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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
A1T A1T '"5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARB' non-polymer 97 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A1T
#
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
A1T O1 O O 0.000 0.000 0.000 0.000
A1T C2 C C 0.000 -0.842 0.844 0.303
A1T N3 N N 0.000 -0.599 2.015 1.024
A1T C5 C CH2 0.000 -1.712 2.902 1.363
A1T H51 H H 0.000 -1.846 2.901 2.446
A1T H52 H H 0.000 -2.619 2.527 0.885
A1T C9 C CH2 0.000 -1.433 4.324 0.884
A1T H91 H H 0.000 -2.232 4.975 1.246
A1T H92 H H 0.000 -1.430 4.328 -0.208
A1T C13 C CH2 0.000 -0.086 4.831 1.401
A1T H131 H H 0.000 -0.152 4.949 2.484
A1T H132 H H 0.000 0.120 5.800 0.942
A1T C10 C CH2 0.000 1.039 3.854 1.061
A1T H101 H H 0.000 1.957 4.198 1.541
A1T H102 H H 0.000 1.177 3.845 -0.022
A1T C6 C CH2 0.000 0.707 2.444 1.545
A1T H62 H H 0.000 0.684 2.441 2.636
A1T H61 H H 0.000 1.482 1.758 1.196
A1T C4 C CR6 0.000 -2.218 0.571 -0.129
A1T C7 C CR16 0.000 -3.078 -0.152 0.699
A1T H7 H H 0.000 -2.731 -0.510 1.660
A1T C11 C CR16 0.000 -4.386 -0.412 0.289
A1T H11 H H 0.000 -5.054 -0.971 0.933
A1T C8 C CR16 0.000 -2.666 1.031 -1.366
A1T H8 H H 0.000 -1.998 1.591 -2.009
A1T C12 C CR16 0.000 -3.973 0.771 -1.776
A1T H12 H H 0.000 -4.321 1.130 -2.737
A1T C14 C CR6 0.000 -4.833 0.049 -0.949
A1T C15 C CR6 0.000 -6.190 -0.220 -1.372
A1T C16 C CR16 0.000 -6.839 -1.377 -0.940
A1T H16 H H 0.000 -6.327 -2.074 -0.288
A1T C18 C CR16 0.000 -8.147 -1.636 -1.348
A1T H18 H H 0.000 -8.654 -2.533 -1.014
A1T C17 C CR16 0.000 -6.849 0.676 -2.214
A1T H17 H H 0.000 -6.345 1.574 -2.550
A1T C19 C CR16 0.000 -8.158 0.416 -2.622
A1T H19 H H 0.000 -8.672 1.110 -3.275
A1T C20 C CR6 0.000 -8.798 -0.738 -2.186
A1T C21 C CH2 0.000 -10.205 -1.018 -2.626
A1T H211 H H 0.000 -10.336 -2.101 -2.680
A1T H212 H H 0.000 -10.343 -0.586 -3.620
A1T N22 N N 0.000 -11.192 -0.449 -1.703
A1T C23 C C 0.000 -11.727 0.843 -1.819
A1T C26 C CR6 0.000 -12.727 1.286 -0.834
A1T N29 N NRD6 0.000 -13.038 0.377 0.107
A1T C33 C CR16 0.000 -13.956 0.770 1.019
A1T H33 H H 0.000 -14.233 0.067 1.796
A1T C36 C CR6 0.000 -14.563 2.015 1.022
A1T C38 C CH2 0.000 -15.566 2.377 2.059
A1T H381 H H 0.000 -16.086 1.459 2.341
A1T H382 H H 0.000 -16.274 3.068 1.597
A1T C40 C CH2 0.000 -14.957 3.027 3.311
A1T H401 H H 0.000 -14.475 3.956 2.999
A1T H402 H H 0.000 -14.203 2.342 3.704
A1T C43 C CH2 0.000 -15.994 3.327 4.398
A1T H431 H H 0.000 -16.485 2.393 4.678
A1T H432 H H 0.000 -16.735 4.019 3.991
A1T C46 C CH2 0.000 -15.338 3.949 5.631
A1T H461 H H 0.000 -14.867 4.889 5.335
