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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
KGQ KGQ '"DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6' non-polymer 98 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KGQ
#
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
KGQ O7 O O 0.000 0.000 0.000 0.000
KGQ C4 C C 0.000 -0.829 -0.068 -0.902
KGQ O6 O O2 0.000 -1.182 -1.220 -1.544
KGQ C5 C CH1 0.000 -0.527 -2.392 -1.111
KGQ H5 H H 0.000 -0.737 -2.559 -0.046
KGQ C3 C CH2 0.000 -0.960 -3.604 -1.910
KGQ H31 H H 0.000 -1.155 -3.335 -2.951
KGQ H32A H H 0.000 -1.854 -4.057 -1.478
KGQ O4 O O2 0.000 0.127 -4.537 -1.852
KGQ C32 C CH1 0.000 1.321 -3.839 -1.462
KGQ H32 H H 0.000 1.678 -4.222 -0.496
KGQ O11 O O2 0.000 2.360 -3.951 -2.443
KGQ C2 C CH2 0.000 2.666 -2.640 -2.933
KGQ H21 H H 0.000 2.856 -2.658 -4.009
KGQ H22A H H 0.000 3.534 -2.222 -2.418
KGQ C1 C CH2 0.000 1.450 -1.788 -2.649
KGQ H11A H H 0.000 0.668 -1.890 -3.404
KGQ H12A H H 0.000 1.689 -0.730 -2.516
KGQ C C CH1 0.000 0.966 -2.368 -1.334
KGQ H H H 0.000 1.486 -1.908 -0.483
KGQ N N NH1 0.000 -1.542 0.988 -1.423
KGQ HN H H 0.000 -2.197 0.799 -2.169
KGQ C6 C CH1 0.000 -1.404 2.355 -0.962
KGQ H6 H H 0.000 -0.647 2.366 -0.165
KGQ C7 C CH1 0.000 -2.732 2.865 -0.360
KGQ H7 H H 0.000 -2.582 3.892 0.000
KGQ C20 C CH2 0.000 -3.872 2.867 -1.383
KGQ H201 H H 0.000 -4.022 1.853 -1.759
KGQ H202 H H 0.000 -3.610 3.526 -2.213
KGQ N1 N NT 0.000 -5.119 3.348 -0.742
KGQ S S ST 0.000 -5.426 5.046 -0.745
KGQ O9 O OS 0.000 -6.507 5.346 0.175
KGQ C23 C CR6 0.000 -6.036 5.325 -2.384
KGQ C24 C CR16 0.000 -7.395 5.228 -2.620
KGQ H24 H H 0.000 -8.076 4.985 -1.813
KGQ C25 C CR16 0.000 -7.878 5.449 -3.910
KGQ H25 H H 0.000 -8.939 5.378 -4.111
KGQ C26 C CR6 0.000 -6.992 5.762 -4.942
KGQ O5 O O2 0.000 -7.462 5.977 -6.200
KGQ C31 C CH3 0.000 -6.501 6.293 -7.208
KGQ H313 H H 0.000 -6.504 5.536 -7.948
KGQ H312 H H 0.000 -6.749 7.222 -7.652
KGQ H311 H H 0.000 -5.539 6.356 -6.770
KGQ C27 C CR16 0.000 -5.625 5.853 -4.682
KGQ H27 H H 0.000 -4.937 6.096 -5.483
KGQ C28 C CR16 0.000 -5.143 5.634 -3.393
KGQ H28 H H 0.000 -4.082 5.704 -3.184
KGQ O10 O OS 0.000 -4.169 5.762 -0.627
KGQ C21 C CH2 0.000 -6.266 2.439 -1.001
KGQ H211 H H 0.000 -6.312 2.243 -2.074
KGQ H212 H H 0.000 -7.181 2.944 -0.685
KGQ C22 C CH1 0.000 -6.124 1.113 -0.243
KGQ H22 H H 0.000 -5.180 0.652 -0.568
KGQ C29 C CH3 0.000 -7.247 0.133 -0.585
KGQ H293 H H 0.000 -7.294 0.000 -1.635
