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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
JE2 JE2 '(4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydr' non-polymer 78 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JE2
#
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
JE2 O32 O O 0.000 0.000 0.000 0.000
JE2 C31 C C 0.000 0.270 -1.181 -0.043
JE2 N33 N NH1 0.000 1.557 -1.579 -0.060
JE2 H33 H H 0.000 1.782 -2.563 -0.096
JE2 C34 C CH2 0.000 2.632 -0.583 -0.026
JE2 H341 H H 0.000 2.550 0.010 0.887
JE2 H342 H H 0.000 2.546 0.074 -0.894
JE2 C35 C CR6 0.000 3.966 -1.283 -0.054
JE2 C40 C CR16 0.000 4.679 -1.457 1.117
JE2 H40 H H 0.000 4.280 -1.089 2.054
JE2 C39 C CR16 0.000 5.902 -2.103 1.092
JE2 H39 H H 0.000 6.457 -2.246 2.011
JE2 C38 C CR16 0.000 6.415 -2.566 -0.105
JE2 H38 H H 0.000 7.374 -3.069 -0.125
JE2 C37 C CR16 0.000 5.703 -2.387 -1.277
JE2 H37 H H 0.000 6.105 -2.749 -2.215
JE2 C36 C CR6 0.000 4.479 -1.745 -1.251
JE2 C41 C CH3 0.000 3.704 -1.549 -2.529
JE2 H413 H H 0.000 3.922 -2.340 -3.200
JE2 H412 H H 0.000 2.666 -1.544 -2.316
JE2 H411 H H 0.000 3.978 -0.627 -2.972
JE2 C30 C CH1 0.000 -0.836 -2.205 -0.078
JE2 H30 H H 0.000 -0.577 -3.025 0.607
JE2 C27 C CT 0.000 -0.945 -2.776 -1.511
JE2 C28 C CH3 0.000 -0.208 -4.110 -1.634
JE2 H283 H H 0.000 0.833 -3.953 -1.513
JE2 H282 H H 0.000 -0.553 -4.776 -0.885
JE2 H281 H H 0.000 -0.392 -4.530 -2.589
JE2 C29 C CH3 0.000 -0.426 -1.768 -2.539
JE2 H293 H H 0.000 0.617 -1.635 -2.409
JE2 H292 H H 0.000 -0.615 -2.131 -3.516
JE2 H291 H H 0.000 -0.919 -0.840 -2.406
JE2 S26 S S2 0.000 -2.766 -3.008 -1.673
JE2 C25 C CH2 0.000 -3.171 -1.573 -0.593
JE2 H251 H H 0.000 -4.122 -1.693 -0.070
JE2 H252 H H 0.000 -3.172 -0.624 -1.133
JE2 N24 N N 0.000 -2.066 -1.583 0.385
JE2 C22 C C 0.000 -2.186 -1.047 1.616
JE2 O23 O O 0.000 -1.248 -1.079 2.386
JE2 C20 C CH1 0.000 -3.485 -0.410 2.038
JE2 H20 H H 0.000 -4.305 -1.130 1.908
JE2 O21 O OH1 0.000 -3.402 -0.024 3.411
JE2 H21 H H 0.000 -2.680 0.608 3.525
JE2 C12 C CH1 0.000 -3.749 0.827 1.176
JE2 H12 H H 0.000 -3.723 0.546 0.114
JE2 C13 C CH2 0.000 -2.674 1.880 1.451
JE2 H131 H H 0.000 -1.687 1.440 1.293
JE2 H132 H H 0.000 -2.757 2.223 2.484
JE2 C14 C CR6 0.000 -2.861 3.046 0.516
JE2 C15 C CR16 0.000 -3.667 4.106 0.887
JE2 H15 H H 0.000 -4.163 4.099 1.850
JE2 C16 C CR16 0.000 -3.839 5.176 0.029
