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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
GR4 GR4 '. ' non-polymer 108 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GR4
#
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
GR4 O39 O O -0.500 0.000 0.000 0.000
GR4 C37 C C 0.000 -1.018 -0.677 0.264
GR4 C38 C CH3 0.000 -0.874 -2.074 0.805
GR4 H383 H H 0.000 -1.335 -2.135 1.757
GR4 H382 H H 0.000 -1.338 -2.760 0.145
GR4 H381 H H 0.000 0.154 -2.314 0.897
GR4 O36 O O2 -0.500 -2.157 -0.192 0.078
GR4 C3 C CH1 0.000 -2.380 1.192 -0.458
GR4 H3 H H 0.000 -1.526 1.451 -1.100
GR4 C2 C CH2 0.000 -2.428 2.191 0.692
GR4 H22 H H 0.000 -2.514 3.201 0.287
GR4 H21A H H 0.000 -1.508 2.111 1.276
GR4 C4 C CT 0.000 -3.652 1.280 -1.303
GR4 C30 C CH3 0.000 -3.625 2.566 -2.126
GR4 H303 H H 0.000 -4.555 2.692 -2.617
GR4 H302 H H 0.000 -3.449 3.392 -1.487
GR4 H301 H H 0.000 -2.851 2.508 -2.847
GR4 C29 C C 0.000 -3.611 0.114 -2.283
GR4 O34 O O2 -0.500 -2.669 0.017 -3.100
GR4 C32 C CH1 0.000 -2.561 -1.100 -4.094
GR4 H32 H H 0.000 -2.528 -2.056 -3.552
GR4 C33 C CH1 0.000 -1.313 -0.984 -4.970
GR4 H33 H H 0.000 -1.355 -0.051 -5.549
GR4 O6 O OH1 0.000 -0.147 -0.984 -4.145
GR4 HO6 H H 0.000 -0.180 -0.229 -3.542
GR4 C34 C CH1 0.000 -1.262 -2.180 -5.929
GR4 H34 H H 0.000 -1.115 -3.106 -5.356
GR4 O5 O OH1 0.000 -0.187 -2.012 -6.854
GR4 HO5 H H 0.000 0.649 -1.967 -6.371
GR4 C35 C CH1 0.000 -2.590 -2.253 -6.690
GR4 H35 H H 0.000 -2.687 -1.374 -7.344
GR4 O4 O OH1 0.000 -2.625 -3.443 -7.481
GR4 HO4 H H 0.000 -1.896 -3.429 -8.116
GR4 C36 C CH1 0.000 -3.742 -2.272 -5.684
GR4 H36 H H 0.000 -3.630 -3.138 -5.017
GR4 C31 C CH2 0.000 -5.070 -2.378 -6.435
GR4 H311 H H 0.000 -5.080 -3.295 -7.028
GR4 H312 H H 0.000 -5.182 -1.516 -7.097
GR4 O7 O OH1 0.000 -6.148 -2.403 -5.498
GR4 HO7 H H 0.000 -6.987 -2.471 -5.973
GR4 O3 O O2 0.000 -3.729 -1.074 -4.911
GR4 O31 O O -0.500 -4.520 -0.746 -2.269
GR4 C5 C CH1 0.000 -4.899 1.147 -0.454
GR4 H5 H H 0.000 -4.931 0.102 -0.114
GR4 C10 C CT 0.000 -4.934 2.008 0.803
GR4 C1 C CH2 0.000 -3.627 1.896 1.586
GR4 H12A H H 0.000 -3.544 0.883 1.985
GR4 H11 H H 0.000 -3.651 2.611 2.411
GR4 C19 C CH3 0.000 -5.228 3.470 0.488
GR4 H193 H H 0.000 -5.183 4.040 1.379
GR4 H192 H H 0.000 -4.509 3.834 -0.200
GR4 H191 H H 0.000 -6.195 3.553 0.064
GR4 C9 C CH1 0.000 -6.065 1.459 1.678
GR4 H9 H H 0.000 -5.781 0.437 1.966
GR4 C11 C CH2 0.000 -6.277 2.237 2.962
GR4 H111 H H 0.000 -6.589 3.250 2.697
GR4 H112 H H 0.000 -5.325 2.279 3.495
