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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
C35 C35 'N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1' non-polymer 106 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C35
#
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
C35 F1 F F 0.000 0.000 0.000 0.000
C35 C1 C CR6 0.000 -0.340 0.225 1.288
C35 C4 C CR16 0.000 -1.046 1.366 1.630
C35 HC H H 0.000 -1.327 2.078 0.864
C35 C5 C CR16 0.000 -1.393 1.596 2.947
C35 H5 H H 0.000 -1.944 2.489 3.214
C35 C2 C CR16 0.000 0.018 -0.685 2.268
C35 HD H H 0.000 0.567 -1.580 2.001
C35 C3 C CR16 0.000 -0.325 -0.452 3.585
C35 HB H H 0.000 -0.039 -1.160 4.353
C35 C6 C CR6 0.000 -1.035 0.686 3.925
C35 C7 C CH2 0.000 -1.414 0.937 5.362
C35 H7C1 H H 0.000 -1.457 2.012 5.544
C35 H7C2 H H 0.000 -0.667 0.487 6.019
C35 C8 C CH1 0.000 -2.783 0.315 5.644
C35 HA H H 0.000 -2.764 -0.750 5.375
C35 C9 C C 0.000 -3.108 0.457 7.109
C35 N1 N NH2 0.000 -2.301 -0.097 8.035
C35 H1N2 H H 0.000 -2.514 -0.004 9.021
C35 H1N1 H H 0.000 -1.474 -0.611 7.752
C35 O1 O O 0.000 -4.094 1.072 7.454
C35 N2 N NH1 0.000 -3.804 1.000 4.848
C35 H2 H H 0.000 -3.652 1.951 4.541
C35 C10 C C 0.000 -4.947 0.363 4.525
C35 O2 O O 0.000 -5.172 -0.742 4.972
C35 C11 C CH1 0.000 -5.945 1.022 3.609
C35 H11 H H 0.000 -5.412 1.533 2.794
C35 C12 C CH1 0.000 -6.766 2.044 4.399
C35 H12 H H 0.000 -7.561 2.450 3.757
C35 C13 C CH2 0.000 -5.855 3.180 4.865
C35 H131 H H 0.000 -5.001 2.764 5.404
C35 H132 H H 0.000 -6.413 3.845 5.528
C35 C14 C CH3 0.000 -5.359 3.967 3.650
C35 H143 H H 0.000 -4.742 3.347 3.051
C35 H142 H H 0.000 -6.187 4.296 3.076
C35 H141 H H 0.000 -4.800 4.808 3.973
C35 C15 C CH3 0.000 -7.394 1.361 5.617
C35 H153 H H 0.000 -7.897 2.082 6.208
C35 H152 H H 0.000 -8.085 0.625 5.294
C35 H151 H H 0.000 -6.634 0.900 6.195
C35 N3 N NH1 0.000 -6.839 0.007 3.046
C35 H3 H H 0.000 -7.032 -0.838 3.564
C35 C16 C C 0.000 -7.404 0.201 1.839
C35 O3 O O 0.000 -7.104 1.173 1.178
C35 C17 C CH1 0.000 -8.409 -0.790 1.309
C35 H17 H H 0.000 -9.081 -1.100 2.122
C35 C18 C CH2 0.000 -7.676 -2.014 0.758
C35 H181 H H 0.000 -6.999 -1.703 -0.041
C35 H182 H H 0.000 -8.404 -2.725 0.361
C35 C19 C CH1 0.000 -6.873 -2.677 1.879
C35 H19 H H 0.000 -6.215 -1.932 2.348
C35 C21 C CH3 0.000 -6.027 -3.811 1.300
C35 H213 H H 0.000 -5.470 -4.270 2.077
C35 H212 H H 0.000 -6.660 -4.531 0.848
C35 H211 H H 0.000 -5.361 -3.421 0.574
C35 C20 C CH3 0.000 -7.833 -3.241 2.929
C35 H203 H H 0.000 -8.466 -2.469 3.283
