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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
A85 A85 'N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDRO' non-polymer 116 60 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A85
#
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
A85 O98 O O 0.000 0.000 0.000 0.000
A85 C97 C C 0.000 -0.268 -0.224 -1.165
A85 N99 N N 0.000 0.630 -0.844 -1.955
A85 C3 C CH2 0.000 0.345 -1.032 -3.380
A85 H2 H H 0.000 -0.734 -1.126 -3.525
A85 H3 H H 0.000 0.838 -1.941 -3.733
A85 C8 C CR6 0.000 0.857 0.154 -4.156
A85 N10 N NRD6 0.000 1.449 1.143 -3.517
A85 C14 C CR16 0.000 1.916 2.198 -4.155
A85 H6 H H 0.000 2.402 2.988 -3.597
A85 C15 C CR16 0.000 1.793 2.307 -5.526
A85 H7 H H 0.000 2.177 3.178 -6.044
A85 C13 C CR16 0.000 1.172 1.288 -6.232
A85 H5 H H 0.000 1.060 1.346 -7.307
A85 C12 C CR16 0.000 0.697 0.193 -5.528
A85 H4 H H 0.000 0.206 -0.622 -6.046
A85 C2 C CH3 0.000 1.892 -1.329 -1.391
A85 H11 H H 0.000 2.004 -2.361 -1.607
A85 H10 H H 0.000 2.701 -0.792 -1.815
A85 H1 H H 0.000 1.889 -1.189 -0.341
A85 N81 N NH1 0.000 -1.463 0.148 -1.665
A85 H88 H H 0.000 -1.667 0.006 -2.644
A85 C82 C CH1 0.000 -2.465 0.758 -0.789
A85 H89 H H 0.000 -2.342 0.371 0.233
A85 C85 C CH1 0.000 -2.282 2.277 -0.784
A85 H90 H H 0.000 -3.054 2.738 -0.153
A85 C87 C CH3 0.000 -2.406 2.809 -2.213
A85 H96 H H 0.000 -3.332 2.503 -2.626
A85 H95 H H 0.000 -2.359 3.868 -2.203
A85 H94 H H 0.000 -1.614 2.428 -2.804
A85 C86 C CH3 0.000 -0.898 2.622 -0.230
A85 H93 H H 0.000 -0.810 2.254 0.760
A85 H92 H H 0.000 -0.152 2.178 -0.837
A85 H91 H H 0.000 -0.769 3.674 -0.226
A85 C83 C C 0.000 -3.844 0.420 -1.290
A85 O84 O O 0.000 -3.978 -0.208 -2.319
A85 N50 N NH1 0.000 -4.930 0.817 -0.597
A85 H72 H H 0.000 -4.822 1.400 0.220
A85 C51 C CH1 0.000 -6.267 0.402 -1.031
A85 H73 H H 0.000 -6.274 0.269 -2.122
A85 C52 C CH2 0.000 -6.634 -0.920 -0.353
A85 H74 H H 0.000 -7.655 -1.198 -0.626
A85 H75 H H 0.000 -6.568 -0.804 0.731
A85 C53 C CR6 0.000 -5.681 -1.997 -0.804
A85 C58 C CR16 0.000 -5.976 -2.758 -1.919
A85 H80 H H 0.000 -6.894 -2.584 -2.467
A85 C57 C CR16 0.000 -5.100 -3.743 -2.335
A85 H79 H H 0.000 -5.328 -4.334 -3.213
A85 C56 C CR16 0.000 -3.934 -3.972 -1.631
A85 H78 H H 0.000 -3.249 -4.747 -1.954
A85 C55 C CR16 0.000 -3.641 -3.214 -0.513
A85 H77 H H 0.000 -2.726 -3.393 0.038
A85 C54 C CR16 0.000 -4.515 -2.226 -0.100
A85 H76 H H 0.000 -4.286 -1.632 0.776
A85 C49 C CT 0.000 -7.285 1.475 -0.640
A85 O47 O OH1 0.000 -7.373 1.553 0.784
A85 H68 H H 0.000 -7.653 0.697 1.136
A85 O48 O OH1 0.000 -6.870 2.738 -1.161
A85 H69 H H 0.000 -6.882 2.708 -2.127
A85 C46 C CT 0.000 -8.654 1.111 -1.216
A85 F1 F F 0.000 -9.380 2.281 -1.468
