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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
GLE GLE '1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO' non-polymer 57 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLE
#
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
GLE O22 O OP -0.500 0.000 0.000 0.000
GLE P2 P P 0.000 -1.339 -0.554 -0.315
GLE O21 O OP -0.500 -2.249 0.549 -0.711
GLE O23 O O2 0.000 -1.212 -1.605 -1.527
GLE C2P C CH3 0.000 -0.684 -0.888 -2.644
GLE H2P3 H H 0.000 -1.342 -0.098 -2.899
GLE H2P2 H H 0.000 0.264 -0.489 -2.392
GLE H2P1 H H 0.000 -0.583 -1.544 -3.469
GLE O2 O O2 0.000 -1.931 -1.298 0.983
GLE C2 C CH1 0.000 -2.019 -0.318 2.018
GLE H2 H H 0.000 -1.663 0.649 1.636
GLE C3 C CH2 0.000 -1.154 -0.747 3.204
GLE H31 H H 0.000 -1.509 -1.707 3.584
GLE H32 H H 0.000 -1.222 0.004 3.994
GLE O3 O O2 0.000 0.206 -0.874 2.782
GLE C31 C CH2 0.000 0.959 -1.275 3.927
GLE H311 H H 0.000 0.577 -2.229 4.298
GLE H312 H H 0.000 0.864 -0.518 4.708
GLE C32 C CT 0.000 2.431 -1.430 3.541
GLE F33 F F 0.000 2.919 -0.208 3.068
GLE F32 F F 0.000 2.553 -2.398 2.539
GLE F31 F F 0.000 3.169 -1.823 4.662
GLE C1 C CH2 0.000 -3.474 -0.181 2.470
GLE H11 H H 0.000 -3.540 0.569 3.261
GLE H12 H H 0.000 -3.828 -1.142 2.851
GLE O1 O O2 0.000 -4.282 0.220 1.363
GLE C11 C CH2 0.000 -5.621 0.328 1.846
GLE H111 H H 0.000 -5.660 1.071 2.645
GLE H112 H H 0.000 -5.947 -0.639 2.234
GLE C12 C CH2 0.000 -6.544 0.757 0.703
GLE H121 H H 0.000 -6.503 0.014 -0.096
GLE H122 H H 0.000 -6.216 1.724 0.315
GLE C13 C CH2 0.000 -7.979 0.873 1.221
GLE H131 H H 0.000 -8.017 1.617 2.020
GLE H132 H H 0.000 -8.304 -0.094 1.609
GLE C14 C CH2 0.000 -8.900 1.302 0.078
GLE H141 H H 0.000 -8.859 0.558 -0.720
GLE H142 H H 0.000 -8.572 2.269 -0.310
GLE C15 C CH2 0.000 -10.335 1.419 0.596
GLE H151 H H 0.000 -10.372 2.163 1.395
GLE H152 H H 0.000 -10.660 0.452 0.985
GLE C16 C CH2 0.000 -11.257 1.849 -0.546
GLE H161 H H 0.000 -11.216 1.105 -1.344
GLE H162 H H 0.000 -10.929 2.815 -0.933
GLE C17 C CH2 0.000 -12.692 1.965 -0.028
GLE H171 H H 0.000 -12.730 2.708 0.771
GLE H172 H H 0.000 -13.017 0.997 0.360
GLE C18 C CH2 0.000 -13.614 2.394 -1.170
GLE H181 H H 0.000 -13.573 1.650 -1.969
GLE H182 H H 0.000 -13.287 3.361 -1.558
GLE C19 C CH2 0.000 -15.048 2.510 -0.653
GLE H191 H H 0.000 -15.087 3.253 0.146
GLE H192 H H 0.000 -15.373 1.542 -0.265
GLE C20 C CH3 0.000 -15.971 2.939 -1.795
GLE H203 H H 0.000 -15.656 3.878 -2.174
GLE H202 H H 0.000 -15.936 2.218 -2.572
GLE H201 H H 0.000 -16.966 3.021 -1.438
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
GLE O22 n/a P2 START
GLE P2 O22 O2 .
