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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
R1C R1C '"bis(2,2'-bipyridine-kappa~2~N~1~,N~' non-polymer 71 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R1C
#
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
R1C H20 H H 0.000 -0.001 0.003 0.000
R1C C20 C CR16 0.000 0.363 -1.016 -0.031
R1C C19 C CR16 0.000 1.188 -1.403 -1.086
R1C H19 H H 0.000 1.484 -0.666 -1.822
R1C C18 C CR16 0.000 1.638 -2.706 -1.219
R1C H18 H H 0.000 2.230 -3.024 -2.068
R1C C17 C CR16 0.000 1.282 -3.591 -0.187
R1C H17 H H 0.000 1.617 -4.621 -0.204
R1C C16 C CR6 0.000 0.494 -3.119 0.853
R1C C15 C CR6 0.000 0.038 -3.997 1.955
R1C C14 C CR16 0.000 0.292 -5.360 2.006
R1C H14 H H 0.000 0.845 -5.841 1.210
R1C C13 C CR16 0.000 -0.170 -6.107 3.090
R1C H13 H H 0.000 0.038 -7.165 3.186
R1C C12 C CR16 0.000 -0.915 -5.413 4.043
R1C H12 H H 0.000 -1.316 -5.938 4.901
R1C C11 C CR16 0.000 -1.145 -4.049 3.896
R1C H11 H H 0.000 -1.737 -3.547 4.651
R1C N3 N NT 1.000 -0.675 -3.316 2.871
R1C N4 N NR6 1.000 0.001 -1.865 0.950
R1C RH RH RH 0.000 -1.166 -1.639 2.333
R1C N2 N NR6 1.000 0.193 -0.791 3.243
R1C C10 C CR16 0.000 1.480 -0.650 2.860
R1C H10 H H 0.000 1.877 -1.332 2.119
R1C C9 C CR16 0.000 2.319 0.332 3.374
R1C H9 H H 0.000 3.297 0.483 2.934
R1C C8 C CR16 0.000 1.919 1.125 4.448
R1C H8 H H 0.000 2.573 1.866 4.891
R1C C7 C CR16 0.000 0.623 0.902 4.917
R1C H7 H H 0.000 0.238 1.484 5.746
R1C C6 C CR6 0.000 -0.175 -0.072 4.315
R1C C5 C CR6 0.000 -1.488 -0.579 4.785
R1C C4 C CR16 0.000 -2.064 -0.173 6.007
R1C H4 H H 0.000 -1.555 0.515 6.670
R1C C3 C CR16 0.000 -3.313 -0.695 6.324
R1C H3 H H 0.000 -3.790 -0.413 7.255
R1C C2 C CR16 0.000 -3.954 -1.571 5.462
R1C H2 H H 0.000 -4.927 -1.985 5.699
R1C C1 C CR16 0.000 -3.288 -1.898 4.269
R1C H1 H H 0.000 -3.784 -2.570 3.579
R1C N1 N NR6 1.000 -2.069 -1.426 3.928
R1C N6 N N 0.000 -2.714 -2.277 1.620
R1C C22 C CR6 0.000 -3.370 -1.447 0.780
R1C C23 C CR66 0.000 -4.576 -1.738 -0.037
R1C C32 C CR66 0.000 -5.171 -0.641 -0.679
R1C C33 C CR66 0.000 -4.613 0.751 -0.554
R1C C38 C CR66 0.000 -3.487 1.013 0.244
R1C C37 C CR16 0.000 -2.882 2.274 0.119
R1C H37 H H 0.000 -1.934 2.450 0.611
R1C C36 C CR16 0.000 -3.462 3.306 -0.620
R1C H36 H H 0.000 -3.074 4.315 -0.551
R1C C35 C CR16 0.000 -4.544 3.021 -1.444
R1C H35 H H 0.000 -4.934 3.767 -2.126
R1C C34 C CR16 0.000 -5.110 1.762 -1.371
R1C H34 H H 0.000 -5.981 1.552 -1.979
R1C C21 C CR6 0.000 -2.851 -0.045 0.895
R1C N5 N N 0.000 -1.788 -0.041 1.721
R1C C31 C CR16 0.000 -6.395 -0.827 -1.315
R1C H31 H H 0.000 -6.818 0.000 -1.871
R1C C30 C CR16 0.000 -7.103 -2.026 -1.270
R1C H30 H H 0.000 -8.086 -2.112 -1.718
R1C C29 C CR66 0.000 -6.507 -3.113 -0.630
R1C C24 C CR66 0.000 -5.270 -2.954 -0.021
R1C C28 C CR16 0.000 -7.249 -4.290 -0.573
R1C H28 H H 0.000 -8.168 -4.379 -1.138
R1C C27 C CR16 0.000 -6.810 -5.346 0.206
R1C H27 H H 0.000 -7.399 -6.249 0.312
R1C C26 C CR16 0.000 -5.586 -5.204 0.846
R1C H26 H H 0.000 -5.220 -6.032 1.441
R1C C25 C CR16 0.000 -4.815 -4.069 0.766
R1C H25 H H 0.000 -3.871 -4.014 1.293
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
R1C H20 n/a C20 START
R1C C20 H20 N4 .