A1T H462 H H 0.000 -14.574 3.261 6.000
A1T C48 C CH3 0.000 -16.357 4.214 6.729
A1T H483 H H 0.000 -15.872 4.649 7.565
A1T H482 H H 0.000 -17.101 4.878 6.370
A1T H481 H H 0.000 -16.810 3.302 7.020
A1T C34 C CR16 0.000 -14.205 2.916 0.026
A1T H34 H H 0.000 -14.656 3.900 -0.005
A1T C30 C CR16 0.000 -13.264 2.549 -0.930
A1T H30 H H 0.000 -12.966 3.230 -1.718
A1T O25 O O 0.000 -11.437 1.651 -2.700
A1T C24 C CH1 0.000 -11.614 -1.306 -0.621
A1T H24 H H 0.000 -12.348 -0.756 -0.016
A1T C27 C CH2 0.000 -12.287 -2.568 -1.157
A1T H271 H H 0.000 -11.600 -3.061 -1.849
A1T H272 H H 0.000 -13.194 -2.277 -1.693
A1T C31 C CH2 0.000 -12.648 -3.530 -0.025
A1T H311 H H 0.000 -13.068 -4.439 -0.460
A1T H312 H H 0.000 -13.397 -3.053 0.611
A1T N35 N NT 0.000 -11.466 -3.870 0.779
A1T C32 C CH2 0.000 -10.858 -2.668 1.365
A1T H321 H H 0.000 -9.983 -2.967 1.947
A1T H322 H H 0.000 -11.588 -2.195 2.026
A1T C28 C CH2 0.000 -10.436 -1.678 0.279
A1T H282 H H 0.000 -9.648 -2.137 -0.322
A1T H281 H H 0.000 -10.046 -0.779 0.761
A1T C37 C CH2 0.000 -11.817 -4.829 1.827
A1T H371 H H 0.000 -12.277 -5.698 1.352
A1T H372 H H 0.000 -12.540 -4.354 2.493
A1T C39 C CR6 0.000 -10.617 -5.264 2.616
A1T N41 N NRD6 0.000 -9.516 -5.577 1.903
A1T C44 C CR16 0.000 -8.438 -5.968 2.619
A1T H44 H H 0.000 -7.536 -6.226 2.078
A1T C47 C CR16 0.000 -8.416 -6.058 4.001
A1T H47 H H 0.000 -7.524 -6.378 4.526
A1T C45 C CR16 0.000 -9.573 -5.724 4.694
A1T H45 H H 0.000 -9.595 -5.779 5.776
A1T C42 C CR16 0.000 -10.704 -5.317 3.993
A1T H42 H H 0.000 -11.619 -5.052 4.508
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
A1T O1 n/a C2 START
A1T C2 O1 C4 .
A1T N3 C2 C5 .
A1T C5 N3 C9 .
A1T H51 C5 . .
A1T H52 C5 . .
A1T C9 C5 C13 .
A1T H91 C9 . .
A1T H92 C9 . .
A1T C13 C9 C10 .
A1T H131 C13 . .
A1T H132 C13 . .
A1T C10 C13 C6 .
A1T H101 C10 . .
A1T H102 C10 . .
A1T C6 C10 H61 .
A1T H62 C6 . .
A1T H61 C6 . .
A1T C4 C2 C8 .
A1T C7 C4 C11 .
A1T H7 C7 . .
A1T C11 C7 H11 .
A1T H11 C11 . .
A1T C8 C4 C12 .
A1T H8 C8 . .
A1T C12 C8 C14 .
A1T H12 C12 . .
A1T C14 C12 C15 .
A1T C15 C14 C17 .
A1T C16 C15 C18 .
A1T H16 C16 . .
A1T C18 C16 H18 .
A1T H18 C18 . .
A1T C17 C15 C19 .
A1T H17 C17 . .
A1T C19 C17 C20 .
A1T H19 C19 . .
A1T C20 C19 C21 .
A1T C21 C20 N22 .
A1T H211 C21 . .
A1T H212 C21 . .
A1T N22 C21 C24 .
A1T C23 N22 O25 .
A1T C26 C23 N29 .
A1T N29 C26 C33 .
A1T C33 N29 C36 .
A1T H33 C33 . .
A1T C36 C33 C34 .
A1T C38 C36 C40 .
A1T H381 C38 . .
A1T H382 C38 . .
A1T C40 C38 C43 .
A1T H401 C40 . .
A1T H402 C40 . .
A1T C43 C40 C46 .
A1T H431 C43 . .
A1T H432 C43 . .
A1T C46 C43 C48 .
A1T H461 C46 . .