GR4 C12 C CH1 0.000 -7.343 1.591 3.863
GR4 H12 H H 0.000 -7.907 2.385 4.371
GR4 O2 O OH1 0.000 -6.682 0.788 4.852
GR4 HO2 H H 0.000 -6.098 1.346 5.383
GR4 C13 C CT 0.000 -8.302 0.737 3.087
GR4 C18 C CH3 0.000 -7.738 -0.682 2.945
GR4 H183 H H 0.000 -8.520 -1.351 2.690
GR4 H182 H H 0.000 -7.002 -0.697 2.183
GR4 H181 H H 0.000 -7.302 -0.984 3.862
GR4 C17 C CH1 0.000 -9.715 0.578 3.672
GR4 H17 H H 0.000 -10.084 1.531 4.075
GR4 C20 C CH1 0.000 -9.710 -0.508 4.748
GR4 H20 H H 0.000 -9.133 -1.373 4.393
GR4 C21 C C1 0.000 -11.126 -0.934 5.038
GR4 H21 H H 0.000 -11.842 -0.214 5.398
GR4 O33 O O 0.000 -11.460 -2.082 4.868
GR4 C22 C CH2 0.000 -9.072 0.041 6.024
GR4 H221 H H 0.000 -9.716 0.813 6.450
GR4 H222 H H 0.000 -8.097 0.473 5.786
GR4 C23 C C 0.000 -8.898 -1.076 7.020
GR4 O35 O O 0.000 -9.252 -2.201 6.737
GR4 C24 C C1 0.000 -8.304 -0.804 8.329
GR4 H24 H H 0.000 -8.225 0.210 8.684
GR4 C25 C C 0.000 -7.860 -1.812 9.083
GR4 C27 C CH3 0.000 -7.730 -3.193 8.495
GR4 H273 H H 0.000 -6.750 -3.558 8.661
GR4 H272 H H 0.000 -8.430 -3.841 8.956
GR4 H271 H H 0.000 -7.920 -3.154 7.453
GR4 C26 C CH3 0.000 -7.488 -1.567 10.523
GR4 H263 H H 0.000 -6.709 -0.850 10.571
GR4 H262 H H 0.000 -8.332 -1.206 11.050
GR4 H261 H H 0.000 -7.159 -2.473 10.963
GR4 C16 C CH1 0.000 -10.564 0.121 2.457
GR4 H16 H H 0.000 -10.775 -0.955 2.534
GR4 O32 O OH1 0.000 -11.790 0.852 2.406
GR4 HO3 H H 0.000 -12.308 0.558 1.646
GR4 C15 C CH2 0.000 -9.714 0.402 1.189
GR4 H151 H H 0.000 -10.288 0.898 0.405
GR4 H152 H H 0.000 -9.256 -0.504 0.786
GR4 C14 C CT 0.000 -8.617 1.349 1.701
GR4 C28 C CH2 0.000 -9.183 2.774 1.814
GR4 H281 H H 0.000 -8.411 3.442 2.204
GR4 H282 H H 0.000 -10.038 2.772 2.494
GR4 O1 O OH1 0.000 -9.599 3.227 0.525
GR4 HO1 H H 0.000 -9.955 4.123 0.598
GR4 C8 C C 0.000 -7.348 1.355 0.898
GR4 C7 C C1 0.000 -7.385 1.278 -0.398
GR4 H7 H H 0.000 -8.343 1.140 -0.871
GR4 C6 C CH2 0.000 -6.168 1.370 -1.275
GR4 H62 H H 0.000 -6.137 2.360 -1.734
GR4 H61 H H 0.000 -6.236 0.609 -2.055
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
GR4 O39 n/a C37 START
GR4 C37 O39 O36 .
GR4 C38 C37 H381 .
GR4 H383 C38 . .
GR4 H382 C38 . .
GR4 H381 C38 . .
GR4 O36 C37 C3 .
GR4 C3 O36 C4 .
GR4 H3 C3 . .
GR4 C2 C3 H21A .
GR4 H22 C2 . .
GR4 H21A C2 . .
GR4 C4 C3 C5 .
GR4 C30 C4 H301 .
GR4 H303 C30 . .
GR4 H302 C30 . .
GR4 H301 C30 . .
GR4 C29 C4 O31 .
GR4 O34 C29 C32 .
GR4 C32 O34 C33 .
GR4 H32 C32 . .
GR4 C33 C32 C34 .
GR4 H33 C33 . .
GR4 O6 C33 HO6 .
GR4 HO6 O6 . .
GR4 C34 C33 C35 .