C35 H202 H H 0.000 -8.422 -4.008 2.495
C35 H201 H H 0.000 -7.278 -3.640 3.739
C35 N4 N NH1 0.000 -9.192 -0.166 0.239
C35 H4 H H 0.000 -8.785 0.568 -0.323
C35 C22 C C 0.000 -10.455 -0.574 0.004
C35 O4 O O 0.000 -10.913 -1.515 0.616
C35 C23 C CH1 0.000 -11.299 0.142 -1.019
C35 H23 H H 0.000 -10.813 0.080 -2.003
C35 C24 C CH2 0.000 -11.452 1.610 -0.617
C35 H241 H H 0.000 -10.464 2.054 -0.479
C35 H242 H H 0.000 -12.013 1.674 0.318
C35 C25 C CH2 0.000 -12.202 2.365 -1.716
C35 H251 H H 0.000 -13.190 1.920 -1.854
C35 H252 H H 0.000 -11.641 2.299 -2.651
C35 C26 C CH2 0.000 -12.355 3.833 -1.314
C35 H261 H H 0.000 -11.367 4.277 -1.176
C35 H262 H H 0.000 -12.915 3.898 -0.379
C35 N5 N N 0.000 -13.074 4.555 -2.367
C35 C27 C C 0.000 -14.223 5.114 -2.107
C35 N7 N NH2 0.000 -14.959 5.676 -3.122
C35 H7N2 H H 0.000 -15.858 6.116 -2.932
C35 H7N1 H H 0.000 -14.620 5.661 -4.082
C35 N6 N NH2 0.000 -14.697 5.142 -0.817
C35 H6N2 H H 0.000 -15.592 5.575 -0.600
C35 H6N1 H H 0.000 -14.161 4.729 -0.056
C35 N8 N NH1 0.000 -12.621 -0.486 -1.086
C35 H8 H H 0.000 -12.981 -0.991 -0.290
C35 C28 C C 0.000 -13.356 -0.389 -2.212
C35 O5 O O 0.000 -12.923 0.220 -3.171
C35 C29 C CR5 0.000 -14.690 -1.022 -2.281
C35 N9 N NRD5 0.000 -15.503 -1.001 -3.315
C35 N11 N NRD5 0.000 -15.286 -1.719 -1.297
C35 C30 C CR5 0.000 -16.451 -2.109 -1.747
C35 C31 C CH3 0.000 -17.473 -2.919 -0.991
C35 H313 H H 0.000 -17.396 -2.708 0.044
C35 H312 H H 0.000 -18.444 -2.668 -1.331
C35 H311 H H 0.000 -17.298 -3.951 -1.155
C35 N10 N NR5 0.000 -16.572 -1.656 -3.012
C35 C32 C CR6 0.000 -17.674 -1.858 -3.853
C35 C37 C CR16 0.000 -18.061 -0.864 -4.744
C35 H37 H H 0.000 -17.512 0.068 -4.788
C35 C33 C CR16 0.000 -18.381 -3.051 -3.799
C35 H33 H H 0.000 -18.081 -3.828 -3.106
C35 C34 C CR16 0.000 -19.468 -3.249 -4.629
C35 H34 H H 0.000 -20.020 -4.179 -4.586
C35 C35 C CR6 0.000 -19.851 -2.257 -5.515
C35 CL CL CL 0.000 -21.216 -2.507 -6.558
C35 C36 C CR16 0.000 -19.148 -1.066 -5.572
C35 H36 H H 0.000 -19.451 -0.292 -6.266
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
C35 F1 n/a C1 START
C35 C1 F1 C2 .
C35 C4 C1 C5 .
C35 HC C4 . .
C35 C5 C4 H5 .
C35 H5 C5 . .
C35 C2 C1 C3 .
C35 HD C2 . .
C35 C3 C2 C6 .
C35 HB C3 . .
C35 C6 C3 C7 .
C35 C7 C6 C8 .
C35 H7C1 C7 . .
C35 H7C2 C7 . .
C35 C8 C7 N2 .
C35 HA C8 . .
C35 C9 C8 O1 .
C35 N1 C9 H1N1 .
C35 H1N2 N1 . .
C35 H1N1 N1 . .
C35 O1 C9 . .
C35 N2 C8 C10 .
C35 H2 N2 . .
C35 C10 N2 C11 .
C35 O2 C10 . .
C35 C11 C10 N3 .
C35 H11 C11 . .
C35 C12 C11 C15 .
