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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
PI7 PI7 '"N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-' non-polymer 101 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI7
#
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
PI7 O41 O O 0.000 0.000 0.000 0.000
PI7 C40 C C 0.000 -0.566 -0.791 -0.725
PI7 N46 N NH1 0.000 -0.630 -2.112 -0.393
PI7 H46 H H 0.000 -1.117 -2.786 -0.966
PI7 C47 C CH2 0.000 0.058 -2.498 0.857
PI7 H471 H H 0.000 0.885 -1.811 1.050
PI7 H472 H H 0.000 0.445 -3.515 0.767
PI7 C48 C CH2 0.000 -0.942 -2.431 2.012
PI7 H481 H H 0.000 -1.137 -3.439 2.383
PI7 H482 H H 0.000 -1.876 -1.987 1.659
PI7 C35 C CH2 0.000 -0.362 -1.574 3.140
PI7 H351 H H 0.000 0.244 -0.772 2.713
PI7 H352 H H 0.000 0.263 -2.195 3.785
PI7 O34 O O2 0.000 -1.428 -1.011 3.906
PI7 C33 C CR6 0.000 -2.158 -0.240 3.058
PI7 C30 C CR16 0.000 -1.611 0.920 2.530
PI7 H30 H H 0.000 -0.603 1.213 2.793
PI7 C29 C CR16 0.000 -2.355 1.702 1.668
PI7 H29 H H 0.000 -1.930 2.609 1.257
PI7 C32 C CR16 0.000 -3.450 -0.614 2.716
PI7 H32 H H 0.000 -3.878 -1.519 3.127
PI7 C31 C CR16 0.000 -4.188 0.170 1.852
PI7 H31 H H 0.000 -5.196 -0.122 1.583
PI7 C28 C CR6 0.000 -3.642 1.328 1.329
PI7 C27 C CH2 0.000 -4.452 2.183 0.388
PI7 H272 H H 0.000 -4.080 3.209 0.417
PI7 H271 H H 0.000 -5.500 2.168 0.695
PI7 C39 C CH1 0.000 -1.211 -0.327 -2.005
PI7 H39 H H 0.000 -1.139 -1.121 -2.762
PI7 C42 C CH1 0.000 -0.498 0.928 -2.512
PI7 H42 H H 0.000 -0.447 1.672 -1.704
PI7 C44 C CH3 0.000 0.920 0.564 -2.959
PI7 H443 H H 0.000 1.412 1.431 -3.319
PI7 H442 H H 0.000 1.460 0.168 -2.139
PI7 H441 H H 0.000 0.873 -0.160 -3.732
PI7 C43 C CH2 0.000 -1.272 1.511 -3.695
PI7 H431 H H 0.000 -2.284 1.770 -3.376
PI7 H432 H H 0.000 -1.323 0.772 -4.497
PI7 C45 C CH3 0.000 -0.559 2.767 -4.202
PI7 H453 H H 0.000 -0.509 3.487 -3.425
PI7 H452 H H 0.000 0.424 2.519 -4.512
PI7 H451 H H 0.000 -1.093 3.174 -5.022
PI7 N38 N NH1 0.000 -2.632 -0.018 -1.746
PI7 H38 H H 0.000 -3.363 -0.699 -1.891
PI7 C36 C C 0.000 -2.897 1.243 -1.299
PI7 O37 O O 0.000 -1.996 2.036 -1.118
PI7 C26 C CH1 0.000 -4.328 1.634 -1.033
PI7 H26 H H 0.000 -4.636 2.406 -1.751
PI7 N25 N NH1 0.000 -5.192 0.456 -1.180
PI7 H25 H H 0.000 -4.901 -0.511 -1.165
PI7 C22 C CH2 0.000 -6.563 0.957 -1.354
PI7 H221 H H 0.000 -6.609 1.587 -2.245
PI7 H222 H H 0.000 -6.849 1.544 -0.479