GR4 H34 C34 . .
GR4 O5 C34 HO5 .
GR4 HO5 O5 . .
GR4 C35 C34 C36 .
GR4 H35 C35 . .
GR4 O4 C35 HO4 .
GR4 HO4 O4 . .
GR4 C36 C35 O3 .
GR4 H36 C36 . .
GR4 C31 C36 O7 .
GR4 H311 C31 . .
GR4 H312 C31 . .
GR4 O7 C31 HO7 .
GR4 HO7 O7 . .
GR4 O3 C36 . .
GR4 O31 C29 . .
GR4 C5 C4 C10 .
GR4 H5 C5 . .
GR4 C10 C5 C9 .
GR4 C1 C10 H11 .
GR4 H12A C1 . .
GR4 H11 C1 . .
GR4 C19 C10 H191 .
GR4 H193 C19 . .
GR4 H192 C19 . .
GR4 H191 C19 . .
GR4 C9 C10 C11 .
GR4 H9 C9 . .
GR4 C11 C9 C12 .
GR4 H111 C11 . .
GR4 H112 C11 . .
GR4 C12 C11 C13 .
GR4 H12 C12 . .
GR4 O2 C12 HO2 .
GR4 HO2 O2 . .
GR4 C13 C12 C17 .
GR4 C18 C13 H181 .
GR4 H183 C18 . .
GR4 H182 C18 . .
GR4 H181 C18 . .
GR4 C17 C13 C16 .
GR4 H17 C17 . .
GR4 C20 C17 C22 .
GR4 H20 C20 . .
GR4 C21 C20 O33 .
GR4 H21 C21 . .
GR4 O33 C21 . .
GR4 C22 C20 C23 .
GR4 H221 C22 . .
GR4 H222 C22 . .
GR4 C23 C22 C24 .
GR4 O35 C23 . .
GR4 C24 C23 C25 .
GR4 H24 C24 . .
GR4 C25 C24 C26 .
GR4 C27 C25 H271 .
GR4 H273 C27 . .
GR4 H272 C27 . .
GR4 H271 C27 . .
GR4 C26 C25 H261 .
GR4 H263 C26 . .
GR4 H262 C26 . .
GR4 H261 C26 . .
GR4 C16 C17 C15 .
GR4 H16 C16 . .
GR4 O32 C16 HO3 .
GR4 HO3 O32 . .
GR4 C15 C16 C14 .
GR4 H151 C15 . .
GR4 H152 C15 . .
GR4 C14 C15 C8 .
GR4 C28 C14 O1 .
GR4 H281 C28 . .
GR4 H282 C28 . .
GR4 O1 C28 HO1 .
GR4 HO1 O1 . .
GR4 C8 C14 C7 .
GR4 C7 C8 C6 .
GR4 H7 C7 . .
GR4 C6 C7 H61 .
GR4 H62 C6 . .
GR4 H61 C6 . END
GR4 C1 C2 . ADD
GR4 C5 C6 . ADD
GR4 C8 C9 . ADD
GR4 C13 C14 . ADD
GR4 O3 C32 . 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
GR4 C1 C2 single 1.524 0.020
GR4 C1 C10 single 1.524 0.020
GR4 H11 C1 single 1.092 0.020
GR4 H12A C1 single 1.092 0.020
GR4 C2 C3 single 1.524 0.020
GR4 H21A C2 single 1.092 0.020
GR4 H22 C2 single 1.092 0.020
GR4 C4 C3 single 1.524 0.020
GR4 C3 O36 single 1.426 0.020
GR4 H3 C3 single 1.099 0.020
GR4 C5 C4 single 1.524 0.020
GR4 C29 C4 single 1.507 0.020
GR4 C30 C4 single 1.524 0.020
GR4 C5 C6 single 1.524 0.020
GR4 C10 C5 single 1.524 0.020
GR4 H5 C5 single 1.099 0.020
GR4 C6 C7 single 1.510 0.020
GR4 H61 C6 single 1.092 0.020
GR4 H62 C6 single 1.092 0.020
GR4 C7 C8 double 1.340 0.020
GR4 H7 C7 single 1.077 0.020
GR4 C8 C9 single 1.500 0.020
GR4 C8 C14 single 1.507 0.020
GR4 C9 C10 single 1.524 0.020
GR4 C11 C9 single 1.524 0.020
GR4 H9 C9 single 1.099 0.020
GR4 C19 C10 single 1.524 0.020
GR4 C12 C11 single 1.524 0.020
GR4 H111 C11 single 1.092 0.020
GR4 H112 C11 single 1.092 0.020
GR4 C13 C12 single 1.524 0.020
GR4 O2 C12 single 1.432 0.020
GR4 H12 C12 single 1.099 0.020
