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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
TEJ TEJ '(1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-' non-polymer 69 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TEJ
#
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
TEJ O21 O O -0.500 0.000 0.000 0.000
TEJ C17 C C 0.000 -0.251 1.165 0.380
TEJ O16 O O2 -0.500 -1.066 1.930 -0.183
TEJ C15 C CH1 0.000 -1.203 3.266 0.450
TEJ H15 H H 0.000 -0.909 4.057 -0.254
TEJ C19 C CH2 0.000 -0.218 3.202 1.629
TEJ H19 H H 0.000 -0.721 3.322 2.590
TEJ H51 H H 0.000 0.577 3.946 1.540
TEJ C18 C C 0.000 0.377 1.811 1.538
TEJ C20 C C2 0.000 1.289 1.281 2.349
TEJ H20A H H 0.000 1.682 1.855 3.175
TEJ H20 H H 0.000 1.641 0.274 2.186
TEJ C12 C CH2 0.000 -2.622 3.508 0.966
TEJ H12 H H 0.000 -2.635 4.406 1.587
TEJ H12A H H 0.000 -2.944 2.651 1.561
TEJ C10 C CH1 0.000 -3.571 3.692 -0.220
TEJ H10 H H 0.000 -3.491 2.826 -0.892
TEJ C11 C CH3 0.000 -3.195 4.965 -0.982
TEJ H11B H H 0.000 -2.199 4.885 -1.336
TEJ H11A H H 0.000 -3.851 5.094 -1.803
TEJ H11 H H 0.000 -3.271 5.801 -0.335
TEJ C7 C CH1 0.000 -5.009 3.810 0.290
TEJ H7 H H 0.000 -5.108 4.680 0.954
TEJ C6 C CT 0.000 -5.416 2.540 1.020
TEJ C22 C CH3 0.000 -4.723 1.340 0.369
TEJ H22B H H 0.000 -5.114 0.442 0.775
TEJ H22A H H 0.000 -4.894 1.356 -0.676
TEJ H22 H H 0.000 -3.682 1.388 0.557
TEJ C1 C CH2 0.000 -5.208 2.472 2.514
TEJ H1 H H 0.000 -5.837 3.204 3.024
TEJ H1A H H 0.000 -4.161 2.657 2.765
TEJ C2 C CH2 0.000 -5.606 1.039 2.966
TEJ H2 H H 0.000 -5.459 0.966 4.046
TEJ H2A H H 0.000 -4.950 0.326 2.462
TEJ C3 C CH2 0.000 -7.062 0.725 2.625
TEJ H3 H H 0.000 -7.710 1.306 3.284
TEJ H3A H H 0.000 -7.239 -0.340 2.788
TEJ C4 C C 0.000 -7.364 1.076 1.176
TEJ C5 C CH1 0.000 -6.947 2.452 0.751
TEJ H5 H H 0.000 -7.488 3.217 1.325
TEJ C9 C CH2 0.000 -7.006 2.756 -0.749
TEJ H9 H H 0.000 -7.996 3.083 -1.073
TEJ H9A H H 0.000 -6.683 1.913 -1.362
TEJ C8 C CH2 0.000 -5.996 3.928 -0.902
TEJ H8A H H 0.000 -6.506 4.892 -0.860
TEJ H8 H H 0.000 -5.445 3.849 -1.841
TEJ C23 C C1 0.000 -7.956 0.221 0.344
TEJ H23 H H 0.000 -8.153 0.509 -0.675
TEJ C24 C C1 0.000 -8.341 -1.113 0.814
TEJ H24 H H 0.000 -8.145 -1.402 1.833
TEJ C25 C C 0.000 -8.942 -1.979 -0.028
TEJ C30 C C 0.000 -9.233 -1.618 -1.431
TEJ C31 C C2 0.000 -9.728 -0.426 -1.763
TEJ H31A H H 0.000 -9.935 0.309 -0.999
TEJ H31 H H 0.000 -9.926 -0.188 -2.797
TEJ C29 C CH1 0.000 -8.931 -2.675 -2.481
TEJ H29 H H 0.000 -9.402 -2.395 -3.434
TEJ O32 O OH1 0.000 -7.518 -2.792 -2.659
TEJ HO32 H H 0.000 -7.161 -1.948 -2.966
TEJ C73 C CH2 0.000 -9.504 -4.011 -1.995
TEJ H73 H H 0.000 -9.265 -4.790 -2.722
TEJ H73A H H 0.000 -10.588 -3.924 -1.899
TEJ C27 C CH1 0.000 -8.896 -4.372 -0.640
TEJ H27 H H 0.000 -7.800 -4.350 -0.714
TEJ O34 O OH1 0.000 -9.320 -5.684 -0.264
TEJ HO34 H H 0.000 -8.932 -5.915 0.591
TEJ C26 C CH2 0.000 -9.355 -3.366 0.420
TEJ H26A H H 0.000 -8.887 -3.595 1.380
TEJ H26 H H 0.000 -10.441 -3.407 0.528
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
TEJ O21 n/a C17 START
TEJ C17 O21 O16 .