PI7 C21 C CH1 0.000 -7.520 -0.224 -1.514
PI7 H21 H H 0.000 -7.231 -0.813 -2.395
PI7 O23 O OH1 0.000 -7.459 -1.048 -0.350
PI7 H23 H H 0.000 -7.713 -0.529 0.425
PI7 C13 C CH1 0.000 -8.947 0.297 -1.695
PI7 H13 H H 0.000 -8.994 0.931 -2.592
PI7 C14 C CH2 0.000 -9.350 1.118 -0.469
PI7 H141 H H 0.000 -8.665 1.960 -0.355
PI7 H142 H H 0.000 -9.302 0.487 0.421
PI7 C15 C CR6 0.000 -10.755 1.631 -0.648
PI7 C17 C CR16 0.000 -10.970 2.860 -1.246
PI7 H17 H H 0.000 -10.129 3.454 -1.580
PI7 C19 C CR16 0.000 -12.258 3.330 -1.416
PI7 H19 H H 0.000 -12.426 4.288 -1.893
PI7 C20 C CR6 0.000 -13.335 2.575 -0.975
PI7 O24 O OH1 0.000 -14.602 3.038 -1.137
PI7 H24 H H 0.000 -14.857 3.556 -0.361
PI7 C18 C CR16 0.000 -13.116 1.346 -0.371
PI7 H18 H H 0.000 -13.956 0.753 -0.028
PI7 C16 C CR16 0.000 -11.827 0.878 -0.207
PI7 H16 H H 0.000 -11.655 -0.081 0.267
PI7 N12 N NH1 0.000 -9.865 -0.833 -1.849
PI7 H12 H H 0.000 -9.659 -1.715 -1.402
PI7 C7 C C 0.000 -10.985 -0.698 -2.587
PI7 O8 O O 0.000 -11.187 0.329 -3.199
PI7 C6 C CH1 0.000 -11.986 -1.822 -2.652
PI7 H6 H H 0.000 -12.002 -2.355 -1.691
PI7 C9 C CH1 0.000 -11.590 -2.793 -3.766
PI7 H9 H H 0.000 -12.317 -3.615 -3.811
PI7 C11 C CH3 0.000 -10.198 -3.359 -3.480
PI7 H113 H H 0.000 -10.214 -3.893 -2.565
PI7 H112 H H 0.000 -9.913 -4.013 -4.264
PI7 H111 H H 0.000 -9.500 -2.566 -3.412
PI7 C10 C CH3 0.000 -11.573 -2.053 -5.106
PI7 H103 H H 0.000 -12.537 -1.661 -5.306
PI7 H102 H H 0.000 -10.872 -1.260 -5.064
PI7 H101 H H 0.000 -11.300 -2.724 -5.878
PI7 N5 N NH1 0.000 -13.317 -1.277 -2.930
PI7 H5 H H 0.000 -13.412 -0.429 -3.471
PI7 C3 C C 0.000 -14.413 -1.906 -2.462
PI7 O4 O O 0.000 -14.299 -2.924 -1.814
PI7 C2 C CH2 0.000 -15.782 -1.344 -2.748
PI7 H21A H H 0.000 -15.939 -1.301 -3.827
PI7 H22 H H 0.000 -15.856 -0.338 -2.330
PI7 C1 C CH3 0.000 -16.844 -2.241 -2.111
PI7 H13A H H 0.000 -17.808 -1.849 -2.310
PI7 H12A H H 0.000 -16.774 -3.219 -2.515
PI7 H11 H H 0.000 -16.693 -2.285 -1.062
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
PI7 O41 n/a C40 START
PI7 C40 O41 C39 .
PI7 N46 C40 C47 .
PI7 H46 N46 . .
PI7 C47 N46 C48 .
PI7 H471 C47 . .
PI7 H472 C47 . .
PI7 C48 C47 C35 .
PI7 H481 C48 . .
PI7 H482 C48 . .
PI7 C35 C48 O34 .
PI7 H351 C35 . .
PI7 H352 C35 . .
PI7 O34 C35 C33 .
PI7 C33 O34 C32 .
PI7 C30 C33 C29 .
PI7 H30 C30 . .
PI7 C29 C30 H29 .
PI7 H29 C29 . .
PI7 C32 C33 C31 .
PI7 H32 C32 . .