A85 F2 F F 0.000 -8.486 0.402 -2.409
A85 C38 C CH1 0.000 -9.417 0.245 -0.212
A85 H60 H H 0.000 -8.811 -0.635 0.047
A85 C39 C CH2 0.000 -10.740 -0.212 -0.832
A85 H61 H H 0.000 -10.537 -0.793 -1.734
A85 H62 H H 0.000 -11.341 0.662 -1.091
A85 C40 C CR6 0.000 -11.490 -1.064 0.158
A85 C45 C CR16 0.000 -11.299 -2.433 0.174
A85 H67 H H 0.000 -10.613 -2.893 -0.526
A85 C44 C CR16 0.000 -11.984 -3.215 1.085
A85 H66 H H 0.000 -11.828 -4.287 1.103
A85 C43 C CR16 0.000 -12.868 -2.629 1.972
A85 H65 H H 0.000 -13.407 -3.243 2.683
A85 C42 C CR16 0.000 -13.063 -1.262 1.952
A85 H64 H H 0.000 -13.757 -0.804 2.646
A85 C41 C CR16 0.000 -12.374 -0.478 1.044
A85 H63 H H 0.000 -12.527 0.594 1.028
A85 N37 N NH1 0.000 -9.688 1.024 0.998
A85 H59 H H 0.000 -9.928 2.003 0.925
A85 C23 C C 0.000 -9.617 0.437 2.209
A85 O24 O O 0.000 -9.207 -0.700 2.307
A85 C22 C CH1 0.000 -10.046 1.192 3.440
A85 H29 H H 0.000 -10.952 1.773 3.217
A85 C25 C CH1 0.000 -8.927 2.141 3.872
A85 H30 H H 0.000 -9.195 2.612 4.827
A85 C27 C CH3 0.000 -8.734 3.222 2.806
A85 H36 H H 0.000 -9.643 3.749 2.668
A85 H35 H H 0.000 -7.980 3.897 3.118
A85 H34 H H 0.000 -8.447 2.771 1.891
A85 C26 C CH3 0.000 -7.627 1.353 4.039
A85 H33 H H 0.000 -7.758 0.604 4.776
A85 H32 H H 0.000 -7.367 0.898 3.118
A85 H31 H H 0.000 -6.850 2.009 4.338
A85 N21 N NH1 0.000 -10.328 0.245 4.520
A85 H28 H H 0.000 -9.832 -0.634 4.564
A85 C1 C C 0.000 -11.251 0.545 5.456
A85 O2 O O 0.000 -11.914 1.558 5.353
A85 N3 N N 0.000 -11.437 -0.280 6.507
A85 C4 C CH3 0.000 -12.505 -0.005 7.472
A85 H14 H H 0.000 -13.228 -0.779 7.432
A85 H13 H H 0.000 -12.097 0.045 8.449
A85 H12 H H 0.000 -12.967 0.920 7.237
A85 C5 C CH2 0.000 -10.573 -1.448 6.684
A85 H15 H H 0.000 -10.239 -1.803 5.707
A85 H16 H H 0.000 -11.132 -2.240 7.187
A85 C6 C CR6 0.000 -9.377 -1.067 7.517
A85 N8 N NRD6 0.000 -9.253 0.171 7.951
A85 C10 C CR16 0.000 -8.225 0.548 8.687
A85 H19 H H 0.000 -8.161 1.572 9.032
A85 C11 C CR16 0.000 -7.229 -0.348 9.023
A85 H20 H H 0.000 -6.386 -0.031 9.625
A85 C9 C CR16 0.000 -7.323 -1.659 8.581
A85 H18 H H 0.000 -6.558 -2.384 8.829
A85 C7 C CR16 0.000 -8.420 -2.020 7.814
A85 H17 H H 0.000 -8.526 -3.035 7.451
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
A85 O98 n/a C97 START
A85 C97 O98 N81 .
A85 N99 C97 C2 .
A85 C3 N99 C8 .
A85 H2 C3 . .
A85 H3 C3 . .
A85 C8 C3 N10 .
A85 N10 C8 C14 .
A85 C14 N10 C15 .
A85 H6 C14 . .
A85 C15 C14 C13 .
A85 H7 C15 . .
A85 C13 C15 C12 .
A85 H5 C13 . .
A85 C12 C13 H4 .
A85 H4 C12 . .
A85 C2 N99 H1 .
A85 H11 C2 . .
A85 H10 C2 . .
A85 H1 C2 . .
A85 N81 C97 C82 .
A85 H88 N81 . .
A85 C82 N81 C83 .
A85 H89 C82 . .
A85 C85 C82 C86 .
A85 H90 C85 . .
A85 C87 C85 H94 .
A85 H96 C87 . .
A85 H95 C87 . .
