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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
J12 J12 'N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1' non-polymer 86 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_J12
#
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
J12 O44 O O 0.000 0.000 0.000 0.000
J12 C41 C C 0.000 -0.771 0.577 0.759
J12 C42 C CH2 0.000 -0.669 2.068 1.043
J12 H421 H H 0.000 0.008 2.193 1.890
J12 H422 H H 0.000 -1.666 2.417 1.320
J12 C43 C CR5 0.000 -0.163 2.868 -0.129
J12 C44 C CR15 0.000 -0.704 2.949 -1.374
J12 H44 H H 0.000 -1.601 2.429 -1.687
J12 C45 C CR15 0.000 0.062 3.808 -2.214
J12 H45 H H 0.000 -0.183 4.021 -3.247
J12 C46 C CR15 0.000 1.151 4.337 -1.556
J12 H46 H H 0.000 1.862 5.014 -2.011
J12 S S S2 0.000 1.246 3.796 0.066
J12 N40 N NH1 0.000 -1.835 -0.001 1.472
J12 H40 H H 0.000 -2.369 0.628 2.055
J12 C9 C CR6 0.000 -2.247 -1.334 1.475
J12 C8 C CR16 0.000 -1.569 -2.275 0.702
J12 H8 H H 0.000 -0.723 -1.974 0.097
J12 C10 C CR16 0.000 -3.337 -1.724 2.255
J12 H10 H H 0.000 -3.863 -0.993 2.856
J12 C11 C CR6 0.000 -3.748 -3.058 2.259
J12 C12 C CR16 0.000 -3.070 -3.999 1.486
J12 H12 H H 0.000 -3.387 -5.035 1.488
J12 C7 C CR6 0.000 -1.984 -3.603 0.710
J12 O1 O O2 0.000 -1.320 -4.527 -0.049
J12 C1 C CH1 0.000 -0.726 -5.620 0.649
J12 H1 H H 0.000 -0.428 -5.267 1.645
J12 O5 O O2 0.000 -1.643 -6.705 0.819
J12 C5 C CH1 0.000 -2.075 -7.293 -0.419
J12 H5 H H 0.000 -2.573 -6.522 -1.023
J12 C6 C CH2 0.000 -3.089 -8.378 -0.072
J12 H61 H H 0.000 -2.614 -9.150 0.536
J12 H62 H H 0.000 -3.481 -8.826 -0.987
J12 O6 O OH1 0.000 -4.150 -7.788 0.658
J12 HO6 H H 0.000 -3.886 -6.904 0.946
J12 C4 C CH1 0.000 -0.877 -7.842 -1.205
J12 H4 H H 0.000 -1.221 -8.215 -2.180
J12 O4 O OH1 0.000 -0.293 -8.918 -0.464
J12 HO4 H H 0.000 0.279 -8.559 0.227
J12 C3 C CH1 0.000 0.166 -6.743 -1.419
J12 H3 H H 0.000 -0.251 -5.978 -2.089
J12 O3 O OH1 0.000 1.339 -7.293 -2.011
J12 HO3 H H 0.000 2.108 -6.774 -1.740
J12 C2 C CH1 0.000 0.532 -6.095 -0.084
J12 H2 H H 0.000 1.049 -6.836 0.541
J12 O2 O OH1 0.000 1.400 -4.985 -0.295
J12 HO2 H H 0.000 1.264 -4.334 0.407
J12 C13 C C 0.000 -4.883 -3.466 3.071
J12 O17 O O 0.000 -5.194 -2.822 4.089
J12 N18 N NH1 0.000 -5.605 -4.585 2.639
J12 H18 H H 0.000 -5.294 -5.059 1.803
J12 C19 C CH2 0.000 -6.770 -5.098 3.324
J12 H191 H H 0.000 -7.428 -5.546 2.576
J12 H192 H H 0.000 -7.278 -4.256 3.798
J12 C20 C CH2 0.000 -6.415 -6.141 4.381
J12 H201 H H 0.000 -7.346 -6.436 4.869
J12 H202 H H 0.000 -5.763 -5.654 5.109
J12 C21 C CH2 0.000 -5.719 -7.377 3.818
