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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
339 339 '(S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL' non-polymer 91 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_339
#
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
339 BR41 BR BR 0.000 0.000 0.000 0.000
339 C38 C CR6 0.000 -1.682 -0.841 -0.197
339 C37 C CR16 0.000 -2.639 -0.713 0.794
339 H37 H H 0.000 -2.424 -0.136 1.684
339 C36 C CR16 0.000 -3.871 -1.323 0.647
339 H36 H H 0.000 -4.623 -1.216 1.418
339 C39 C CR16 0.000 -1.956 -1.582 -1.332
339 H39 H H 0.000 -1.207 -1.681 -2.108
339 C40 C CR16 0.000 -3.187 -2.196 -1.476
339 H40 H H 0.000 -3.402 -2.776 -2.364
339 C35 C CR6 0.000 -4.142 -2.070 -0.485
339 C34 C CH1 0.000 -5.484 -2.738 -0.643
339 H34 H H 0.000 -5.658 -2.964 -1.704
339 C42 C CH3 0.000 -5.503 -4.038 0.165
339 H423 H H 0.000 -6.445 -4.509 0.056
339 H422 H H 0.000 -4.742 -4.685 -0.189
339 H421 H H 0.000 -5.333 -3.822 1.188
339 N33 N NH1 0.000 -6.536 -1.845 -0.154
339 H33 H H 0.000 -6.319 -1.138 0.534
339 C31 C C 0.000 -7.794 -1.965 -0.622
339 O32 O O 0.000 -8.056 -2.816 -1.450
339 N20 N NH1 0.000 -8.763 -1.143 -0.172
339 H20 H H 0.000 -8.546 -0.436 0.516
339 C21 C CH1 0.000 -10.130 -1.274 -0.680
339 H21 H H 0.000 -10.100 -1.564 -1.740
339 C24 C CH2 0.000 -10.872 -2.346 0.120
339 H241 H H 0.000 -11.915 -2.380 -0.198
339 H242 H H 0.000 -10.825 -2.102 1.184
339 C25 C CH2 0.000 -10.217 -3.708 -0.122
339 H251 H H 0.000 -9.173 -3.671 0.196
339 H252 H H 0.000 -10.265 -3.950 -1.186
339 C26 C CH2 0.000 -10.959 -4.780 0.680
339 H261 H H 0.000 -12.003 -4.815 0.362
339 H262 H H 0.000 -10.912 -4.536 1.743
339 N27 N NH1 0.000 -10.332 -6.084 0.448
339 H27 H H 0.000 -9.534 -6.158 -0.167
339 C28 C C 0.000 -10.820 -7.184 1.055
339 O30 O O 0.000 -11.780 -7.094 1.795
339 N29 N NH2 0.000 -10.244 -8.383 0.842
339 H292 H H 0.000 -10.607 -9.212 1.296
339 H291 H H 0.000 -9.443 -8.463 0.226
339 C22 C C 0.000 -10.847 0.044 -0.540
339 O23 O O 0.000 -10.272 0.999 -0.062
339 N13 N NH1 0.000 -12.127 0.161 -0.946
339 H13 H H 0.000 -12.606 -0.635 -1.344
339 C14 C CH1 0.000 -12.824 1.443 -0.809
339 H14 H H 0.000 -12.486 1.947 0.107
339 C17 C CH1 0.000 -12.513 2.323 -2.021
339 H17 H H 0.000 -13.072 3.266 -1.941
339 C19 C CH3 0.000 -12.923 1.593 -3.301
339 H193 H H 0.000 -13.962 1.385 -3.273
339 H192 H H 0.000 -12.709 2.203 -4.141
339 H191 H H 0.000 -12.384 0.685 -3.380
339 C18 C CH3 0.000 -11.014 2.623 -2.062