A85 H94 C87 . .
A85 C86 C85 H91 .
A85 H93 C86 . .
A85 H92 C86 . .
A85 H91 C86 . .
A85 C83 C82 N50 .
A85 O84 C83 . .
A85 N50 C83 C51 .
A85 H72 N50 . .
A85 C51 N50 C49 .
A85 H73 C51 . .
A85 C52 C51 C53 .
A85 H74 C52 . .
A85 H75 C52 . .
A85 C53 C52 C58 .
A85 C58 C53 C57 .
A85 H80 C58 . .
A85 C57 C58 C56 .
A85 H79 C57 . .
A85 C56 C57 C55 .
A85 H78 C56 . .
A85 C55 C56 C54 .
A85 H77 C55 . .
A85 C54 C55 H76 .
A85 H76 C54 . .
A85 C49 C51 C46 .
A85 O47 C49 H68 .
A85 H68 O47 . .
A85 O48 C49 H69 .
A85 H69 O48 . .
A85 C46 C49 C38 .
A85 F1 C46 . .
A85 F2 C46 . .
A85 C38 C46 N37 .
A85 H60 C38 . .
A85 C39 C38 C40 .
A85 H61 C39 . .
A85 H62 C39 . .
A85 C40 C39 C45 .
A85 C45 C40 C44 .
A85 H67 C45 . .
A85 C44 C45 C43 .
A85 H66 C44 . .
A85 C43 C44 C42 .
A85 H65 C43 . .
A85 C42 C43 C41 .
A85 H64 C42 . .
A85 C41 C42 H63 .
A85 H63 C41 . .
A85 N37 C38 C23 .
A85 H59 N37 . .
A85 C23 N37 C22 .
A85 O24 C23 . .
A85 C22 C23 N21 .
A85 H29 C22 . .
A85 C25 C22 C26 .
A85 H30 C25 . .
A85 C27 C25 H34 .
A85 H36 C27 . .
A85 H35 C27 . .
A85 H34 C27 . .
A85 C26 C25 H31 .
A85 H33 C26 . .
A85 H32 C26 . .
A85 H31 C26 . .
A85 N21 C22 C1 .
A85 H28 N21 . .
A85 C1 N21 N3 .
A85 O2 C1 . .
A85 N3 C1 C5 .
A85 C4 N3 H12 .
A85 H14 C4 . .
A85 H13 C4 . .
A85 H12 C4 . .
A85 C5 N3 C6 .
A85 H15 C5 . .
A85 H16 C5 . .
A85 C6 C5 N8 .
A85 N8 C6 C10 .
A85 C10 N8 C11 .
A85 H19 C10 . .
A85 C11 C10 C9 .
A85 H20 C11 . .
A85 C9 C11 C7 .
A85 H18 C9 . .
A85 C7 C9 H17 .
A85 H17 C7 . END
A85 C6 C7 . ADD
A85 C40 C41 . ADD
A85 C53 C54 . ADD
A85 C8 C12 . 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
A85 O2 C1 double 1.220 0.020
A85 N3 C1 single 1.330 0.020
A85 C1 N21 single 1.330 0.020
A85 C4 N3 single 1.455 0.020
A85 C5 N3 single 1.455 0.020
A85 H12 C4 single 1.059 0.020
A85 H13 C4 single 1.059 0.020
A85 H14 C4 single 1.059 0.020
A85 C6 C5 single 1.511 0.020
A85 H15 C5 single 1.092 0.020
A85 H16 C5 single 1.092 0.020
A85 C6 C7 single 1.390 0.020
A85 N8 C6 double 1.350 0.020
A85 C7 C9 double 1.390 0.020
A85 H17 C7 single 1.083 0.020
A85 C10 N8 single 1.337 0.020
A85 C9 C11 single 1.390 0.020
A85 H18 C9 single 1.083 0.020
A85 C11 C10 double 1.390 0.020
A85 H19 C10 single 1.083 0.020
A85 H20 C11 single 1.083 0.020
A85 N21 C22 single 1.450 0.020
A85 H28 N21 single 1.010 0.020
A85 C22 C23 single 1.500 0.020
A85 C25 C22 single 1.524 0.020
A85 H29 C22 single 1.099 0.020
A85 O24 C23 double 1.220 0.020
A85 C23 N37 single 1.330 0.020
A85 C26 C25 single 1.524 0.020
A85 C27 C25 single 1.524 0.020
A85 H30 C25 single 1.099 0.020
A85 H31 C26 single 1.059 0.020
A85 H32 C26 single 1.059 0.020
A85 H33 C26 single 1.059 0.020
A85 H34 C27 single 1.059 0.020
A85 H35 C27 single 1.059 0.020
A85 H36 C27 single 1.059 0.020
A85 N37 C38 single 1.450 0.020
