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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
IXH IXH '8-(2,3-dihydro-1H-inden-5-yl)-2-({4-' non-polymer 69 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IXH
#
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
IXH O2 O O 0.000 0.000 0.000 0.000
IXH C29 C C 0.000 -0.956 -0.723 -0.205
IXH N7 N NH2 0.000 -0.766 -2.020 -0.518
IXH HN7A H H 0.000 0.171 -2.397 -0.585
IXH HN7 H H 0.000 -1.560 -2.625 -0.689
IXH C17 C CR6 0.000 -2.322 -0.182 -0.109
IXH C16 C CR6 0.000 -3.491 -1.072 -0.225
IXH O1 O O 0.000 -3.362 -2.271 -0.402
IXH C18 C CR16 0.000 -2.528 1.166 0.090
IXH H18 H H 0.000 -1.668 1.819 0.175
IXH N3 N NR6 0.000 -3.759 1.697 0.184
IXH C19 C CR6 0.000 -3.882 3.077 0.387
IXH C27 C CR16 0.000 -4.411 3.883 -0.612
IXH H27 H H 0.000 -4.725 3.444 -1.551
IXH C26 C CR6 0.000 -4.537 5.246 -0.410
IXH C25 C CH2 0.000 -5.077 6.326 -1.323
IXH H25 H H 0.000 -6.004 6.014 -1.808
IXH H25A H H 0.000 -4.347 6.609 -2.084
IXH C24 C CH2 0.000 -5.357 7.532 -0.402
IXH H24 H H 0.000 -6.376 7.540 -0.010
IXH H24A H H 0.000 -5.145 8.490 -0.881
IXH C23 C CH2 0.000 -4.361 7.303 0.755
IXH H23A H H 0.000 -4.776 7.626 1.712
IXH H23 H H 0.000 -3.414 7.818 0.578
IXH C22 C CR6 0.000 -4.126 5.808 0.785
IXH C21 C CR16 0.000 -3.593 5.004 1.780
IXH H21 H H 0.000 -3.271 5.447 2.715
IXH C20 C CR16 0.000 -3.470 3.644 1.585
IXH H20 H H 0.000 -3.053 3.019 2.366
IXH C28 C CR66 0.000 -4.902 0.942 0.082
IXH C15 C CR66 0.000 -4.817 -0.450 -0.118
IXH C14 C CR16 0.000 -5.994 -1.195 -0.213
IXH H14 H H 0.000 -5.961 -2.266 -0.370
IXH N2 N NRD6 0.000 -7.150 -0.563 -0.107
IXH N4 N NRD6 0.000 -6.106 1.496 0.178
IXH C13 C CR6 0.000 -7.197 0.751 0.086
IXH N5 N NH1 0.000 -8.430 1.363 0.190
IXH HN5 H H 0.000 -8.490 2.369 0.256
IXH C10 C CR6 0.000 -9.597 0.590 0.203
IXH C9 C CR16 0.000 -9.589 -0.671 0.786
IXH H9 H H 0.000 -8.679 -1.056 1.230
IXH C8 C CR16 0.000 -10.740 -1.434 0.801
IXH H8 H H 0.000 -10.734 -2.416 1.257
IXH C11 C CR16 0.000 -10.763 1.082 -0.369
IXH H11 H H 0.000 -10.770 2.064 -0.825
IXH C12 C CR16 0.000 -11.915 0.319 -0.356