339 H183 H H 0.000 -10.706 3.022 -1.130
339 H182 H H 0.000 -10.479 1.729 -2.256
339 H181 H H 0.000 -10.814 3.326 -2.829
339 C15 C C 0.000 -14.310 1.201 -0.732
339 O16 O O 0.000 -14.773 0.146 -1.113
339 N1 N NH1 0.000 -15.123 2.155 -0.240
339 HN1 H H 0.000 -14.731 3.002 0.146
339 CY C CH1 0.000 -16.575 1.965 -0.265
339 HY H H 0.000 -16.808 0.903 -0.101
339 CX C C 0.000 -17.116 2.396 -1.604
339 OX O O 0.000 -16.430 3.066 -2.348
339 CZ C CR5 0.000 -18.469 2.008 -2.006
339 S12 S S2 0.000 -19.350 2.376 -3.516
339 C11 C CR15 0.000 -20.822 1.541 -3.125
339 H11 H H 0.000 -21.728 1.439 -3.709
339 C10 C CR15 0.000 -20.534 1.048 -1.884
339 H10 H H 0.000 -21.271 0.465 -1.346
339 N9 N NRD5 0.000 -19.368 1.282 -1.349
339 C2 C CH2 0.000 -17.220 2.805 0.840
339 H21A H H 0.000 -18.307 2.732 0.764
339 H22 H H 0.000 -16.917 3.848 0.727
339 C3 C CH2 0.000 -16.765 2.285 2.206
339 H31 H H 0.000 -15.678 2.356 2.279
339 H32 H H 0.000 -17.069 1.241 2.317
339 C4 C CH2 0.000 -17.410 3.126 3.311
339 H41 H H 0.000 -18.497 3.054 3.235
339 H42 H H 0.000 -17.106 4.168 3.198
339 N5 N NH1 0.000 -16.974 2.627 4.621
339 HN5 H H 0.000 -16.349 1.853 4.794
339 C6 C CH1 0.000 -17.624 3.471 5.632
339 H6 H H 0.000 -17.539 4.526 5.338
339 N8 N NH2 0.000 -16.970 3.272 6.932
339 HN82 H H 0.000 -17.475 2.842 7.699
339 HN81 H H 0.000 -16.009 3.563 7.071
339 N7 N NH2 0.000 -19.044 3.105 5.737
339 HN72 H H 0.000 -19.764 3.792 5.547
339 HN71 H H 0.000 -19.311 2.164 6.001
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
339 BR41 n/a C38 START
339 C38 BR41 C39 .
339 C37 C38 C36 .
339 H37 C37 . .
339 C36 C37 H36 .
339 H36 C36 . .
339 C39 C38 C40 .
339 H39 C39 . .
339 C40 C39 C35 .
339 H40 C40 . .
339 C35 C40 C34 .
339 C34 C35 N33 .
339 H34 C34 . .
339 C42 C34 H421 .
339 H423 C42 . .
339 H422 C42 . .
339 H421 C42 . .
339 N33 C34 C31 .
339 H33 N33 . .
339 C31 N33 N20 .
339 O32 C31 . .
339 N20 C31 C21 .
339 H20 N20 . .
339 C21 N20 C22 .
339 H21 C21 . .
339 C24 C21 C25 .
339 H241 C24 . .
339 H242 C24 . .
339 C25 C24 C26 .
339 H251 C25 . .
339 H252 C25 . .
339 C26 C25 N27 .
339 H261 C26 . .
339 H262 C26 . .
339 N27 C26 C28 .
339 H27 N27 . .
339 C28 N27 N29 .
339 O30 C28 . .
339 N29 C28 H291 .
339 H292 N29 . .
339 H291 N29 . .
339 C22 C21 N13 .
339 O23 C22 . .
339 N13 C22 C14 .
339 H13 N13 . .
339 C14 N13 C15 .
339 H14 C14 . .
339 C17 C14 C18 .
339 H17 C17 . .
339 C19 C17 H191 .
339 H193 C19 . .
339 H192 C19 . .
339 H191 C19 . .
339 C18 C17 H181 .
339 H183 C18 . .