A1T H462 C46 . .
A1T C48 C46 H481 .
A1T H483 C48 . .
A1T H482 C48 . .
A1T H481 C48 . .
A1T C34 C36 C30 .
A1T H34 C34 . .
A1T C30 C34 H30 .
A1T H30 C30 . .
A1T O25 C23 . .
A1T C24 N22 C27 .
A1T H24 C24 . .
A1T C27 C24 C31 .
A1T H271 C27 . .
A1T H272 C27 . .
A1T C31 C27 N35 .
A1T H311 C31 . .
A1T H312 C31 . .
A1T N35 C31 C37 .
A1T C32 N35 C28 .
A1T H321 C32 . .
A1T H322 C32 . .
A1T C28 C32 H281 .
A1T H282 C28 . .
A1T H281 C28 . .
A1T C37 N35 C39 .
A1T H371 C37 . .
A1T H372 C37 . .
A1T C39 C37 N41 .
A1T N41 C39 C44 .
A1T C44 N41 C47 .
A1T H44 C44 . .
A1T C47 C44 C45 .
A1T H47 C47 . .
A1T C45 C47 C42 .
A1T H45 C45 . .
A1T C42 C45 H42 .
A1T H42 C42 . END
A1T C26 C30 . ADD
A1T C24 C28 . ADD
A1T C39 C42 . ADD
A1T C20 C18 . ADD
A1T C14 C11 . ADD
A1T N3 C6 . 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
A1T O25 C23 double 1.220 0.020
A1T C26 C23 single 1.500 0.020
A1T C23 N22 single 1.330 0.020
A1T C26 C30 double 1.390 0.020
A1T N29 C26 single 1.350 0.020
A1T C30 C34 single 1.390 0.020
A1T H30 C30 single 1.083 0.020
A1T C34 C36 double 1.390 0.020
A1T H34 C34 single 1.083 0.020
A1T C38 C36 single 1.511 0.020
A1T C36 C33 single 1.390 0.020
A1T C40 C38 single 1.524 0.020
A1T H381 C38 single 1.092 0.020
A1T H382 C38 single 1.092 0.020
A1T C43 C40 single 1.524 0.020
A1T H401 C40 single 1.092 0.020
A1T H402 C40 single 1.092 0.020
A1T C46 C43 single 1.524 0.020
A1T H431 C43 single 1.092 0.020
A1T H432 C43 single 1.092 0.020
A1T C48 C46 single 1.513 0.020
A1T H461 C46 single 1.092 0.020
A1T H462 C46 single 1.092 0.020
A1T H481 C48 single 1.059 0.020
A1T H482 C48 single 1.059 0.020
A1T H483 C48 single 1.059 0.020
A1T C33 N29 double 1.337 0.020
A1T H33 C33 single 1.083 0.020
A1T N22 C21 single 1.455 0.020
A1T C24 N22 single 1.455 0.020
A1T C24 C28 single 1.524 0.020
A1T C27 C24 single 1.524 0.020
A1T H24 C24 single 1.099 0.020
A1T C28 C32 single 1.524 0.020
A1T H281 C28 single 1.092 0.020
A1T H282 C28 single 1.092 0.020
A1T C32 N35 single 1.469 0.020
A1T H321 C32 single 1.092 0.020
A1T H322 C32 single 1.092 0.020
A1T C37 N35 single 1.469 0.020
A1T N35 C31 single 1.469 0.020
A1T C39 C37 single 1.511 0.020
A1T H371 C37 single 1.092 0.020
A1T H372 C37 single 1.092 0.020
A1T C39 C42 double 1.390 0.020
A1T N41 C39 single 1.350 0.020
A1T C42 C45 single 1.390 0.020
A1T H42 C42 single 1.083 0.020
A1T C45 C47 double 1.390 0.020
A1T H45 C45 single 1.083 0.020
A1T C47 C44 single 1.390 0.020
A1T H47 C47 single 1.083 0.020
A1T C44 N41 double 1.337 0.020
A1T H44 C44 single 1.083 0.020
A1T C31 C27 single 1.524 0.020
A1T H311 C31 single 1.092 0.020
A1T H312 C31 single 1.092 0.020
A1T H271 C27 single 1.092 0.020
A1T H272 C27 single 1.092 0.020