J12 H211 H H 0.000 -4.814 -7.047 3.303
J12 H212 H H 0.000 -6.395 -7.845 3.100
J12 N22 N NT 0.000 -5.365 -8.344 4.857
J12 C27 C CH2 0.000 -4.569 -9.442 4.298
J12 H271 H H 0.000 -3.658 -9.028 3.859
J12 H272 H H 0.000 -5.152 -9.938 3.519
J12 C26 C CH2 0.000 -4.198 -10.456 5.385
J12 H261 H H 0.000 -3.563 -9.962 6.124
J12 H262 H H 0.000 -3.646 -11.279 4.925
J12 N25 N NT 0.000 -5.401 -10.980 6.044
J12 C24 C CH2 0.000 -6.200 -9.882 6.602
J12 H241 H H 0.000 -5.617 -9.386 7.382
J12 H242 H H 0.000 -7.111 -10.297 7.038
J12 C23 C CH2 0.000 -6.568 -8.867 5.514
J12 H232 H H 0.000 -7.119 -8.044 5.975
J12 H231 H H 0.000 -7.203 -9.360 4.775
J12 C28 C CH2 0.000 -5.046 -11.944 7.083
J12 H281 H H 0.000 -4.503 -11.409 7.865
J12 H282 H H 0.000 -4.391 -12.694 6.636
J12 C35 C CH2 0.000 -6.269 -12.629 7.689
J12 H351 H H 0.000 -6.872 -11.853 8.165
J12 H352 H H 0.000 -5.907 -13.325 8.449
J12 C36 C CH2 0.000 -7.120 -13.384 6.670
J12 H361 H H 0.000 -6.483 -14.128 6.186
J12 H362 H H 0.000 -7.468 -12.665 5.925
J12 N37 N NH2 0.000 -8.250 -14.038 7.271
J12 H372 H H 0.000 -8.143 -14.958 7.667
J12 H371 H H 0.000 -9.143 -13.573 7.295
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
J12 O44 n/a C41 START
J12 C41 O44 N40 .
J12 C42 C41 C43 .
J12 H421 C42 . .
J12 H422 C42 . .
J12 C43 C42 C44 .
J12 C44 C43 C45 .
J12 H44 C44 . .
J12 C45 C44 C46 .
J12 H45 C45 . .
J12 C46 C45 S .
J12 H46 C46 . .
J12 S C46 . .
J12 N40 C41 C9 .
J12 H40 N40 . .
J12 C9 N40 C10 .
J12 C8 C9 H8 .
J12 H8 C8 . .
J12 C10 C9 C11 .
J12 H10 C10 . .
J12 C11 C10 C13 .
J12 C12 C11 C7 .
J12 H12 C12 . .
J12 C7 C12 O1 .
J12 O1 C7 C1 .
J12 C1 O1 O5 .
J12 H1 C1 . .
J12 O5 C1 C5 .
J12 C5 O5 C4 .
J12 H5 C5 . .
J12 C6 C5 O6 .
J12 H61 C6 . .
J12 H62 C6 . .
J12 O6 C6 HO6 .
J12 HO6 O6 . .
J12 C4 C5 C3 .
J12 H4 C4 . .
J12 O4 C4 HO4 .
J12 HO4 O4 . .
J12 C3 C4 C2 .
J12 H3 C3 . .
J12 O3 C3 HO3 .
J12 HO3 O3 . .
J12 C2 C3 O2 .
J12 H2 C2 . .
J12 O2 C2 HO2 .
J12 HO2 O2 . .
J12 C13 C11 N18 .
J12 O17 C13 . .
J12 N18 C13 C19 .
J12 H18 N18 . .
J12 C19 N18 C20 .
J12 H191 C19 . .
J12 H192 C19 . .
J12 C20 C19 C21 .
J12 H201 C20 . .
J12 H202 C20 . .
J12 C21 C20 N22 .
J12 H211 C21 . .
J12 H212 C21 . .
J12 N22 C21 C27 .
J12 C27 N22 C26 .
J12 H271 C27 . .
J12 H272 C27 . .
J12 C26 C27 N25 .
J12 H261 C26 . .
J12 H262 C26 . .
J12 N25 C26 C28 .
J12 C24 N25 C23 .
J12 H241 C24 . .
J12 H242 C24 . .
J12 C23 C24 H231 .
J12 H232 C23 . .
J12 H231 C23 . .
J12 C28 N25 C35 .
J12 H281 C28 . .
J12 H282 C28 . .
J12 C35 C28 C36 .
J12 H351 C35 . .
J12 H352 C35 . .
J12 C36 C35 N37 .
J12 H361 C36 . .
J12 H362 C36 . .
J12 N37 C36 H371 .
J12 H372 N37 . .