339 H182 C18 . .
339 H181 C18 . .
339 C15 C14 N1 .
339 O16 C15 . .
339 N1 C15 CY .
339 HN1 N1 . .
339 CY N1 C2 .
339 HY CY . .
339 CX CY CZ .
339 OX CX . .
339 CZ CX S12 .
339 S12 CZ C11 .
339 C11 S12 C10 .
339 H11 C11 . .
339 C10 C11 N9 .
339 H10 C10 . .
339 N9 C10 . .
339 C2 CY C3 .
339 H21A C2 . .
339 H22 C2 . .
339 C3 C2 C4 .
339 H31 C3 . .
339 H32 C3 . .
339 C4 C3 N5 .
339 H41 C4 . .
339 H42 C4 . .
339 N5 C4 C6 .
339 HN5 N5 . .
339 C6 N5 N7 .
339 H6 C6 . .
339 N8 C6 HN81 .
339 HN82 N8 . .
339 HN81 N8 . .
339 N7 C6 HN71 .
339 HN72 N7 . .
339 HN71 N7 . END
339 CZ N9 . ADD
339 C35 C36 . 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
339 CX CY single 1.500 0.020
339 CZ CX single 1.490 0.020
339 OX CX double 1.220 0.020
339 CY N1 single 1.450 0.020
339 C2 CY single 1.524 0.020
339 HY CY single 1.099 0.020
339 CZ N9 double 1.350 0.020
339 S12 CZ single 1.745 0.020
339 N1 C15 single 1.330 0.020
339 HN1 N1 single 1.010 0.020
339 C3 C2 single 1.524 0.020
339 H21A C2 single 1.092 0.020
339 H22 C2 single 1.092 0.020
339 C4 C3 single 1.524 0.020
339 H31 C3 single 1.092 0.020
339 H32 C3 single 1.092 0.020
339 N5 C4 single 1.450 0.020
339 H41 C4 single 1.092 0.020
339 H42 C4 single 1.092 0.020
339 C6 N5 single 1.450 0.020
339 HN5 N5 single 1.010 0.020
339 N7 C6 single 1.450 0.020
339 N8 C6 single 1.450 0.020
339 H6 C6 single 1.099 0.020
339 HN71 N7 single 1.010 0.020
339 HN72 N7 single 1.010 0.020
339 HN81 N8 single 1.010 0.020
339 HN82 N8 single 1.010 0.020
339 N9 C10 single 1.350 0.020
339 C10 C11 double 1.380 0.020
339 H10 C10 single 1.083 0.020
339 C11 S12 single 1.745 0.020
339 H11 C11 single 1.083 0.020
339 C14 N13 single 1.450 0.020
339 N13 C22 single 1.330 0.020
339 H13 N13 single 1.010 0.020
339 C15 C14 single 1.500 0.020
339 C17 C14 single 1.524 0.020
339 H14 C14 single 1.099 0.020
339 O16 C15 double 1.220 0.020
339 C18 C17 single 1.524 0.020
339 C19 C17 single 1.524 0.020
339 H17 C17 single 1.099 0.020
339 H181 C18 single 1.059 0.020
339 H182 C18 single 1.059 0.020
339 H183 C18 single 1.059 0.020
339 H191 C19 single 1.059 0.020
339 H192 C19 single 1.059 0.020
339 H193 C19 single 1.059 0.020
339 C21 N20 single 1.450 0.020
339 N20 C31 single 1.330 0.020
339 H20 N20 single 1.010 0.020
339 C22 C21 single 1.500 0.020
339 C24 C21 single 1.524 0.020
339 H21 C21 single 1.099 0.020
339 O23 C22 double 1.220 0.020
339 C25 C24 single 1.524 0.020
339 H241 C24 single 1.092 0.020
339 H242 C24 single 1.092 0.020