GR4 C13 C14 single 1.524 0.020
GR4 C17 C13 single 1.524 0.020
GR4 C18 C13 single 1.524 0.020
GR4 C14 C15 single 1.524 0.020
GR4 C28 C14 single 1.524 0.020
GR4 C15 C16 single 1.524 0.020
GR4 H151 C15 single 1.092 0.020
GR4 H152 C15 single 1.092 0.020
GR4 C16 C17 single 1.524 0.020
GR4 O32 C16 single 1.432 0.020
GR4 H16 C16 single 1.099 0.020
GR4 C20 C17 single 1.524 0.020
GR4 H17 C17 single 1.099 0.020
GR4 H181 C18 single 1.059 0.020
GR4 H182 C18 single 1.059 0.020
GR4 H183 C18 single 1.059 0.020
GR4 H191 C19 single 1.059 0.020
GR4 H192 C19 single 1.059 0.020
GR4 H193 C19 single 1.059 0.020
GR4 C23 C22 single 1.510 0.020
GR4 C22 C20 single 1.524 0.020
GR4 H221 C22 single 1.092 0.020
GR4 H222 C22 single 1.092 0.020
GR4 C24 C23 single 1.475 0.020
GR4 O35 C23 double 1.220 0.020
GR4 C25 C24 double 1.340 0.020
GR4 H24 C24 single 1.077 0.020
GR4 C26 C25 single 1.500 0.020
GR4 C27 C25 single 1.500 0.020
GR4 H261 C26 single 1.059 0.020
GR4 H262 C26 single 1.059 0.020
GR4 H263 C26 single 1.059 0.020
GR4 H271 C27 single 1.059 0.020
GR4 H272 C27 single 1.059 0.020
GR4 H273 C27 single 1.059 0.020
GR4 O1 C28 single 1.432 0.020
GR4 H281 C28 single 1.092 0.020
GR4 H282 C28 single 1.092 0.020
GR4 O31 C29 deloc 1.220 0.020
GR4 O34 C29 deloc 1.454 0.020
GR4 H301 C30 single 1.059 0.020
GR4 H302 C30 single 1.059 0.020
GR4 H303 C30 single 1.059 0.020
GR4 HO3 O32 single 0.967 0.020
GR4 O33 C21 double 1.220 0.020
GR4 C32 O34 single 1.426 0.020
GR4 O36 C37 deloc 1.454 0.020
GR4 C38 C37 single 1.500 0.020
GR4 C37 O39 deloc 1.220 0.020
GR4 H381 C38 single 1.059 0.020
GR4 H382 C38 single 1.059 0.020
GR4 H383 C38 single 1.059 0.020
GR4 HO1 O1 single 0.967 0.020
GR4 HO2 O2 single 0.967 0.020
GR4 O3 C32 single 1.426 0.020
GR4 O3 C36 single 1.426 0.020
GR4 C33 C32 single 1.524 0.020
GR4 H32 C32 single 1.099 0.020
GR4 C34 C33 single 1.524 0.020
GR4 O6 C33 single 1.432 0.020
GR4 H33 C33 single 1.099 0.020
GR4 C35 C34 single 1.524 0.020
GR4 O5 C34 single 1.432 0.020
GR4 H34 C34 single 1.099 0.020
GR4 C36 C35 single 1.524 0.020
GR4 O4 C35 single 1.432 0.020
GR4 H35 C35 single 1.099 0.020
GR4 C31 C36 single 1.524 0.020
GR4 H36 C36 single 1.099 0.020
GR4 HO4 O4 single 0.967 0.020
GR4 HO5 O5 single 0.967 0.020
GR4 HO6 O6 single 0.967 0.020
GR4 O7 C31 single 1.432 0.020
GR4 H311 C31 single 1.092 0.020
GR4 H312 C31 single 1.092 0.020
GR4 HO7 O7 single 0.967 0.020
GR4 C21 C20 single 1.510 0.020
GR4 H20 C20 single 1.099 0.020
GR4 H21 C21 single 1.077 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