GLE O21 P2 . .
GLE O23 P2 C2P .
GLE C2P O23 H2P1 .
GLE H2P3 C2P . .
GLE H2P2 C2P . .
GLE H2P1 C2P . .
GLE O2 P2 C2 .
GLE C2 O2 C1 .
GLE H2 C2 . .
GLE C3 C2 O3 .
GLE H31 C3 . .
GLE H32 C3 . .
GLE O3 C3 C31 .
GLE C31 O3 C32 .
GLE H311 C31 . .
GLE H312 C31 . .
GLE C32 C31 F31 .
GLE F33 C32 . .
GLE F32 C32 . .
GLE F31 C32 . .
GLE C1 C2 O1 .
GLE H11 C1 . .
GLE H12 C1 . .
GLE O1 C1 C11 .
GLE C11 O1 C12 .
GLE H111 C11 . .
GLE H112 C11 . .
GLE C12 C11 C13 .
GLE H121 C12 . .
GLE H122 C12 . .
GLE C13 C12 C14 .
GLE H131 C13 . .
GLE H132 C13 . .
GLE C14 C13 C15 .
GLE H141 C14 . .
GLE H142 C14 . .
GLE C15 C14 C16 .
GLE H151 C15 . .
GLE H152 C15 . .
GLE C16 C15 C17 .
GLE H161 C16 . .
GLE H162 C16 . .
GLE C17 C16 C18 .
GLE H171 C17 . .
GLE H172 C17 . .
GLE C18 C17 C19 .
GLE H181 C18 . .
GLE H182 C18 . .
GLE C19 C18 C20 .
GLE H191 C19 . .
GLE H192 C19 . .
GLE C20 C19 H201 .
GLE H203 C20 . .
GLE H202 C20 . .
GLE H201 C20 . 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
GLE O1 C1 single 1.426 0.020
GLE C1 C2 single 1.524 0.020
GLE H11 C1 single 1.092 0.020
GLE H12 C1 single 1.092 0.020
GLE C11 O1 single 1.426 0.020
GLE C2 O2 single 1.426 0.020
GLE C3 C2 single 1.524 0.020
GLE H2 C2 single 1.099 0.020
GLE O2 P2 single 1.610 0.020
GLE O3 C3 single 1.426 0.020
GLE H31 C3 single 1.092 0.020
GLE H32 C3 single 1.092 0.020
GLE C31 O3 single 1.426 0.020
GLE C32 C31 single 1.524 0.020
GLE H311 C31 single 1.092 0.020
GLE H312 C31 single 1.092 0.020
GLE F31 C32 single 1.320 0.020
GLE F32 C32 single 1.320 0.020
GLE F33 C32 single 1.320 0.020
GLE O21 P2 deloc 1.510 0.020
GLE P2 O22 deloc 1.510 0.020
GLE O23 P2 single 1.610 0.020
GLE C2P O23 single 1.426 0.020
GLE H2P1 C2P single 1.059 0.020
GLE H2P2 C2P single 1.059 0.020
GLE H2P3 C2P single 1.059 0.020
GLE C12 C11 single 1.524 0.020
GLE H111 C11 single 1.092 0.020
GLE H112 C11 single 1.092 0.020
GLE C13 C12 single 1.524 0.020
GLE H121 C12 single 1.092 0.020
GLE H122 C12 single 1.092 0.020
GLE C14 C13 single 1.524 0.020
GLE H131 C13 single 1.092 0.020
GLE H132 C13 single 1.092 0.020
GLE C15 C14 single 1.524 0.020
GLE H141 C14 single 1.092 0.020
GLE H142 C14 single 1.092 0.020
GLE C16 C15 single 1.524 0.020
GLE H151 C15 single 1.092 0.020
GLE H152 C15 single 1.092 0.020
GLE C17 C16 single 1.524 0.020
GLE H161 C16 single 1.092 0.020
GLE H162 C16 single 1.092 0.020