339 C26 C25 single 1.524 0.020
339 H251 C25 single 1.092 0.020
339 H252 C25 single 1.092 0.020
339 N27 C26 single 1.450 0.020
339 H261 C26 single 1.092 0.020
339 H262 C26 single 1.092 0.020
339 C28 N27 single 1.330 0.020
339 H27 N27 single 1.010 0.020
339 N29 C28 single 1.332 0.020
339 O30 C28 double 1.220 0.020
339 H291 N29 single 1.010 0.020
339 H292 N29 single 1.010 0.020
339 O32 C31 double 1.220 0.020
339 C31 N33 single 1.330 0.020
339 N33 C34 single 1.450 0.020
339 H33 N33 single 1.010 0.020
339 C34 C35 single 1.480 0.020
339 C42 C34 single 1.524 0.020
339 H34 C34 single 1.099 0.020
339 C35 C36 single 1.390 0.020
339 C35 C40 double 1.390 0.020
339 C36 C37 double 1.390 0.020
339 H36 C36 single 1.083 0.020
339 C37 C38 single 1.390 0.020
339 H37 C37 single 1.083 0.020
339 C39 C38 double 1.390 0.020
339 C38 BR41 single 1.890 0.020
339 C40 C39 single 1.390 0.020
339 H39 C39 single 1.083 0.020
339 H40 C40 single 1.083 0.020
339 H421 C42 single 1.059 0.020
339 H422 C42 single 1.059 0.020
339 H423 C42 single 1.059 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
339 BR41 C38 C37 120.000 3.000
339 BR41 C38 C39 120.000 3.000
339 C37 C38 C39 120.000 3.000
339 C38 C37 H37 120.000 3.000
339 C38 C37 C36 120.000 3.000
339 H37 C37 C36 120.000 3.000
339 C37 C36 H36 120.000 3.000
339 C37 C36 C35 120.000 3.000
339 H36 C36 C35 120.000 3.000
339 C38 C39 H39 120.000 3.000
339 C38 C39 C40 120.000 3.000
339 H39 C39 C40 120.000 3.000
339 C39 C40 H40 120.000 3.000
339 C39 C40 C35 120.000 3.000
339 H40 C40 C35 120.000 3.000
339 C40 C35 C34 120.000 3.000
339 C40 C35 C36 120.000 3.000
339 C34 C35 C36 120.000 3.000
339 C35 C34 H34 109.470 3.000
339 C35 C34 C42 109.470 3.000
339 C35 C34 N33 109.470 3.000
339 H34 C34 C42 108.340 3.000
339 H34 C34 N33 108.550 3.000
339 C42 C34 N33 110.000 3.000
339 C34 C42 H423 109.470 3.000
339 C34 C42 H422 109.470 3.000
339 C34 C42 H421 109.470 3.000
339 H423 C42 H422 109.470 3.000
339 H423 C42 H421 109.470 3.000
339 H422 C42 H421 109.470 3.000
339 C34 N33 H33 118.500 3.000
339 C34 N33 C31 121.500 3.000
339 H33 N33 C31 120.000 3.000
339 N33 C31 O32 123.000 3.000
339 N33 C31 N20 120.000 3.000
339 O32 C31 N20 123.000 3.000
339 C31 N20 H20 120.000 3.000
339 C31 N20 C21 121.500 3.000
339 H20 N20 C21 118.500 3.000
339 N20 C21 H21 108.550 3.000
339 N20 C21 C24 110.000 3.000
339 N20 C21 C22 111.600 3.000
339 H21 C21 C24 108.340 3.000
339 H21 C21 C22 108.810 3.000
339 C24 C21 C22 109.470 3.000
339 C21 C24 H241 109.470 3.000