C35 H12 C12 . .
C35 C13 C12 C14 .
C35 H131 C13 . .
C35 H132 C13 . .
C35 C14 C13 H141 .
C35 H143 C14 . .
C35 H142 C14 . .
C35 H141 C14 . .
C35 C15 C12 H151 .
C35 H153 C15 . .
C35 H152 C15 . .
C35 H151 C15 . .
C35 N3 C11 C16 .
C35 H3 N3 . .
C35 C16 N3 C17 .
C35 O3 C16 . .
C35 C17 C16 N4 .
C35 H17 C17 . .
C35 C18 C17 C19 .
C35 H181 C18 . .
C35 H182 C18 . .
C35 C19 C18 C20 .
C35 H19 C19 . .
C35 C21 C19 H211 .
C35 H213 C21 . .
C35 H212 C21 . .
C35 H211 C21 . .
C35 C20 C19 H201 .
C35 H203 C20 . .
C35 H202 C20 . .
C35 H201 C20 . .
C35 N4 C17 C22 .
C35 H4 N4 . .
C35 C22 N4 C23 .
C35 O4 C22 . .
C35 C23 C22 N8 .
C35 H23 C23 . .
C35 C24 C23 C25 .
C35 H241 C24 . .
C35 H242 C24 . .
C35 C25 C24 C26 .
C35 H251 C25 . .
C35 H252 C25 . .
C35 C26 C25 N5 .
C35 H261 C26 . .
C35 H262 C26 . .
C35 N5 C26 C27 .
C35 C27 N5 N6 .
C35 N7 C27 H7N1 .
C35 H7N2 N7 . .
C35 H7N1 N7 . .
C35 N6 C27 H6N1 .
C35 H6N2 N6 . .
C35 H6N1 N6 . .
C35 N8 C23 C28 .
C35 H8 N8 . .
C35 C28 N8 C29 .
C35 O5 C28 . .
C35 C29 C28 N11 .
C35 N9 C29 . .
C35 N11 C29 C30 .
C35 C30 N11 N10 .
C35 C31 C30 H311 .
C35 H313 C31 . .
C35 H312 C31 . .
C35 H311 C31 . .
C35 N10 C30 C32 .
C35 C32 N10 C33 .
C35 C37 C32 H37 .
C35 H37 C37 . .
C35 C33 C32 C34 .
C35 H33 C33 . .
C35 C34 C33 C35 .
C35 H34 C34 . .
C35 C35 C34 C36 .
C35 CL C35 . .
C35 C36 C35 H36 .
C35 H36 C36 . END
C35 C37 C36 . ADD
C35 N10 N9 . ADD
C35 C6 C5 . 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
C35 C37 C36 single 1.390 0.020
C35 C37 C32 double 1.390 0.020
C35 H37 C37 single 1.083 0.020
C35 C36 C35 double 1.390 0.020
C35 H36 C36 single 1.083 0.020
C35 CL C35 single 1.795 0.020
C35 C35 C34 single 1.390 0.020
C35 C34 C33 double 1.390 0.020
C35 H34 C34 single 1.083 0.020
C35 C33 C32 single 1.390 0.020
C35 H33 C33 single 1.083 0.020
C35 C32 N10 single 1.337 0.020
C35 N10 N9 single 1.402 0.020
C35 N10 C30 single 1.337 0.020
C35 N9 C29 double 1.350 0.020
C35 C31 C30 single 1.506 0.020
C35 C30 N11 double 1.350 0.020
C35 H311 C31 single 1.059 0.020
C35 H312 C31 single 1.059 0.020
C35 H313 C31 single 1.059 0.020
C35 N11 C29 single 1.350 0.020
C35 C29 C28 single 1.490 0.020
C35 O5 C28 double 1.220 0.020
C35 C28 N8 single 1.330 0.020
C35 N8 C23 single 1.450 0.020
C35 H8 N8 single 1.010 0.020
C35 C24 C23 single 1.524 0.020
C35 C23 C22 single 1.500 0.020
C35 H23 C23 single 1.099 0.020
C35 C25 C24 single 1.524 0.020
C35 H241 C24 single 1.092 0.020
C35 H242 C24 single 1.092 0.020
C35 C26 C25 single 1.524 0.020
C35 H251 C25 single 1.092 0.020