GLE C18 C17 single 1.524 0.020
GLE H171 C17 single 1.092 0.020
GLE H172 C17 single 1.092 0.020
GLE C19 C18 single 1.524 0.020
GLE H181 C18 single 1.092 0.020
GLE H182 C18 single 1.092 0.020
GLE C20 C19 single 1.513 0.020
GLE H191 C19 single 1.092 0.020
GLE H192 C19 single 1.092 0.020
GLE H201 C20 single 1.059 0.020
GLE H202 C20 single 1.059 0.020
GLE H203 C20 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
GLE O22 P2 O21 119.900 3.000
GLE O22 P2 O23 108.200 3.000
GLE O22 P2 O2 108.200 3.000
GLE O21 P2 O23 108.200 3.000
GLE O21 P2 O2 108.200 3.000
GLE O23 P2 O2 102.600 3.000
GLE P2 O23 C2P 120.000 3.000
GLE O23 C2P H2P3 109.470 3.000
GLE O23 C2P H2P2 109.470 3.000
GLE O23 C2P H2P1 109.470 3.000
GLE H2P3 C2P H2P2 109.470 3.000
GLE H2P3 C2P H2P1 109.470 3.000
GLE H2P2 C2P H2P1 109.470 3.000
GLE P2 O2 C2 120.500 3.000
GLE O2 C2 H2 109.470 3.000
GLE O2 C2 C3 109.470 3.000
GLE O2 C2 C1 109.470 3.000
GLE H2 C2 C3 108.340 3.000
GLE H2 C2 C1 108.340 3.000
GLE C3 C2 C1 109.470 3.000
GLE C2 C3 H31 109.470 3.000
GLE C2 C3 H32 109.470 3.000
GLE C2 C3 O3 109.470 3.000
GLE H31 C3 H32 107.900 3.000
GLE H31 C3 O3 109.470 3.000
GLE H32 C3 O3 109.470 3.000
GLE C3 O3 C31 111.800 3.000
GLE O3 C31 H311 109.470 3.000
GLE O3 C31 H312 109.470 3.000
GLE O3 C31 C32 109.500 3.000
GLE H311 C31 H312 107.900 3.000
GLE H311 C31 C32 109.470 3.000
GLE H312 C31 C32 109.470 3.000
GLE C31 C32 F33 109.470 3.000
GLE C31 C32 F32 109.470 3.000
GLE C31 C32 F31 109.470 3.000
GLE F33 C32 F32 109.470 3.000
GLE F33 C32 F31 109.470 3.000
GLE F32 C32 F31 109.470 3.000
GLE C2 C1 H11 109.470 3.000
GLE C2 C1 H12 109.470 3.000
GLE C2 C1 O1 109.470 3.000
GLE H11 C1 H12 107.900 3.000
GLE H11 C1 O1 109.470 3.000
GLE H12 C1 O1 109.470 3.000
GLE C1 O1 C11 111.800 3.000
GLE O1 C11 H111 109.470 3.000
GLE O1 C11 H112 109.470 3.000
GLE O1 C11 C12 109.470 3.000
GLE H111 C11 H112 107.900 3.000
GLE H111 C11 C12 109.470 3.000
GLE H112 C11 C12 109.470 3.000
GLE C11 C12 H121 109.470 3.000
GLE C11 C12 H122 109.470 3.000
GLE C11 C12 C13 111.000 3.000
GLE H121 C12 H122 107.900 3.000
GLE H121 C12 C13 109.470 3.000
GLE H122 C12 C13 109.470 3.000
GLE C12 C13 H131 109.470 3.000
GLE C12 C13 H132 109.470 3.000
GLE C12 C13 C14 111.000 3.000
GLE H131 C13 H132 107.900 3.000
GLE H131 C13 C14 109.470 3.000
GLE H132 C13 C14 109.470 3.000
GLE C13 C14 H141 109.470 3.000