A85 H59 N37 single 1.010 0.020
A85 C39 C38 single 1.524 0.020
A85 C38 C46 single 1.524 0.020
A85 H60 C38 single 1.099 0.020
A85 C40 C39 single 1.511 0.020
A85 H61 C39 single 1.092 0.020
A85 H62 C39 single 1.092 0.020
A85 C40 C41 double 1.390 0.020
A85 C45 C40 single 1.390 0.020
A85 C41 C42 single 1.390 0.020
A85 H63 C41 single 1.083 0.020
A85 C42 C43 double 1.390 0.020
A85 H64 C42 single 1.083 0.020
A85 C43 C44 single 1.390 0.020
A85 H65 C43 single 1.083 0.020
A85 C44 C45 double 1.390 0.020
A85 H66 C44 single 1.083 0.020
A85 H67 C45 single 1.083 0.020
A85 F1 C46 single 1.320 0.020
A85 F2 C46 single 1.320 0.020
A85 C46 C49 single 1.524 0.020
A85 O47 C49 single 1.432 0.020
A85 O48 C49 single 1.432 0.020
A85 C49 C51 single 1.524 0.020
A85 H68 O47 single 0.967 0.020
A85 H69 O48 single 0.967 0.020
A85 C51 N50 single 1.450 0.020
A85 N50 C83 single 1.330 0.020
A85 H72 N50 single 1.010 0.020
A85 C52 C51 single 1.524 0.020
A85 H73 C51 single 1.099 0.020
A85 C53 C52 single 1.511 0.020
A85 H74 C52 single 1.092 0.020
A85 H75 C52 single 1.092 0.020
A85 C53 C54 double 1.390 0.020
A85 C58 C53 single 1.390 0.020
A85 C54 C55 single 1.390 0.020
A85 H76 C54 single 1.083 0.020
A85 C55 C56 double 1.390 0.020
A85 H77 C55 single 1.083 0.020
A85 C56 C57 single 1.390 0.020
A85 H78 C56 single 1.083 0.020
A85 C57 C58 double 1.390 0.020
A85 H79 C57 single 1.083 0.020
A85 H80 C58 single 1.083 0.020
A85 C82 N81 single 1.450 0.020
A85 N81 C97 single 1.330 0.020
A85 H88 N81 single 1.010 0.020
A85 C83 C82 single 1.500 0.020
A85 C85 C82 single 1.524 0.020
A85 H89 C82 single 1.099 0.020
A85 O84 C83 double 1.220 0.020
A85 C86 C85 single 1.524 0.020
A85 C87 C85 single 1.524 0.020
A85 H90 C85 single 1.099 0.020
A85 H91 C86 single 1.059 0.020
A85 H92 C86 single 1.059 0.020
A85 H93 C86 single 1.059 0.020
A85 H94 C87 single 1.059 0.020
A85 H95 C87 single 1.059 0.020
A85 H96 C87 single 1.059 0.020
A85 C97 O98 double 1.220 0.020
A85 N99 C97 single 1.330 0.020
A85 C2 N99 single 1.455 0.020
A85 C3 N99 single 1.455 0.020
A85 H1 C2 single 1.059 0.020
A85 H10 C2 single 1.059 0.020
A85 H11 C2 single 1.059 0.020
A85 C8 C3 single 1.511 0.020
A85 H2 C3 single 1.092 0.020
A85 H3 C3 single 1.092 0.020
A85 C8 C12 single 1.390 0.020
A85 N10 C8 double 1.350 0.020
A85 C12 C13 double 1.390 0.020
A85 H4 C12 single 1.083 0.020
A85 C14 N10 single 1.337 0.020
A85 C13 C15 single 1.390 0.020
A85 H5 C13 single 1.083 0.020
A85 C15 C14 double 1.390 0.020
A85 H6 C14 single 1.083 0.020
A85 H7 C15 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
A85 O98 C97 N99 123.000 3.000
A85 O98 C97 N81 123.000 3.000
A85 N99 C97 N81 120.000 3.000
A85 C97 N99 C3 127.000 3.000
A85 C97 N99 C2 127.000 3.000
A85 C3 N99 C2 120.000 3.000