R1C C19 C20 C18 .
R1C H19 C19 . .
R1C C18 C19 C17 .
R1C H18 C18 . .
R1C C17 C18 C16 .
R1C H17 C17 . .
R1C C16 C17 C15 .
R1C C15 C16 N3 .
R1C C14 C15 C13 .
R1C H14 C14 . .
R1C C13 C14 C12 .
R1C H13 C13 . .
R1C C12 C13 C11 .
R1C H12 C12 . .
R1C C11 C12 H11 .
R1C H11 C11 . .
R1C N3 C15 . .
R1C N4 C20 RH .
R1C RH N4 N6 .
R1C N2 RH C10 .
R1C C10 N2 C9 .
R1C H10 C10 . .
R1C C9 C10 C8 .
R1C H9 C9 . .
R1C C8 C9 C7 .
R1C H8 C8 . .
R1C C7 C8 C6 .
R1C H7 C7 . .
R1C C6 C7 C5 .
R1C C5 C6 N1 .
R1C C4 C5 C3 .
R1C H4 C4 . .
R1C C3 C4 C2 .
R1C H3 C3 . .
R1C C2 C3 C1 .
R1C H2 C2 . .
R1C C1 C2 H1 .
R1C H1 C1 . .
R1C N1 C5 . .
R1C N6 RH C22 .
R1C C22 N6 C23 .
R1C C23 C22 C32 .
R1C C32 C23 C31 .
R1C C33 C32 C38 .
R1C C38 C33 C21 .
R1C C37 C38 C36 .
R1C H37 C37 . .
R1C C36 C37 C35 .
R1C H36 C36 . .
R1C C35 C36 C34 .
R1C H35 C35 . .
R1C C34 C35 H34 .
R1C H34 C34 . .
R1C C21 C38 N5 .
R1C N5 C21 . .
R1C C31 C32 C30 .
R1C H31 C31 . .
R1C C30 C31 C29 .
R1C H30 C30 . .
R1C C29 C30 C28 .
R1C C24 C29 . .
R1C C28 C29 C27 .
R1C H28 C28 . .
R1C C27 C28 C26 .
R1C H27 C27 . .
R1C C26 C27 C25 .
R1C H26 C26 . .
R1C C25 C26 H25 .