C35 H252 C25 single 1.092 0.020
C35 N5 C26 single 1.455 0.020
C35 H261 C26 single 1.092 0.020
C35 H262 C26 single 1.092 0.020
C35 C27 N5 double 1.260 0.020
C35 N6 C27 single 1.332 0.020
C35 N7 C27 single 1.332 0.020
C35 H6N1 N6 single 1.010 0.020
C35 H6N2 N6 single 1.010 0.020
C35 H7N1 N7 single 1.010 0.020
C35 H7N2 N7 single 1.010 0.020
C35 O4 C22 double 1.220 0.020
C35 C22 N4 single 1.330 0.020
C35 N4 C17 single 1.450 0.020
C35 H4 N4 single 1.010 0.020
C35 C18 C17 single 1.524 0.020
C35 C17 C16 single 1.500 0.020
C35 H17 C17 single 1.099 0.020
C35 C19 C18 single 1.524 0.020
C35 H181 C18 single 1.092 0.020
C35 H182 C18 single 1.092 0.020
C35 C20 C19 single 1.524 0.020
C35 C21 C19 single 1.524 0.020
C35 H19 C19 single 1.099 0.020
C35 H201 C20 single 1.059 0.020
C35 H202 C20 single 1.059 0.020
C35 H203 C20 single 1.059 0.020
C35 H211 C21 single 1.059 0.020
C35 H212 C21 single 1.059 0.020
C35 H213 C21 single 1.059 0.020
C35 O3 C16 double 1.220 0.020
C35 C16 N3 single 1.330 0.020
C35 N3 C11 single 1.450 0.020
C35 H3 N3 single 1.010 0.020
C35 C12 C11 single 1.524 0.020
C35 C11 C10 single 1.500 0.020
C35 H11 C11 single 1.099 0.020
C35 C15 C12 single 1.524 0.020
C35 C13 C12 single 1.524 0.020
C35 H12 C12 single 1.099 0.020
C35 H151 C15 single 1.059 0.020
C35 H152 C15 single 1.059 0.020
C35 H153 C15 single 1.059 0.020
C35 C14 C13 single 1.513 0.020
C35 H131 C13 single 1.092 0.020
C35 H132 C13 single 1.092 0.020
C35 H141 C14 single 1.059 0.020
C35 H142 C14 single 1.059 0.020
C35 H143 C14 single 1.059 0.020
C35 O2 C10 double 1.220 0.020
C35 C10 N2 single 1.330 0.020
C35 N2 C8 single 1.450 0.020
C35 H2 N2 single 1.010 0.020
C35 C9 C8 single 1.500 0.020
C35 C8 C7 single 1.524 0.020
C35 HA C8 single 1.099 0.020
C35 O1 C9 double 1.220 0.020
C35 N1 C9 single 1.332 0.020
C35 H1N1 N1 single 1.010 0.020
C35 H1N2 N1 single 1.010 0.020
C35 C7 C6 single 1.511 0.020
C35 H7C1 C7 single 1.092 0.020
C35 H7C2 C7 single 1.092 0.020
C35 C6 C5 single 1.390 0.020
C35 C6 C3 double 1.390 0.020
C35 C5 C4 double 1.390 0.020
C35 H5 C5 single 1.083 0.020
C35 C4 C1 single 1.390 0.020
C35 HC C4 single 1.083 0.020
C35 C1 F1 single 1.345 0.020
C35 C2 C1 double 1.390 0.020
C35 C3 C2 single 1.390 0.020
C35 HD C2 single 1.083 0.020
C35 HB C3 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
C35 F1 C1 C4 120.000 3.000
C35 F1 C1 C2 120.000 3.000
C35 C4 C1 C2 120.000 3.000
C35 C1 C4 HC 120.000 3.000
C35 C1 C4 C5 120.000 3.000
C35 HC C4 C5 120.000 3.000
C35 C4 C5 H5 120.000 3.000
C35 C4 C5 C6 120.000 3.000