KGQ H292 H H 0.000 -7.058 -0.800 -0.120
KGQ H291 H H 0.000 -8.171 0.518 -0.238
KGQ C30 C CH3 0.000 -6.029 1.316 1.270
KGQ H303 H H 0.000 -5.814 0.390 1.738
KGQ H302 H H 0.000 -5.258 2.008 1.487
KGQ H301 H H 0.000 -6.951 1.690 1.635
KGQ O8 O OH1 0.000 -3.092 2.041 0.748
KGQ HO8 H H 0.000 -2.579 2.305 1.524
KGQ C8 C CH2 0.000 -0.880 3.220 -2.125
KGQ H81 H H 0.000 -1.058 4.263 -1.856
KGQ H82 H H 0.000 -1.471 2.966 -3.007
KGQ C9 C CR6 0.000 0.585 3.020 -2.425
KGQ C10 C CR16 0.000 0.965 2.050 -3.340
KGQ H10 H H 0.000 0.218 1.442 -3.834
KGQ C12 C CR16 0.000 2.320 1.865 -3.618
KGQ H12 H H 0.000 2.628 1.111 -4.331
KGQ C14 C CR6 0.000 3.277 2.652 -2.978
KGQ C13 C CR16 0.000 2.880 3.624 -2.058
KGQ H13 H H 0.000 3.623 4.235 -1.561
KGQ C11 C CR16 0.000 1.526 3.809 -1.780
KGQ H11 H H 0.000 1.212 4.561 -1.068
KGQ O O O2 0.000 4.598 2.473 -3.250
KGQ C15 C CH2 0.000 4.935 1.464 -4.199
KGQ H151 H H 0.000 4.526 1.691 -5.186
KGQ H152 H H 0.000 4.586 0.481 -3.878
KGQ P P P 0.000 6.723 1.469 -4.277
KGQ O2 O O 0.000 7.317 2.774 -4.725
KGQ O1 O O2 0.000 7.204 0.978 -2.811
KGQ C16 C CH2 0.000 6.806 -0.301 -2.348
KGQ H161 H H 0.000 7.181 -1.070 -3.026
KGQ H162 H H 0.000 5.716 -0.354 -2.306
KGQ C17 C CH3 0.000 7.378 -0.523 -0.963
KGQ H173 H H 0.000 8.435 -0.473 -1.005
KGQ H172 H H 0.000 7.015 0.225 -0.307
KGQ H171 H H 0.000 7.084 -1.477 -0.609
KGQ O3 O O2 0.000 7.100 0.202 -5.212
KGQ C18 C CH2 0.000 6.620 0.160 -6.544
KGQ H181 H H 0.000 6.995 1.023 -7.097
KGQ H182 H H 0.000 5.528 0.176 -6.542
KGQ C19 C CH3 0.000 7.105 -1.114 -7.203
KGQ H193 H H 0.000 8.164 -1.128 -7.206
KGQ H192 H H 0.000 6.742 -1.951 -6.665
KGQ H191 H H 0.000 6.749 -1.153 -8.200
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
KGQ O7 n/a C4 START
KGQ C4 O7 N .
KGQ O6 C4 C5 .
KGQ C5 O6 C3 .
KGQ H5 C5 . .
KGQ C3 C5 O4 .
KGQ H31 C3 . .
KGQ H32A C3 . .
KGQ O4 C3 C32 .
KGQ C32 O4 O11 .
KGQ H32 C32 . .
KGQ O11 C32 C2 .
KGQ C2 O11 C1 .
KGQ H21 C2 . .
KGQ H22A C2 . .
KGQ C1 C2 C .
KGQ H11A C1 . .
KGQ H12A C1 . .
KGQ C C1 H .
KGQ H C . .
KGQ N C4 C6 .
KGQ HN N . .
KGQ C6 N C8 .
KGQ H6 C6 . .
KGQ C7 C6 O8 .
KGQ H7 C7 . .
KGQ C20 C7 N1 .
KGQ H201 C20 . .
KGQ H202 C20 . .
KGQ N1 C20 C21 .
KGQ S N1 O10 .
KGQ O9 S . .
KGQ C23 S C24 .
KGQ C24 C23 C25 .
KGQ H24 C24 . .
KGQ C25 C24 C26 .
KGQ H25 C25 . .
KGQ C26 C25 C27 .
KGQ O5 C26 C31 .
KGQ C31 O5 H311 .
KGQ H313 C31 . .
KGQ H312 C31 . .
KGQ H311 C31 . .
KGQ C27 C26 C28 .
KGQ H27 C27 . .
KGQ C28 C27 H28 .
KGQ H28 C28 . .
KGQ O10 S . .