PI7 C31 C32 C28 .
PI7 H31 C31 . .
PI7 C28 C31 C27 .
PI7 C27 C28 H271 .
PI7 H272 C27 . .
PI7 H271 C27 . .
PI7 C39 C40 N38 .
PI7 H39 C39 . .
PI7 C42 C39 C43 .
PI7 H42 C42 . .
PI7 C44 C42 H441 .
PI7 H443 C44 . .
PI7 H442 C44 . .
PI7 H441 C44 . .
PI7 C43 C42 C45 .
PI7 H431 C43 . .
PI7 H432 C43 . .
PI7 C45 C43 H451 .
PI7 H453 C45 . .
PI7 H452 C45 . .
PI7 H451 C45 . .
PI7 N38 C39 C36 .
PI7 H38 N38 . .
PI7 C36 N38 C26 .
PI7 O37 C36 . .
PI7 C26 C36 N25 .
PI7 H26 C26 . .
PI7 N25 C26 C22 .
PI7 H25 N25 . .
PI7 C22 N25 C21 .
PI7 H221 C22 . .
PI7 H222 C22 . .
PI7 C21 C22 C13 .
PI7 H21 C21 . .
PI7 O23 C21 H23 .
PI7 H23 O23 . .
PI7 C13 C21 N12 .
PI7 H13 C13 . .
PI7 C14 C13 C15 .
PI7 H141 C14 . .
PI7 H142 C14 . .
PI7 C15 C14 C17 .
PI7 C17 C15 C19 .
PI7 H17 C17 . .
PI7 C19 C17 C20 .
PI7 H19 C19 . .
PI7 C20 C19 C18 .
PI7 O24 C20 H24 .
PI7 H24 O24 . .
PI7 C18 C20 C16 .
PI7 H18 C18 . .
PI7 C16 C18 H16 .
PI7 H16 C16 . .
PI7 N12 C13 C7 .
PI7 H12 N12 . .
PI7 C7 N12 C6 .
PI7 O8 C7 . .
PI7 C6 C7 N5 .
PI7 H6 C6 . .
PI7 C9 C6 C10 .
PI7 H9 C9 . .
PI7 C11 C9 H111 .
PI7 H113 C11 . .
PI7 H112 C11 . .
PI7 H111 C11 . .
PI7 C10 C9 H101 .
PI7 H103 C10 . .
PI7 H102 C10 . .
PI7 H101 C10 . .
PI7 N5 C6 C3 .
PI7 H5 N5 . .
PI7 C3 N5 C2 .
PI7 O4 C3 . .
PI7 C2 C3 C1 .
PI7 H21A C2 . .
PI7 H22 C2 . .
PI7 C1 C2 H11 .
PI7 H13A C1 . .
PI7 H12A C1 . .
PI7 H11 C1 . END
PI7 C15 C16 . ADD
PI7 C26 C27 . ADD
PI7 C28 C29 . 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
PI7 C1 C2 single 1.513 0.020
PI7 H11 C1 single 1.059 0.020
PI7 H12A C1 single 1.059 0.020
PI7 H13A C1 single 1.059 0.020
PI7 C2 C3 single 1.510 0.020
PI7 H21A C2 single 1.092 0.020
PI7 H22 C2 single 1.092 0.020
PI7 O4 C3 double 1.220 0.020
PI7 C3 N5 single 1.330 0.020
PI7 N5 C6 single 1.450 0.020
PI7 H5 N5 single 1.010 0.020
PI7 C6 C7 single 1.500 0.020
PI7 C9 C6 single 1.524 0.020
PI7 H6 C6 single 1.099 0.020
PI7 O8 C7 double 1.220 0.020
PI7 C7 N12 single 1.330 0.020
PI7 C10 C9 single 1.524 0.020
PI7 C11 C9 single 1.524 0.020
PI7 H9 C9 single 1.099 0.020
PI7 H101 C10 single 1.059 0.020
PI7 H102 C10 single 1.059 0.020
PI7 H103 C10 single 1.059 0.020
PI7 H111 C11 single 1.059 0.020
PI7 H112 C11 single 1.059 0.020
PI7 H113 C11 single 1.059 0.020
PI7 N12 C13 single 1.450 0.020
PI7 H12 N12 single 1.010 0.020
PI7 C14 C13 single 1.524 0.020
PI7 C13 C21 single 1.524 0.020
PI7 H13 C13 single 1.099 0.020