J12 H371 N37 . END
J12 C1 C2 . ADD
J12 C7 C8 . ADD
J12 N22 C23 . ADD
J12 S C43 . 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
J12 C1 O1 single 1.426 0.020
J12 C1 C2 single 1.524 0.020
J12 O5 C1 single 1.426 0.020
J12 H1 C1 single 1.099 0.020
J12 O1 C7 single 1.370 0.020
J12 C7 C8 double 1.390 0.020
J12 C7 C12 single 1.390 0.020
J12 C8 C9 single 1.390 0.020
J12 H8 C8 single 1.083 0.020
J12 C10 C9 double 1.390 0.020
J12 C9 N40 single 1.350 0.020
J12 C11 C10 single 1.390 0.020
J12 H10 C10 single 1.083 0.020
J12 C12 C11 double 1.390 0.020
J12 C13 C11 single 1.500 0.020
J12 H12 C12 single 1.083 0.020
J12 O17 C13 double 1.220 0.020
J12 N18 C13 single 1.330 0.020
J12 C19 N18 single 1.450 0.020
J12 H18 N18 single 1.010 0.020
J12 C20 C19 single 1.524 0.020
J12 H191 C19 single 1.092 0.020
J12 H192 C19 single 1.092 0.020
J12 C21 C20 single 1.524 0.020
J12 H201 C20 single 1.092 0.020
J12 H202 C20 single 1.092 0.020
J12 N22 C21 single 1.469 0.020
J12 H211 C21 single 1.092 0.020
J12 H212 C21 single 1.092 0.020
J12 N22 C23 single 1.469 0.020
J12 C27 N22 single 1.469 0.020
J12 C23 C24 single 1.524 0.020
J12 H231 C23 single 1.092 0.020
J12 H232 C23 single 1.092 0.020
J12 C24 N25 single 1.469 0.020
J12 H241 C24 single 1.092 0.020
J12 H242 C24 single 1.092 0.020
J12 N25 C26 single 1.469 0.020
J12 C28 N25 single 1.469 0.020
J12 C26 C27 single 1.524 0.020
J12 H261 C26 single 1.092 0.020
J12 H262 C26 single 1.092 0.020
J12 H271 C27 single 1.092 0.020
J12 H272 C27 single 1.092 0.020
J12 C35 C28 single 1.524 0.020
J12 H281 C28 single 1.092 0.020
J12 H282 C28 single 1.092 0.020
J12 C36 C35 single 1.524 0.020
J12 H351 C35 single 1.092 0.020
J12 H352 C35 single 1.092 0.020
J12 N37 C36 single 1.450 0.020
J12 H361 C36 single 1.092 0.020
J12 H362 C36 single 1.092 0.020
J12 H371 N37 single 1.010 0.020
J12 H372 N37 single 1.010 0.020
J12 N40 C41 single 1.330 0.020
J12 H40 N40 single 1.010 0.020
J12 C41 O44 double 1.220 0.020
J12 C42 C41 single 1.510 0.020
J12 O2 C2 single 1.432 0.020
J12 C2 C3 single 1.524 0.020
J12 H2 C2 single 1.099 0.020
J12 HO2 O2 single 0.967 0.020
J12 O3 C3 single 1.432 0.020
J12 C3 C4 single 1.524 0.020
J12 H3 C3 single 1.099 0.020
J12 HO3 O3 single 0.967 0.020
J12 O4 C4 single 1.432 0.020
J12 C4 C5 single 1.524 0.020
J12 H4 C4 single 1.099 0.020
J12 HO4 O4 single 0.967 0.020
J12 C6 C5 single 1.524 0.020
J12 C5 O5 single 1.426 0.020
J12 H5 C5 single 1.099 0.020
J12 O6 C6 single 1.432 0.020
J12 H61 C6 single 1.092 0.020
J12 H62 C6 single 1.092 0.020
J12 HO6 O6 single 0.967 0.020
J12 S C43 single 1.745 0.020
J12 S C46 single 1.745 0.020
J12 C43 C42 single 1.510 0.020
J12 H421 C42 single 1.092 0.020
J12 H422 C42 single 1.092 0.020
J12 C44 C43 double 1.387 0.020