339 C21 C24 H242 109.470 3.000
339 C21 C24 C25 111.000 3.000
339 H241 C24 H242 107.900 3.000
339 H241 C24 C25 109.470 3.000
339 H242 C24 C25 109.470 3.000
339 C24 C25 H251 109.470 3.000
339 C24 C25 H252 109.470 3.000
339 C24 C25 C26 111.000 3.000
339 H251 C25 H252 107.900 3.000
339 H251 C25 C26 109.470 3.000
339 H252 C25 C26 109.470 3.000
339 C25 C26 H261 109.470 3.000
339 C25 C26 H262 109.470 3.000
339 C25 C26 N27 112.000 3.000
339 H261 C26 H262 107.900 3.000
339 H261 C26 N27 109.470 3.000
339 H262 C26 N27 109.470 3.000
339 C26 N27 H27 118.500 3.000
339 C26 N27 C28 121.500 3.000
339 H27 N27 C28 120.000 3.000
339 N27 C28 O30 123.000 3.000
339 N27 C28 N29 120.000 3.000
339 O30 C28 N29 123.000 3.000
339 C28 N29 H292 120.000 3.000
339 C28 N29 H291 120.000 3.000
339 H292 N29 H291 120.000 3.000
339 C21 C22 O23 120.500 3.000
339 C21 C22 N13 116.500 3.000
339 O23 C22 N13 123.000 3.000
339 C22 N13 H13 120.000 3.000
339 C22 N13 C14 121.500 3.000
339 H13 N13 C14 118.500 3.000
339 N13 C14 H14 108.550 3.000
339 N13 C14 C17 110.000 3.000
339 N13 C14 C15 111.600 3.000
339 H14 C14 C17 108.340 3.000
339 H14 C14 C15 108.810 3.000
339 C17 C14 C15 109.470 3.000
339 C14 C17 H17 108.340 3.000
339 C14 C17 C19 111.000 3.000
339 C14 C17 C18 111.000 3.000
339 H17 C17 C19 108.340 3.000
339 H17 C17 C18 108.340 3.000
339 C19 C17 C18 111.000 3.000
339 C17 C19 H193 109.470 3.000
339 C17 C19 H192 109.470 3.000
339 C17 C19 H191 109.470 3.000
339 H193 C19 H192 109.470 3.000
339 H193 C19 H191 109.470 3.000
339 H192 C19 H191 109.470 3.000
339 C17 C18 H183 109.470 3.000
339 C17 C18 H182 109.470 3.000
339 C17 C18 H181 109.470 3.000
339 H183 C18 H182 109.470 3.000
339 H183 C18 H181 109.470 3.000
339 H182 C18 H181 109.470 3.000
339 C14 C15 O16 120.500 3.000
339 C14 C15 N1 116.500 3.000
339 O16 C15 N1 123.000 3.000
339 C15 N1 HN1 120.000 3.000
339 C15 N1 CY 121.500 3.000
339 HN1 N1 CY 118.500 3.000
339 N1 CY HY 108.550 3.000
339 N1 CY CX 111.600 3.000
339 N1 CY C2 110.000 3.000
339 HY CY CX 108.810 3.000
339 HY CY C2 108.340 3.000
339 CX CY C2 109.470 3.000
339 CY CX OX 120.500 3.000
339 CY CX CZ 120.000 3.000
339 OX CX CZ 120.500 3.000
339 CX CZ S12 108.000 3.000
339 CX CZ N9 126.000 3.000
339 S12 CZ N9 108.000 3.000
339 CZ S12 C11 97.380 3.000
339 S12 C11 H11 108.000 3.000
339 S12 C11 C10 108.000 3.000
339 H11 C11 C10 126.000 3.000
339 C11 C10 H10 126.000 3.000
339 C11 C10 N9 108.000 3.000
339 H10 C10 N9 126.000 3.000
339 C10 N9 CZ 108.000 3.000