TEJ O16 C17 C15 .
TEJ C15 O16 C12 .
TEJ H15 C15 . .
TEJ C19 C15 C18 .
TEJ H19 C19 . .
TEJ H51 C19 . .
TEJ C18 C19 C20 .
TEJ C20 C18 H20 .
TEJ H20A C20 . .
TEJ H20 C20 . .
TEJ C12 C15 C10 .
TEJ H12 C12 . .
TEJ H12A C12 . .
TEJ C10 C12 C7 .
TEJ H10 C10 . .
TEJ C11 C10 H11 .
TEJ H11B C11 . .
TEJ H11A C11 . .
TEJ H11 C11 . .
TEJ C7 C10 C6 .
TEJ H7 C7 . .
TEJ C6 C7 C1 .
TEJ C22 C6 H22 .
TEJ H22B C22 . .
TEJ H22A C22 . .
TEJ H22 C22 . .
TEJ C1 C6 C2 .
TEJ H1 C1 . .
TEJ H1A C1 . .
TEJ C2 C1 C3 .
TEJ H2 C2 . .
TEJ H2A C2 . .
TEJ C3 C2 C4 .
TEJ H3 C3 . .
TEJ H3A C3 . .
TEJ C4 C3 C23 .
TEJ C5 C4 C9 .
TEJ H5 C5 . .
TEJ C9 C5 C8 .
TEJ H9 C9 . .
TEJ H9A C9 . .
TEJ C8 C9 H8 .
TEJ H8A C8 . .
TEJ H8 C8 . .
TEJ C23 C4 C24 .
TEJ H23 C23 . .
TEJ C24 C23 C25 .
TEJ H24 C24 . .
TEJ C25 C24 C30 .
TEJ C30 C25 C29 .
TEJ C31 C30 H31 .
TEJ H31A C31 . .
TEJ H31 C31 . .
TEJ C29 C30 C73 .
TEJ H29 C29 . .
TEJ O32 C29 HO32 .
TEJ HO32 O32 . .
TEJ C73 C29 C27 .
TEJ H73 C73 . .
TEJ H73A C73 . .
TEJ C27 C73 C26 .
TEJ H27 C27 . .
TEJ O34 C27 HO34 .
TEJ HO34 O34 . .
TEJ C26 C27 H26 .
TEJ H26A C26 . .
TEJ H26 C26 . END
TEJ C17 C18 . ADD
TEJ C7 C8 . ADD
TEJ C5 C6 . ADD
TEJ C25 C26 . 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
TEJ C17 O21 deloc 1.220 0.020
TEJ O16 C17 deloc 1.454 0.020
TEJ C17 C18 single 1.460 0.020
TEJ C18 C19 single 1.510 0.020
TEJ C20 C18 double 1.320 0.020
TEJ C19 C15 single 1.524 0.020
TEJ C15 O16 single 1.426 0.020
TEJ C12 C15 single 1.524 0.020
TEJ C10 C12 single 1.524 0.020
TEJ C11 C10 single 1.524 0.020
TEJ C7 C10 single 1.524 0.020
TEJ C7 C8 single 1.524 0.020
TEJ C8 C9 single 1.524 0.020
TEJ C9 C5 single 1.524 0.020
TEJ C6 C7 single 1.524 0.020
TEJ C5 C6 single 1.524 0.020
TEJ C1 C6 single 1.524 0.020
TEJ C22 C6 single 1.524 0.020
TEJ C5 C4 single 1.500 0.020
TEJ C4 C3 single 1.510 0.020
TEJ C3 C2 single 1.524 0.020
TEJ C2 C1 single 1.524 0.020
TEJ C23 C4 double 1.340 0.020
TEJ C24 C23 single 1.460 0.020
TEJ C25 C24 double 1.340 0.020
TEJ C25 C26 single 1.510 0.020
TEJ C26 C27 single 1.524 0.020
TEJ O34 C27 single 1.432 0.020
TEJ C27 C73 single 1.524 0.020
TEJ C73 C29 single 1.524 0.020
TEJ C29 C30 single 1.500 0.020
TEJ O32 C29 single 1.432 0.020
TEJ C30 C25 single 1.460 0.020
TEJ C31 C30 double 1.320 0.020
TEJ H31 C31 single 1.077 0.020
TEJ H20 C20 single 1.077 0.020
TEJ H20A C20 single 1.077 0.020
TEJ H19 C19 single 1.092 0.020
TEJ H51 C19 single 1.092 0.020
TEJ H15 C15 single 1.099 0.020
TEJ H12 C12 single 1.092 0.020
TEJ H12A C12 single 1.092 0.020