J12 C45 C44 single 1.380 0.020
J12 H44 C44 single 1.083 0.020
J12 C46 C45 double 1.380 0.020
J12 H45 C45 single 1.083 0.020
J12 H46 C46 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
J12 O44 C41 C42 120.500 3.000
J12 O44 C41 N40 123.000 3.000
J12 C42 C41 N40 116.500 3.000
J12 C41 C42 H421 109.470 3.000
J12 C41 C42 H422 109.470 3.000
J12 C41 C42 C43 109.500 3.000
J12 H421 C42 H422 107.900 3.000
J12 H421 C42 C43 109.470 3.000
J12 H422 C42 C43 109.470 3.000
J12 C42 C43 C44 126.000 3.000
J12 C42 C43 S 108.000 3.000
J12 C44 C43 S 108.000 3.000
J12 C43 C44 H44 126.000 3.000
J12 C43 C44 C45 108.000 3.000
J12 H44 C44 C45 126.000 3.000
J12 C44 C45 H45 126.000 3.000
J12 C44 C45 C46 108.000 3.000
J12 H45 C45 C46 126.000 3.000
J12 C45 C46 H46 126.000 3.000
J12 C45 C46 S 108.000 3.000
J12 H46 C46 S 108.000 3.000
J12 C46 S C43 91.017 3.000
J12 C41 N40 H40 120.000 3.000
J12 C41 N40 C9 120.000 3.000
J12 H40 N40 C9 120.000 3.000
J12 N40 C9 C8 120.000 3.000
J12 N40 C9 C10 120.000 3.000
J12 C8 C9 C10 120.000 3.000
J12 C9 C8 H8 120.000 3.000
J12 C9 C8 C7 120.000 3.000
J12 H8 C8 C7 120.000 3.000
J12 C9 C10 H10 120.000 3.000
J12 C9 C10 C11 120.000 3.000
J12 H10 C10 C11 120.000 3.000
J12 C10 C11 C12 120.000 3.000
J12 C10 C11 C13 120.000 3.000
J12 C12 C11 C13 120.000 3.000
J12 C11 C12 H12 120.000 3.000
J12 C11 C12 C7 120.000 3.000
J12 H12 C12 C7 120.000 3.000
J12 C12 C7 O1 120.000 3.000
J12 C12 C7 C8 120.000 3.000
J12 O1 C7 C8 120.000 3.000
J12 C7 O1 C1 120.000 3.000
J12 O1 C1 H1 109.470 3.000
J12 O1 C1 O5 109.470 3.000
J12 O1 C1 C2 109.470 3.000
J12 H1 C1 O5 109.470 3.000
J12 H1 C1 C2 108.340 3.000
J12 O5 C1 C2 109.470 3.000
J12 C1 O5 C5 111.800 3.000
J12 O5 C5 H5 109.470 3.000
J12 O5 C5 C6 109.470 3.000
J12 O5 C5 C4 109.470 3.000
J12 H5 C5 C6 108.340 3.000
J12 H5 C5 C4 108.340 3.000
J12 C6 C5 C4 111.000 3.000
J12 C5 C6 H61 109.470 3.000
J12 C5 C6 H62 109.470 3.000
J12 C5 C6 O6 109.470 3.000
J12 H61 C6 H62 107.900 3.000
J12 H61 C6 O6 109.470 3.000
J12 H62 C6 O6 109.470 3.000
J12 C6 O6 HO6 109.470 3.000
J12 C5 C4 H4 108.340 3.000
J12 C5 C4 O4 109.470 3.000
J12 C5 C4 C3 111.000 3.000
J12 H4 C4 O4 109.470 3.000
J12 H4 C4 C3 108.340 3.000
J12 O4 C4 C3 109.470 3.000
J12 C4 O4 HO4 109.470 3.000
J12 C4 C3 H3 108.340 3.000
J12 C4 C3 O3 109.470 3.000
J12 C4 C3 C2 111.000 3.000
J12 H3 C3 O3 109.470 3.000
J12 H3 C3 C2 108.340 3.000
J12 O3 C3 C2 109.470 3.000
J12 C3 O3 HO3 109.470 3.000
J12 C3 C2 H2 108.340 3.000
J12 C3 C2 O2 109.470 3.000
J12 C3 C2 C1 111.000 3.000
J12 H2 C2 O2 109.470 3.000
J12 H2 C2 C1 108.340 3.000
J12 O2 C2 C1 109.470 3.000
J12 C2 O2 HO2 109.470 3.000
J12 C11 C13 O17 120.500 3.000
J12 C11 C13 N18 120.000 3.000
J12 O17 C13 N18 123.000 3.000
J12 C13 N18 H18 120.000 3.000