KGQ C21 N1 C22 .
KGQ H211 C21 . .
KGQ H212 C21 . .
KGQ C22 C21 C30 .
KGQ H22 C22 . .
KGQ C29 C22 H291 .
KGQ H293 C29 . .
KGQ H292 C29 . .
KGQ H291 C29 . .
KGQ C30 C22 H301 .
KGQ H303 C30 . .
KGQ H302 C30 . .
KGQ H301 C30 . .
KGQ O8 C7 HO8 .
KGQ HO8 O8 . .
KGQ C8 C6 C9 .
KGQ H81 C8 . .
KGQ H82 C8 . .
KGQ C9 C8 C10 .
KGQ C10 C9 C12 .
KGQ H10 C10 . .
KGQ C12 C10 C14 .
KGQ H12 C12 . .
KGQ C14 C12 O .
KGQ C13 C14 C11 .
KGQ H13 C13 . .
KGQ C11 C13 H11 .
KGQ H11 C11 . .
KGQ O C14 C15 .
KGQ C15 O P .
KGQ H151 C15 . .
KGQ H152 C15 . .
KGQ P C15 O3 .
KGQ O2 P . .
KGQ O1 P C16 .
KGQ C16 O1 C17 .
KGQ H161 C16 . .
KGQ H162 C16 . .
KGQ C17 C16 H171 .
KGQ H173 C17 . .
KGQ H172 C17 . .
KGQ H171 C17 . .
KGQ O3 P C18 .
KGQ C18 O3 C19 .
KGQ H181 C18 . .
KGQ H182 C18 . .
KGQ C19 C18 H191 .
KGQ H193 C19 . .
KGQ H192 C19 . .
KGQ H191 C19 . END
KGQ C C5 . ADD
KGQ C C32 . ADD
KGQ C9 C11 . ADD
KGQ C23 C28 . 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
KGQ C6 N single 1.450 0.020
KGQ N C4 single 1.330 0.020
KGQ HN N single 1.010 0.020
KGQ C C1 single 1.524 0.020
KGQ C C5 single 1.524 0.020
KGQ C C32 single 1.524 0.020
KGQ H C single 1.099 0.020
KGQ C15 O single 1.426 0.020
KGQ O C14 single 1.370 0.020
KGQ C8 C6 single 1.524 0.020
KGQ C7 C6 single 1.524 0.020
KGQ H6 C6 single 1.099 0.020
KGQ C9 C8 single 1.511 0.020
KGQ H81 C8 single 1.092 0.020
KGQ H82 C8 single 1.092 0.020
KGQ C9 C11 double 1.390 0.020
KGQ C10 C9 single 1.390 0.020
KGQ C11 C13 single 1.390 0.020
KGQ H11 C11 single 1.083 0.020
KGQ C13 C14 double 1.390 0.020
KGQ H13 C13 single 1.083 0.020
KGQ C14 C12 single 1.390 0.020
KGQ P C15 single 1.812 0.020
KGQ H151 C15 single 1.092 0.020
KGQ H152 C15 single 1.092 0.020
KGQ O1 P single 1.610 0.020
KGQ O3 P single 1.610 0.020
KGQ O2 P double 1.480 0.020
KGQ C18 O3 single 1.426 0.020
KGQ C19 C18 single 1.513 0.020
KGQ H181 C18 single 1.092 0.020
KGQ H182 C18 single 1.092 0.020
KGQ H191 C19 single 1.059 0.020
KGQ H192 C19 single 1.059 0.020
KGQ H193 C19 single 1.059 0.020
KGQ C16 O1 single 1.426 0.020
KGQ C17 C16 single 1.513 0.020
KGQ H161 C16 single 1.092 0.020
KGQ H162 C16 single 1.092 0.020
KGQ H171 C17 single 1.059 0.020
KGQ H172 C17 single 1.059 0.020
KGQ H173 C17 single 1.059 0.020
KGQ C12 C10 double 1.390 0.020
KGQ H12 C12 single 1.083 0.020
KGQ H10 C10 single 1.083 0.020
KGQ C20 C7 single 1.524 0.020
KGQ O8 C7 single 1.432 0.020
KGQ H7 C7 single 1.099 0.020
KGQ HO8 O8 single 0.967 0.020
KGQ N1 C20 single 1.469 0.020
KGQ H201 C20 single 1.092 0.020
KGQ H202 C20 single 1.092 0.020