C35 H5 C5 C6 120.000 3.000
C35 C1 C2 HD 120.000 3.000
C35 C1 C2 C3 120.000 3.000
C35 HD C2 C3 120.000 3.000
C35 C2 C3 HB 120.000 3.000
C35 C2 C3 C6 120.000 3.000
C35 HB C3 C6 120.000 3.000
C35 C3 C6 C7 120.000 3.000
C35 C3 C6 C5 120.000 3.000
C35 C7 C6 C5 120.000 3.000
C35 C6 C7 H7C1 109.470 3.000
C35 C6 C7 H7C2 109.470 3.000
C35 C6 C7 C8 109.470 3.000
C35 H7C1 C7 H7C2 107.900 3.000
C35 H7C1 C7 C8 109.470 3.000
C35 H7C2 C7 C8 109.470 3.000
C35 C7 C8 HA 108.340 3.000
C35 C7 C8 C9 109.470 3.000
C35 C7 C8 N2 110.000 3.000
C35 HA C8 C9 108.810 3.000
C35 HA C8 N2 108.550 3.000
C35 C9 C8 N2 111.600 3.000
C35 C8 C9 N1 120.000 3.000
C35 C8 C9 O1 120.500 3.000
C35 N1 C9 O1 123.000 3.000
C35 C9 N1 H1N2 120.000 3.000
C35 C9 N1 H1N1 120.000 3.000
C35 H1N2 N1 H1N1 120.000 3.000
C35 C8 N2 H2 118.500 3.000
C35 C8 N2 C10 121.500 3.000
C35 H2 N2 C10 120.000 3.000
C35 N2 C10 O2 123.000 3.000
C35 N2 C10 C11 116.500 3.000
C35 O2 C10 C11 120.500 3.000
C35 C10 C11 H11 108.810 3.000
C35 C10 C11 C12 109.470 3.000
C35 C10 C11 N3 111.600 3.000
C35 H11 C11 C12 108.340 3.000
C35 H11 C11 N3 108.550 3.000
C35 C12 C11 N3 110.000 3.000
C35 C11 C12 H12 108.340 3.000
C35 C11 C12 C13 111.000 3.000
C35 C11 C12 C15 111.000 3.000
C35 H12 C12 C13 108.340 3.000
C35 H12 C12 C15 108.340 3.000
C35 C13 C12 C15 111.000 3.000
C35 C12 C13 H131 109.470 3.000
C35 C12 C13 H132 109.470 3.000
C35 C12 C13 C14 111.000 3.000
C35 H131 C13 H132 107.900 3.000
C35 H131 C13 C14 109.470 3.000
C35 H132 C13 C14 109.470 3.000
C35 C13 C14 H143 109.470 3.000
C35 C13 C14 H142 109.470 3.000
C35 C13 C14 H141 109.470 3.000
C35 H143 C14 H142 109.470 3.000
C35 H143 C14 H141 109.470 3.000
C35 H142 C14 H141 109.470 3.000
C35 C12 C15 H153 109.470 3.000
C35 C12 C15 H152 109.470 3.000
C35 C12 C15 H151 109.470 3.000
C35 H153 C15 H152 109.470 3.000
C35 H153 C15 H151 109.470 3.000
C35 H152 C15 H151 109.470 3.000
C35 C11 N3 H3 118.500 3.000
C35 C11 N3 C16 121.500 3.000
C35 H3 N3 C16 120.000 3.000
C35 N3 C16 O3 123.000 3.000
C35 N3 C16 C17 116.500 3.000
C35 O3 C16 C17 120.500 3.000
C35 C16 C17 H17 108.810 3.000
C35 C16 C17 C18 109.470 3.000
C35 C16 C17 N4 111.600 3.000
C35 H17 C17 C18 108.340 3.000
C35 H17 C17 N4 108.550 3.000
C35 C18 C17 N4 110.000 3.000
C35 C17 C18 H181 109.470 3.000
C35 C17 C18 H182 109.470 3.000
C35 C17 C18 C19 111.000 3.000
C35 H181 C18 H182 107.900 3.000
C35 H181 C18 C19 109.470 3.000
C35 H182 C18 C19 109.470 3.000
C35 C18 C19 H19 108.340 3.000
C35 C18 C19 C21 111.000 3.000
C35 C18 C19 C20 111.000 3.000