JE2 H16 H H 0.000 -4.470 6.006 0.320
JE2 C19 C CR16 0.000 -2.225 3.058 -0.711
JE2 H19 H H 0.000 -1.587 2.231 -0.999
JE2 C18 C CR16 0.000 -2.401 4.126 -1.571
JE2 H18 H H 0.000 -1.908 4.132 -2.535
JE2 C17 C CR16 0.000 -3.207 5.186 -1.200
JE2 H17 H H 0.000 -3.343 6.024 -1.872
JE2 N11 N NH1 0.000 -5.067 1.377 1.504
JE2 H11 H H 0.000 -5.473 1.207 2.412
JE2 C9 C C 0.000 -5.736 2.111 0.593
JE2 O10 O O 0.000 -5.246 2.316 -0.500
JE2 C6 C CR6 0.000 -7.065 2.667 0.923
JE2 C5 C CR16 0.000 -7.574 2.544 2.217
JE2 HC5 H H 0.000 -6.995 2.041 2.981
JE2 C4 C CR16 0.000 -8.815 3.064 2.522
JE2 HC4 H H 0.000 -9.208 2.968 3.527
JE2 C7 C CR6 0.000 -7.818 3.313 -0.058
JE2 C8 C CH3 0.000 -7.279 3.445 -1.459
JE2 HC83 H H 0.000 -6.747 2.567 -1.718
JE2 HC82 H H 0.000 -8.082 3.583 -2.135
JE2 HC81 H H 0.000 -6.628 4.279 -1.510
JE2 C1 C CR6 0.000 -9.060 3.836 0.260
JE2 O2 O OH1 0.000 -9.794 4.470 -0.692
JE2 HO2 H H 0.000 -9.580 5.413 -0.688
JE2 C3 C CR16 0.000 -9.557 3.708 1.550
JE2 HC3 H H 0.000 -10.530 4.115 1.796
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
JE2 O32 n/a C31 START
JE2 C31 O32 C30 .
JE2 N33 C31 C34 .
JE2 H33 N33 . .
JE2 C34 N33 C35 .
JE2 H341 C34 . .
JE2 H342 C34 . .
JE2 C35 C34 C40 .
JE2 C40 C35 C39 .
JE2 H40 C40 . .
JE2 C39 C40 C38 .
JE2 H39 C39 . .
JE2 C38 C39 C37 .
JE2 H38 C38 . .
JE2 C37 C38 C36 .
JE2 H37 C37 . .
JE2 C36 C37 C41 .
JE2 C41 C36 H411 .
JE2 H413 C41 . .
JE2 H412 C41 . .
JE2 H411 C41 . .
JE2 C30 C31 C27 .
JE2 H30 C30 . .
JE2 C27 C30 S26 .
JE2 C28 C27 H281 .
JE2 H283 C28 . .
JE2 H282 C28 . .
JE2 H281 C28 . .
JE2 C29 C27 H291 .
JE2 H293 C29 . .
JE2 H292 C29 . .
JE2 H291 C29 . .
JE2 S26 C27 C25 .
JE2 C25 S26 N24 .
JE2 H251 C25 . .
JE2 H252 C25 . .
JE2 N24 C25 C22 .
JE2 C22 N24 C20 .
JE2 O23 C22 . .
JE2 C20 C22 C12 .
JE2 H20 C20 . .
JE2 O21 C20 H21 .
JE2 H21 O21 . .
JE2 C12 C20 N11 .
JE2 H12 C12 . .
JE2 C13 C12 C14 .
JE2 H131 C13 . .
JE2 H132 C13 . .
JE2 C14 C13 C19 .
JE2 C15 C14 C16 .
JE2 H15 C15 . .
JE2 C16 C15 H16 .
JE2 H16 C16 . .
JE2 C19 C14 C18 .
JE2 H19 C19 . .
JE2 C18 C19 C17 .
JE2 H18 C18 . .
JE2 C17 C18 H17 .
JE2 H17 C17 . .
JE2 N11 C12 C9 .
JE2 H11 N11 . .
JE2 C9 N11 C6 .
JE2 O10 C9 . .
JE2 C6 C9 C7 .
JE2 C5 C6 C4 .
JE2 HC5 C5 . .
JE2 C4 C5 HC4 .
JE2 HC4 C4 . .
JE2 C7 C6 C1 .
JE2 C8 C7 HC81 .
JE2 HC83 C8 . .
JE2 HC82 C8 . .
JE2 HC81 C8 . .
JE2 C1 C7 C3 .
JE2 O2 C1 HO2 .
JE2 HO2 O2 . .
JE2 C3 C1 HC3 .