PI7 C15 C14 single 1.511 0.020
PI7 H141 C14 single 1.092 0.020
PI7 H142 C14 single 1.092 0.020
PI7 C15 C16 single 1.390 0.020
PI7 C17 C15 double 1.390 0.020
PI7 C16 C18 double 1.390 0.020
PI7 H16 C16 single 1.083 0.020
PI7 C19 C17 single 1.390 0.020
PI7 H17 C17 single 1.083 0.020
PI7 C18 C20 single 1.390 0.020
PI7 H18 C18 single 1.083 0.020
PI7 C20 C19 double 1.390 0.020
PI7 H19 C19 single 1.083 0.020
PI7 O24 C20 single 1.362 0.020
PI7 C21 C22 single 1.524 0.020
PI7 O23 C21 single 1.432 0.020
PI7 H21 C21 single 1.099 0.020
PI7 C22 N25 single 1.450 0.020
PI7 H221 C22 single 1.092 0.020
PI7 H222 C22 single 1.092 0.020
PI7 H23 O23 single 0.967 0.020
PI7 H24 O24 single 0.967 0.020
PI7 N25 C26 single 1.450 0.020
PI7 H25 N25 single 1.010 0.020
PI7 C26 C27 single 1.524 0.020
PI7 C26 C36 single 1.500 0.020
PI7 H26 C26 single 1.099 0.020
PI7 C27 C28 single 1.511 0.020
PI7 H271 C27 single 1.092 0.020
PI7 H272 C27 single 1.092 0.020
PI7 C28 C29 single 1.390 0.020
PI7 C28 C31 double 1.390 0.020
PI7 C29 C30 double 1.390 0.020
PI7 H29 C29 single 1.083 0.020
PI7 C30 C33 single 1.390 0.020
PI7 H30 C30 single 1.083 0.020
PI7 C31 C32 single 1.390 0.020
PI7 H31 C31 single 1.083 0.020
PI7 C32 C33 double 1.390 0.020
PI7 H32 C32 single 1.083 0.020
PI7 C33 O34 single 1.370 0.020
PI7 O34 C35 single 1.426 0.020
PI7 C35 C48 single 1.524 0.020
PI7 H351 C35 single 1.092 0.020
PI7 H352 C35 single 1.092 0.020
PI7 O37 C36 double 1.220 0.020
PI7 C36 N38 single 1.330 0.020
PI7 N38 C39 single 1.450 0.020
PI7 H38 N38 single 1.010 0.020
PI7 C39 C40 single 1.500 0.020
PI7 C42 C39 single 1.524 0.020
PI7 H39 C39 single 1.099 0.020
PI7 C40 O41 double 1.220 0.020
PI7 N46 C40 single 1.330 0.020
PI7 C43 C42 single 1.524 0.020
PI7 C44 C42 single 1.524 0.020
PI7 H42 C42 single 1.099 0.020
PI7 C45 C43 single 1.513 0.020
PI7 H431 C43 single 1.092 0.020
PI7 H432 C43 single 1.092 0.020
PI7 H441 C44 single 1.059 0.020
PI7 H442 C44 single 1.059 0.020
PI7 H443 C44 single 1.059 0.020
PI7 H451 C45 single 1.059 0.020
PI7 H452 C45 single 1.059 0.020
PI7 H453 C45 single 1.059 0.020
PI7 C47 N46 single 1.450 0.020
PI7 H46 N46 single 1.010 0.020
PI7 C48 C47 single 1.524 0.020
PI7 H471 C47 single 1.092 0.020
PI7 H472 C47 single 1.092 0.020
PI7 H481 C48 single 1.092 0.020
PI7 H482 C48 single 1.092 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