C35 H19 C19 C21 108.340 3.000
C35 H19 C19 C20 108.340 3.000
C35 C21 C19 C20 111.000 3.000
C35 C19 C21 H213 109.470 3.000
C35 C19 C21 H212 109.470 3.000
C35 C19 C21 H211 109.470 3.000
C35 H213 C21 H212 109.470 3.000
C35 H213 C21 H211 109.470 3.000
C35 H212 C21 H211 109.470 3.000
C35 C19 C20 H203 109.470 3.000
C35 C19 C20 H202 109.470 3.000
C35 C19 C20 H201 109.470 3.000
C35 H203 C20 H202 109.470 3.000
C35 H203 C20 H201 109.470 3.000
C35 H202 C20 H201 109.470 3.000
C35 C17 N4 H4 118.500 3.000
C35 C17 N4 C22 121.500 3.000
C35 H4 N4 C22 120.000 3.000
C35 N4 C22 O4 123.000 3.000
C35 N4 C22 C23 116.500 3.000
C35 O4 C22 C23 120.500 3.000
C35 C22 C23 H23 108.810 3.000
C35 C22 C23 C24 109.470 3.000
C35 C22 C23 N8 111.600 3.000
C35 H23 C23 C24 108.340 3.000
C35 H23 C23 N8 108.550 3.000
C35 C24 C23 N8 110.000 3.000
C35 C23 C24 H241 109.470 3.000
C35 C23 C24 H242 109.470 3.000
C35 C23 C24 C25 111.000 3.000
C35 H241 C24 H242 107.900 3.000
C35 H241 C24 C25 109.470 3.000
C35 H242 C24 C25 109.470 3.000
C35 C24 C25 H251 109.470 3.000
C35 C24 C25 H252 109.470 3.000
C35 C24 C25 C26 111.000 3.000
C35 H251 C25 H252 107.900 3.000
C35 H251 C25 C26 109.470 3.000
C35 H252 C25 C26 109.470 3.000
C35 C25 C26 H261 109.470 3.000
C35 C25 C26 H262 109.470 3.000
C35 C25 C26 N5 105.000 3.000
C35 H261 C26 H262 107.900 3.000
C35 H261 C26 N5 109.470 3.000
C35 H262 C26 N5 109.470 3.000
C35 C26 N5 C27 127.000 3.000
C35 N5 C27 N7 120.000 3.000
C35 N5 C27 N6 120.000 3.000
C35 N7 C27 N6 120.000 3.000
C35 C27 N7 H7N2 120.000 3.000
C35 C27 N7 H7N1 120.000 3.000
C35 H7N2 N7 H7N1 120.000 3.000
C35 C27 N6 H6N2 120.000 3.000
C35 C27 N6 H6N1 120.000 3.000
C35 H6N2 N6 H6N1 120.000 3.000
C35 C23 N8 H8 118.500 3.000
C35 C23 N8 C28 121.500 3.000
C35 H8 N8 C28 120.000 3.000
C35 N8 C28 O5 123.000 3.000
C35 N8 C28 C29 120.000 3.000
C35 O5 C28 C29 120.500 3.000
C35 C28 C29 N9 126.000 3.000
C35 C28 C29 N11 126.000 3.000
C35 N9 C29 N11 108.000 3.000
C35 C29 N9 N10 108.000 3.000
C35 C29 N11 C30 108.000 3.000
C35 N11 C30 C31 126.000 3.000
C35 N11 C30 N10 108.000 3.000
C35 C31 C30 N10 126.000 3.000
C35 C30 C31 H313 109.470 3.000
C35 C30 C31 H312 109.470 3.000
C35 C30 C31 H311 109.470 3.000
C35 H313 C31 H312 109.470 3.000
C35 H313 C31 H311 109.470 3.000
C35 H312 C31 H311 109.470 3.000
C35 C30 N10 C32 108.000 3.000
C35 C30 N10 N9 108.000 3.000
C35 C32 N10 N9 108.000 3.000
C35 N10 C32 C37 132.000 3.000
C35 N10 C32 C33 132.000 3.000
C35 C37 C32 C33 120.000 3.000
C35 C32 C37 H37 120.000 3.000