JE2 HC3 C3 . END
JE2 C3 C4 . ADD
JE2 C17 C16 . ADD
JE2 N24 C30 . ADD
JE2 C35 C36 . 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
JE2 O2 C1 single 1.362 0.020
JE2 C3 C1 double 1.390 0.020
JE2 C1 C7 single 1.487 0.020
JE2 HO2 O2 single 0.967 0.020
JE2 C3 C4 single 1.390 0.020
JE2 HC3 C3 single 1.083 0.020
JE2 C4 C5 double 1.390 0.020
JE2 HC4 C4 single 1.083 0.020
JE2 C5 C6 single 1.390 0.020
JE2 HC5 C5 single 1.083 0.020
JE2 C7 C6 double 1.487 0.020
JE2 C6 C9 single 1.500 0.020
JE2 C8 C7 single 1.506 0.020
JE2 HC81 C8 single 1.059 0.020
JE2 HC82 C8 single 1.059 0.020
JE2 HC83 C8 single 1.059 0.020
JE2 O10 C9 double 1.220 0.020
JE2 C9 N11 single 1.330 0.020
JE2 N11 C12 single 1.450 0.020
JE2 H11 N11 single 1.010 0.020
JE2 C13 C12 single 1.524 0.020
JE2 C12 C20 single 1.524 0.020
JE2 H12 C12 single 1.099 0.020
JE2 C14 C13 single 1.511 0.020
JE2 H131 C13 single 1.092 0.020
JE2 H132 C13 single 1.092 0.020
JE2 C15 C14 double 1.390 0.020
JE2 C19 C14 single 1.390 0.020
JE2 C16 C15 single 1.390 0.020
JE2 H15 C15 single 1.083 0.020
JE2 C17 C16 double 1.390 0.020
JE2 H16 C16 single 1.083 0.020
JE2 C17 C18 single 1.390 0.020
JE2 H17 C17 single 1.083 0.020
JE2 C18 C19 double 1.390 0.020
JE2 H18 C18 single 1.083 0.020
JE2 H19 C19 single 1.083 0.020
JE2 O21 C20 single 1.432 0.020
JE2 C20 C22 single 1.500 0.020
JE2 H20 C20 single 1.099 0.020
JE2 H21 O21 single 0.967 0.020
JE2 O23 C22 double 1.220 0.020
JE2 C22 N24 single 1.330 0.020
JE2 N24 C25 single 1.455 0.020
JE2 N24 C30 single 1.455 0.020
JE2 C25 S26 single 1.762 0.020
JE2 H251 C25 single 1.092 0.020
JE2 H252 C25 single 1.092 0.020
JE2 S26 C27 single 1.762 0.020
JE2 C28 C27 single 1.524 0.020
JE2 C29 C27 single 1.524 0.020
JE2 C27 C30 single 1.524 0.020
JE2 H281 C28 single 1.059 0.020
JE2 H282 C28 single 1.059 0.020
JE2 H283 C28 single 1.059 0.020
JE2 H291 C29 single 1.059 0.020
JE2 H292 C29 single 1.059 0.020
JE2 H293 C29 single 1.059 0.020
JE2 C30 C31 single 1.500 0.020
JE2 H30 C30 single 1.099 0.020
JE2 C31 O32 double 1.220 0.020
JE2 N33 C31 single 1.330 0.020
JE2 C34 N33 single 1.450 0.020
JE2 H33 N33 single 1.010 0.020
JE2 C35 C34 single 1.511 0.020
JE2 H341 C34 single 1.092 0.020
JE2 H342 C34 single 1.092 0.020
JE2 C35 C36 double 1.487 0.020
JE2 C40 C35 single 1.390 0.020
JE2 C36 C37 single 1.390 0.020
JE2 C41 C36 single 1.506 0.020
JE2 C37 C38 double 1.390 0.020
JE2 H37 C37 single 1.083 0.020
JE2 C38 C39 single 1.390 0.020
JE2 H38 C38 single 1.083 0.020
JE2 C39 C40 double 1.390 0.020
JE2 H39 C39 single 1.083 0.020
JE2 H40 C40 single 1.083 0.020
JE2 H411 C41 single 1.059 0.020