R1C H25 C25 . END
R1C RH N5 . ADD
R1C RH N1 . ADD
R1C RH N3 . ADD
R1C C21 C22 . ADD
R1C C23 C24 . ADD
R1C C24 C25 . ADD
R1C C33 C34 . ADD
R1C N1 C1 . ADD
R1C N2 C6 . ADD
R1C N3 C11 . ADD
R1C N4 C16 . 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
R1C C26 C27 double 1.390 0.020
R1C C27 C28 single 1.390 0.020
R1C C2 C3 double 1.390 0.020
R1C C1 C2 single 1.390 0.020
R1C C25 C26 single 1.390 0.020
R1C C28 C29 double 1.390 0.020
R1C C3 C4 single 1.390 0.020
R1C C11 C12 double 1.390 0.020
R1C C12 C13 single 1.390 0.020
R1C N1 C1 double 1.337 0.020
R1C C24 C25 double 1.390 0.020
R1C C24 C29 single 1.490 0.020
R1C C29 C30 single 1.390 0.020
R1C N3 C11 single 1.405 0.020
R1C C4 C5 double 1.390 0.020
R1C C13 C14 double 1.390 0.020
R1C C23 C24 single 1.490 0.020
R1C C30 C31 double 1.390 0.020
R1C N1 C5 single 1.410 0.020
R1C RH N1 single 1.845 0.020
R1C C5 C6 single 1.487 0.020
R1C C22 N6 double 1.355 0.020
R1C N6 RH single 1.819 0.020
R1C N3 C15 double 1.405 0.020
R1C RH N3 single 1.829 0.020
R1C C23 C22 single 1.490 0.020
R1C C32 C23 double 1.490 0.020
R1C C14 C15 single 1.390 0.020
R1C C31 C32 single 1.390 0.020
R1C C21 C22 single 1.487 0.020
R1C C33 C32 single 1.490 0.020
R1C C15 C16 single 1.487 0.020
R1C N2 RH single 1.842 0.020
R1C RH N5 single 1.820 0.020
R1C RH N4 single 1.824 0.020
R1C N2 C6 double 1.337 0.020
R1C C6 C7 single 1.390 0.020
R1C N5 C21 double 1.355 0.020
R1C C21 C38 single 1.490 0.020
R1C C10 N2 single 1.337 0.020
R1C C38 C33 double 1.490 0.020
R1C C33 C34 single 1.390 0.020
R1C C7 C8 double 1.390 0.020
R1C C37 C38 single 1.390 0.020
R1C N4 C16 double 1.337 0.020
R1C C16 C17 single 1.390 0.020
R1C C34 C35 double 1.390 0.020
R1C N4 C20 single 1.337 0.020
R1C C9 C10 double 1.390 0.020
R1C C8 C9 single 1.390 0.020
R1C C17 C18 double 1.390 0.020
R1C C36 C37 double 1.390 0.020
R1C C35 C36 single 1.390 0.020
R1C C19 C20 double 1.390 0.020
R1C C18 C19 single 1.390 0.020
R1C H25 C25 single 1.083 0.020
R1C H26 C26 single 1.083 0.020
R1C H27 C27 single 1.083 0.020
R1C H28 C28 single 1.083 0.020
R1C H30 C30 single 1.083 0.020
R1C H31 C31 single 1.083 0.020
R1C H34 C34 single 1.083 0.020
R1C H35 C35 single 1.083 0.020
R1C H36 C36 single 1.083 0.020
R1C H37 C37 single 1.083 0.020
R1C H1 C1 single 1.083 0.020
R1C H2 C2 single 1.083 0.020
R1C H3 C3 single 1.083 0.020
R1C H4 C4 single 1.083 0.020
R1C H7 C7 single 1.083 0.020
R1C H8 C8 single 1.083 0.020
R1C H9 C9 single 1.083 0.020
R1C H10 C10 single 1.083 0.020
R1C H11 C11 single 1.083 0.020
R1C H12 C12 single 1.083 0.020
R1C H13 C13 single 1.083 0.020
R1C H14 C14 single 1.083 0.020
R1C H17 C17 single 1.083 0.020
R1C H18 C18 single 1.083 0.020
R1C H19 C19 single 1.083 0.020
R1C C20 H20 single 1.083 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
R1C H20 C20 C19 120.000 3.000
R1C H20 C20 N4 120.000 3.000
R1C C19 C20 N4 120.000 3.000
R1C C20 C19 H19 120.000 3.000
R1C C20 C19 C18 120.000 3.000
R1C H19 C19 C18 120.000 3.000
R1C C19 C18 H18 120.000 3.000
R1C C19 C18 C17 120.000 3.000
R1C H18 C18 C17 120.000 3.000
R1C C18 C17 H17 120.000 3.000
R1C C18 C17 C16 120.000 3.000