GR4 O39 C37 C38 123.000 3.000
GR4 O39 C37 O36 119.000 3.000
GR4 C38 C37 O36 120.000 3.000
GR4 C37 C38 H383 109.470 3.000
GR4 C37 C38 H382 109.470 3.000
GR4 C37 C38 H381 109.470 3.000
GR4 H383 C38 H382 109.470 3.000
GR4 H383 C38 H381 109.470 3.000
GR4 H382 C38 H381 109.470 3.000
GR4 C37 O36 C3 111.800 3.000
GR4 O36 C3 H3 109.470 3.000
GR4 O36 C3 C2 109.470 3.000
GR4 O36 C3 C4 109.470 3.000
GR4 H3 C3 C2 108.340 3.000
GR4 H3 C3 C4 108.340 3.000
GR4 C2 C3 C4 111.000 3.000
GR4 C3 C2 H22 109.470 3.000
GR4 C3 C2 H21A 109.470 3.000
GR4 C3 C2 C1 111.000 3.000
GR4 H22 C2 H21A 107.900 3.000
GR4 H22 C2 C1 109.470 3.000
GR4 H21A C2 C1 109.470 3.000
GR4 C3 C4 C30 111.000 3.000
GR4 C3 C4 C29 109.470 3.000
GR4 C3 C4 C5 111.000 3.000
GR4 C30 C4 C29 109.470 3.000
GR4 C30 C4 C5 111.000 3.000
GR4 C29 C4 C5 109.470 3.000
GR4 C4 C30 H303 109.470 3.000
GR4 C4 C30 H302 109.470 3.000
GR4 C4 C30 H301 109.470 3.000
GR4 H303 C30 H302 109.470 3.000
GR4 H303 C30 H301 109.470 3.000
GR4 H302 C30 H301 109.470 3.000
GR4 C4 C29 O34 120.000 3.000
GR4 C4 C29 O31 120.500 3.000
GR4 O34 C29 O31 119.000 3.000
GR4 C29 O34 C32 111.800 3.000
GR4 O34 C32 H32 109.470 3.000
GR4 O34 C32 C33 109.470 3.000
GR4 O34 C32 O3 109.470 3.000
GR4 H32 C32 C33 108.340 3.000
GR4 H32 C32 O3 109.470 3.000
GR4 C33 C32 O3 109.470 3.000
GR4 C32 C33 H33 108.340 3.000
GR4 C32 C33 O6 109.470 3.000
GR4 C32 C33 C34 111.000 3.000
GR4 H33 C33 O6 109.470 3.000
GR4 H33 C33 C34 108.340 3.000
GR4 O6 C33 C34 109.470 3.000
GR4 C33 O6 HO6 109.470 3.000
GR4 C33 C34 H34 108.340 3.000
GR4 C33 C34 O5 109.470 3.000
GR4 C33 C34 C35 111.000 3.000
GR4 H34 C34 O5 109.470 3.000
GR4 H34 C34 C35 108.340 3.000
GR4 O5 C34 C35 109.470 3.000
GR4 C34 O5 HO5 109.470 3.000
GR4 C34 C35 H35 108.340 3.000
GR4 C34 C35 O4 109.470 3.000
GR4 C34 C35 C36 111.000 3.000
GR4 H35 C35 O4 109.470 3.000
GR4 H35 C35 C36 108.340 3.000
GR4 O4 C35 C36 109.470 3.000
GR4 C35 O4 HO4 109.470 3.000
GR4 C35 C36 H36 108.340 3.000
GR4 C35 C36 C31 111.000 3.000
GR4 C35 C36 O3 109.470 3.000
GR4 H36 C36 C31 108.340 3.000
GR4 H36 C36 O3 109.470 3.000
GR4 C31 C36 O3 109.470 3.000
GR4 C36 C31 H311 109.470 3.000
GR4 C36 C31 H312 109.470 3.000
GR4 C36 C31 O7 109.470 3.000
GR4 H311 C31 H312 107.900 3.000
GR4 H311 C31 O7 109.470 3.000
GR4 H312 C31 O7 109.470 3.000
GR4 C31 O7 HO7 109.470 3.000
GR4 C36 O3 C32 111.800 3.000
GR4 C4 C5 H5 108.340 3.000
GR4 C4 C5 C10 109.500 3.000
GR4 C4 C5 C6 111.000 3.000
GR4 H5 C5 C10 108.340 3.000
GR4 H5 C5 C6 108.340 3.000
GR4 C10 C5 C6 111.000 3.000
GR4 C5 C10 C1 111.000 3.000