JE2 H412 C41 single 1.059 0.020
JE2 H413 C41 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
JE2 O32 C31 N33 123.000 3.000
JE2 O32 C31 C30 120.500 3.000
JE2 N33 C31 C30 116.500 3.000
JE2 C31 N33 H33 120.000 3.000
JE2 C31 N33 C34 121.500 3.000
JE2 H33 N33 C34 118.500 3.000
JE2 N33 C34 H341 109.470 3.000
JE2 N33 C34 H342 109.470 3.000
JE2 N33 C34 C35 109.500 3.000
JE2 H341 C34 H342 107.900 3.000
JE2 H341 C34 C35 109.470 3.000
JE2 H342 C34 C35 109.470 3.000
JE2 C34 C35 C40 120.000 3.000
JE2 C34 C35 C36 120.000 3.000
JE2 C40 C35 C36 120.000 3.000
JE2 C35 C40 H40 120.000 3.000
JE2 C35 C40 C39 120.000 3.000
JE2 H40 C40 C39 120.000 3.000
JE2 C40 C39 H39 120.000 3.000
JE2 C40 C39 C38 120.000 3.000
JE2 H39 C39 C38 120.000 3.000
JE2 C39 C38 H38 120.000 3.000
JE2 C39 C38 C37 120.000 3.000
JE2 H38 C38 C37 120.000 3.000
JE2 C38 C37 H37 120.000 3.000
JE2 C38 C37 C36 120.000 3.000
JE2 H37 C37 C36 120.000 3.000
JE2 C37 C36 C41 120.000 3.000
JE2 C37 C36 C35 120.000 3.000
JE2 C41 C36 C35 120.000 3.000
JE2 C36 C41 H413 109.470 3.000
JE2 C36 C41 H412 109.470 3.000
JE2 C36 C41 H411 109.470 3.000
JE2 H413 C41 H412 109.470 3.000
JE2 H413 C41 H411 109.470 3.000
JE2 H412 C41 H411 109.470 3.000
JE2 C31 C30 H30 108.810 3.000
JE2 C31 C30 C27 109.470 3.000
JE2 C31 C30 N24 111.600 3.000
JE2 H30 C30 C27 108.340 3.000
JE2 H30 C30 N24 109.470 3.000
JE2 C27 C30 N24 109.500 3.000
JE2 C30 C27 C28 111.000 3.000
JE2 C30 C27 C29 111.000 3.000
JE2 C30 C27 S26 109.500 3.000
JE2 C28 C27 C29 111.000 3.000
JE2 C28 C27 S26 109.500 3.000
JE2 C29 C27 S26 109.500 3.000
JE2 C27 C28 H283 109.470 3.000
JE2 C27 C28 H282 109.470 3.000
JE2 C27 C28 H281 109.470 3.000
JE2 H283 C28 H282 109.470 3.000
JE2 H283 C28 H281 109.470 3.000
JE2 H282 C28 H281 109.470 3.000
JE2 C27 C29 H293 109.470 3.000
JE2 C27 C29 H292 109.470 3.000
JE2 C27 C29 H291 109.470 3.000
JE2 H293 C29 H292 109.470 3.000
JE2 H293 C29 H291 109.470 3.000
JE2 H292 C29 H291 109.470 3.000
JE2 C27 S26 C25 93.892 3.000
JE2 S26 C25 H251 109.500 3.000
JE2 S26 C25 H252 109.500 3.000
JE2 S26 C25 N24 109.500 3.000
JE2 H251 C25 H252 107.900 3.000
JE2 H251 C25 N24 109.470 3.000
JE2 H252 C25 N24 109.470 3.000
JE2 C25 N24 C22 127.000 3.000
JE2 C25 N24 C30 112.000 3.000
JE2 C22 N24 C30 121.000 3.000
JE2 N24 C22 O23 123.000 3.000
JE2 N24 C22 C20 116.500 3.000
JE2 O23 C22 C20 120.500 3.000
JE2 C22 C20 H20 108.810 3.000
JE2 C22 C20 O21 109.470 3.000
JE2 C22 C20 C12 109.470 3.000
JE2 H20 C20 O21 109.470 3.000
JE2 H20 C20 C12 108.340 3.000
JE2 O21 C20 C12 109.470 3.000
JE2 C20 O21 H21 109.470 3.000
JE2 C20 C12 H12 108.340 3.000
JE2 C20 C12 C13 111.000 3.000