C35 C32 C37 C36 120.000 3.000
C35 H37 C37 C36 120.000 3.000
C35 C32 C33 H33 120.000 3.000
C35 C32 C33 C34 120.000 3.000
C35 H33 C33 C34 120.000 3.000
C35 C33 C34 H34 120.000 3.000
C35 C33 C34 C35 120.000 3.000
C35 H34 C34 C35 120.000 3.000
C35 C34 C35 CL 120.000 3.000
C35 C34 C35 C36 120.000 3.000
C35 CL C35 C36 120.000 3.000
C35 C35 C36 H36 120.000 3.000
C35 C35 C36 C37 120.000 3.000
C35 H36 C36 C37 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
C35 CONST_1 F1 C1 C4 C5 180.000 0.000 0
C35 CONST_2 C1 C4 C5 C6 0.000 0.000 0
C35 CONST_3 F1 C1 C2 C3 180.000 0.000 0
C35 CONST_4 C1 C2 C3 C6 0.000 0.000 0
C35 CONST_5 C2 C3 C6 C7 180.000 0.000 0
C35 CONST_6 C3 C6 C5 C4 0.000 0.000 0
C35 var_1 C3 C6 C7 C8 -90.260 20.000 2
C35 var_2 C6 C7 C8 N2 -64.964 20.000 3
C35 var_3 C7 C8 C9 O1 120.006 20.000 3
C35 CONST_7 C8 C9 N1 H1N1 0.000 0.000 0
C35 var_4 C7 C8 N2 C10 155.042 20.000 3
C35 CONST_8 C8 N2 C10 C11 180.000 0.000 0
C35 var_5 N2 C10 C11 N3 160.622 20.000 3
C35 var_6 C10 C11 C12 C15 -54.254 20.000 3
C35 var_7 C11 C12 C13 C14 66.691 20.000 3
C35 var_8 C12 C13 C14 H141 174.797 20.000 3
C35 var_9 C11 C12 C15 H151 55.411 20.000 3
C35 var_10 C10 C11 N3 C16 -151.729 20.000 3
C35 CONST_9 C11 N3 C16 C17 180.000 0.000 0
C35 var_11 N3 C16 C17 N4 161.298 20.000 3
C35 var_12 C16 C17 C18 C19 60.779 20.000 3
C35 var_13 C17 C18 C19 C20 65.832 20.000 3
C35 var_14 C18 C19 C21 H211 59.980 20.000 3
C35 var_15 C18 C19 C20 H201 -176.049 20.000 3
C35 var_16 C16 C17 N4 C22 -151.557 20.000 3
C35 CONST_10 C17 N4 C22 C23 180.000 0.000 0
C35 var_17 N4 C22 C23 N8 -179.969 20.000 3
C35 var_18 C22 C23 C24 C25 175.025 20.000 3
C35 var_19 C23 C24 C25 C26 -179.978 20.000 3
C35 var_20 C24 C25 C26 N5 -179.982 20.000 3
C35 var_21 C25 C26 N5 C27 118.176 20.000 1
C35 CONST_11 C26 N5 C27 N6 0.000 0.000 0
C35 CONST_12 N5 C27 N7 H7N1 0.000 0.000 0
C35 CONST_13 N5 C27 N6 H6N1 0.000 0.000 0
C35 var_22 C22 C23 N8 C28 -154.998 20.000 3
C35 CONST_14 C23 N8 C28 C29 180.000 0.000 0
C35 var_23 N8 C28 C29 N11 0.096 20.000 1
C35 CONST_15 C28 C29 N9 N10 180.000 0.000 0
C35 CONST_16 C28 C29 N11 C30 180.000 0.000 0
C35 CONST_17 C29 N11 C30 N10 0.000 0.000 0
C35 var_24 N11 C30 C31 H311 -89.950 20.000 1
C35 CONST_18 N11 C30 N10 C32 180.000 0.000 0
C35 CONST_19 C30 N10 N9 C29 0.000 0.000 0
C35 var_25 C30 N10 C32 C33 -35.268 20.000 1
C35 CONST_20 N10 C32 C37 C36 180.000 0.000 0
C35 CONST_21 C32 C37 C36 C35 0.000 0.000 0
C35 CONST_22 N10 C32 C33 C34 180.000 0.000 0
C35 CONST_23 C32 C33 C34 C35 0.000 0.000 0