R1C H17 C17 C16 120.000 3.000
R1C C17 C16 C15 120.000 3.000
R1C C17 C16 N4 120.000 3.000
R1C C15 C16 N4 120.000 3.000
R1C C16 C15 C14 120.000 3.000
R1C C16 C15 N3 120.000 3.000
R1C C14 C15 N3 120.000 3.000
R1C C15 C14 H14 120.000 3.000
R1C C15 C14 C13 120.000 3.000
R1C H14 C14 C13 120.000 3.000
R1C C14 C13 H13 120.000 3.000
R1C C14 C13 C12 120.000 3.000
R1C H13 C13 C12 120.000 3.000
R1C C13 C12 H12 120.000 3.000
R1C C13 C12 C11 120.000 3.000
R1C H12 C12 C11 120.000 3.000
R1C C12 C11 H11 120.000 3.000
R1C C12 C11 N3 120.000 3.000
R1C H11 C11 N3 120.000 3.000
R1C C15 N3 RH 109.500 3.000
R1C C15 N3 C11 109.500 3.000
R1C RH N3 C11 109.500 3.000
R1C C20 N4 RH 120.000 3.000
R1C C20 N4 C16 120.000 3.000
R1C RH N4 C16 120.000 3.000
R1C N4 RH N2 90.000 3.000
R1C N4 RH N6 90.000 3.000
R1C N4 RH N5 90.000 3.000
R1C N4 RH N1 180.000 3.000
R1C N4 RH N3 90.000 3.000
R1C N2 RH N6 180.000 3.000
R1C N5 RH N1 90.000 3.000
R1C N5 RH N3 180.000 3.000
R1C N1 RH N3 90.000 3.000
R1C N2 RH N5 90.000 3.000
R1C N6 RH N5 90.000 3.000
R1C N2 RH N1 90.000 3.000
R1C N6 RH N1 90.000 3.000
R1C N2 RH N3 90.000 3.000
R1C N6 RH N3 90.000 3.000
R1C RH N2 C10 120.000 3.000
R1C RH N2 C6 120.000 3.000
R1C C10 N2 C6 120.000 3.000
R1C N2 C10 H10 120.000 3.000
R1C N2 C10 C9 120.000 3.000
R1C H10 C10 C9 120.000 3.000
R1C C10 C9 H9 120.000 3.000
R1C C10 C9 C8 120.000 3.000
R1C H9 C9 C8 120.000 3.000
R1C C9 C8 H8 120.000 3.000
R1C C9 C8 C7 120.000 3.000
R1C H8 C8 C7 120.000 3.000
R1C C8 C7 H7 120.000 3.000
R1C C8 C7 C6 120.000 3.000
R1C H7 C7 C6 120.000 3.000
R1C C7 C6 C5 120.000 3.000
R1C C7 C6 N2 120.000 3.000
R1C C5 C6 N2 120.000 3.000
R1C C6 C5 C4 120.000 3.000
R1C C6 C5 N1 120.000 3.000
R1C C4 C5 N1 120.000 3.000
R1C C5 C4 H4 120.000 3.000
R1C C5 C4 C3 120.000 3.000
R1C H4 C4 C3 120.000 3.000
R1C C4 C3 H3 120.000 3.000
R1C C4 C3 C2 120.000 3.000
R1C H3 C3 C2 120.000 3.000
R1C C3 C2 H2 120.000 3.000
R1C C3 C2 C1 120.000 3.000
R1C H2 C2 C1 120.000 3.000
R1C C2 C1 H1 120.000 3.000
R1C C2 C1 N1 120.000 3.000
R1C H1 C1 N1 120.000 3.000
R1C C5 N1 RH 120.000 3.000
R1C C5 N1 C1 120.000 3.000
R1C RH N1 C1 120.000 3.000
R1C RH N6 C22 120.000 3.000
R1C N6 C22 C23 120.000 3.000
R1C N6 C22 C21 120.000 3.000
R1C C23 C22 C21 120.000 3.000
R1C C22 C23 C32 120.000 3.000
R1C C22 C23 C24 120.000 3.000
R1C C32 C23 C24 120.000 3.000
R1C C23 C32 C33 120.000 3.000
R1C C23 C32 C31 120.000 3.000
R1C C33 C32 C31 120.000 3.000
R1C C32 C33 C38 120.000 3.000
R1C C32 C33 C34 120.000 3.000
R1C C38 C33 C34 120.000 3.000
R1C C33 C38 C37 120.000 3.000
R1C C33 C38 C21 120.000 3.000
R1C C37 C38 C21 120.000 3.000
R1C C38 C37 H37 120.000 3.000
R1C C38 C37 C36 120.000 3.000
R1C H37 C37 C36 120.000 3.000
R1C C37 C36 H36 120.000 3.000
R1C C37 C36 C35 120.000 3.000
R1C H36 C36 C35 120.000 3.000
R1C C36 C35 H35 120.000 3.000
R1C C36 C35 C34 120.000 3.000
R1C H35 C35 C34 120.000 3.000
R1C C35 C34 H34 120.000 3.000
R1C C35 C34 C33 120.000 3.000
R1C H34 C34 C33 120.000 3.000
R1C C38 C21 N5 120.000 3.000
R1C C38 C21 C22 120.000 3.000
R1C N5 C21 C22 120.000 3.000
R1C C21 N5 RH 120.000 3.000
R1C C32 C31 H31 120.000 3.000