JE2 C20 C12 N11 110.000 3.000
JE2 H12 C12 C13 108.340 3.000
JE2 H12 C12 N11 108.550 3.000
JE2 C13 C12 N11 110.000 3.000
JE2 C12 C13 H131 109.470 3.000
JE2 C12 C13 H132 109.470 3.000
JE2 C12 C13 C14 109.470 3.000
JE2 H131 C13 H132 107.900 3.000
JE2 H131 C13 C14 109.470 3.000
JE2 H132 C13 C14 109.470 3.000
JE2 C13 C14 C15 120.000 3.000
JE2 C13 C14 C19 120.000 3.000
JE2 C15 C14 C19 120.000 3.000
JE2 C14 C15 H15 120.000 3.000
JE2 C14 C15 C16 120.000 3.000
JE2 H15 C15 C16 120.000 3.000
JE2 C15 C16 H16 120.000 3.000
JE2 C15 C16 C17 120.000 3.000
JE2 H16 C16 C17 120.000 3.000
JE2 C14 C19 H19 120.000 3.000
JE2 C14 C19 C18 120.000 3.000
JE2 H19 C19 C18 120.000 3.000
JE2 C19 C18 H18 120.000 3.000
JE2 C19 C18 C17 120.000 3.000
JE2 H18 C18 C17 120.000 3.000
JE2 C18 C17 H17 120.000 3.000
JE2 C18 C17 C16 120.000 3.000
JE2 H17 C17 C16 120.000 3.000
JE2 C12 N11 H11 118.500 3.000
JE2 C12 N11 C9 121.500 3.000
JE2 H11 N11 C9 120.000 3.000
JE2 N11 C9 O10 123.000 3.000
JE2 N11 C9 C6 120.000 3.000
JE2 O10 C9 C6 120.500 3.000
JE2 C9 C6 C5 120.000 3.000
JE2 C9 C6 C7 120.000 3.000
JE2 C5 C6 C7 120.000 3.000
JE2 C6 C5 HC5 120.000 3.000
JE2 C6 C5 C4 120.000 3.000
JE2 HC5 C5 C4 120.000 3.000
JE2 C5 C4 HC4 120.000 3.000
JE2 C5 C4 C3 120.000 3.000
JE2 HC4 C4 C3 120.000 3.000
JE2 C6 C7 C8 120.000 3.000
JE2 C6 C7 C1 120.000 3.000
JE2 C8 C7 C1 120.000 3.000
JE2 C7 C8 HC83 109.470 3.000
JE2 C7 C8 HC82 109.470 3.000
JE2 C7 C8 HC81 109.470 3.000
JE2 HC83 C8 HC82 109.470 3.000
JE2 HC83 C8 HC81 109.470 3.000
JE2 HC82 C8 HC81 109.470 3.000
JE2 C7 C1 O2 120.000 3.000
JE2 C7 C1 C3 120.000 3.000
JE2 O2 C1 C3 120.000 3.000
JE2 C1 O2 HO2 109.470 3.000
JE2 C1 C3 HC3 120.000 3.000
JE2 C1 C3 C4 120.000 3.000
JE2 HC3 C3 C4 120.000 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
JE2 CONST_1 O32 C31 N33 C34 0.000 0.000 0
JE2 var_1 C31 N33 C34 C35 -179.991 20.000 3
JE2 var_2 N33 C34 C35 C40 -100.251 20.000 2
JE2 CONST_2 C34 C35 C36 C37 180.000 0.000 0
JE2 CONST_3 C34 C35 C40 C39 180.000 0.000 0
JE2 CONST_4 C35 C40 C39 C38 0.000 0.000 0
JE2 CONST_5 C40 C39 C38 C37 0.000 0.000 0
JE2 CONST_6 C39 C38 C37 C36 0.000 0.000 0
JE2 CONST_7 C38 C37 C36 C41 180.000 0.000 0
JE2 var_3 C37 C36 C41 H411 -90.061 20.000 1
JE2 var_4 O32 C31 C30 C27 105.186 20.000 3
JE2 var_5 C31 C30 C27 S26 -150.000 20.000 1
JE2 var_6 C30 C27 C28 H281 173.564 20.000 1
JE2 var_7 C30 C27 C29 H291 -53.342 20.000 1
JE2 var_8 C30 C27 S26 C25 30.000 20.000 1
JE2 var_9 C27 S26 C25 N24 -30.000 20.000 1
JE2 var_10 S26 C25 N24 C22 -150.000 20.000 1
JE2 var_11 C25 N24 C30 C31 120.000 20.000 3
JE2 CONST_8 C25 N24 C22 C20 0.000 0.000 0