A85 N99 C3 H2 109.470 3.000
A85 N99 C3 H3 109.470 3.000
A85 N99 C3 C8 109.470 3.000
A85 H2 C3 H3 107.900 3.000
A85 H2 C3 C8 109.470 3.000
A85 H3 C3 C8 109.470 3.000
A85 C3 C8 N10 120.000 3.000
A85 C3 C8 C12 120.000 3.000
A85 N10 C8 C12 120.000 3.000
A85 C8 N10 C14 120.000 3.000
A85 N10 C14 H6 120.000 3.000
A85 N10 C14 C15 120.000 3.000
A85 H6 C14 C15 120.000 3.000
A85 C14 C15 H7 120.000 3.000
A85 C14 C15 C13 120.000 3.000
A85 H7 C15 C13 120.000 3.000
A85 C15 C13 H5 120.000 3.000
A85 C15 C13 C12 120.000 3.000
A85 H5 C13 C12 120.000 3.000
A85 C13 C12 H4 120.000 3.000
A85 C13 C12 C8 120.000 3.000
A85 H4 C12 C8 120.000 3.000
A85 N99 C2 H11 109.470 3.000
A85 N99 C2 H10 109.470 3.000
A85 N99 C2 H1 109.470 3.000
A85 H11 C2 H10 109.470 3.000
A85 H11 C2 H1 109.470 3.000
A85 H10 C2 H1 109.470 3.000
A85 C97 N81 H88 120.000 3.000
A85 C97 N81 C82 121.500 3.000
A85 H88 N81 C82 118.500 3.000
A85 N81 C82 H89 108.550 3.000
A85 N81 C82 C85 110.000 3.000
A85 N81 C82 C83 111.600 3.000
A85 H89 C82 C85 108.340 3.000
A85 H89 C82 C83 108.810 3.000
A85 C85 C82 C83 109.470 3.000
A85 C82 C85 H90 108.340 3.000
A85 C82 C85 C87 111.000 3.000
A85 C82 C85 C86 111.000 3.000
A85 H90 C85 C87 108.340 3.000
A85 H90 C85 C86 108.340 3.000
A85 C87 C85 C86 111.000 3.000
A85 C85 C87 H96 109.470 3.000
A85 C85 C87 H95 109.470 3.000
A85 C85 C87 H94 109.470 3.000
A85 H96 C87 H95 109.470 3.000
A85 H96 C87 H94 109.470 3.000
A85 H95 C87 H94 109.470 3.000
A85 C85 C86 H93 109.470 3.000
A85 C85 C86 H92 109.470 3.000
A85 C85 C86 H91 109.470 3.000
A85 H93 C86 H92 109.470 3.000
A85 H93 C86 H91 109.470 3.000
A85 H92 C86 H91 109.470 3.000
A85 C82 C83 O84 120.500 3.000
A85 C82 C83 N50 116.500 3.000
A85 O84 C83 N50 123.000 3.000
A85 C83 N50 H72 120.000 3.000
A85 C83 N50 C51 121.500 3.000
A85 H72 N50 C51 118.500 3.000
A85 N50 C51 H73 108.550 3.000
A85 N50 C51 C52 110.000 3.000
A85 N50 C51 C49 110.000 3.000
A85 H73 C51 C52 108.340 3.000
A85 H73 C51 C49 108.340 3.000
A85 C52 C51 C49 111.000 3.000
A85 C51 C52 H74 109.470 3.000
A85 C51 C52 H75 109.470 3.000
A85 C51 C52 C53 109.470 3.000
A85 H74 C52 H75 107.900 3.000
A85 H74 C52 C53 109.470 3.000
A85 H75 C52 C53 109.470 3.000
A85 C52 C53 C58 120.000 3.000
A85 C52 C53 C54 120.000 3.000
A85 C58 C53 C54 120.000 3.000
A85 C53 C58 H80 120.000 3.000
A85 C53 C58 C57 120.000 3.000
A85 H80 C58 C57 120.000 3.000
A85 C58 C57 H79 120.000 3.000
A85 C58 C57 C56 120.000 3.000
A85 H79 C57 C56 120.000 3.000
A85 C57 C56 H78 120.000 3.000
A85 C57 C56 C55 120.000 3.000
A85 H78 C56 C55 120.000 3.000
A85 C56 C55 H77 120.000 3.000
A85 C56 C55 C54 120.000 3.000
A85 H77 C55 C54 120.000 3.000
A85 C55 C54 H76 120.000 3.000
A85 C55 C54 C53 120.000 3.000
A85 H76 C54 C53 120.000 3.000