IXH H12 H H 0.000 -12.824 0.704 -0.801
IXH C7 C CR6 0.000 -11.906 -0.941 0.229
IXH N1 N NT 0.000 -13.071 -1.717 0.237
IXH C3 C CH2 0.000 -12.841 -3.006 0.902
IXH H3A H H 0.000 -12.473 -2.833 1.916
IXH H3 H H 0.000 -12.100 -3.579 0.341
IXH C4 C CH2 0.000 -13.582 -1.913 -1.126
IXH H4 H H 0.000 -12.850 -2.473 -1.712
IXH H4A H H 0.000 -13.756 -0.942 -1.594
IXH C5 C CH1 0.000 -14.896 -2.696 -1.067
IXH H5 H H 0.000 -15.641 -2.120 -0.502
IXH C6 C CH3 0.000 -15.409 -2.939 -2.488
IXH H6B H H 0.000 -16.318 -3.482 -2.448
IXH H6A H H 0.000 -15.574 -2.010 -2.969
IXH H6 H H 0.000 -14.691 -3.496 -3.034
IXH N6 N NH1 0.000 -14.665 -3.987 -0.403
IXH HN6 H H 0.000 -14.835 -4.888 -0.826
IXH C2 C CH1 0.000 -14.154 -3.788 0.961
IXH H2 H H 0.000 -14.891 -3.225 1.551
IXH C1 C CH3 0.000 -13.909 -5.149 1.616
IXH H1B H H 0.000 -14.818 -5.692 1.657
IXH H1A H H 0.000 -13.199 -5.693 1.048
IXH H1 H H 0.000 -13.539 -5.008 2.599
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
IXH O2 n/a C29 START
IXH C29 O2 C17 .
IXH N7 C29 HN7 .
IXH HN7A N7 . .
IXH HN7 N7 . .
IXH C17 C29 C18 .
IXH C16 C17 O1 .
IXH O1 C16 . .
IXH C18 C17 N3 .
IXH H18 C18 . .
IXH N3 C18 C28 .
IXH C19 N3 C27 .
IXH C27 C19 C26 .
IXH H27 C27 . .
IXH C26 C27 C22 .
IXH C25 C26 C24 .
IXH H25 C25 . .
IXH H25A C25 . .
IXH C24 C25 C23 .
IXH H24 C24 . .
IXH H24A C24 . .
IXH C23 C24 H23 .
IXH H23A C23 . .
IXH H23 C23 . .
IXH C22 C26 C21 .
IXH C21 C22 C20 .
IXH H21 C21 . .
IXH C20 C21 H20 .
IXH H20 C20 . .
IXH C28 N3 N4 .
IXH C15 C28 C14 .
IXH C14 C15 N2 .
IXH H14 C14 . .
IXH N2 C14 . .
IXH N4 C28 C13 .
IXH C13 N4 N5 .
IXH N5 C13 C10 .
IXH HN5 N5 . .
IXH C10 N5 C11 .
IXH C9 C10 C8 .
IXH H9 C9 . .
IXH C8 C9 H8 .
IXH H8 C8 . .
IXH C11 C10 C12 .
IXH H11 C11 . .
IXH C12 C11 C7 .
IXH H12 C12 . .
IXH C7 C12 N1 .
IXH N1 C7 C4 .
IXH C3 N1 H3 .
IXH H3A C3 . .
IXH H3 C3 . .
IXH C4 N1 C5 .
IXH H4 C4 . .
IXH H4A C4 . .
IXH C5 C4 N6 .
IXH H5 C5 . .
IXH C6 C5 H6 .
IXH H6B C6 . .
IXH H6A C6 . .
IXH H6 C6 . .
IXH N6 C5 C2 .
IXH HN6 N6 . .
IXH C2 N6 C1 .
IXH H2 C2 . .
IXH C1 C2 H1 .
IXH H1B C1 . .
IXH H1A C1 . .