A1T C21 C20 single 1.511 0.020
A1T H211 C21 single 1.092 0.020
A1T H212 C21 single 1.092 0.020
A1T C20 C19 double 1.390 0.020
A1T C20 C18 single 1.390 0.020
A1T C18 C16 double 1.390 0.020
A1T H18 C18 single 1.083 0.020
A1T C16 C15 single 1.390 0.020
A1T H16 C16 single 1.083 0.020
A1T C19 C17 single 1.390 0.020
A1T H19 C19 single 1.083 0.020
A1T C17 C15 double 1.390 0.020
A1T H17 C17 single 1.083 0.020
A1T C15 C14 single 1.487 0.020
A1T C14 C11 double 1.390 0.020
A1T C14 C12 single 1.390 0.020
A1T C11 C7 single 1.390 0.020
A1T H11 C11 single 1.083 0.020
A1T C7 C4 double 1.390 0.020
A1T H7 C7 single 1.083 0.020
A1T C12 C8 double 1.390 0.020
A1T H12 C12 single 1.083 0.020
A1T C8 C4 single 1.390 0.020
A1T H8 C8 single 1.083 0.020
A1T C4 C2 single 1.500 0.020
A1T C2 O1 double 1.220 0.020
A1T N3 C2 single 1.330 0.020
A1T C5 N3 single 1.455 0.020
A1T N3 C6 single 1.455 0.020
A1T C6 C10 single 1.524 0.020
A1T H61 C6 single 1.092 0.020
A1T H62 C6 single 1.092 0.020
A1T C10 C13 single 1.524 0.020
A1T H101 C10 single 1.092 0.020
A1T H102 C10 single 1.092 0.020
A1T C13 C9 single 1.524 0.020
A1T H131 C13 single 1.092 0.020
A1T H132 C13 single 1.092 0.020
A1T C9 C5 single 1.524 0.020
A1T H91 C9 single 1.092 0.020
A1T H92 C9 single 1.092 0.020
A1T H51 C5 single 1.092 0.020
A1T H52 C5 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
A1T O1 C2 N3 123.000 3.000
A1T O1 C2 C4 120.500 3.000
A1T N3 C2 C4 120.000 3.000
A1T C2 N3 C5 127.000 3.000
A1T C2 N3 C6 127.000 3.000
A1T C5 N3 C6 120.000 3.000
A1T N3 C5 H51 109.470 3.000
A1T N3 C5 H52 109.470 3.000
A1T N3 C5 C9 105.000 3.000
A1T H51 C5 H52 107.900 3.000
A1T H51 C5 C9 109.470 3.000
A1T H52 C5 C9 109.470 3.000
A1T C5 C9 H91 109.470 3.000
A1T C5 C9 H92 109.470 3.000
A1T C5 C9 C13 111.000 3.000
A1T H91 C9 H92 107.900 3.000
A1T H91 C9 C13 109.470 3.000
A1T H92 C9 C13 109.470 3.000
A1T C9 C13 H131 109.470 3.000
A1T C9 C13 H132 109.470 3.000
A1T C9 C13 C10 111.000 3.000
A1T H131 C13 H132 107.900 3.000
A1T H131 C13 C10 109.470 3.000
A1T H132 C13 C10 109.470 3.000
A1T C13 C10 H101 109.470 3.000
A1T C13 C10 H102 109.470 3.000
A1T C13 C10 C6 111.000 3.000
A1T H101 C10 H102 107.900 3.000
A1T H101 C10 C6 109.470 3.000
A1T H102 C10 C6 109.470 3.000
A1T C10 C6 H62 109.470 3.000
A1T C10 C6 H61 109.470 3.000
A1T C10 C6 N3 105.000 3.000
A1T H62 C6 H61 107.900 3.000
A1T H62 C6 N3 109.470 3.000
A1T H61 C6 N3 109.470 3.000
A1T C2 C4 C7 120.000 3.000
A1T C2 C4 C8 120.000 3.000
A1T C7 C4 C8 120.000 3.000
A1T C4 C7 H7 120.000 3.000
A1T C4 C7 C11 120.000 3.000
A1T H7 C7 C11 120.000 3.000
A1T C7 C11 H11 120.000 3.000
A1T C7 C11 C14 120.000 3.000
A1T H11 C11 C14 120.000 3.000
A1T C4 C8 H8 120.000 3.000