J12 C13 N18 C19 121.500 3.000
J12 H18 N18 C19 118.500 3.000
J12 N18 C19 H191 109.470 3.000
J12 N18 C19 H192 109.470 3.000
J12 N18 C19 C20 112.000 3.000
J12 H191 C19 H192 107.900 3.000
J12 H191 C19 C20 109.470 3.000
J12 H192 C19 C20 109.470 3.000
J12 C19 C20 H201 109.470 3.000
J12 C19 C20 H202 109.470 3.000
J12 C19 C20 C21 111.000 3.000
J12 H201 C20 H202 107.900 3.000
J12 H201 C20 C21 109.470 3.000
J12 H202 C20 C21 109.470 3.000
J12 C20 C21 H211 109.470 3.000
J12 C20 C21 H212 109.470 3.000
J12 C20 C21 N22 109.470 3.000
J12 H211 C21 H212 107.900 3.000
J12 H211 C21 N22 109.470 3.000
J12 H212 C21 N22 109.470 3.000
J12 C21 N22 C27 109.470 3.000
J12 C21 N22 C23 109.470 3.000
J12 C27 N22 C23 109.470 3.000
J12 N22 C27 H271 109.470 3.000
J12 N22 C27 H272 109.470 3.000
J12 N22 C27 C26 109.470 3.000
J12 H271 C27 H272 107.900 3.000
J12 H271 C27 C26 109.470 3.000
J12 H272 C27 C26 109.470 3.000
J12 C27 C26 H261 109.470 3.000
J12 C27 C26 H262 109.470 3.000
J12 C27 C26 N25 109.470 3.000
J12 H261 C26 H262 107.900 3.000
J12 H261 C26 N25 109.470 3.000
J12 H262 C26 N25 109.470 3.000
J12 C26 N25 C24 109.470 3.000
J12 C26 N25 C28 109.470 3.000
J12 C24 N25 C28 109.470 3.000
J12 N25 C24 H241 109.470 3.000
J12 N25 C24 H242 109.470 3.000
J12 N25 C24 C23 109.470 3.000
J12 H241 C24 H242 107.900 3.000
J12 H241 C24 C23 109.470 3.000
J12 H242 C24 C23 109.470 3.000
J12 C24 C23 H232 109.470 3.000
J12 C24 C23 H231 109.470 3.000
J12 C24 C23 N22 109.470 3.000
J12 H232 C23 H231 107.900 3.000
J12 H232 C23 N22 109.470 3.000
J12 H231 C23 N22 109.470 3.000
J12 N25 C28 H281 109.470 3.000
J12 N25 C28 H282 109.470 3.000
J12 N25 C28 C35 109.470 3.000
J12 H281 C28 H282 107.900 3.000
J12 H281 C28 C35 109.470 3.000
J12 H282 C28 C35 109.470 3.000
J12 C28 C35 H351 109.470 3.000
J12 C28 C35 H352 109.470 3.000
J12 C28 C35 C36 111.000 3.000
J12 H351 C35 H352 107.900 3.000
J12 H351 C35 C36 109.470 3.000
J12 H352 C35 C36 109.470 3.000
J12 C35 C36 H361 109.470 3.000
J12 C35 C36 H362 109.470 3.000
J12 C35 C36 N37 109.470 3.000
J12 H361 C36 H362 107.900 3.000
J12 H361 C36 N37 109.470 3.000
J12 H362 C36 N37 109.470 3.000
J12 C36 N37 H372 120.000 3.000
J12 C36 N37 H371 120.000 3.000
J12 H372 N37 H371 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
J12 var_1 O44 C41 C42 C43 32.252 20.000 3
J12 var_2 C41 C42 C43 C44 58.342 20.000 2
J12 CONST_1 C42 C43 C44 C45 180.000 0.000 0
J12 CONST_2 C43 C44 C45 C46 0.000 0.000 0
J12 CONST_3 C44 C45 C46 S 0.000 0.000 0
J12 CONST_4 C45 C46 S C43 0.000 0.000 0
J12 CONST_5 C46 S C43 C42 180.000 0.000 0
J12 CONST_6 O44 C41 N40 C9 0.000 0.000 0
J12 var_3 C41 N40 C9 C10 179.977 20.000 1
J12 CONST_7 N40 C9 C8 C7 180.000 0.000 0
J12 CONST_8 N40 C9 C10 C11 180.000 0.000 0
J12 CONST_9 C9 C10 C11 C13 180.000 0.000 0