IXH H1 C1 . END
IXH C2 C3 . ADD
IXH C7 C8 . ADD
IXH C13 N2 . ADD
IXH C15 C16 . ADD
IXH C19 C20 . ADD
IXH C22 C23 . 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
IXH C1 C2 single 1.524 0.020
IXH H1 C1 single 1.059 0.020
IXH H1A C1 single 1.059 0.020
IXH H1B C1 single 1.059 0.020
IXH C2 C3 single 1.524 0.020
IXH C2 N6 single 1.450 0.020
IXH H2 C2 single 1.099 0.020
IXH C3 N1 single 1.469 0.020
IXH H3 C3 single 1.092 0.020
IXH H3A C3 single 1.092 0.020
IXH C5 C4 single 1.524 0.020
IXH C4 N1 single 1.469 0.020
IXH H4 C4 single 1.092 0.020
IXH H4A C4 single 1.092 0.020
IXH C6 C5 single 1.524 0.020
IXH N6 C5 single 1.450 0.020
IXH H5 C5 single 1.099 0.020
IXH H6 C6 single 1.059 0.020
IXH H6A C6 single 1.059 0.020
IXH H6B C6 single 1.059 0.020
IXH C7 C8 double 1.390 0.020
IXH N1 C7 single 1.405 0.020
IXH C7 C12 single 1.390 0.020
IXH C8 C9 single 1.390 0.020
IXH H8 C8 single 1.083 0.020
IXH C9 C10 double 1.390 0.020
IXH H9 C9 single 1.083 0.020
IXH C10 N5 single 1.350 0.020
IXH C11 C10 single 1.390 0.020
IXH C12 C11 double 1.390 0.020
IXH H11 C11 single 1.083 0.020
IXH H12 C12 single 1.083 0.020
IXH C13 N4 double 1.350 0.020
IXH N5 C13 single 1.350 0.020
IXH C13 N2 single 1.350 0.020
IXH C14 C15 single 1.390 0.020
IXH N2 C14 double 1.337 0.020
IXH H14 C14 single 1.083 0.020
IXH C15 C16 single 1.490 0.020
IXH C15 C28 double 1.490 0.020
IXH C16 C17 single 1.487 0.020
IXH O1 C16 double 1.250 0.020
IXH C17 C29 single 1.500 0.020
IXH C18 C17 double 1.390 0.020
IXH N3 C18 single 1.337 0.020
IXH H18 C18 single 1.083 0.020
IXH C27 C19 double 1.390 0.020
IXH C19 C20 single 1.390 0.020
IXH C19 N3 single 1.410 0.020
IXH C20 C21 double 1.390 0.020
IXH H20 C20 single 1.083 0.020
IXH C21 C22 single 1.390 0.020
IXH H21 C21 single 1.083 0.020
IXH C22 C23 single 1.511 0.020
IXH C22 C26 double 1.487 0.020
IXH C23 C24 single 1.524 0.020
IXH H23 C23 single 1.092 0.020
IXH H23A C23 single 1.092 0.020
IXH C24 C25 single 1.524 0.020
IXH H24 C24 single 1.092 0.020
IXH H24A C24 single 1.092 0.020
IXH C25 C26 single 1.511 0.020
IXH H25 C25 single 1.092 0.020
IXH H25A C25 single 1.092 0.020
IXH C26 C27 single 1.390 0.020
IXH H27 C27 single 1.083 0.020
IXH C28 N3 single 1.410 0.020
IXH N4 C28 single 1.350 0.020
IXH C29 O2 double 1.220 0.020
IXH N7 C29 single 1.332 0.020
IXH HN5 N5 single 1.010 0.020
IXH HN6 N6 single 1.010 0.020
IXH HN7 N7 single 1.010 0.020