PI7 O41 C40 N46 123.000 3.000
PI7 O41 C40 C39 120.500 3.000
PI7 N46 C40 C39 116.500 3.000
PI7 C40 N46 H46 120.000 3.000
PI7 C40 N46 C47 121.500 3.000
PI7 H46 N46 C47 118.500 3.000
PI7 N46 C47 H471 109.470 3.000
PI7 N46 C47 H472 109.470 3.000
PI7 N46 C47 C48 112.000 3.000
PI7 H471 C47 H472 107.900 3.000
PI7 H471 C47 C48 109.470 3.000
PI7 H472 C47 C48 109.470 3.000
PI7 C47 C48 H481 109.470 3.000
PI7 C47 C48 H482 109.470 3.000
PI7 C47 C48 C35 111.000 3.000
PI7 H481 C48 H482 107.900 3.000
PI7 H481 C48 C35 109.470 3.000
PI7 H482 C48 C35 109.470 3.000
PI7 C48 C35 H351 109.470 3.000
PI7 C48 C35 H352 109.470 3.000
PI7 C48 C35 O34 109.470 3.000
PI7 H351 C35 H352 107.900 3.000
PI7 H351 C35 O34 109.470 3.000
PI7 H352 C35 O34 109.470 3.000
PI7 C35 O34 C33 120.000 3.000
PI7 O34 C33 C30 120.000 3.000
PI7 O34 C33 C32 120.000 3.000
PI7 C30 C33 C32 120.000 3.000
PI7 C33 C30 H30 120.000 3.000
PI7 C33 C30 C29 120.000 3.000
PI7 H30 C30 C29 120.000 3.000
PI7 C30 C29 H29 120.000 3.000
PI7 C30 C29 C28 120.000 3.000
PI7 H29 C29 C28 120.000 3.000
PI7 C33 C32 H32 120.000 3.000
PI7 C33 C32 C31 120.000 3.000
PI7 H32 C32 C31 120.000 3.000
PI7 C32 C31 H31 120.000 3.000
PI7 C32 C31 C28 120.000 3.000
PI7 H31 C31 C28 120.000 3.000
PI7 C31 C28 C27 120.000 3.000
PI7 C31 C28 C29 120.000 3.000
PI7 C27 C28 C29 120.000 3.000
PI7 C28 C27 H272 109.470 3.000
PI7 C28 C27 H271 109.470 3.000
PI7 C28 C27 C26 109.470 3.000
PI7 H272 C27 H271 107.900 3.000
PI7 H272 C27 C26 109.470 3.000
PI7 H271 C27 C26 109.470 3.000
PI7 C40 C39 H39 108.810 3.000
PI7 C40 C39 C42 109.470 3.000
PI7 C40 C39 N38 111.600 3.000
PI7 H39 C39 C42 108.340 3.000
PI7 H39 C39 N38 108.550 3.000
PI7 C42 C39 N38 110.000 3.000
PI7 C39 C42 H42 108.340 3.000
PI7 C39 C42 C44 111.000 3.000
PI7 C39 C42 C43 111.000 3.000
PI7 H42 C42 C44 108.340 3.000
PI7 H42 C42 C43 108.340 3.000
PI7 C44 C42 C43 111.000 3.000
PI7 C42 C44 H443 109.470 3.000
PI7 C42 C44 H442 109.470 3.000
PI7 C42 C44 H441 109.470 3.000
PI7 H443 C44 H442 109.470 3.000
PI7 H443 C44 H441 109.470 3.000
PI7 H442 C44 H441 109.470 3.000
PI7 C42 C43 H431 109.470 3.000
PI7 C42 C43 H432 109.470 3.000
PI7 C42 C43 C45 111.000 3.000
PI7 H431 C43 H432 107.900 3.000
PI7 H431 C43 C45 109.470 3.000
PI7 H432 C43 C45 109.470 3.000
PI7 C43 C45 H453 109.470 3.000
PI7 C43 C45 H452 109.470 3.000
PI7 C43 C45 H451 109.470 3.000
PI7 H453 C45 H452 109.470 3.000