R1C C32 C31 C30 120.000 3.000
R1C H31 C31 C30 120.000 3.000
R1C C31 C30 H30 120.000 3.000
R1C C31 C30 C29 120.000 3.000
R1C H30 C30 C29 120.000 3.000
R1C C30 C29 C24 120.000 3.000
R1C C30 C29 C28 120.000 3.000
R1C C24 C29 C28 120.000 3.000
R1C C29 C24 C23 120.000 3.000
R1C C29 C24 C25 120.000 3.000
R1C C23 C24 C25 120.000 3.000
R1C C29 C28 H28 120.000 3.000
R1C C29 C28 C27 120.000 3.000
R1C H28 C28 C27 120.000 3.000
R1C C28 C27 H27 120.000 3.000
R1C C28 C27 C26 120.000 3.000
R1C H27 C27 C26 120.000 3.000
R1C C27 C26 H26 120.000 3.000
R1C C27 C26 C25 120.000 3.000
R1C H26 C26 C25 120.000 3.000
R1C C26 C25 H25 120.000 3.000
R1C C26 C25 C24 120.000 3.000
R1C H25 C25 C24 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
R1C CONST_1 H20 C20 C19 C18 180.000 0.000 0
R1C CONST_2 C20 C19 C18 C17 0.000 0.000 0
R1C CONST_3 C19 C18 C17 C16 0.000 0.000 0
R1C CONST_4 C18 C17 C16 C15 180.000 0.000 0
R1C CONST_5 C17 C16 C15 N3 180.000 0.000 0
R1C CONST_6 C16 C15 C14 C13 180.000 0.000 0
R1C CONST_7 C15 C14 C13 C12 0.000 0.000 0
R1C CONST_8 C14 C13 C12 C11 0.000 0.000 0
R1C CONST_9 C13 C12 C11 N3 0.000 0.000 0
R1C var_1 C16 C15 N3 RH 0.000 20.000 1
R1C CONST_10 C15 N3 C11 C12 0.000 0.000 0
R1C CONST_11 H20 C20 N4 RH 0.000 0.000 0
R1C CONST_12 C20 N4 C16 C17 0.000 0.000 0
R1C var_2 C16 N4 RH N3 0.000 20.000 1
R1C var_3 C21 N5 RH N6 0.000 20.000 1
R1C var_4 C5 N1 RH N2 0.000 20.000 1
R1C var_5 C15 N3 RH N4 0.000 20.000 1
R1C var_6 C6 N2 RH N1 0.000 20.000 1
R1C CONST_13 RH N2 C6 C7 -150.000 0.000 0
R1C CONST_14 RH N2 C10 C9 150.000 0.000 0
R1C CONST_15 N2 C10 C9 C8 0.000 0.000 0
R1C CONST_16 C10 C9 C8 C7 0.000 0.000 0
R1C CONST_17 C9 C8 C7 C6 0.000 0.000 0
R1C CONST_18 C8 C7 C6 C5 180.000 0.000 0
R1C CONST_19 C7 C6 C5 N1 180.000 0.000 0
R1C CONST_20 C6 C5 C4 C3 180.000 0.000 0
R1C CONST_21 C5 C4 C3 C2 0.000 0.000 0
R1C CONST_22 C4 C3 C2 C1 0.000 0.000 0
R1C CONST_23 C3 C2 C1 N1 0.000 0.000 0
R1C CONST_24 C6 C5 N1 RH 0.000 0.000 0
R1C CONST_25 C5 N1 C1 C2 0.000 0.000 0
R1C var_7 C22 N6 RH N5 0.000 20.000 1
R1C var_8 RH N6 C22 C23 180.000 20.000 1
R1C CONST_26 N6 C22 C23 C32 180.000 0.000 0
R1C CONST_27 C22 C23 C24 C29 180.000 0.000 0
R1C CONST_28 C22 C23 C32 C31 180.000 0.000 0
R1C CONST_29 C23 C32 C33 C38 0.000 0.000 0
R1C CONST_30 C32 C33 C34 C35 180.000 0.000 0
R1C CONST_31 C32 C33 C38 C21 0.000 0.000 0
R1C CONST_32 C33 C38 C37 C36 0.000 0.000 0
R1C CONST_33 C38 C37 C36 C35 0.000 0.000 0
R1C CONST_34 C37 C36 C35 C34 0.000 0.000 0
R1C CONST_35 C36 C35 C34 C33 0.000 0.000 0
R1C CONST_36 C33 C38 C21 N5 180.000 0.000 0
R1C CONST_37 C38 C21 C22 N6 180.000 0.000 0
R1C var_9 C38 C21 N5 RH 180.000 20.000 1
R1C CONST_38 C23 C32 C31 C30 0.000 0.000 0
R1C CONST_39 C32 C31 C30 C29 0.000 0.000 0
R1C CONST_40 C31 C30 C29 C28 180.000 0.000 0
R1C CONST_41 C30 C29 C24 C23 0.000 0.000 0
R1C CONST_42 C29 C24 C25 C26 0.000 0.000 0
R1C CONST_43 C30 C29 C28 C27 180.000 0.000 0
R1C CONST_44 C29 C28 C27 C26 0.000 0.000 0
R1C CONST_45 C28 C27 C26 C25 0.000 0.000 0
R1C CONST_46 C27 C26 C25 C24 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
R1C chir_01 N3 RH C11 C15 negativ
. . . . .