KGQ S N1 single 1.610 0.020
KGQ C21 N1 single 1.469 0.020
KGQ C22 C21 single 1.524 0.020
KGQ H211 C21 single 1.092 0.020
KGQ H212 C21 single 1.092 0.020
KGQ C29 C22 single 1.524 0.020
KGQ C30 C22 single 1.524 0.020
KGQ H22 C22 single 1.099 0.020
KGQ H301 C30 single 1.059 0.020
KGQ H302 C30 single 1.059 0.020
KGQ H303 C30 single 1.059 0.020
KGQ H291 C29 single 1.059 0.020
KGQ H292 C29 single 1.059 0.020
KGQ H293 C29 single 1.059 0.020
KGQ O9 S double 1.436 0.020
KGQ C23 S single 1.595 0.020
KGQ O10 S double 1.436 0.020
KGQ C24 C23 double 1.390 0.020
KGQ C23 C28 single 1.390 0.020
KGQ C28 C27 double 1.390 0.020
KGQ H28 C28 single 1.083 0.020
KGQ C27 C26 single 1.390 0.020
KGQ H27 C27 single 1.083 0.020
KGQ O5 C26 single 1.370 0.020
KGQ C26 C25 double 1.390 0.020
KGQ C31 O5 single 1.426 0.020
KGQ H311 C31 single 1.059 0.020
KGQ H312 C31 single 1.059 0.020
KGQ H313 C31 single 1.059 0.020
KGQ C25 C24 single 1.390 0.020
KGQ H25 C25 single 1.083 0.020
KGQ H24 C24 single 1.083 0.020
KGQ C4 O7 double 1.220 0.020
KGQ O6 C4 single 1.454 0.020
KGQ C5 O6 single 1.426 0.020
KGQ C3 C5 single 1.524 0.020
KGQ H5 C5 single 1.099 0.020
KGQ O4 C3 single 1.426 0.020
KGQ H31 C3 single 1.092 0.020
KGQ H32A C3 single 1.092 0.020
KGQ C32 O4 single 1.426 0.020
KGQ O11 C32 single 1.426 0.020
KGQ H32 C32 single 1.099 0.020
KGQ C2 O11 single 1.426 0.020
KGQ C1 C2 single 1.524 0.020
KGQ H21 C2 single 1.092 0.020
KGQ H22A C2 single 1.092 0.020
KGQ H11A C1 single 1.092 0.020
KGQ H12A C1 single 1.092 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
KGQ O7 C4 O6 119.000 3.000
KGQ O7 C4 N 123.000 3.000
KGQ O6 C4 N 118.000 3.000
KGQ C4 O6 C5 111.800 3.000
KGQ O6 C5 H5 109.470 3.000
KGQ O6 C5 C3 109.470 3.000
KGQ O6 C5 C 109.470 3.000
KGQ H5 C5 C3 108.340 3.000
KGQ H5 C5 C 108.340 3.000
KGQ C3 C5 C 111.000 3.000
KGQ C5 C3 H31 109.470 3.000
KGQ C5 C3 H32A 109.470 3.000
KGQ C5 C3 O4 109.470 3.000
KGQ H31 C3 H32A 107.900 3.000
KGQ H31 C3 O4 109.470 3.000
KGQ H32A C3 O4 109.470 3.000
KGQ C3 O4 C32 111.800 3.000
KGQ O4 C32 H32 109.470 3.000
KGQ O4 C32 O11 109.470 3.000
KGQ O4 C32 C 109.470 3.000
KGQ H32 C32 O11 109.470 3.000
KGQ H32 C32 C 108.340 3.000
KGQ O11 C32 C 109.470 3.000
KGQ C32 O11 C2 111.800 3.000
KGQ O11 C2 H21 109.470 3.000
KGQ O11 C2 H22A 109.470 3.000
KGQ O11 C2 C1 109.470 3.000
KGQ H21 C2 H22A 107.900 3.000
KGQ H21 C2 C1 109.470 3.000
KGQ H22A C2 C1 109.470 3.000
KGQ C2 C1 H11A 109.470 3.000
KGQ C2 C1 H12A 109.470 3.000
KGQ C2 C1 C 111.000 3.000
KGQ H11A C1 H12A 107.900 3.000