PI7 H453 C45 H451 109.470 3.000
PI7 H452 C45 H451 109.470 3.000
PI7 C39 N38 H38 118.500 3.000
PI7 C39 N38 C36 121.500 3.000
PI7 H38 N38 C36 120.000 3.000
PI7 N38 C36 O37 123.000 3.000
PI7 N38 C36 C26 116.500 3.000
PI7 O37 C36 C26 120.500 3.000
PI7 C36 C26 H26 108.810 3.000
PI7 C36 C26 N25 111.600 3.000
PI7 C36 C26 C27 109.470 3.000
PI7 H26 C26 N25 108.550 3.000
PI7 H26 C26 C27 108.340 3.000
PI7 N25 C26 C27 110.000 3.000
PI7 C26 N25 H25 118.500 3.000
PI7 C26 N25 C22 120.000 3.000
PI7 H25 N25 C22 118.500 3.000
PI7 N25 C22 H221 109.470 3.000
PI7 N25 C22 H222 109.470 3.000
PI7 N25 C22 C21 110.000 3.000
PI7 H221 C22 H222 107.900 3.000
PI7 H221 C22 C21 109.470 3.000
PI7 H222 C22 C21 109.470 3.000
PI7 C22 C21 H21 108.340 3.000
PI7 C22 C21 O23 109.470 3.000
PI7 C22 C21 C13 111.000 3.000
PI7 H21 C21 O23 109.470 3.000
PI7 H21 C21 C13 108.340 3.000
PI7 O23 C21 C13 109.470 3.000
PI7 C21 O23 H23 109.470 3.000
PI7 C21 C13 H13 108.340 3.000
PI7 C21 C13 C14 111.000 3.000
PI7 C21 C13 N12 110.000 3.000
PI7 H13 C13 C14 108.340 3.000
PI7 H13 C13 N12 108.550 3.000
PI7 C14 C13 N12 110.000 3.000
PI7 C13 C14 H141 109.470 3.000
PI7 C13 C14 H142 109.470 3.000
PI7 C13 C14 C15 109.470 3.000
PI7 H141 C14 H142 107.900 3.000
PI7 H141 C14 C15 109.470 3.000
PI7 H142 C14 C15 109.470 3.000
PI7 C14 C15 C17 120.000 3.000
PI7 C14 C15 C16 120.000 3.000
PI7 C17 C15 C16 120.000 3.000
PI7 C15 C17 H17 120.000 3.000
PI7 C15 C17 C19 120.000 3.000
PI7 H17 C17 C19 120.000 3.000
PI7 C17 C19 H19 120.000 3.000
PI7 C17 C19 C20 120.000 3.000
PI7 H19 C19 C20 120.000 3.000
PI7 C19 C20 O24 120.000 3.000
PI7 C19 C20 C18 120.000 3.000
PI7 O24 C20 C18 120.000 3.000
PI7 C20 O24 H24 109.470 3.000
PI7 C20 C18 H18 120.000 3.000
PI7 C20 C18 C16 120.000 3.000
PI7 H18 C18 C16 120.000 3.000
PI7 C18 C16 H16 120.000 3.000
PI7 C18 C16 C15 120.000 3.000
PI7 H16 C16 C15 120.000 3.000
PI7 C13 N12 H12 118.500 3.000
PI7 C13 N12 C7 121.500 3.000
PI7 H12 N12 C7 120.000 3.000
PI7 N12 C7 O8 123.000 3.000
PI7 N12 C7 C6 116.500 3.000
PI7 O8 C7 C6 120.500 3.000
PI7 C7 C6 H6 108.810 3.000
PI7 C7 C6 C9 109.470 3.000
PI7 C7 C6 N5 111.600 3.000
PI7 H6 C6 C9 108.340 3.000
PI7 H6 C6 N5 108.550 3.000
PI7 C9 C6 N5 110.000 3.000
PI7 C6 C9 H9 108.340 3.000
PI7 C6 C9 C11 111.000 3.000
PI7 C6 C9 C10 111.000 3.000
PI7 H9 C9 C11 108.340 3.000
PI7 H9 C9 C10 108.340 3.000
PI7 C11 C9 C10 111.000 3.000