A1T C4 C8 C12 120.000 3.000
A1T H8 C8 C12 120.000 3.000
A1T C8 C12 H12 120.000 3.000
A1T C8 C12 C14 120.000 3.000
A1T H12 C12 C14 120.000 3.000
A1T C12 C14 C15 120.000 3.000
A1T C12 C14 C11 120.000 3.000
A1T C15 C14 C11 120.000 3.000
A1T C14 C15 C16 120.000 3.000
A1T C14 C15 C17 120.000 3.000
A1T C16 C15 C17 120.000 3.000
A1T C15 C16 H16 120.000 3.000
A1T C15 C16 C18 120.000 3.000
A1T H16 C16 C18 120.000 3.000
A1T C16 C18 H18 120.000 3.000
A1T C16 C18 C20 120.000 3.000
A1T H18 C18 C20 120.000 3.000
A1T C15 C17 H17 120.000 3.000
A1T C15 C17 C19 120.000 3.000
A1T H17 C17 C19 120.000 3.000
A1T C17 C19 H19 120.000 3.000
A1T C17 C19 C20 120.000 3.000
A1T H19 C19 C20 120.000 3.000
A1T C19 C20 C21 120.000 3.000
A1T C19 C20 C18 120.000 3.000
A1T C21 C20 C18 120.000 3.000
A1T C20 C21 H211 109.470 3.000
A1T C20 C21 H212 109.470 3.000
A1T C20 C21 N22 109.470 3.000
A1T H211 C21 H212 107.900 3.000
A1T H211 C21 N22 109.470 3.000
A1T H212 C21 N22 109.470 3.000
A1T C21 N22 C23 127.000 3.000
A1T C21 N22 C24 112.000 3.000
A1T C23 N22 C24 121.000 3.000
A1T N22 C23 C26 120.000 3.000
A1T N22 C23 O25 123.000 3.000
A1T C26 C23 O25 120.500 3.000
A1T C23 C26 N29 120.000 3.000
A1T C23 C26 C30 120.000 3.000
A1T N29 C26 C30 120.000 3.000
A1T C26 N29 C33 120.000 3.000
A1T N29 C33 H33 120.000 3.000
A1T N29 C33 C36 120.000 3.000
A1T H33 C33 C36 120.000 3.000
A1T C33 C36 C38 120.000 3.000
A1T C33 C36 C34 120.000 3.000
A1T C38 C36 C34 120.000 3.000
A1T C36 C38 H381 109.470 3.000
A1T C36 C38 H382 109.470 3.000
A1T C36 C38 C40 109.470 3.000
A1T H381 C38 H382 107.900 3.000
A1T H381 C38 C40 109.470 3.000
A1T H382 C38 C40 109.470 3.000
A1T C38 C40 H401 109.470 3.000
A1T C38 C40 H402 109.470 3.000
A1T C38 C40 C43 111.000 3.000
A1T H401 C40 H402 107.900 3.000
A1T H401 C40 C43 109.470 3.000
A1T H402 C40 C43 109.470 3.000
A1T C40 C43 H431 109.470 3.000
A1T C40 C43 H432 109.470 3.000
A1T C40 C43 C46 111.000 3.000
A1T H431 C43 H432 107.900 3.000
A1T H431 C43 C46 109.470 3.000
A1T H432 C43 C46 109.470 3.000
A1T C43 C46 H461 109.470 3.000
A1T C43 C46 H462 109.470 3.000
A1T C43 C46 C48 111.000 3.000
A1T H461 C46 H462 107.900 3.000
A1T H461 C46 C48 109.470 3.000
A1T H462 C46 C48 109.470 3.000
A1T C46 C48 H483 109.470 3.000
A1T C46 C48 H482 109.470 3.000
A1T C46 C48 H481 109.470 3.000
A1T H483 C48 H482 109.470 3.000
A1T H483 C48 H481 109.470 3.000
A1T H482 C48 H481 109.470 3.000
A1T C36 C34 H34 120.000 3.000
A1T C36 C34 C30 120.000 3.000
A1T H34 C34 C30 120.000 3.000
A1T C34 C30 H30 120.000 3.000
A1T C34 C30 C26 120.000 3.000
A1T H30 C30 C26 120.000 3.000
A1T N22 C24 H24 109.470 3.000
A1T N22 C24 C27 105.000 3.000
A1T N22 C24 C28 105.000 3.000
A1T H24 C24 C27 108.340 3.000