GR4 C5 C10 C19 111.000 3.000
GR4 C5 C10 C9 111.000 3.000
GR4 C1 C10 C19 111.000 3.000
GR4 C1 C10 C9 111.000 3.000
GR4 C19 C10 C9 111.000 3.000
GR4 C10 C1 H12A 109.470 3.000
GR4 C10 C1 H11 109.470 3.000
GR4 C10 C1 C2 111.000 3.000
GR4 H12A C1 H11 107.900 3.000
GR4 H12A C1 C2 109.470 3.000
GR4 H11 C1 C2 109.470 3.000
GR4 C10 C19 H193 109.470 3.000
GR4 C10 C19 H192 109.470 3.000
GR4 C10 C19 H191 109.470 3.000
GR4 H193 C19 H192 109.470 3.000
GR4 H193 C19 H191 109.470 3.000
GR4 H192 C19 H191 109.470 3.000
GR4 C10 C9 H9 108.340 3.000
GR4 C10 C9 C11 111.000 3.000
GR4 C10 C9 C8 109.470 3.000
GR4 H9 C9 C11 108.340 3.000
GR4 H9 C9 C8 108.810 3.000
GR4 C11 C9 C8 109.470 3.000
GR4 C9 C11 H111 109.470 3.000
GR4 C9 C11 H112 109.470 3.000
GR4 C9 C11 C12 111.000 3.000
GR4 H111 C11 H112 107.900 3.000
GR4 H111 C11 C12 109.470 3.000
GR4 H112 C11 C12 109.470 3.000
GR4 C11 C12 H12 108.340 3.000
GR4 C11 C12 O2 109.470 3.000
GR4 C11 C12 C13 111.000 3.000
GR4 H12 C12 O2 109.470 3.000
GR4 H12 C12 C13 108.340 3.000
GR4 O2 C12 C13 109.470 3.000
GR4 C12 O2 HO2 109.470 3.000
GR4 C12 C13 C18 111.000 3.000
GR4 C12 C13 C17 111.000 3.000
GR4 C12 C13 C14 111.000 3.000
GR4 C18 C13 C17 111.000 3.000
GR4 C18 C13 C14 111.000 3.000
GR4 C17 C13 C14 111.000 3.000
GR4 C13 C18 H183 109.470 3.000
GR4 C13 C18 H182 109.470 3.000
GR4 C13 C18 H181 109.470 3.000
GR4 H183 C18 H182 109.470 3.000
GR4 H183 C18 H181 109.470 3.000
GR4 H182 C18 H181 109.470 3.000
GR4 C13 C17 H17 108.340 3.000
GR4 C13 C17 C20 111.000 3.000
GR4 C13 C17 C16 111.000 3.000
GR4 H17 C17 C20 108.340 3.000
GR4 H17 C17 C16 108.340 3.000
GR4 C20 C17 C16 111.000 3.000
GR4 C17 C20 H20 108.340 3.000
GR4 C17 C20 C21 109.470 3.000
GR4 C17 C20 C22 111.000 3.000
GR4 H20 C20 C21 108.810 3.000
GR4 H20 C20 C22 108.340 3.000
GR4 C21 C20 C22 109.470 3.000
GR4 C20 C21 H21 120.000 3.000
GR4 C20 C21 O33 120.500 3.000
GR4 H21 C21 O33 123.000 3.000
GR4 C20 C22 H221 109.470 3.000
GR4 C20 C22 H222 109.470 3.000
GR4 C20 C22 C23 109.470 3.000
GR4 H221 C22 H222 107.900 3.000
GR4 H221 C22 C23 109.470 3.000
GR4 H222 C22 C23 109.470 3.000
GR4 C22 C23 O35 120.500 3.000
GR4 C22 C23 C24 120.000 3.000
GR4 O35 C23 C24 120.500 3.000
GR4 C23 C24 H24 120.000 3.000
GR4 C23 C24 C25 120.000 3.000
GR4 H24 C24 C25 120.000 3.000
GR4 C24 C25 C27 120.000 3.000
GR4 C24 C25 C26 120.000 3.000
GR4 C27 C25 C26 120.000 3.000
GR4 C25 C27 H273 109.470 3.000
GR4 C25 C27 H272 109.470 3.000
GR4 C25 C27 H271 109.470 3.000
GR4 H273 C27 H272 109.470 3.000
GR4 H273 C27 H271 109.470 3.000