GLE C13 C14 H142 109.470 3.000
GLE C13 C14 C15 111.000 3.000
GLE H141 C14 H142 107.900 3.000
GLE H141 C14 C15 109.470 3.000
GLE H142 C14 C15 109.470 3.000
GLE C14 C15 H151 109.470 3.000
GLE C14 C15 H152 109.470 3.000
GLE C14 C15 C16 111.000 3.000
GLE H151 C15 H152 107.900 3.000
GLE H151 C15 C16 109.470 3.000
GLE H152 C15 C16 109.470 3.000
GLE C15 C16 H161 109.470 3.000
GLE C15 C16 H162 109.470 3.000
GLE C15 C16 C17 111.000 3.000
GLE H161 C16 H162 107.900 3.000
GLE H161 C16 C17 109.470 3.000
GLE H162 C16 C17 109.470 3.000
GLE C16 C17 H171 109.470 3.000
GLE C16 C17 H172 109.470 3.000
GLE C16 C17 C18 111.000 3.000
GLE H171 C17 H172 107.900 3.000
GLE H171 C17 C18 109.470 3.000
GLE H172 C17 C18 109.470 3.000
GLE C17 C18 H181 109.470 3.000
GLE C17 C18 H182 109.470 3.000
GLE C17 C18 C19 111.000 3.000
GLE H181 C18 H182 107.900 3.000
GLE H181 C18 C19 109.470 3.000
GLE H182 C18 C19 109.470 3.000
GLE C18 C19 H191 109.470 3.000
GLE C18 C19 H192 109.470 3.000
GLE C18 C19 C20 111.000 3.000
GLE H191 C19 H192 107.900 3.000
GLE H191 C19 C20 109.470 3.000
GLE H192 C19 C20 109.470 3.000
GLE C19 C20 H203 109.470 3.000
GLE C19 C20 H202 109.470 3.000
GLE C19 C20 H201 109.470 3.000
GLE H203 C20 H202 109.470 3.000
GLE H203 C20 H201 109.470 3.000
GLE H202 C20 H201 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
GLE var_1 O22 P2 O23 C2P -59.997 20.000 1
GLE var_2 P2 O23 C2P H2P1 -179.979 20.000 1
GLE var_3 O22 P2 O2 C2 59.977 20.000 1
GLE var_4 P2 O2 C2 C1 119.951 20.000 1
GLE var_5 O2 C2 C3 O3 59.909 20.000 3
GLE var_6 C2 C3 O3 C31 -179.985 20.000 1
GLE var_7 C3 O3 C31 C32 -179.984 20.000 1
GLE var_8 O3 C31 C32 F31 -179.966 20.000 1
GLE var_9 O2 C2 C1 O1 -59.910 20.000 3
GLE var_10 C2 C1 O1 C11 179.957 20.000 1
GLE var_11 C1 O1 C11 C12 -179.996 20.000 1
GLE var_12 O1 C11 C12 C13 -179.989 20.000 3
GLE var_13 C11 C12 C13 C14 -179.999 20.000 3
GLE var_14 C12 C13 C14 C15 -179.961 20.000 3
GLE var_15 C13 C14 C15 C16 179.990 20.000 3
GLE var_16 C14 C15 C16 C17 179.952 20.000 3
GLE var_17 C15 C16 C17 C18 180.000 20.000 3
GLE var_18 C16 C17 C18 C19 179.999 20.000 3
GLE var_19 C17 C18 C19 C20 180.000 20.000 3
GLE var_20 C18 C19 C20 H201 -179.943 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
GLE chir_01 C2 C1 O2 C3 positiv
GLE chir_02 C32 C31 F31 F32 negativ
# ------------------------------------------------------
|