JE2 var_12 N24 C22 C20 C12 -65.069 20.000 3
JE2 var_13 C22 C20 O21 H21 59.953 20.000 1
JE2 var_14 C22 C20 C12 N11 175.030 20.000 3
JE2 var_15 C20 C12 C13 C14 174.977 20.000 3
JE2 var_16 C12 C13 C14 C19 -90.242 20.000 2
JE2 CONST_9 C13 C14 C15 C16 180.000 0.000 0
JE2 CONST_10 C14 C15 C16 C17 0.000 0.000 0
JE2 CONST_11 C13 C14 C19 C18 180.000 0.000 0
JE2 CONST_12 C14 C19 C18 C17 0.000 0.000 0
JE2 CONST_13 C19 C18 C17 C16 0.000 0.000 0
JE2 CONST_14 C18 C17 C16 C15 0.000 0.000 0
JE2 var_17 C20 C12 N11 C9 -154.951 20.000 3
JE2 CONST_15 C12 N11 C9 C6 180.000 0.000 0
JE2 var_18 N11 C9 C6 C7 -173.655 20.000 1
JE2 CONST_16 C9 C6 C5 C4 180.000 0.000 0
JE2 CONST_17 C6 C5 C4 C3 0.000 0.000 0
JE2 CONST_18 C9 C6 C7 C1 180.000 0.000 0
JE2 var_19 C6 C7 C8 HC81 -82.944 20.000 1
JE2 CONST_19 C6 C7 C1 C3 0.000 0.000 0
JE2 var_20 C7 C1 O2 HO2 -90.304 20.000 1
JE2 CONST_20 C7 C1 C3 C4 0.000 0.000 0
JE2 CONST_21 C1 C3 C4 C5 0.000 0.000 0
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
JE2 chir_01 C20 C22 C12 O21 positiv
JE2 chir_02 C12 N11 C20 C13 positiv
JE2 chir_03 C30 C31 N24 C27 negativ
JE2 chir_04 C27 C30 C28 C29 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
JE2 plan-1 C3 0.020
JE2 plan-1 C4 0.020
JE2 plan-1 C1 0.020
JE2 plan-1 HC3 0.020
JE2 plan-1 C5 0.020
JE2 plan-1 C6 0.020
JE2 plan-1 C7 0.020
JE2 plan-1 HC4 0.020
JE2 plan-1 HC5 0.020
JE2 plan-1 C9 0.020
JE2 plan-1 C8 0.020
JE2 plan-1 O2 0.020
JE2 plan-2 C9 0.020
JE2 plan-2 C6 0.020
JE2 plan-2 O10 0.020
JE2 plan-2 N11 0.020
JE2 plan-2 H11 0.020
JE2 plan-3 C22 0.020
JE2 plan-3 O23 0.020
JE2 plan-3 C20 0.020
JE2 plan-3 N24 0.020
JE2 plan-4 N11 0.020
JE2 plan-4 C9 0.020
JE2 plan-4 C12 0.020
JE2 plan-4 H11 0.020
JE2 plan-5 C14 0.020
JE2 plan-5 C13 0.020
JE2 plan-5 C15 0.020
JE2 plan-5 C19 0.020
JE2 plan-5 C17 0.020
JE2 plan-5 C16 0.020
JE2 plan-5 C18 0.020
JE2 plan-5 H17 0.020
JE2 plan-5 H15 0.020
JE2 plan-5 H19 0.020
JE2 plan-5 H16 0.020
JE2 plan-5 H18 0.020
JE2 plan-6 C31 0.020
JE2 plan-6 O32 0.020
JE2 plan-6 C30 0.020
JE2 plan-6 N33 0.020
JE2 plan-6 H33 0.020
JE2 plan-7 N24 0.020
JE2 plan-7 C22 0.020
JE2 plan-7 C30 0.020
JE2 plan-7 C25 0.020
JE2 plan-8 N33 0.020
JE2 plan-8 C31 0.020
JE2 plan-8 C34 0.020
JE2 plan-8 H33 0.020
JE2 plan-9 C35 0.020
JE2 plan-9 C34 0.020
JE2 plan-9 C36 0.020
JE2 plan-9 C40 0.020
JE2 plan-9 C37 0.020
JE2 plan-9 C38 0.020
JE2 plan-9 C39 0.020
JE2 plan-9 C41 0.020
JE2 plan-9 H37 0.020
JE2 plan-9 H38 0.020
JE2 plan-9 H39 0.020
JE2 plan-9 H40 0.020
# ------------------------------------------------------
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