TEJ H10 C10 single 1.099 0.020
TEJ H11 C11 single 1.059 0.020
TEJ H11A C11 single 1.059 0.020
TEJ H11B C11 single 1.059 0.020
TEJ H7 C7 single 1.099 0.020
TEJ H8 C8 single 1.092 0.020
TEJ H8A C8 single 1.092 0.020
TEJ H9 C9 single 1.092 0.020
TEJ H9A C9 single 1.092 0.020
TEJ H5 C5 single 1.099 0.020
TEJ H22 C22 single 1.059 0.020
TEJ H22A C22 single 1.059 0.020
TEJ H22B C22 single 1.059 0.020
TEJ H3 C3 single 1.092 0.020
TEJ H3A C3 single 1.092 0.020
TEJ H2 C2 single 1.092 0.020
TEJ H2A C2 single 1.092 0.020
TEJ H1 C1 single 1.092 0.020
TEJ H1A C1 single 1.092 0.020
TEJ H23 C23 single 1.077 0.020
TEJ H24 C24 single 1.077 0.020
TEJ H26 C26 single 1.092 0.020
TEJ H26A C26 single 1.092 0.020
TEJ H27 C27 single 1.099 0.020
TEJ HO34 O34 single 0.967 0.020
TEJ H73 C73 single 1.092 0.020
TEJ H73A C73 single 1.092 0.020
TEJ H29 C29 single 1.099 0.020
TEJ HO32 O32 single 0.967 0.020
TEJ H31A C31 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
TEJ O21 C17 O16 119.000 3.000
TEJ O21 C17 C18 120.500 3.000
TEJ O16 C17 C18 120.000 3.000
TEJ C17 O16 C15 111.800 3.000
TEJ O16 C15 H15 109.470 3.000
TEJ O16 C15 C19 109.470 3.000
TEJ O16 C15 C12 109.470 3.000
TEJ H15 C15 C19 108.340 3.000
TEJ H15 C15 C12 108.340 3.000
TEJ C19 C15 C12 109.470 3.000
TEJ C15 C19 H19 109.470 3.000
TEJ C15 C19 H51 109.470 3.000
TEJ C15 C19 C18 109.470 3.000
TEJ H19 C19 H51 107.900 3.000
TEJ H19 C19 C18 109.470 3.000
TEJ H51 C19 C18 109.470 3.000
TEJ C19 C18 C20 120.000 3.000
TEJ C19 C18 C17 120.000 3.000
TEJ C20 C18 C17 120.000 3.000
TEJ C18 C20 H20A 120.000 3.000
TEJ C18 C20 H20 120.000 3.000
TEJ H20A C20 H20 120.000 3.000
TEJ C15 C12 H12 109.470 3.000
TEJ C15 C12 H12A 109.470 3.000
TEJ C15 C12 C10 111.000 3.000
TEJ H12 C12 H12A 107.900 3.000
TEJ H12 C12 C10 109.470 3.000
TEJ H12A C12 C10 109.470 3.000
TEJ C12 C10 H10 108.340 3.000
TEJ C12 C10 C11 111.000 3.000
TEJ C12 C10 C7 111.000 3.000
TEJ H10 C10 C11 108.340 3.000
TEJ H10 C10 C7 108.340 3.000
TEJ C11 C10 C7 111.000 3.000
TEJ C10 C11 H11B 109.470 3.000
TEJ C10 C11 H11A 109.470 3.000
TEJ C10 C11 H11 109.470 3.000
TEJ H11B C11 H11A 109.470 3.000
TEJ H11B C11 H11 109.470 3.000
TEJ H11A C11 H11 109.470 3.000
TEJ C10 C7 H7 108.340 3.000
TEJ C10 C7 C6 111.000 3.000
TEJ C10 C7 C8 111.000 3.000
TEJ H7 C7 C6 108.340 3.000
TEJ H7 C7 C8 108.340 3.000
TEJ C6 C7 C8 111.000 3.000
TEJ C7 C6 C22 111.000 3.000
TEJ C7 C6 C1 111.000 3.000
TEJ C7 C6 C5 111.000 3.000
TEJ C22 C6 C1 111.000 3.000
TEJ C22 C6 C5 111.000 3.000
TEJ C1 C6 C5 111.000 3.000