KGQ H11A C1 C 109.470 3.000
KGQ H12A C1 C 109.470 3.000
KGQ C1 C H 108.340 3.000
KGQ C1 C C5 111.000 3.000
KGQ C1 C C32 111.000 3.000
KGQ C5 C C32 111.000 3.000
KGQ H C C5 108.340 3.000
KGQ H C C32 108.340 3.000
KGQ C4 N HN 120.000 3.000
KGQ C4 N C6 121.500 3.000
KGQ HN N C6 118.500 3.000
KGQ N C6 H6 108.550 3.000
KGQ N C6 C7 110.000 3.000
KGQ N C6 C8 110.000 3.000
KGQ H6 C6 C7 108.340 3.000
KGQ H6 C6 C8 108.340 3.000
KGQ C7 C6 C8 111.000 3.000
KGQ C6 C7 H7 108.340 3.000
KGQ C6 C7 C20 111.000 3.000
KGQ C6 C7 O8 109.470 3.000
KGQ H7 C7 C20 108.340 3.000
KGQ H7 C7 O8 109.470 3.000
KGQ C20 C7 O8 109.470 3.000
KGQ C7 C20 H201 109.470 3.000
KGQ C7 C20 H202 109.470 3.000
KGQ C7 C20 N1 109.500 3.000
KGQ H201 C20 H202 107.900 3.000
KGQ H201 C20 N1 109.470 3.000
KGQ H202 C20 N1 109.470 3.000
KGQ C20 N1 S 109.500 3.000
KGQ C20 N1 C21 109.470 3.000
KGQ S N1 C21 109.500 3.000
KGQ N1 S C23 109.500 3.000
KGQ N1 S O9 109.500 3.000
KGQ N1 S O10 109.500 3.000
KGQ C23 S O9 109.500 3.000
KGQ C23 S O10 109.500 3.000
KGQ O9 S O10 109.500 3.000
KGQ S C23 C24 120.000 3.000
KGQ S C23 C28 120.000 3.000
KGQ C24 C23 C28 120.000 3.000
KGQ C23 C24 H24 120.000 3.000
KGQ C23 C24 C25 120.000 3.000
KGQ H24 C24 C25 120.000 3.000
KGQ C24 C25 H25 120.000 3.000
KGQ C24 C25 C26 120.000 3.000
KGQ H25 C25 C26 120.000 3.000
KGQ C25 C26 O5 120.000 3.000
KGQ C25 C26 C27 120.000 3.000
KGQ O5 C26 C27 120.000 3.000
KGQ C26 O5 C31 120.000 3.000
KGQ O5 C31 H313 109.470 3.000
KGQ O5 C31 H312 109.470 3.000
KGQ O5 C31 H311 109.470 3.000
KGQ H313 C31 H312 109.470 3.000
KGQ H313 C31 H311 109.470 3.000
KGQ H312 C31 H311 109.470 3.000
KGQ C26 C27 H27 120.000 3.000
KGQ C26 C27 C28 120.000 3.000
KGQ H27 C27 C28 120.000 3.000
KGQ C27 C28 H28 120.000 3.000
KGQ C27 C28 C23 120.000 3.000
KGQ H28 C28 C23 120.000 3.000
KGQ N1 C21 H211 109.470 3.000
KGQ N1 C21 H212 109.470 3.000
KGQ N1 C21 C22 109.500 3.000
KGQ H211 C21 H212 107.900 3.000
KGQ H211 C21 C22 109.470 3.000
KGQ H212 C21 C22 109.470 3.000
KGQ C21 C22 H22 108.340 3.000
KGQ C21 C22 C29 111.000 3.000
KGQ C21 C22 C30 111.000 3.000
KGQ H22 C22 C29 108.340 3.000
KGQ H22 C22 C30 108.340 3.000
KGQ C29 C22 C30 111.000 3.000
KGQ C22 C29 H293 109.470 3.000
KGQ C22 C29 H292 109.470 3.000
KGQ C22 C29 H291 109.470 3.000
KGQ H293 C29 H292 109.470 3.000
KGQ H293 C29 H291 109.470 3.000
KGQ H292 C29 H291 109.470 3.000
KGQ C22 C30 H303 109.470 3.000
KGQ C22 C30 H302 109.470 3.000
KGQ C22 C30 H301 109.470 3.000
KGQ H303 C30 H302 109.470 3.000
KGQ H303 C30 H301 109.470 3.000
KGQ H302 C30 H301 109.470 3.000