A85 C51 C49 O47 109.470 3.000
A85 C51 C49 O48 109.470 3.000
A85 C51 C49 C46 111.000 3.000
A85 O47 C49 O48 109.470 3.000
A85 O47 C49 C46 109.470 3.000
A85 O48 C49 C46 109.470 3.000
A85 C49 O47 H68 109.470 3.000
A85 C49 O48 H69 109.470 3.000
A85 C49 C46 F1 109.470 3.000
A85 C49 C46 F2 109.470 3.000
A85 C49 C46 C38 111.000 3.000
A85 F1 C46 F2 109.470 3.000
A85 F1 C46 C38 109.470 3.000
A85 F2 C46 C38 109.470 3.000
A85 C46 C38 H60 108.340 3.000
A85 C46 C38 C39 111.000 3.000
A85 C46 C38 N37 110.000 3.000
A85 H60 C38 C39 108.340 3.000
A85 H60 C38 N37 108.550 3.000
A85 C39 C38 N37 110.000 3.000
A85 C38 C39 H61 109.470 3.000
A85 C38 C39 H62 109.470 3.000
A85 C38 C39 C40 109.470 3.000
A85 H61 C39 H62 107.900 3.000
A85 H61 C39 C40 109.470 3.000
A85 H62 C39 C40 109.470 3.000
A85 C39 C40 C45 120.000 3.000
A85 C39 C40 C41 120.000 3.000
A85 C45 C40 C41 120.000 3.000
A85 C40 C45 H67 120.000 3.000
A85 C40 C45 C44 120.000 3.000
A85 H67 C45 C44 120.000 3.000
A85 C45 C44 H66 120.000 3.000
A85 C45 C44 C43 120.000 3.000
A85 H66 C44 C43 120.000 3.000
A85 C44 C43 H65 120.000 3.000
A85 C44 C43 C42 120.000 3.000
A85 H65 C43 C42 120.000 3.000
A85 C43 C42 H64 120.000 3.000
A85 C43 C42 C41 120.000 3.000
A85 H64 C42 C41 120.000 3.000
A85 C42 C41 H63 120.000 3.000
A85 C42 C41 C40 120.000 3.000
A85 H63 C41 C40 120.000 3.000
A85 C38 N37 H59 118.500 3.000
A85 C38 N37 C23 121.500 3.000
A85 H59 N37 C23 120.000 3.000
A85 N37 C23 O24 123.000 3.000
A85 N37 C23 C22 116.500 3.000
A85 O24 C23 C22 120.500 3.000
A85 C23 C22 H29 108.810 3.000
A85 C23 C22 C25 109.470 3.000
A85 C23 C22 N21 111.600 3.000
A85 H29 C22 C25 108.340 3.000
A85 H29 C22 N21 108.550 3.000
A85 C25 C22 N21 110.000 3.000
A85 C22 C25 H30 108.340 3.000
A85 C22 C25 C27 111.000 3.000
A85 C22 C25 C26 111.000 3.000
A85 H30 C25 C27 108.340 3.000
A85 H30 C25 C26 108.340 3.000
A85 C27 C25 C26 111.000 3.000
A85 C25 C27 H36 109.470 3.000
A85 C25 C27 H35 109.470 3.000
A85 C25 C27 H34 109.470 3.000
A85 H36 C27 H35 109.470 3.000
A85 H36 C27 H34 109.470 3.000
A85 H35 C27 H34 109.470 3.000
A85 C25 C26 H33 109.470 3.000
A85 C25 C26 H32 109.470 3.000
A85 C25 C26 H31 109.470 3.000
A85 H33 C26 H32 109.470 3.000
A85 H33 C26 H31 109.470 3.000
A85 H32 C26 H31 109.470 3.000
A85 C22 N21 H28 118.500 3.000
A85 C22 N21 C1 121.500 3.000
A85 H28 N21 C1 120.000 3.000
A85 N21 C1 O2 123.000 3.000
A85 N21 C1 N3 120.000 3.000
A85 O2 C1 N3 123.000 3.000
A85 C1 N3 C4 127.000 3.000
A85 C1 N3 C5 127.000 3.000
A85 C4 N3 C5 120.000 3.000
A85 N3 C4 H14 109.470 3.000
A85 N3 C4 H13 109.470 3.000
A85 N3 C4 H12 109.470 3.000
A85 H14 C4 H13 109.470 3.000
A85 H14 C4 H12 109.470 3.000
A85 H13 C4 H12 109.470 3.000
A85 N3 C5 H15 109.470 3.000
A85 N3 C5 H16 109.470 3.000