TEJ C6 C22 H22B 109.470 3.000
TEJ C6 C22 H22A 109.470 3.000
TEJ C6 C22 H22 109.470 3.000
TEJ H22B C22 H22A 109.470 3.000
TEJ H22B C22 H22 109.470 3.000
TEJ H22A C22 H22 109.470 3.000
TEJ C6 C1 H1 109.470 3.000
TEJ C6 C1 H1A 109.470 3.000
TEJ C6 C1 C2 111.000 3.000
TEJ H1 C1 H1A 107.900 3.000
TEJ H1 C1 C2 109.470 3.000
TEJ H1A C1 C2 109.470 3.000
TEJ C1 C2 H2 109.470 3.000
TEJ C1 C2 H2A 109.470 3.000
TEJ C1 C2 C3 111.000 3.000
TEJ H2 C2 H2A 107.900 3.000
TEJ H2 C2 C3 109.470 3.000
TEJ H2A C2 C3 109.470 3.000
TEJ C2 C3 H3 109.470 3.000
TEJ C2 C3 H3A 109.470 3.000
TEJ C2 C3 C4 109.470 3.000
TEJ H3 C3 H3A 107.900 3.000
TEJ H3 C3 C4 109.470 3.000
TEJ H3A C3 C4 109.470 3.000
TEJ C3 C4 C5 120.000 3.000
TEJ C3 C4 C23 120.000 3.000
TEJ C5 C4 C23 120.000 3.000
TEJ C4 C5 H5 108.810 3.000
TEJ C4 C5 C9 109.470 3.000
TEJ C4 C5 C6 109.470 3.000
TEJ H5 C5 C9 108.340 3.000
TEJ H5 C5 C6 108.340 3.000
TEJ C9 C5 C6 111.000 3.000
TEJ C5 C9 H9 109.470 3.000
TEJ C5 C9 H9A 109.470 3.000
TEJ C5 C9 C8 111.000 3.000
TEJ H9 C9 H9A 107.900 3.000
TEJ H9 C9 C8 109.470 3.000
TEJ H9A C9 C8 109.470 3.000
TEJ C9 C8 H8A 109.470 3.000
TEJ C9 C8 H8 109.470 3.000
TEJ C9 C8 C7 111.000 3.000
TEJ H8A C8 H8 107.900 3.000
TEJ H8A C8 C7 109.470 3.000
TEJ H8 C8 C7 109.470 3.000
TEJ C4 C23 H23 120.000 3.000
TEJ C4 C23 C24 120.000 3.000
TEJ H23 C23 C24 120.000 3.000
TEJ C23 C24 H24 120.000 3.000
TEJ C23 C24 C25 120.000 3.000
TEJ H24 C24 C25 120.000 3.000
TEJ C24 C25 C30 120.000 3.000
TEJ C24 C25 C26 120.000 3.000
TEJ C30 C25 C26 120.000 3.000
TEJ C25 C30 C31 120.000 3.000
TEJ C25 C30 C29 120.000 3.000
TEJ C31 C30 C29 120.000 3.000
TEJ C30 C31 H31A 120.000 3.000
TEJ C30 C31 H31 120.000 3.000
TEJ H31A C31 H31 120.000 3.000
TEJ C30 C29 H29 108.810 3.000
TEJ C30 C29 O32 109.470 3.000
TEJ C30 C29 C73 109.470 3.000
TEJ H29 C29 O32 109.470 3.000
TEJ H29 C29 C73 108.340 3.000
TEJ O32 C29 C73 109.470 3.000
TEJ C29 O32 HO32 109.470 3.000
TEJ C29 C73 H73 109.470 3.000
TEJ C29 C73 H73A 109.470 3.000
TEJ C29 C73 C27 111.000 3.000
TEJ H73 C73 H73A 107.900 3.000
TEJ H73 C73 C27 109.470 3.000
TEJ H73A C73 C27 109.470 3.000
TEJ C73 C27 H27 108.340 3.000
TEJ C73 C27 O34 109.470 3.000
TEJ C73 C27 C26 109.470 3.000
TEJ H27 C27 O34 109.470 3.000
TEJ H27 C27 C26 108.340 3.000
TEJ O34 C27 C26 109.470 3.000
TEJ C27 O34 HO34 109.470 3.000
TEJ C27 C26 H26A 109.470 3.000
TEJ C27 C26 H26 109.470 3.000
TEJ C27 C26 C25 109.470 3.000
TEJ H26A C26 H26 107.900 3.000
TEJ H26A C26 C25 109.470 3.000
TEJ H26 C26 C25 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
