C21 single 1.092 0.020
OLC H22 C22 single 1.099 0.020
OLC HO25 O25 single 0.967 0.020
OLC HO23 O23 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
OLC O19 C1 O20 119.000 3.000
OLC O19 C1 C2 120.500 3.000
OLC O20 C1 C2 120.000 3.000
OLC C1 O20 C21 120.000 3.000
OLC O20 C21 H21 109.470 3.000
OLC O20 C21 H21A 109.470 3.000
OLC O20 C21 C22 109.470 3.000
OLC H21 C21 H21A 107.900 3.000
OLC H21 C21 C22 109.470 3.000
OLC H21A C21 C22 109.470 3.000
OLC C21 C22 H22 108.340 3.000
OLC C21 C22 O23 109.470 3.000
OLC C21 C22 C24 109.470 3.000
OLC H22 C22 O23 109.470 3.000
OLC H22 C22 C24 108.340 3.000
OLC O23 C22 C24 109.470 3.000
OLC C22 O23 HO23 109.470 3.000
OLC C22 C24 H24 109.470 3.000
OLC C22 C24 H24A 109.470 3.000
OLC C22 C24 O25 109.470 3.000
OLC H24 C24 H24A 107.900 3.000
OLC H24 C24 O25 109.470 3.000
OLC H24A C24 O25 109.470 3.000
OLC C24 O25 HO25 109.470 3.000
OLC C1 C2 H2 109.470 3.000
OLC C1 C2 H2A 109.470 3.000
OLC C1 C2 C3 109.470 3.000
OLC H2 C2 H2A 107.900 3.000
OLC H2 C2 C3 109.470 3.000
OLC H2A C2 C3 109.470 3.000
OLC C2 C3 H3 109.470 3.000
OLC C2 C3 H3A 109.470 3.000
OLC C2 C3 C4 111.000 3.000
OLC H3 C3 H3A 107.900 3.000
OLC H3 C3 C4 109.470 3.000
OLC H3A C3 C4 109.470 3.000
OLC C3 C4 H4 109.470 3.000
OLC C3 C4 H4A 109.470 3.000
OLC C3 C4 C5 111.000 3.000
OLC H4 C4 H4A 107.900 3.000
OLC H4 C4 C5 109.470 3.000
OLC H4A C4 C5 109.470 3.000
OLC C4 C5 H5 109.470 3.000
OLC C4 C5 H5A 109.470 3.000
OLC C4 C5 C6 111.000 3.000
OLC H5 C5 H5A 107.900 3.000
OLC H5 C5 C6 109.470 3.000
OLC H5A C5 C6 109.470 3.000
OLC C5 C6 H6 109.470 3.000
OLC C5 C6 H6A 109.470 3.000
OLC C5 C6 C7 111.000 3.000
OLC H6 C6 H6A 107.900 3.000
OLC H6 C6 C7 109.470 3.000
OLC H6A C6 C7 109.470 3.000
OLC C6 C7 H7 109.470 3.000
OLC C6 C7 H7A 109.470 3.000
OLC C6 C7 C8 111.000 3.000
OLC H7 C7 H7A 107.900 3.000
OLC H7 C7 C8 109.470 3.000
OLC H7A C7 C8 109.470 3.000
OLC C7 C8 H8 109.470 3.000
OLC C7 C8 H8A 109.470 3.000
OLC C7 C8 C9 109.470 3.000
OLC H8 C8 H8A 107.900 3.000
OLC H8 C8 C9 109.470 3.000
OLC H8A C8 C9 109.470 3.000
OLC C8 C9 H9 120.000 3.000
OLC C8 C9 C10 120.000 3.000
OLC H9 C9 C10 120.000 3.000
OLC C9 C10 H10 120.000 3.000
OLC C9 C10 C11 120.000 3.000
OLC H10 C10 C11 120.000 3.000
OLC C10 C11 H11 109.470 3.000
OLC C10 C11 H11A 109.470 3.000
OLC C10 C11 C12 109.470 3.000
OLC H11 C11 H11A 107.900 3.000
OLC H11 C11 C12 109.470 3.000
OLC H11A C11 C12 109.470 3.000
OLC C11 C12 H12 109.470 3.000
OLC C11 C12 H12A 109.470 3.000
OLC C11 C12 C13 111.000 3.000
OLC H12 C12 H12A 107.900 3.000
OLC H12 C12 C13 109.470 3.000