A1T H24 C24 C28 108.340 3.000
A1T C27 C24 C28 109.470 3.000
A1T C24 C27 H271 109.470 3.000
A1T C24 C27 H272 109.470 3.000
A1T C24 C27 C31 111.000 3.000
A1T H271 C27 H272 107.900 3.000
A1T H271 C27 C31 109.470 3.000
A1T H272 C27 C31 109.470 3.000
A1T C27 C31 H311 109.470 3.000
A1T C27 C31 H312 109.470 3.000
A1T C27 C31 N35 109.470 3.000
A1T H311 C31 H312 107.900 3.000
A1T H311 C31 N35 109.470 3.000
A1T H312 C31 N35 109.470 3.000
A1T C31 N35 C32 109.470 3.000
A1T C31 N35 C37 109.470 3.000
A1T C32 N35 C37 109.470 3.000
A1T N35 C32 H321 109.470 3.000
A1T N35 C32 H322 109.470 3.000
A1T N35 C32 C28 109.470 3.000
A1T H321 C32 H322 107.900 3.000
A1T H321 C32 C28 109.470 3.000
A1T H322 C32 C28 109.470 3.000
A1T C32 C28 H282 109.470 3.000
A1T C32 C28 H281 109.470 3.000
A1T C32 C28 C24 111.000 3.000
A1T H282 C28 H281 107.900 3.000
A1T H282 C28 C24 109.470 3.000
A1T H281 C28 C24 109.470 3.000
A1T N35 C37 H371 109.470 3.000
A1T N35 C37 H372 109.470 3.000
A1T N35 C37 C39 109.500 3.000
A1T H371 C37 H372 107.900 3.000
A1T H371 C37 C39 109.470 3.000
A1T H372 C37 C39 109.470 3.000
A1T C37 C39 N41 120.000 3.000
A1T C37 C39 C42 120.000 3.000
A1T N41 C39 C42 120.000 3.000
A1T C39 N41 C44 120.000 3.000
A1T N41 C44 H44 120.000 3.000
A1T N41 C44 C47 120.000 3.000
A1T H44 C44 C47 120.000 3.000
A1T C44 C47 H47 120.000 3.000
A1T C44 C47 C45 120.000 3.000
A1T H47 C47 C45 120.000 3.000
A1T C47 C45 H45 120.000 3.000
A1T C47 C45 C42 120.000 3.000
A1T H45 C45 C42 120.000 3.000
A1T C45 C42 H42 120.000 3.000
A1T C45 C42 C39 120.000 3.000
A1T H42 C42 C39 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
A1T CONST_1 O1 C2 N3 C5 180.000 0.000 0
A1T var_1 C2 N3 C6 C10 120.000 20.000 1
A1T var_2 C2 N3 C5 C9 -120.000 20.000 1
A1T var_3 N3 C5 C9 C13 -60.000 20.000 3
A1T var_4 C5 C9 C13 C10 60.000 20.000 3
A1T var_5 C9 C13 C10 C6 -60.000 20.000 3
A1T var_6 C13 C10 C6 N3 60.000 20.000 3
A1T var_7 O1 C2 C4 C8 -90.487 20.000 1
A1T CONST_2 C2 C4 C7 C11 180.000 0.000 0
A1T CONST_3 C4 C7 C11 C14 0.000 0.000 0
A1T CONST_4 C2 C4 C8 C12 180.000 0.000 0
A1T CONST_5 C4 C8 C12 C14 0.000 0.000 0
A1T CONST_6 C8 C12 C14 C15 180.000 0.000 0
A1T CONST_7 C12 C14 C11 C7 0.000 0.000 0
A1T CONST_8 C12 C14 C15 C17 0.000 0.000 0
A1T CONST_9 C14 C15 C16 C18 180.000 0.000 0
A1T CONST_10 C15 C16 C18 C20 0.000 0.000 0
A1T CONST_11 C14 C15 C17 C19 180.000 0.000 0
A1T CONST_12 C15 C17 C19 C20 0.000 0.000 0
A1T CONST_13 C17 C19 C20 C21 180.000 0.000 0
A1T CONST_14 C19 C20 C18 C16 0.000 0.000 0
A1T var_8 C19 C20 C21 N22 -90.027 20.000 2
A1T var_9 C20 C21 N22 C24 -90.065 20.000 1
A1T CONST_15 C21 N22 C23 O25 0.000 0.000 0
A1T var_10 N22 C23 C26 N29 -0.026 20.000 1
A1T CONST_16 C23 C26 C30 C34 180.000 0.000 0