IXH HN7A N7 single 1.010 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
IXH O2 C29 N7 123.000 3.000
IXH O2 C29 C17 120.500 3.000
IXH N7 C29 C17 120.000 3.000
IXH C29 N7 HN7A 120.000 3.000
IXH C29 N7 HN7 120.000 3.000
IXH HN7A N7 HN7 120.000 3.000
IXH C29 C17 C16 120.000 3.000
IXH C29 C17 C18 120.000 3.000
IXH C16 C17 C18 120.000 3.000
IXH C17 C16 O1 120.000 3.000
IXH C17 C16 C15 120.000 3.000
IXH O1 C16 C15 120.000 3.000
IXH C17 C18 H18 120.000 3.000
IXH C17 C18 N3 120.000 3.000
IXH H18 C18 N3 120.000 3.000
IXH C18 N3 C19 120.000 3.000
IXH C18 N3 C28 120.000 3.000
IXH C19 N3 C28 120.000 3.000
IXH N3 C19 C27 120.000 3.000
IXH N3 C19 C20 120.000 3.000
IXH C27 C19 C20 120.000 3.000
IXH C19 C27 H27 120.000 3.000
IXH C19 C27 C26 120.000 3.000
IXH H27 C27 C26 120.000 3.000
IXH C27 C26 C25 120.000 3.000
IXH C27 C26 C22 120.000 3.000
IXH C25 C26 C22 120.000 3.000
IXH C26 C25 H25 109.470 3.000
IXH C26 C25 H25A 109.470 3.000
IXH C26 C25 C24 109.470 3.000
IXH H25 C25 H25A 107.900 3.000
IXH H25 C25 C24 109.470 3.000
IXH H25A C25 C24 109.470 3.000
IXH C25 C24 H24 109.470 3.000
IXH C25 C24 H24A 109.470 3.000
IXH C25 C24 C23 111.000 3.000
IXH H24 C24 H24A 107.900 3.000
IXH H24 C24 C23 109.470 3.000
IXH H24A C24 C23 109.470 3.000
IXH C24 C23 H23A 109.470 3.000
IXH C24 C23 H23 109.470 3.000
IXH C24 C23 C22 109.470 3.000
IXH H23A C23 H23 107.900 3.000
IXH H23A C23 C22 109.470 3.000
IXH H23 C23 C22 109.470 3.000
IXH C26 C22 C21 120.000 3.000
IXH C26 C22 C23 120.000 3.000
IXH C21 C22 C23 120.000 3.000
IXH C22 C21 H21 120.000 3.000
IXH C22 C21 C20 120.000 3.000
IXH H21 C21 C20 120.000 3.000
IXH C21 C20 H20 120.000 3.000
IXH C21 C20 C19 120.000 3.000
IXH H20 C20 C19 120.000 3.000
IXH N3 C28 C15 120.000 3.000
IXH N3 C28 N4 120.000 3.000
IXH C15 C28 N4 120.000 3.000
IXH C28 C15 C14 120.000 3.000
IXH C28 C15 C16 120.000 3.000
IXH C14 C15 C16 120.000 3.000
IXH C15 C14 H14 120.000 3.000
IXH C15 C14 N2 120.000 3.000
IXH H14 C14 N2 120.000 3.000
IXH C14 N2 C13 120.000 3.000
IXH C28 N4 C13 120.000 3.000
IXH N4 C13 N5 120.000 3.000
IXH N4 C13 N2 120.000 3.000
IXH N5 C13 N2 120.000 3.000
IXH C13 N5 HN5 120.000 3.000
IXH C13 N5 C10 120.000 3.000
IXH HN5 N5 C10 120.000 3.000
IXH N5 C10 C9 120.000 3.000
IXH N5 C10 C11 120.000 3.000
IXH C9 C10 C11 120.000 3.000
IXH C10 C9 H9 120.000 3.000
IXH C10 C9 C8 120.000 3.000
IXH H9 C9 C8 120.000 3.000
IXH C9 C8 H8 120.000 3.000