A85 N3 C5 C6 109.470 3.000
A85 H15 C5 H16 107.900 3.000
A85 H15 C5 C6 109.470 3.000
A85 H16 C5 C6 109.470 3.000
A85 C5 C6 N8 120.000 3.000
A85 C5 C6 C7 120.000 3.000
A85 N8 C6 C7 120.000 3.000
A85 C6 N8 C10 120.000 3.000
A85 N8 C10 H19 120.000 3.000
A85 N8 C10 C11 120.000 3.000
A85 H19 C10 C11 120.000 3.000
A85 C10 C11 H20 120.000 3.000
A85 C10 C11 C9 120.000 3.000
A85 H20 C11 C9 120.000 3.000
A85 C11 C9 H18 120.000 3.000
A85 C11 C9 C7 120.000 3.000
A85 H18 C9 C7 120.000 3.000
A85 C9 C7 H17 120.000 3.000
A85 C9 C7 C6 120.000 3.000
A85 H17 C7 C6 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
A85 CONST_1 O98 C97 N99 C2 0.000 0.000 0
A85 var_1 C97 N99 C3 C8 90.006 20.000 1
A85 var_2 N99 C3 C8 N10 -0.249 20.000 2
A85 CONST_2 C3 C8 C12 C13 180.000 0.000 0
A85 CONST_3 C3 C8 N10 C14 180.000 0.000 0
A85 CONST_4 C8 N10 C14 C15 0.000 0.000 0
A85 CONST_5 N10 C14 C15 C13 0.000 0.000 0
A85 CONST_6 C14 C15 C13 C12 0.000 0.000 0
A85 CONST_7 C15 C13 C12 C8 0.000 0.000 0
A85 var_3 C97 N99 C2 H1 5.186 20.000 1
A85 CONST_8 O98 C97 N81 C82 0.000 0.000 0
A85 var_4 C97 N81 C82 C83 -149.954 20.000 3
A85 var_5 N81 C82 C85 C86 -61.852 20.000 3
A85 var_6 C82 C85 C87 H94 -64.622 20.000 3
A85 var_7 C82 C85 C86 H91 179.979 20.000 3
A85 var_8 N81 C82 C83 N50 176.485 20.000 3
A85 CONST_9 C82 C83 N50 C51 180.000 0.000 0
A85 var_9 C83 N50 C51 C49 -150.024 20.000 3
A85 var_10 N50 C51 C52 C53 -63.486 20.000 3
A85 var_11 C51 C52 C53 C58 -90.251 20.000 2
A85 CONST_10 C52 C53 C54 C55 180.000 0.000 0
A85 CONST_11 C52 C53 C58 C57 180.000 0.000 0
A85 CONST_12 C53 C58 C57 C56 0.000 0.000 0
A85 CONST_13 C58 C57 C56 C55 0.000 0.000 0
A85 CONST_14 C57 C56 C55 C54 0.000 0.000 0
A85 CONST_15 C56 C55 C54 C53 0.000 0.000 0
A85 var_12 N50 C51 C49 C46 174.263 20.000 1
A85 var_13 C51 C49 O47 H68 -59.944 20.000 1
A85 var_14 C51 C49 O48 H69 64.700 20.000 1
A85 var_15 C51 C49 C46 C38 89.429 20.000 1
A85 var_16 C49 C46 C38 N37 64.432 20.000 1
A85 var_17 C46 C38 C39 C40 -179.975 20.000 3
A85 var_18 C38 C39 C40 C45 -90.354 20.000 2
A85 CONST_16 C39 C40 C41 C42 180.000 0.000 0
A85 CONST_17 C39 C40 C45 C44 180.000 0.000 0
A85 CONST_18 C40 C45 C44 C43 0.000 0.000 0
A85 CONST_19 C45 C44 C43 C42 0.000 0.000 0
A85 CONST_20 C44 C43 C42 C41 0.000 0.000 0
A85 CONST_21 C43 C42 C41 C40 0.000 0.000 0
A85 var_19 C46 C38 N37 C23 -142.039 20.000 3
A85 CONST_22 C38 N37 C23 C22 180.000 0.000 0
A85 var_20 N37 C23 C22 N21 160.181 20.000 3
A85 var_21 C23 C22 C25 C26 -54.035 20.000 3
A85 var_22 C22 C25 C27 H34 -61.730 20.000 3
A85 var_23 C22 C25 C26 H31 -179.979 20.000 3
A85 var_24 C23 C22 N21 C1 -149.978 20.000 3
A85 CONST_23 C22 N21 C1 N3 180.000 0.000 0
A85 CONST_24 N21 C1 N3 C5 0.000 0.000 0
A85 var_25 C1 N3 C4 H12 -5.051 20.000 1