KGQ C7 O8 HO8 109.470 3.000
KGQ C6 C8 H81 109.470 3.000
KGQ C6 C8 H82 109.470 3.000
KGQ C6 C8 C9 109.470 3.000
KGQ H81 C8 H82 107.900 3.000
KGQ H81 C8 C9 109.470 3.000
KGQ H82 C8 C9 109.470 3.000
KGQ C8 C9 C10 120.000 3.000
KGQ C8 C9 C11 120.000 3.000
KGQ C10 C9 C11 120.000 3.000
KGQ C9 C10 H10 120.000 3.000
KGQ C9 C10 C12 120.000 3.000
KGQ H10 C10 C12 120.000 3.000
KGQ C10 C12 H12 120.000 3.000
KGQ C10 C12 C14 120.000 3.000
KGQ H12 C12 C14 120.000 3.000
KGQ C12 C14 C13 120.000 3.000
KGQ C12 C14 O 120.000 3.000
KGQ C13 C14 O 120.000 3.000
KGQ C14 C13 H13 120.000 3.000
KGQ C14 C13 C11 120.000 3.000
KGQ H13 C13 C11 120.000 3.000
KGQ C13 C11 H11 120.000 3.000
KGQ C13 C11 C9 120.000 3.000
KGQ H11 C11 C9 120.000 3.000
KGQ C14 O C15 120.000 3.000
KGQ O C15 H151 109.470 3.000
KGQ O C15 H152 109.470 3.000
KGQ O C15 P 109.500 3.000
KGQ H151 C15 H152 107.900 3.000
KGQ H151 C15 P 109.500 3.000
KGQ H152 C15 P 109.500 3.000
KGQ C15 P O2 109.500 3.000
KGQ C15 P O1 109.500 3.000
KGQ C15 P O3 109.500 3.000
KGQ O2 P O1 109.500 3.000
KGQ O2 P O3 109.500 3.000
KGQ O1 P O3 102.600 3.000
KGQ P O1 C16 120.500 3.000
KGQ O1 C16 H161 109.470 3.000
KGQ O1 C16 H162 109.470 3.000
KGQ O1 C16 C17 109.470 3.000
KGQ H161 C16 H162 107.900 3.000
KGQ H161 C16 C17 109.470 3.000
KGQ H162 C16 C17 109.470 3.000
KGQ C16 C17 H173 109.470 3.000
KGQ C16 C17 H172 109.470 3.000
KGQ C16 C17 H171 109.470 3.000
KGQ H173 C17 H172 109.470 3.000
KGQ H173 C17 H171 109.470 3.000
KGQ H172 C17 H171 109.470 3.000
KGQ P O3 C18 120.500 3.000
KGQ O3 C18 H181 109.470 3.000
KGQ O3 C18 H182 109.470 3.000
KGQ O3 C18 C19 109.470 3.000
KGQ H181 C18 H182 107.900 3.000
KGQ H181 C18 C19 109.470 3.000
KGQ H182 C18 C19 109.470 3.000
KGQ C18 C19 H193 109.470 3.000
KGQ C18 C19 H192 109.470 3.000
KGQ C18 C19 H191 109.470 3.000
KGQ H193 C19 H192 109.470 3.000
KGQ H193 C19 H191 109.470 3.000
KGQ H192 C19 H191 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
KGQ var_1 O7 C4 O6 C5 0.025 20.000 1
KGQ var_2 C4 O6 C5 C3 -178.411 20.000 1
KGQ var_3 O6 C5 C3 O4 150.000 20.000 3
KGQ var_4 C5 C3 O4 C32 -30.000 20.000 1
KGQ var_5 C3 O4 C32 O11 -120.000 20.000 1
KGQ var_6 O4 C32 O11 C2 120.000 20.000 1
KGQ var_7 C32 O11 C2 C1 -30.000 20.000 1
KGQ var_8 O11 C2 C1 C 30.000 20.000 3
KGQ var_9 C2 C1 C C5 -150.000 20.000 3
KGQ var_10 C1 C C5 O6 -30.000 20.000 3
KGQ var_11 C1 C C32 O4 -90.000 20.000 3
KGQ CONST_1 O7 C4 N C6 0.000 0.000 0
KGQ var_12 C4 N C6 C8 117.328 20.000 3
KGQ var_13 N C6 C7 O8 60.312 20.000 3
KGQ var_14 C6 C7 C20 N1 179.229 20.000 3