339 CY C2 H21A 109.470 3.000
339 CY C2 H22 109.470 3.000
339 CY C2 C3 111.000 3.000
339 H21A C2 H22 107.900 3.000
339 H21A C2 C3 109.470 3.000
339 H22 C2 C3 109.470 3.000
339 C2 C3 H31 109.470 3.000
339 C2 C3 H32 109.470 3.000
339 C2 C3 C4 111.000 3.000
339 H31 C3 H32 107.900 3.000
339 H31 C3 C4 109.470 3.000
339 H32 C3 C4 109.470 3.000
339 C3 C4 H41 109.470 3.000
339 C3 C4 H42 109.470 3.000
339 C3 C4 N5 112.000 3.000
339 H41 C4 H42 107.900 3.000
339 H41 C4 N5 109.470 3.000
339 H42 C4 N5 109.470 3.000
339 C4 N5 HN5 118.500 3.000
339 C4 N5 C6 120.000 3.000
339 HN5 N5 C6 118.500 3.000
339 N5 C6 H6 108.550 3.000
339 N5 C6 N8 109.500 3.000
339 N5 C6 N7 109.500 3.000
339 H6 C6 N8 109.470 3.000
339 H6 C6 N7 109.470 3.000
339 N8 C6 N7 109.470 3.000
339 C6 N8 HN82 120.000 3.000
339 C6 N8 HN81 120.000 3.000
339 HN82 N8 HN81 120.000 3.000
339 C6 N7 HN72 120.000 3.000
339 C6 N7 HN71 120.000 3.000
339 HN72 N7 HN71 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
339 CONST_1 BR41 C38 C37 C36 180.000 0.000 0
339 CONST_2 C38 C37 C36 C35 0.000 0.000 0
339 CONST_3 BR41 C38 C39 C40 180.000 0.000 0
339 CONST_4 C38 C39 C40 C35 0.000 0.000 0
339 CONST_5 C39 C40 C35 C34 180.000 0.000 0
339 CONST_6 C40 C35 C36 C37 0.000 0.000 0
339 var_1 C40 C35 C34 N33 -139.931 20.000 1
339 var_2 C35 C34 C42 H421 59.980 20.000 3
339 var_3 C35 C34 N33 C31 155.012 20.000 3
339 CONST_7 C34 N33 C31 N20 180.000 0.000 0
339 CONST_8 N33 C31 N20 C21 180.000 0.000 0
339 var_4 C31 N20 C21 C22 -154.990 20.000 3
339 var_5 N20 C21 C24 C25 -64.993 20.000 3
339 var_6 C21 C24 C25 C26 179.969 20.000 3
339 var_7 C24 C25 C26 N27 -179.991 20.000 3
339 var_8 C25 C26 N27 C28 -179.982 20.000 3
339 CONST_9 C26 N27 C28 N29 180.000 0.000 0
339 CONST_10 N27 C28 N29 H291 0.000 0.000 0
339 var_9 N20 C21 C22 N13 179.987 20.000 3
339 CONST_11 C21 C22 N13 C14 180.000 0.000 0
339 var_10 C22 N13 C14 C15 -155.002 20.000 3
339 var_11 N13 C14 C17 C18 -62.651 20.000 3
339 var_12 C14 C17 C19 H191 -60.062 20.000 3
339 var_13 C14 C17 C18 H181 -173.184 20.000 3
339 var_14 N13 C14 C15 N1 161.532 20.000 3
339 CONST_12 C14 C15 N1 CY 180.000 0.000 0
339 var_15 C15 N1 CY C2 155.026 20.000 3
339 var_16 N1 CY CX CZ 164.992 20.000 3
339 var_17 CY CX CZ S12 -179.982 20.000 1
339 CONST_13 CX CZ N9 C10 180.000 0.000 0
339 CONST_14 CX CZ S12 C11 180.000 0.000 0
339 CONST_15 CZ S12 C11 C10 0.000 0.000 0
339 CONST_16 S12 C11 C10 N9 0.000 0.000 0
339 CONST_17 C11 C10 N9 CZ 0.000 0.000 0