A85 var_26 C1 N3 C5 C6 90.006 20.000 1
A85 var_27 N3 C5 C6 N8 -0.285 20.000 2
A85 CONST_25 C5 C6 C7 C9 180.000 0.000 0
A85 CONST_26 C5 C6 N8 C10 180.000 0.000 0
A85 CONST_27 C6 N8 C10 C11 0.000 0.000 0
A85 CONST_28 N8 C10 C11 C9 0.000 0.000 0
A85 CONST_29 C10 C11 C9 C7 0.000 0.000 0
A85 CONST_30 C11 C9 C7 C6 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
A85 chir_01 C22 N21 C23 C25 positiv
A85 chir_02 C25 C22 C26 C27 negativ
A85 chir_03 C38 N37 C39 C46 negativ
A85 chir_04 C46 C38 F1 F2 positiv
A85 chir_05 C49 C46 O47 O48 positiv
A85 chir_06 C51 C49 N50 C52 negativ
A85 chir_07 C82 N81 C83 C85 positiv
A85 chir_08 C85 C82 C86 C87 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
A85 plan-1 C1 0.020
A85 plan-1 O2 0.020
A85 plan-1 N3 0.020
A85 plan-1 N21 0.020
A85 plan-1 H28 0.020
A85 plan-2 N3 0.020
A85 plan-2 C1 0.020
A85 plan-2 C4 0.020
A85 plan-2 C5 0.020
A85 plan-3 C6 0.020
A85 plan-3 C5 0.020
A85 plan-3 C7 0.020
A85 plan-3 N8 0.020
A85 plan-3 C9 0.020
A85 plan-3 C10 0.020
A85 plan-3 C11 0.020
A85 plan-3 H17 0.020
A85 plan-3 H18 0.020
A85 plan-3 H19 0.020
A85 plan-3 H20 0.020
A85 plan-4 N21 0.020
A85 plan-4 C1 0.020
A85 plan-4 C22 0.020
A85 plan-4 H28 0.020
A85 plan-5 C23 0.020
A85 plan-5 C22 0.020
A85 plan-5 O24 0.020
A85 plan-5 N37 0.020
A85 plan-5 H59 0.020
A85 plan-6 N37 0.020
A85 plan-6 C23 0.020
A85 plan-6 C38 0.020
A85 plan-6 H59 0.020
A85 plan-7 C40 0.020
A85 plan-7 C39 0.020
A85 plan-7 C41 0.020
A85 plan-7 C45 0.020
A85 plan-7 C42 0.020
A85 plan-7 C43 0.020
A85 plan-7 C44 0.020
A85 plan-7 H63 0.020
A85 plan-7 H64 0.020
A85 plan-7 H65 0.020
A85 plan-7 H66 0.020
A85 plan-7 H67 0.020
A85 plan-8 N50 0.020
A85 plan-8 C51 0.020
A85 plan-8 C83 0.020
A85 plan-8 H72 0.020
A85 plan-9 C53 0.020
A85 plan-9 C52 0.020
A85 plan-9 C54 0.020
A85 plan-9 C58 0.020
A85 plan-9 C55 0.020
A85 plan-9 C56 0.020
A85 plan-9 C57 0.020
A85 plan-9 H76 0.020
A85 plan-9 H77 0.020
A85 plan-9 H78 0.020
A85 plan-9 H79 0.020
A85 plan-9 H80 0.020
A85 plan-10 N81 0.020
A85 plan-10 C82 0.020
A85 plan-10 C97 0.020
A85 plan-10 H88 0.020
A85 plan-11 C83 0.020
A85 plan-11 N50 0.020
A85 plan-11 C82 0.020
A85 plan-11 O84 0.020
A85 plan-11 H72 0.020
A85 plan-12 C97 0.020
A85 plan-12 N81 0.020
A85 plan-12 O98 0.020
A85 plan-12 N99 0.020
A85 plan-12 H88 0.020
A85 plan-13 N99 0.020
A85 plan-13 C97 0.020
A85 plan-13 C2 0.020
A85 plan-13 C3 0.020
A85 plan-14 C8 0.020
A85 plan-14 C3 0.020
A85 plan-14 C12 0.020
A85 plan-14 N10 0.020
A85 plan-14 C13 0.020
A85 plan-14 C14 0.020
A85 plan-14 C15 0.020
A85 plan-14 H4 0.020
A85 plan-14 H5 0.020
A85 plan-14 H6 0.020
A85 plan-14 H7 0.020
# ------------------------------------------------------
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