KGQ var_15 C7 C20 N1 C21 -130.188 20.000 1
KGQ var_16 C20 N1 S O10 -34.302 20.000 1
KGQ var_17 N1 S C23 C24 90.061 20.000 1
KGQ CONST_2 S C23 C28 C27 180.000 0.000 0
KGQ CONST_3 S C23 C24 C25 180.000 0.000 0
KGQ CONST_4 C23 C24 C25 C26 0.000 0.000 0
KGQ CONST_5 C24 C25 C26 C27 0.000 0.000 0
KGQ var_18 C25 C26 O5 C31 179.958 20.000 1
KGQ var_19 C26 O5 C31 H311 -2.926 20.000 1
KGQ CONST_6 C25 C26 C27 C28 0.000 0.000 0
KGQ CONST_7 C26 C27 C28 C23 0.000 0.000 0
KGQ var_20 C20 N1 C21 C22 70.731 20.000 1
KGQ var_21 N1 C21 C22 C30 59.032 20.000 3
KGQ var_22 C21 C22 C29 H291 -65.779 20.000 3
KGQ var_23 C21 C22 C30 H301 66.897 20.000 3
KGQ var_24 C6 C7 O8 HO8 79.517 20.000 1
KGQ var_25 N C6 C8 C9 -74.816 20.000 3
KGQ var_26 C6 C8 C9 C10 89.974 20.000 2
KGQ CONST_8 C8 C9 C11 C13 180.000 0.000 0
KGQ CONST_9 C8 C9 C10 C12 180.000 0.000 0
KGQ CONST_10 C9 C10 C12 C14 0.000 0.000 0
KGQ CONST_11 C10 C12 C14 O 180.000 0.000 0
KGQ CONST_12 C12 C14 C13 C11 0.000 0.000 0
KGQ CONST_13 C14 C13 C11 C9 0.000 0.000 0
KGQ var_27 C12 C14 O C15 -0.003 20.000 1
KGQ var_28 C14 O C15 P -178.424 20.000 1
KGQ var_29 O C15 P O3 173.119 20.000 1
KGQ var_30 C15 P O1 C16 60.027 20.000 1
KGQ var_31 P O1 C16 C17 -179.979 20.000 1
KGQ var_32 O1 C16 C17 H171 179.916 20.000 3
KGQ var_33 C15 P O3 C18 59.986 20.000 1
KGQ var_34 P O3 C18 C19 179.989 20.000 1
KGQ var_35 O3 C18 C19 H191 179.930 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
KGQ chir_01 C C5 C32 C1 negativ
KGQ chir_02 C6 N C8 C7 negativ
KGQ chir_03 C7 C6 O8 C20 positiv
KGQ chir_04 N1 C20 C21 S positiv
KGQ chir_05 C22 C21 C30 C29 negativ
KGQ chir_06 S N1 O10 O9 positiv
KGQ chir_07 C5 C O6 C3 negativ
KGQ chir_08 C32 C O4 O11 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
KGQ plan-1 N 0.020
KGQ plan-1 C6 0.020
KGQ plan-1 C4 0.020
KGQ plan-1 HN 0.020
KGQ plan-2 C9 0.020
KGQ plan-2 C8 0.020
KGQ plan-2 C11 0.020
KGQ plan-2 C10 0.020
KGQ plan-2 C13 0.020
KGQ plan-2 C14 0.020
KGQ plan-2 C12 0.020
KGQ plan-2 H11 0.020
KGQ plan-2 H13 0.020
KGQ plan-2 O 0.020
KGQ plan-2 H12 0.020
KGQ plan-2 H10 0.020
KGQ plan-3 C23 0.020
KGQ plan-3 S 0.020
KGQ plan-3 C28 0.020
KGQ plan-3 C24 0.020
KGQ plan-3 C27 0.020
KGQ plan-3 C26 0.020
KGQ plan-3 C25 0.020
KGQ plan-3 H28 0.020
KGQ plan-3 H27 0.020
KGQ plan-3 O5 0.020
KGQ plan-3 H25 0.020
KGQ plan-3 H24 0.020
KGQ plan-4 C4 0.020
KGQ plan-4 N 0.020
KGQ plan-4 O7 0.020
KGQ plan-4 O6 0.020
KGQ plan-4 HN 0.020
# ------------------------------------------------------
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