R1C chir_02 RH N4 N1 N6 cross4
N5 N2 N3 . .
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
R1C plan-1 N5 0.020
R1C plan-1 RH 0.020
R1C plan-1 C21 0.020
R1C plan-2 N6 0.020
R1C plan-2 RH 0.020
R1C plan-2 C22 0.020
R1C plan-3 C21 0.020
R1C plan-3 N5 0.020
R1C plan-3 C22 0.020
R1C plan-3 C38 0.020
R1C plan-3 N6 0.020
R1C plan-3 C23 0.020
R1C plan-3 C24 0.020
R1C plan-3 C32 0.020
R1C plan-3 C30 0.020
R1C plan-3 C31 0.020
R1C plan-3 C25 0.020
R1C plan-3 C29 0.020
R1C plan-3 C26 0.020
R1C plan-3 C27 0.020
R1C plan-3 C28 0.020
R1C plan-3 H25 0.020
R1C plan-3 H26 0.020
R1C plan-3 H27 0.020
R1C plan-3 H28 0.020
R1C plan-3 H30 0.020
R1C plan-3 H31 0.020
R1C plan-3 C33 0.020
R1C plan-3 C34 0.020
R1C plan-3 C35 0.020
R1C plan-3 C36 0.020
R1C plan-3 C37 0.020
R1C plan-3 H34 0.020
R1C plan-3 H35 0.020
R1C plan-3 H36 0.020
R1C plan-3 H37 0.020
R1C plan-4 N1 0.020
R1C plan-4 RH 0.020
R1C plan-4 C1 0.020
R1C plan-4 C5 0.020
R1C plan-4 C2 0.020
R1C plan-4 C3 0.020
R1C plan-4 C4 0.020
R1C plan-4 H1 0.020
R1C plan-4 H2 0.020
R1C plan-4 H3 0.020
R1C plan-4 H4 0.020
R1C plan-4 C6 0.020
R1C plan-4 N2 0.020
R1C plan-4 C10 0.020
R1C plan-4 C7 0.020
R1C plan-4 C8 0.020
R1C plan-4 C9 0.020
R1C plan-4 H7 0.020
R1C plan-4 H8 0.020
R1C plan-4 H9 0.020
R1C plan-4 H10 0.020
R1C plan-5 N4 0.020
R1C plan-5 RH 0.020
R1C plan-5 C16 0.020
R1C plan-5 C20 0.020
R1C plan-5 C17 0.020
R1C plan-5 C18 0.020
R1C plan-5 C19 0.020
R1C plan-5 C15 0.020
R1C plan-5 H17 0.020
R1C plan-5 H18 0.020
R1C plan-5 H19 0.020
R1C plan-5 H20 0.020
R1C plan-6 C11 0.020
R1C plan-6 N3 0.020
R1C plan-6 C12 0.020
R1C plan-6 H11 0.020
R1C plan-6 C13 0.020
R1C plan-6 C14 0.020
R1C plan-6 C15 0.020
R1C plan-6 H12 0.020
R1C plan-6 H13 0.020
R1C plan-6 H14 0.020
R1C plan-6 C16 0.020
# ------------------------------------------------------
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