GR4 H272 C27 H271 109.470 3.000
GR4 C25 C26 H263 109.470 3.000
GR4 C25 C26 H262 109.470 3.000
GR4 C25 C26 H261 109.470 3.000
GR4 H263 C26 H262 109.470 3.000
GR4 H263 C26 H261 109.470 3.000
GR4 H262 C26 H261 109.470 3.000
GR4 C17 C16 H16 108.340 3.000
GR4 C17 C16 O32 109.470 3.000
GR4 C17 C16 C15 111.000 3.000
GR4 H16 C16 O32 109.470 3.000
GR4 H16 C16 C15 108.340 3.000
GR4 O32 C16 C15 109.470 3.000
GR4 C16 O32 HO3 109.470 3.000
GR4 C16 C15 H151 109.470 3.000
GR4 C16 C15 H152 109.470 3.000
GR4 C16 C15 C14 111.000 3.000
GR4 H151 C15 H152 107.900 3.000
GR4 H151 C15 C14 109.470 3.000
GR4 H152 C15 C14 109.470 3.000
GR4 C15 C14 C28 111.000 3.000
GR4 C15 C14 C8 109.470 3.000
GR4 C15 C14 C13 111.000 3.000
GR4 C28 C14 C8 109.470 3.000
GR4 C28 C14 C13 111.000 3.000
GR4 C8 C14 C13 111.000 3.000
GR4 C14 C28 H281 109.470 3.000
GR4 C14 C28 H282 109.470 3.000
GR4 C14 C28 O1 109.470 3.000
GR4 H281 C28 H282 107.900 3.000
GR4 H281 C28 O1 109.470 3.000
GR4 H282 C28 O1 109.470 3.000
GR4 C28 O1 HO1 109.470 3.000
GR4 C14 C8 C7 120.000 3.000
GR4 C14 C8 C9 120.000 3.000
GR4 C7 C8 C9 120.000 3.000
GR4 C8 C7 H7 120.000 3.000
GR4 C8 C7 C6 120.500 3.000
GR4 H7 C7 C6 120.000 3.000
GR4 C7 C6 H62 109.470 3.000
GR4 C7 C6 H61 109.470 3.000
GR4 C7 C6 C5 109.470 3.000
GR4 H62 C6 H61 107.900 3.000
GR4 H62 C6 C5 109.470 3.000
GR4 H61 C6 C5 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
GR4 var_1 O39 C37 C38 H381 -0.003 20.000 1
GR4 var_2 O39 C37 O36 C3 0.011 20.000 1
GR4 var_3 C37 O36 C3 C4 147.700 20.000 1
GR4 var_4 O36 C3 C2 C1 -60.000 20.000 3
GR4 var_5 O36 C3 C4 C5 60.000 20.000 1
GR4 var_6 C3 C4 C30 H301 67.148 20.000 1
GR4 var_7 C3 C4 C29 O31 119.971 20.000 1
GR4 var_8 C4 C29 O34 C32 -179.943 20.000 1
GR4 var_9 C29 O34 C32 C33 -179.830 20.000 1
GR4 var_10 O34 C32 C33 C34 180.000 20.000 3
GR4 var_11 C32 C33 O6 HO6 -60.489 20.000 1
GR4 var_12 C32 C33 C34 C35 60.000 20.000 3
GR4 var_13 C33 C34 O5 HO5 60.768 20.000 1
GR4 var_14 C33 C34 C35 C36 -60.000 20.000 3
GR4 var_15 C34 C35 O4 HO4 -60.404 20.000 1
GR4 var_16 C34 C35 C36 O3 60.000 20.000 3
GR4 var_17 C35 C36 C31 O7 179.694 20.000 3
GR4 var_18 C36 C31 O7 HO7 -179.943 20.000 1
GR4 var_19 C35 C36 O3 C32 -60.000 20.000 1
GR4 var_20 C36 O3 C32 O34 180.000 20.000 1
GR4 var_21 C3 C4 C5 C10 60.000 20.000 1
GR4 var_22 C4 C5 C6 C7 180.000 20.000 3
GR4 var_23 C4 C5 C10 C9 180.000 20.000 1
GR4 var_24 C5 C10 C1 C2 60.000 20.000 1
GR4 var_25 C10 C1 C2 C3 -60.000 20.000 3
GR4 var_26 C5 C10 C19 H191 63.518 20.000 1
GR4 var_27 C5 C10 C9 C11 180.000 20.000 1