J12 CONST_10 C10 C11 C12 C7 0.000 0.000 0
J12 CONST_11 C11 C12 C7 O1 180.000 0.000 0
J12 CONST_12 C12 C7 C8 C9 0.000 0.000 0
J12 var_4 C12 C7 O1 C1 -59.975 20.000 1
J12 var_5 C7 O1 C1 O5 87.759 20.000 1
J12 var_6 O1 C1 C2 C3 -60.000 20.000 3
J12 var_7 O1 C1 O5 C5 60.000 20.000 1
J12 var_8 C1 O5 C5 C4 60.000 20.000 1
J12 var_9 O5 C5 C6 O6 57.711 20.000 3
J12 var_10 C5 C6 O6 HO6 -13.542 20.000 1
J12 var_11 O5 C5 C4 C3 -60.000 20.000 3
J12 var_12 C5 C4 O4 HO4 -80.621 20.000 1
J12 var_13 C5 C4 C3 C2 60.000 20.000 3
J12 var_14 C4 C3 O3 HO3 -150.938 20.000 1
J12 var_15 C4 C3 C2 O2 180.000 20.000 3
J12 var_16 C3 C2 O2 HO2 150.609 20.000 1
J12 var_17 C10 C11 C13 N18 153.037 20.000 1
J12 CONST_13 C11 C13 N18 C19 180.000 0.000 0
J12 var_18 C13 N18 C19 C20 -90.024 20.000 3
J12 var_19 N18 C19 C20 C21 -61.024 20.000 3
J12 var_20 C19 C20 C21 N22 178.733 20.000 3
J12 var_21 C20 C21 N22 C27 -173.656 20.000 1
J12 var_22 C21 N22 C23 C24 180.000 20.000 1
J12 var_23 C21 N22 C27 C26 180.000 20.000 1
J12 var_24 N22 C27 C26 N25 60.000 20.000 3
J12 var_25 C27 C26 N25 C28 180.000 20.000 1
J12 var_26 C26 N25 C24 C23 60.000 20.000 1
J12 var_27 N25 C24 C23 N22 -60.000 20.000 3
J12 var_28 C26 N25 C28 C35 -173.640 20.000 1
J12 var_29 N25 C28 C35 C36 58.706 20.000 3
J12 var_30 C28 C35 C36 N37 178.969 20.000 3
J12 var_31 C35 C36 N37 H371 94.303 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
J12 chir_01 C1 O1 C2 O5 positiv
J12 chir_02 N22 C21 C23 C27 negativ
J12 chir_03 N25 C24 C26 C28 negativ
J12 chir_04 C2 C1 O2 C3 positiv
J12 chir_05 C3 C2 O3 C4 negativ
J12 chir_06 C4 C3 O4 C5 negativ
J12 chir_07 C5 C4 C6 O5 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
J12 plan-1 C7 0.020
J12 plan-1 O1 0.020
J12 plan-1 C8 0.020
J12 plan-1 C12 0.020
J12 plan-1 C9 0.020
J12 plan-1 C10 0.020
J12 plan-1 C11 0.020
J12 plan-1 H8 0.020
J12 plan-1 N40 0.020
J12 plan-1 H10 0.020
J12 plan-1 C13 0.020
J12 plan-1 H12 0.020
J12 plan-1 H40 0.020
J12 plan-2 C13 0.020
J12 plan-2 C11 0.020
J12 plan-2 O17 0.020
J12 plan-2 N18 0.020
J12 plan-2 H18 0.020
J12 plan-3 N18 0.020
J12 plan-3 C13 0.020
J12 plan-3 C19 0.020
J12 plan-3 H18 0.020
J12 plan-4 N37 0.020
J12 plan-4 C36 0.020
J12 plan-4 H371 0.020
J12 plan-4 H372 0.020
J12 plan-5 N40 0.020
J12 plan-5 C9 0.020
J12 plan-5 C41 0.020
J12 plan-5 H40 0.020
J12 plan-6 C41 0.020
J12 plan-6 N40 0.020
J12 plan-6 O44 0.020
J12 plan-6 C42 0.020
J12 plan-6 H40 0.020
J12 plan-7 C43 0.020
J12 plan-7 S 0.020
J12 plan-7 C42 0.020
J12 plan-7 C44 0.020
J12 plan-7 C45 0.020
J12 plan-7 C46 0.020
J12 plan-7 H44 0.020
J12 plan-7 H45 0.020
J12 plan-7 H46 0.020
# ------------------------------------------------------
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