PI7 C9 C11 H113 109.470 3.000
PI7 C9 C11 H112 109.470 3.000
PI7 C9 C11 H111 109.470 3.000
PI7 H113 C11 H112 109.470 3.000
PI7 H113 C11 H111 109.470 3.000
PI7 H112 C11 H111 109.470 3.000
PI7 C9 C10 H103 109.470 3.000
PI7 C9 C10 H102 109.470 3.000
PI7 C9 C10 H101 109.470 3.000
PI7 H103 C10 H102 109.470 3.000
PI7 H103 C10 H101 109.470 3.000
PI7 H102 C10 H101 109.470 3.000
PI7 C6 N5 H5 118.500 3.000
PI7 C6 N5 C3 121.500 3.000
PI7 H5 N5 C3 120.000 3.000
PI7 N5 C3 O4 123.000 3.000
PI7 N5 C3 C2 116.500 3.000
PI7 O4 C3 C2 120.500 3.000
PI7 C3 C2 H21A 109.470 3.000
PI7 C3 C2 H22 109.470 3.000
PI7 C3 C2 C1 109.500 3.000
PI7 H21A C2 H22 107.900 3.000
PI7 H21A C2 C1 109.470 3.000
PI7 H22 C2 C1 109.470 3.000
PI7 C2 C1 H13A 109.470 3.000
PI7 C2 C1 H12A 109.470 3.000
PI7 C2 C1 H11 109.470 3.000
PI7 H13A C1 H12A 109.470 3.000
PI7 H13A C1 H11 109.470 3.000
PI7 H12A C1 H11 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
PI7 CONST_1 O41 C40 N46 C47 0.000 0.000 0
PI7 var_1 C40 N46 C47 C48 92.102 20.000 3
PI7 var_2 N46 C47 C48 C35 -127.726 20.000 3
PI7 var_3 C47 C48 C35 O34 154.068 20.000 3
PI7 var_4 C48 C35 O34 C33 -60.678 20.000 1
PI7 var_5 C35 O34 C33 C32 112.112 20.000 1
PI7 CONST_2 O34 C33 C30 C29 180.000 0.000 0
PI7 CONST_3 C33 C30 C29 C28 0.000 0.000 0
PI7 CONST_4 O34 C33 C32 C31 180.000 0.000 0
PI7 CONST_5 C33 C32 C31 C28 0.000 0.000 0
PI7 CONST_6 C32 C31 C28 C27 180.000 0.000 0
PI7 CONST_7 C31 C28 C29 C30 0.000 0.000 0
PI7 var_6 C31 C28 C27 C26 -84.146 20.000 2
PI7 var_7 O41 C40 C39 N38 -92.943 20.000 3
PI7 var_8 C40 C39 C42 C43 -171.990 20.000 3
PI7 var_9 C39 C42 C44 H441 59.472 20.000 3
PI7 var_10 C39 C42 C43 C45 179.977 20.000 3
PI7 var_11 C42 C43 C45 H451 179.978 20.000 3
PI7 var_12 C40 C39 N38 C36 86.389 20.000 3
PI7 CONST_8 C39 N38 C36 C26 180.000 0.000 0
PI7 var_13 N38 C36 C26 N25 6.442 20.000 3
PI7 var_14 C36 C26 C27 C28 -42.184 20.000 3
PI7 var_15 C36 C26 N25 C22 -161.644 20.000 3
PI7 var_16 C26 N25 C22 C21 -179.974 20.000 3
PI7 var_17 N25 C22 C21 C13 -179.999 20.000 3
PI7 var_18 C22 C21 O23 H23 59.953 20.000 1
PI7 var_19 C22 C21 C13 N12 179.957 20.000 3
PI7 var_20 C21 C13 C14 C15 179.974 20.000 3
PI7 var_21 C13 C14 C15 C17 -90.327 20.000 2
PI7 CONST_9 C14 C15 C16 C18 180.000 0.000 0
PI7 CONST_10 C14 C15 C17 C19 180.000 0.000 0
PI7 CONST_11 C15 C17 C19 C20 0.000 0.000 0
PI7 CONST_12 C17 C19 C20 C18 0.000 0.000 0