GR4 var_28 C10 C9 C11 C12 180.000 20.000 3
GR4 var_29 C9 C11 C12 C13 -30.000 20.000 3
GR4 var_30 C11 C12 O2 HO2 60.006 20.000 1
GR4 var_31 C11 C12 C13 C17 -150.000 20.000 1
GR4 var_32 C12 C13 C14 C15 180.000 20.000 1
GR4 var_33 C12 C13 C18 H181 41.624 20.000 1
GR4 var_34 C12 C13 C17 C16 150.000 20.000 1
GR4 var_35 C13 C17 C20 C22 75.891 20.000 3
GR4 var_36 C17 C20 C21 O33 119.969 20.000 1
GR4 var_37 C17 C20 C22 C23 -172.467 20.000 3
GR4 var_38 C20 C22 C23 C24 179.967 20.000 3
GR4 var_39 C22 C23 C24 C25 -164.184 20.000 1
GR4 CONST_1 C23 C24 C25 C26 -168.586 0.000 0
GR4 var_40 C24 C25 C27 H271 6.862 20.000 1
GR4 var_41 C24 C25 C26 H261 179.982 20.000 1
GR4 var_42 C13 C17 C16 C15 0.000 20.000 3
GR4 var_43 C17 C16 O32 HO3 179.995 20.000 1
GR4 var_44 C17 C16 C15 C14 -30.000 20.000 3
GR4 var_45 C16 C15 C14 C8 150.000 20.000 1
GR4 var_46 C15 C14 C28 O1 -61.488 20.000 1
GR4 var_47 C14 C28 O1 HO1 179.983 20.000 1
GR4 var_48 C15 C14 C8 C7 30.000 20.000 1
GR4 var_49 C14 C8 C9 C10 -150.000 20.000 3
GR4 var_50 C14 C8 C7 C6 180.000 20.000 1
GR4 var_51 C8 C7 C6 C5 30.000 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
GR4 chir_01 C3 C2 C4 O36 positiv
GR4 chir_02 C4 C3 C5 C29 positiv
GR4 chir_03 C5 C4 C6 C10 positiv
GR4 chir_04 C9 C8 C10 C11 negativ
GR4 chir_05 C10 C1 C5 C9 negativ
GR4 chir_06 C12 C11 C13 O2 negativ
GR4 chir_07 C13 C12 C14 C17 positiv
GR4 chir_08 C14 C8 C13 C15 positiv
GR4 chir_09 C16 C15 C17 O32 negativ
GR4 chir_10 C17 C13 C16 C20 negativ
GR4 chir_11 C32 O34 O3 C33 negativ
GR4 chir_12 C33 C32 C34 O6 positiv
GR4 chir_13 C34 C33 C35 O5 negativ
GR4 chir_14 C35 C34 C36 O4 positiv
GR4 chir_15 C36 O3 C35 C31 positiv
GR4 chir_16 C20 C17 C22 C21 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
GR4 plan-1 C7 0.020
GR4 plan-1 C6 0.020
GR4 plan-1 C8 0.020
GR4 plan-1 H7 0.020
GR4 plan-2 C8 0.020
GR4 plan-2 C7 0.020
GR4 plan-2 C9 0.020
GR4 plan-2 C14 0.020
GR4 plan-2 H7 0.020
GR4 plan-3 C23 0.020
GR4 plan-3 C22 0.020
GR4 plan-3 C24 0.020
GR4 plan-3 O35 0.020
GR4 plan-3 H24 0.020
GR4 plan-4 C24 0.020
GR4 plan-4 C23 0.020
GR4 plan-4 C25 0.020
GR4 plan-4 H24 0.020
GR4 plan-4 C26 0.020
GR4 plan-4 C27 0.020
GR4 plan-5 C29 0.020
GR4 plan-5 C4 0.020
GR4 plan-5 O31 0.020
GR4 plan-5 O34 0.020
GR4 plan-6 C37 0.020
GR4 plan-6 O36 0.020
GR4 plan-6 C38 0.020
GR4 plan-6 O39 0.020
GR4 plan-7 C21 0.020
GR4 plan-7 O33 0.020
GR4 plan-7 C20 0.020
GR4 plan-7 H21 0.020
# ------------------------------------------------------
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