OLC H12A C12 C13 109.470 3.000
OLC C12 C13 H13 109.470 3.000
OLC C12 C13 H13A 109.470 3.000
OLC C12 C13 C14 111.000 3.000
OLC H13 C13 H13A 107.900 3.000
OLC H13 C13 C14 109.470 3.000
OLC H13A C13 C14 109.470 3.000
OLC C13 C14 H14 109.470 3.000
OLC C13 C14 H14A 109.470 3.000
OLC C13 C14 C15 111.000 3.000
OLC H14 C14 H14A 107.900 3.000
OLC H14 C14 C15 109.470 3.000
OLC H14A C14 C15 109.470 3.000
OLC C14 C15 H15 109.470 3.000
OLC C14 C15 H15A 109.470 3.000
OLC C14 C15 C16 111.000 3.000
OLC H15 C15 H15A 107.900 3.000
OLC H15 C15 C16 109.470 3.000
OLC H15A C15 C16 109.470 3.000
OLC C15 C16 H16 109.470 3.000
OLC C15 C16 H16A 109.470 3.000
OLC C15 C16 C17 111.000 3.000
OLC H16 C16 H16A 107.900 3.000
OLC H16 C16 C17 109.470 3.000
OLC H16A C16 C17 109.470 3.000
OLC C16 C17 H17 109.470 3.000
OLC C16 C17 H17A 109.470 3.000
OLC C16 C17 C18 111.000 3.000
OLC H17 C17 H17A 107.900 3.000
OLC H17 C17 C18 109.470 3.000
OLC H17A C17 C18 109.470 3.000
OLC C17 C18 H18B 109.470 3.000
OLC C17 C18 H18A 109.470 3.000
OLC C17 C18 H18 109.470 3.000
OLC H18B C18 H18A 109.470 3.000
OLC H18B C18 H18 109.470 3.000
OLC H18A C18 H18 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
OLC var_1 O19 C1 O20 C21 -0.012 20.000 1
OLC var_2 C1 O20 C21 C22 -179.993 20.000 1
OLC var_3 O20 C21 C22 C24 175.007 20.000 3
OLC var_4 C21 C22 O23 HO23 -59.960 20.000 1
OLC var_5 C21 C22 C24 O25 -175.030 20.000 3
OLC var_6 C22 C24 O25 HO25 -179.987 20.000 1
OLC var_7 O19 C1 C2 C3 0.015 20.000 3
OLC var_8 C1 C2 C3 C4 -179.956 20.000 3
OLC var_9 C2 C3 C4 C5 -179.983 20.000 3
OLC var_10 C3 C4 C5 C6 179.957 20.000 3
OLC var_11 C4 C5 C6 C7 179.941 20.000 3
OLC var_12 C5 C6 C7 C8 180.000 20.000 3
OLC var_13 C6 C7 C8 C9 -179.977 20.000 3
OLC var_14 C7 C8 C9 C10 127.208 20.000 1
OLC CONST_1 C8 C9 C10 C11 7.526 0.000 0
OLC var_15 C9 C10 C11 C12 127.178 20.000 1
OLC var_16 C10 C11 C12 C13 179.998 20.000 3
OLC var_17 C11 C12 C13 C14 -179.989 20.000 3
OLC var_18 C12 C13 C14 C15 180.000 20.000 3
OLC var_19 C13 C14 C15 C16 179.989 20.000 3
OLC var_20 C14 C15 C16 C17 179.989 20.000 3
OLC var_21 C15 C16 C17 C18 180.000 20.000 3
OLC var_22 C16 C17 C18 H18 60.014 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
OLC chir_01 C22 C24 C21 O23 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
OLC plan-1 C10 0.020
OLC plan-1 C9 0.020
OLC plan-1 C11 0.020
OLC plan-1 H10 0.020
OLC plan-1 C8 0.020
OLC plan-1 H9 0.020
OLC plan-2 C1 0.020
OLC plan-2 C2 0.020
OLC plan-2 O19 0.020
OLC plan-2 O20 0.020
# ------------------------------------------------------
|