IXH C9 C8 C7 120.000 3.000
IXH H8 C8 C7 120.000 3.000
IXH C10 C11 H11 120.000 3.000
IXH C10 C11 C12 120.000 3.000
IXH H11 C11 C12 120.000 3.000
IXH C11 C12 H12 120.000 3.000
IXH C11 C12 C7 120.000 3.000
IXH H12 C12 C7 120.000 3.000
IXH C12 C7 N1 120.000 3.000
IXH C12 C7 C8 120.000 3.000
IXH N1 C7 C8 120.000 3.000
IXH C7 N1 C3 109.500 3.000
IXH C7 N1 C4 109.500 3.000
IXH C3 N1 C4 109.470 3.000
IXH N1 C3 H3A 109.470 3.000
IXH N1 C3 H3 109.470 3.000
IXH N1 C3 C2 109.500 3.000
IXH H3A C3 H3 107.900 3.000
IXH H3A C3 C2 109.470 3.000
IXH H3 C3 C2 109.470 3.000
IXH N1 C4 H4 109.470 3.000
IXH N1 C4 H4A 109.470 3.000
IXH N1 C4 C5 109.500 3.000
IXH H4 C4 H4A 107.900 3.000
IXH H4 C4 C5 109.470 3.000
IXH H4A C4 C5 109.470 3.000
IXH C4 C5 H5 108.340 3.000
IXH C4 C5 C6 111.000 3.000
IXH C4 C5 N6 110.000 3.000
IXH H5 C5 C6 108.340 3.000
IXH H5 C5 N6 108.550 3.000
IXH C6 C5 N6 110.000 3.000
IXH C5 C6 H6B 109.470 3.000
IXH C5 C6 H6A 109.470 3.000
IXH C5 C6 H6 109.470 3.000
IXH H6B C6 H6A 109.470 3.000
IXH H6B C6 H6 109.470 3.000
IXH H6A C6 H6 109.470 3.000
IXH C5 N6 HN6 118.500 3.000
IXH C5 N6 C2 120.000 3.000
IXH HN6 N6 C2 118.500 3.000
IXH N6 C2 H2 108.550 3.000
IXH N6 C2 C1 110.000 3.000
IXH N6 C2 C3 110.000 3.000
IXH H2 C2 C1 108.340 3.000
IXH H2 C2 C3 108.340 3.000
IXH C1 C2 C3 111.000 3.000
IXH C2 C1 H1B 109.470 3.000
IXH C2 C1 H1A 109.470 3.000
IXH C2 C1 H1 109.470 3.000
IXH H1B C1 H1A 109.470 3.000
IXH H1B C1 H1 109.470 3.000
IXH H1A C1 H1 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
IXH CONST_1 O2 C29 N7 HN7 180.000 0.000 0
IXH var_1 O2 C29 C17 C18 5.931 20.000 1
IXH CONST_2 C29 C17 C16 O1 0.000 0.000 0
IXH CONST_3 C29 C17 C18 N3 180.000 0.000 0
IXH CONST_4 C17 C18 N3 C28 0.000 0.000 0
IXH CONST_5 C18 N3 C19 C27 180.000 0.000 0
IXH CONST_6 N3 C19 C20 C21 180.000 0.000 0
IXH CONST_7 N3 C19 C27 C26 180.000 0.000 0
IXH CONST_8 C19 C27 C26 C22 0.000 0.000 0
IXH var_2 C27 C26 C25 C24 150.000 20.000 2
IXH var_3 C26 C25 C24 C23 30.000 20.000 3
IXH var_4 C25 C24 C23 C22 -30.000 20.000 3
IXH CONST_9 C27 C26 C22 C21 0.000 0.000 0
IXH var_5 C26 C22 C23 C24 30.000 20.000 2
IXH CONST_10 C26 C22 C21 C20 0.000 0.000 0
IXH CONST_11 C22 C21 C20 C19 0.000 0.000 0
IXH CONST_12 C18 N3 C28 N4 180.000 0.000 0
IXH CONST_13 N3 C28 C15 C14 180.000 0.000 0
IXH CONST_14 C28 C15 C16 C17 0.000 0.000 0
IXH CONST_15 C28 C15 C14 N2 0.000 0.000 0