A1T CONST_17 C23 C26 N29 C33 180.000 0.000 0
A1T CONST_18 C26 N29 C33 C36 0.000 0.000 0
A1T CONST_19 N29 C33 C36 C34 0.000 0.000 0
A1T var_11 C33 C36 C38 C40 89.963 20.000 2
A1T var_12 C36 C38 C40 C43 -177.027 20.000 3
A1T var_13 C38 C40 C43 C46 178.981 20.000 3
A1T var_14 C40 C43 C46 C48 -178.431 20.000 3
A1T var_15 C43 C46 C48 H481 60.307 20.000 3
A1T CONST_20 C33 C36 C34 C30 0.000 0.000 0
A1T CONST_21 C36 C34 C30 C26 0.000 0.000 0
A1T var_16 C21 N22 C24 C27 -61.429 20.000 3
A1T var_17 N22 C24 C28 C32 180.000 20.000 3
A1T var_18 N22 C24 C27 C31 180.000 20.000 3
A1T var_19 C24 C27 C31 N35 -60.000 20.000 3
A1T var_20 C27 C31 N35 C37 180.000 20.000 1
A1T var_21 C31 N35 C32 C28 -60.000 20.000 1
A1T var_22 N35 C32 C28 C24 60.000 20.000 3
A1T var_23 C31 N35 C37 C39 176.534 20.000 1
A1T var_24 N35 C37 C39 N41 -44.979 20.000 2
A1T CONST_22 C37 C39 C42 C45 180.000 0.000 0
A1T CONST_23 C37 C39 N41 C44 180.000 0.000 0
A1T CONST_24 C39 N41 C44 C47 0.000 0.000 0
A1T CONST_25 N41 C44 C47 C45 0.000 0.000 0
A1T CONST_26 C44 C47 C45 C42 0.000 0.000 0
A1T CONST_27 C47 C45 C42 C39 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
A1T chir_01 C24 N22 C28 C27 positiv
A1T chir_02 N35 C32 C37 C31 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
A1T plan-1 C23 0.020
A1T plan-1 O25 0.020
A1T plan-1 C26 0.020
A1T plan-1 N22 0.020
A1T plan-2 C26 0.020
A1T plan-2 C23 0.020
A1T plan-2 C30 0.020
A1T plan-2 N29 0.020
A1T plan-2 C34 0.020
A1T plan-2 C36 0.020
A1T plan-2 C33 0.020
A1T plan-2 H30 0.020
A1T plan-2 H34 0.020
A1T plan-2 C38 0.020
A1T plan-2 H33 0.020
A1T plan-3 N22 0.020
A1T plan-3 C23 0.020
A1T plan-3 C24 0.020
A1T plan-3 C21 0.020
A1T plan-4 C39 0.020
A1T plan-4 C37 0.020
A1T plan-4 C42 0.020
A1T plan-4 N41 0.020
A1T plan-4 C45 0.020
A1T plan-4 C47 0.020
A1T plan-4 C44 0.020
A1T plan-4 H42 0.020
A1T plan-4 H45 0.020
A1T plan-4 H47 0.020
A1T plan-4 H44 0.020
A1T plan-5 C20 0.020
A1T plan-5 C21 0.020
A1T plan-5 C18 0.020
A1T plan-5 C19 0.020
A1T plan-5 C16 0.020
A1T plan-5 C17 0.020
A1T plan-5 C15 0.020
A1T plan-5 H18 0.020
A1T plan-5 H16 0.020
A1T plan-5 H19 0.020
A1T plan-5 H17 0.020
A1T plan-5 C14 0.020
A1T plan-6 C14 0.020
A1T plan-6 C15 0.020
A1T plan-6 C11 0.020
A1T plan-6 C12 0.020
A1T plan-6 C7 0.020
A1T plan-6 C8 0.020
A1T plan-6 C4 0.020
A1T plan-6 H11 0.020
A1T plan-6 H7 0.020
A1T plan-6 H12 0.020
A1T plan-6 H8 0.020
A1T plan-6 C2 0.020
A1T plan-7 C2 0.020
A1T plan-7 C4 0.020
A1T plan-7 O1 0.020
A1T plan-7 N3 0.020
A1T plan-8 N3 0.020
A1T plan-8 C2 0.020
A1T plan-8 C6 0.020
A1T plan-8 C5 0.020
# ------------------------------------------------------
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