339 var_18 N1 CY C2 C3 -64.946 20.000 3
339 var_19 CY C2 C3 C4 179.968 20.000 3
339 var_20 C2 C3 C4 N5 179.988 20.000 3
339 var_21 C3 C4 N5 C6 -179.984 20.000 3
339 var_22 C4 N5 C6 N7 74.975 20.000 3
339 var_23 N5 C6 N8 HN81 66.170 20.000 1
339 var_24 N5 C6 N7 HN71 60.037 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
339 chir_01 CY CX N1 C2 negativ
339 chir_02 C6 N5 N7 N8 negativ
339 chir_03 C14 N13 C15 C17 positiv
339 chir_04 C17 C14 C18 C19 negativ
339 chir_05 C21 N20 C22 C24 positiv
339 chir_06 C34 N33 C35 C42 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
339 plan-1 CX 0.020
339 plan-1 CY 0.020
339 plan-1 CZ 0.020
339 plan-1 OX 0.020
339 plan-2 CZ 0.020
339 plan-2 CX 0.020
339 plan-2 N9 0.020
339 plan-2 S12 0.020
339 plan-2 C10 0.020
339 plan-2 C11 0.020
339 plan-2 H10 0.020
339 plan-2 H11 0.020
339 plan-3 N1 0.020
339 plan-3 CY 0.020
339 plan-3 C15 0.020
339 plan-3 HN1 0.020
339 plan-4 N5 0.020
339 plan-4 C4 0.020
339 plan-4 C6 0.020
339 plan-4 HN5 0.020
339 plan-5 N7 0.020
339 plan-5 C6 0.020
339 plan-5 HN71 0.020
339 plan-5 HN72 0.020
339 plan-6 N8 0.020
339 plan-6 C6 0.020
339 plan-6 HN81 0.020
339 plan-6 HN82 0.020
339 plan-7 N13 0.020
339 plan-7 C14 0.020
339 plan-7 C22 0.020
339 plan-7 H13 0.020
339 plan-8 C15 0.020
339 plan-8 N1 0.020
339 plan-8 C14 0.020
339 plan-8 O16 0.020
339 plan-8 HN1 0.020
339 plan-9 N20 0.020
339 plan-9 C21 0.020
339 plan-9 C31 0.020
339 plan-9 H20 0.020
339 plan-10 C22 0.020
339 plan-10 N13 0.020
339 plan-10 C21 0.020
339 plan-10 O23 0.020
339 plan-10 H13 0.020
339 plan-11 N27 0.020
339 plan-11 C26 0.020
339 plan-11 C28 0.020
339 plan-11 H27 0.020
339 plan-12 C28 0.020
339 plan-12 N27 0.020
339 plan-12 N29 0.020
339 plan-12 O30 0.020
339 plan-12 H27 0.020
339 plan-12 H292 0.020
339 plan-12 H291 0.020
339 plan-13 N29 0.020
339 plan-13 C28 0.020
339 plan-13 H291 0.020
339 plan-13 H292 0.020
339 plan-14 C31 0.020
339 plan-14 N20 0.020
339 plan-14 O32 0.020
339 plan-14 N33 0.020
339 plan-14 H20 0.020
339 plan-14 H33 0.020
339 plan-15 N33 0.020
339 plan-15 C31 0.020
339 plan-15 C34 0.020
339 plan-15 H33 0.020
339 plan-16 C35 0.020
339 plan-16 C34 0.020
339 plan-16 C36 0.020
339 plan-16 C40 0.020
339 plan-16 C37 0.020
339 plan-16 C38 0.020
339 plan-16 C39 0.020
339 plan-16 H36 0.020
339 plan-16 H37 0.020
339 plan-16 BR41 0.020
339 plan-16 H39 0.020
339 plan-16 H40 0.020
# ------------------------------------------------------
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