IXH CONST_16 C15 C14 N2 C13 0.000 0.000 0
IXH CONST_17 N3 C28 N4 C13 180.000 0.000 0
IXH CONST_18 C28 N4 C13 N5 180.000 0.000 0
IXH CONST_19 N4 C13 N2 C14 0.000 0.000 0
IXH var_6 N4 C13 N5 C10 -174.977 20.000 1
IXH var_7 C13 N5 C10 C11 -146.609 20.000 1
IXH CONST_20 N5 C10 C9 C8 180.000 0.000 0
IXH CONST_21 C10 C9 C8 C7 0.000 0.000 0
IXH CONST_22 N5 C10 C11 C12 180.000 0.000 0
IXH CONST_23 C10 C11 C12 C7 0.000 0.000 0
IXH CONST_24 C11 C12 C7 N1 180.000 0.000 0
IXH CONST_25 C12 C7 C8 C9 0.000 0.000 0
IXH var_8 C12 C7 N1 C4 56.172 20.000 1
IXH var_9 C7 N1 C3 C2 180.000 20.000 1
IXH var_10 C7 N1 C4 C5 180.000 20.000 1
IXH var_11 N1 C4 C5 N6 -60.000 20.000 3
IXH var_12 C4 C5 C6 H6 59.959 20.000 3
IXH var_13 C4 C5 N6 C2 60.000 20.000 3
IXH var_14 C5 N6 C2 C1 180.000 20.000 3
IXH var_15 N6 C2 C3 N1 60.000 20.000 3
IXH var_16 N6 C2 C1 H1 179.926 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
IXH chir_01 C2 C1 C3 N6 negativ
IXH chir_02 C5 C4 C6 N6 negativ
IXH chir_03 N1 C3 C4 C7 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
IXH plan-1 C7 0.020
IXH plan-1 C8 0.020
IXH plan-1 C12 0.020
IXH plan-1 N1 0.020
IXH plan-1 C9 0.020
IXH plan-1 C10 0.020
IXH plan-1 C11 0.020
IXH plan-1 H8 0.020
IXH plan-1 H9 0.020
IXH plan-1 N5 0.020
IXH plan-1 H11 0.020
IXH plan-1 H12 0.020
IXH plan-1 HN5 0.020
IXH plan-2 C13 0.020
IXH plan-2 N2 0.020
IXH plan-2 N4 0.020
IXH plan-2 N5 0.020
IXH plan-2 C14 0.020
IXH plan-2 C15 0.020
IXH plan-2 H14 0.020
IXH plan-2 C16 0.020
IXH plan-2 C28 0.020
IXH plan-2 C17 0.020
IXH plan-2 C18 0.020
IXH plan-2 N3 0.020
IXH plan-2 O1 0.020
IXH plan-2 C29 0.020
IXH plan-2 H18 0.020
IXH plan-2 C19 0.020
IXH plan-2 HN5 0.020
IXH plan-3 C19 0.020
IXH plan-3 C20 0.020
IXH plan-3 C27 0.020
IXH plan-3 N3 0.020
IXH plan-3 C21 0.020
IXH plan-3 C22 0.020
IXH plan-3 C26 0.020
IXH plan-3 H20 0.020
IXH plan-3 H21 0.020
IXH plan-3 C23 0.020
IXH plan-3 C25 0.020
IXH plan-3 H27 0.020
IXH plan-4 C29 0.020
IXH plan-4 C17 0.020
IXH plan-4 N7 0.020
IXH plan-4 O2 0.020
IXH plan-4 HN7A 0.020
IXH plan-4 HN7 0.020
IXH plan-5 N5 0.020
IXH plan-5 C10 0.020
IXH plan-5 C13 0.020
IXH plan-5 HN5 0.020
IXH plan-6 N6 0.020
IXH plan-6 C2 0.020
IXH plan-6 C5 0.020
IXH plan-6 HN6 0.020
IXH plan-7 N7 0.020
IXH plan-7 C29 0.020
IXH plan-7 HN7 0.020
IXH plan-7 HN7A 0.020
# ------------------------------------------------------
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