C35 CONST_24 C33 C34 C35 C36 0.000 0.000 0
C35 CONST_25 C34 C35 C36 C37 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
C35 chir_01 C23 N8 C24 C22 negativ
C35 chir_02 C17 N4 C18 C16 negativ
C35 chir_03 C19 C18 C20 C21 negativ
C35 chir_04 C11 N3 C12 C10 negativ
C35 chir_05 C12 C11 C15 C13 negativ
C35 chir_06 C8 N2 C9 C7 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
C35 plan-1 C37 0.020
C35 plan-1 C36 0.020
C35 plan-1 C32 0.020
C35 plan-1 H37 0.020
C35 plan-1 C35 0.020
C35 plan-1 C34 0.020
C35 plan-1 C33 0.020
C35 plan-1 H36 0.020
C35 plan-1 CL 0.020
C35 plan-1 H34 0.020
C35 plan-1 H33 0.020
C35 plan-1 N10 0.020
C35 plan-2 N10 0.020
C35 plan-2 C32 0.020
C35 plan-2 N9 0.020
C35 plan-2 C30 0.020
C35 plan-2 N11 0.020
C35 plan-2 C29 0.020
C35 plan-2 C31 0.020
C35 plan-2 C28 0.020
C35 plan-3 C28 0.020
C35 plan-3 C29 0.020
C35 plan-3 O5 0.020
C35 plan-3 N8 0.020
C35 plan-3 H8 0.020
C35 plan-4 N8 0.020
C35 plan-4 C28 0.020
C35 plan-4 C23 0.020
C35 plan-4 H8 0.020
C35 plan-5 N5 0.020
C35 plan-5 C26 0.020
C35 plan-5 C27 0.020
C35 plan-5 N6 0.020
C35 plan-5 N7 0.020
C35 plan-5 H6N2 0.020
C35 plan-5 H6N1 0.020
C35 plan-5 H7N2 0.020
C35 plan-5 H7N1 0.020
C35 plan-6 N6 0.020
C35 plan-6 C27 0.020
C35 plan-6 H6N1 0.020
C35 plan-6 H6N2 0.020
C35 plan-7 N7 0.020
C35 plan-7 C27 0.020
C35 plan-7 H7N1 0.020
C35 plan-7 H7N2 0.020
C35 plan-8 C22 0.020
C35 plan-8 C23 0.020
C35 plan-8 O4 0.020
C35 plan-8 N4 0.020
C35 plan-8 H4 0.020
C35 plan-9 N4 0.020
C35 plan-9 C22 0.020
C35 plan-9 C17 0.020
C35 plan-9 H4 0.020
C35 plan-10 C16 0.020
C35 plan-10 C17 0.020
C35 plan-10 O3 0.020
C35 plan-10 N3 0.020
C35 plan-10 H3 0.020
C35 plan-11 N3 0.020
C35 plan-11 C16 0.020
C35 plan-11 C11 0.020
C35 plan-11 H3 0.020
C35 plan-12 C10 0.020
C35 plan-12 C11 0.020
C35 plan-12 O2 0.020
C35 plan-12 N2 0.020
C35 plan-12 H2 0.020
C35 plan-13 N2 0.020
C35 plan-13 C10 0.020
C35 plan-13 C8 0.020
C35 plan-13 H2 0.020
C35 plan-14 C9 0.020
C35 plan-14 C8 0.020
C35 plan-14 O1 0.020
C35 plan-14 N1 0.020
C35 plan-14 H1N2 0.020
C35 plan-14 H1N1 0.020
C35 plan-15 N1 0.020
C35 plan-15 C9 0.020
C35 plan-15 H1N1 0.020
C35 plan-15 H1N2 0.020
C35 plan-16 C6 0.020
C35 plan-16 C7 0.020
C35 plan-16 C5 0.020
C35 plan-16 C3 0.020
C35 plan-16 C4 0.020
C35 plan-16 C1 0.020
C35 plan-16 C2 0.020
C35 plan-16 H5 0.020
C35 plan-16 HC 0.020
C35 plan-16 F1 0.020
C35 plan-16 HD 0.020
C35 plan-16 HB 0.020
# ------------------------------------------------------
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