TEJ var_1 O21 C17 C18 C19 180.000 20.000 1
TEJ var_2 O21 C17 O16 C15 180.000 20.000 1
TEJ var_3 C17 O16 C15 C12 -120.000 20.000 1
TEJ var_4 O16 C15 C19 C18 0.000 20.000 3
TEJ var_5 C15 C19 C18 C20 180.000 20.000 3
TEJ CONST_1 C19 C18 C20 H20 -179.962 0.000 0
TEJ var_6 O16 C15 C12 C10 -70.716 20.000 3
TEJ var_7 C15 C12 C10 C7 175.010 20.000 3
TEJ var_8 C12 C10 C11 H11 -59.966 20.000 3
TEJ var_9 C12 C10 C7 C6 -61.461 20.000 3
TEJ var_10 C10 C7 C8 C9 120.000 20.000 3
TEJ var_11 C10 C7 C6 C1 90.000 20.000 1
TEJ var_12 C7 C6 C22 H22 68.494 20.000 1
TEJ var_13 C7 C6 C1 C2 180.000 20.000 1
TEJ var_14 C6 C1 C2 C3 -60.000 20.000 3
TEJ var_15 C1 C2 C3 C4 60.000 20.000 3
TEJ var_16 C2 C3 C4 C23 120.000 20.000 3
TEJ var_17 C3 C4 C5 C9 180.000 20.000 3
TEJ var_18 C4 C5 C6 C7 180.000 20.000 1
TEJ var_19 C4 C5 C9 C8 -150.000 20.000 3
TEJ var_20 C5 C9 C8 C7 30.000 20.000 3
TEJ CONST_2 C3 C4 C23 C24 -0.037 0.000 0
TEJ var_21 C4 C23 C24 C25 179.984 20.000 1
TEJ CONST_3 C23 C24 C25 C30 -0.241 0.000 0
TEJ var_22 C24 C25 C26 C27 -120.000 20.000 3
TEJ var_23 C24 C25 C30 C29 150.000 20.000 1
TEJ CONST_4 C25 C30 C31 H31 179.659 0.000 0
TEJ var_24 C25 C30 C29 C73 60.000 20.000 3
TEJ var_25 C30 C29 O32 HO32 -61.102 20.000 1
TEJ var_26 C30 C29 C73 C27 -60.000 20.000 3
TEJ var_27 C29 C73 C27 C26 60.000 20.000 3
TEJ var_28 C73 C27 O34 HO34 179.695 20.000 1
TEJ var_29 C73 C27 C26 C25 -60.000 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
TEJ chir_01 C15 C19 O16 C12 negativ
TEJ chir_02 C10 C12 C11 C7 positiv
TEJ chir_03 C7 C10 C8 C6 negativ
TEJ chir_04 C5 C9 C6 C4 positiv
TEJ chir_05 C6 C7 C5 C22 negativ
TEJ chir_06 C27 C26 O34 C73 negativ
TEJ chir_07 C29 C73 O32 C30 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
TEJ plan-1 C17 0.020
TEJ plan-1 O21 0.020
TEJ plan-1 C18 0.020
TEJ plan-1 O16 0.020
TEJ plan-2 C18 0.020
TEJ plan-2 C17 0.020
TEJ plan-2 C20 0.020
TEJ plan-2 C19 0.020
TEJ plan-2 H20 0.020
TEJ plan-2 H20A 0.020
TEJ plan-3 C4 0.020
TEJ plan-3 C5 0.020
TEJ plan-3 C3 0.020
TEJ plan-3 C23 0.020
TEJ plan-3 C24 0.020
TEJ plan-3 H23 0.020
TEJ plan-3 H24 0.020
TEJ plan-4 C24 0.020
TEJ plan-4 C23 0.020
TEJ plan-4 C25 0.020
TEJ plan-4 H24 0.020
TEJ plan-4 C26 0.020
TEJ plan-4 C30 0.020
TEJ plan-4 H23 0.020
TEJ plan-5 C30 0.020
TEJ plan-5 C25 0.020
TEJ plan-5 C29 0.020
TEJ plan-5 C31 0.020
TEJ plan-5 H31 0.020
TEJ plan-5 H31A 0.020
# ------------------------------------------------------
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