PI7 var_22 C19 C20 O24 H24 -90.056 20.000 1
PI7 CONST_13 C19 C20 C18 C16 0.000 0.000 0
PI7 CONST_14 C20 C18 C16 C15 0.000 0.000 0
PI7 var_23 C21 C13 N12 C7 -150.018 20.000 3
PI7 CONST_15 C13 N12 C7 C6 180.000 0.000 0
PI7 var_24 N12 C7 C6 N5 153.266 20.000 3
PI7 var_25 C7 C6 C9 C10 -60.263 20.000 3
PI7 var_26 C6 C9 C11 H111 -58.555 20.000 3
PI7 var_27 C6 C9 C10 H101 -179.976 20.000 3
PI7 var_28 C7 C6 N5 C3 -149.975 20.000 3
PI7 CONST_16 C6 N5 C3 C2 180.000 0.000 0
PI7 var_29 N5 C3 C2 C1 179.953 20.000 3
PI7 var_30 C3 C2 C1 H11 59.995 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
PI7 chir_01 C6 N5 C7 C9 positiv
PI7 chir_02 C9 C6 C10 C11 negativ
PI7 chir_03 C13 N12 C14 C21 negativ
PI7 chir_04 C21 C13 C22 O23 negativ
PI7 chir_05 C26 N25 C27 C36 negativ
PI7 chir_06 C39 N38 C40 C42 positiv
PI7 chir_07 C42 C39 C43 C44 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
PI7 plan-1 C3 0.020
PI7 plan-1 C2 0.020
PI7 plan-1 O4 0.020
PI7 plan-1 N5 0.020
PI7 plan-1 H5 0.020
PI7 plan-2 N5 0.020
PI7 plan-2 C3 0.020
PI7 plan-2 C6 0.020
PI7 plan-2 H5 0.020
PI7 plan-3 C7 0.020
PI7 plan-3 C6 0.020
PI7 plan-3 O8 0.020
PI7 plan-3 N12 0.020
PI7 plan-3 H12 0.020
PI7 plan-4 N12 0.020
PI7 plan-4 C7 0.020
PI7 plan-4 C13 0.020
PI7 plan-4 H12 0.020
PI7 plan-5 C15 0.020
PI7 plan-5 C14 0.020
PI7 plan-5 C16 0.020
PI7 plan-5 C17 0.020
PI7 plan-5 C18 0.020
PI7 plan-5 C19 0.020
PI7 plan-5 C20 0.020
PI7 plan-5 H16 0.020
PI7 plan-5 H17 0.020
PI7 plan-5 H18 0.020
PI7 plan-5 H19 0.020
PI7 plan-5 O24 0.020
PI7 plan-6 N25 0.020
PI7 plan-6 C22 0.020
PI7 plan-6 C26 0.020
PI7 plan-6 H25 0.020
PI7 plan-7 C28 0.020
PI7 plan-7 C27 0.020
PI7 plan-7 C29 0.020
PI7 plan-7 C31 0.020
PI7 plan-7 C30 0.020
PI7 plan-7 C32 0.020
PI7 plan-7 C33 0.020
PI7 plan-7 H29 0.020
PI7 plan-7 H30 0.020
PI7 plan-7 H31 0.020
PI7 plan-7 H32 0.020
PI7 plan-7 O34 0.020
PI7 plan-8 C36 0.020
PI7 plan-8 C26 0.020
PI7 plan-8 O37 0.020
PI7 plan-8 N38 0.020
PI7 plan-8 H38 0.020
PI7 plan-9 N38 0.020
PI7 plan-9 C36 0.020
PI7 plan-9 C39 0.020
PI7 plan-9 H38 0.020
PI7 plan-10 C40 0.020
PI7 plan-10 C39 0.020
PI7 plan-10 O41 0.020
PI7 plan-10 N46 0.020
PI7 plan-10 H46 0.020
PI7 plan-11 N46 0.020
PI7 plan-11 C40 0.020
PI7 plan-11 C47 0.020
PI7 plan-11 H46 0.020
# ------------------------------------------------------
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