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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
AG6 AG6 'N-[(benzyloxy)carbonyl]-L-alpha-glut' non-polymer 83 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AG6
#
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
AG6 O71 O O 0.000 0.000 0.000 0.000
AG6 C281 C C 0.000 -0.471 -0.476 -1.014
AG6 O61 O O2 0.000 0.332 -1.065 -1.919
AG6 C291 C CH2 0.000 1.753 -1.096 -1.617
AG6 H311 H H 0.000 1.914 -1.637 -0.683
AG6 H321 H H 0.000 2.124 -0.074 -1.514
AG6 C301 C CR6 0.000 2.488 -1.789 -2.735
AG6 C351 C CR16 0.000 2.690 -3.155 -2.687
AG6 H39 H H 0.000 2.322 -3.727 -1.844
AG6 C341 C CR16 0.000 3.362 -3.792 -3.714
AG6 H38 H H 0.000 3.514 -4.864 -3.679
AG6 C331 C CR16 0.000 3.839 -3.060 -4.785
AG6 H37 H H 0.000 4.367 -3.558 -5.589
AG6 C321 C CR16 0.000 3.642 -1.692 -4.831
AG6 H36 H H 0.000 4.017 -1.119 -5.670
AG6 C311 C CR16 0.000 2.967 -1.057 -3.806
AG6 H351 H H 0.000 2.812 0.014 -3.842
AG6 N31 N NH1 0.000 -1.800 -0.414 -1.232
AG6 H291 H H 0.000 -2.192 -0.811 -2.074
AG6 C241 C CH1 0.000 -2.675 0.227 -0.248
AG6 H241 H H 0.000 -2.291 0.036 0.763
AG6 C251 C CH2 0.000 -2.711 1.736 -0.503
AG6 H251 H H 0.000 -3.432 2.201 0.172
AG6 H26 H H 0.000 -3.009 1.922 -1.537
AG6 C261 C CH2 0.000 -1.322 2.328 -0.256
AG6 H271 H H 0.000 -0.602 1.860 -0.931
AG6 H281 H H 0.000 -1.025 2.139 0.778
AG6 C271 C C 0.000 -1.358 3.813 -0.507
AG6 O51 O OC -0.500 -2.424 4.363 -0.861
AG6 O4 O OC -0.500 -0.320 4.497 -0.362
AG6 C7 C C 0.000 -4.067 -0.336 -0.371
AG6 O5 O O 0.000 -4.305 -1.190 -1.199
AG6 N2 N NH1 0.000 -5.048 0.107 0.440
AG6 HN2 H H 0.000 -4.850 0.818 1.130
AG6 C8 C CH1 0.000 -6.402 -0.440 0.320
AG6 H8 H H 0.000 -6.617 -0.656 -0.735
AG6 C9 C CH2 0.000 -6.504 -1.731 1.136
AG6 H19 H H 0.000 -7.535 -2.090 1.120
AG6 H29 H H 0.000 -6.206 -1.533 2.168
AG6 C26 C CR6 0.000 -5.596 -2.775 0.540
AG6 C28 C CR16 0.000 -6.074 -3.630 -0.437
AG6 H28 H H 0.000 -7.100 -3.548 -0.773
AG6 C29 C CR16 0.000 -5.241 -4.588 -0.984
AG6 H29A H H 0.000 -5.614 -5.254 -1.752
AG6 C27 C CR16 0.000 -3.934 -4.696 -0.550
AG6 H27 H H 0.000 -3.283 -5.450 -0.975
AG6 C25 C CR16 0.000 -3.456 -3.842 0.426
AG6 H25 H H 0.000 -2.432 -3.928 0.766
AG6 C24 C CR16 0.000 -4.286 -2.880 0.970
AG6 H24 H H 0.000 -3.911 -2.209 1.732
AG6 C10 C C 0.000 -7.398 0.564 0.840
AG6 O6 O O 0.000 -7.015 1.631 1.269
AG6 N3 N NH1 0.000 -8.714 0.274 0.830
AG6 HN3 H H 0.000 -9.033 -0.616 0.474
AG6 C11 C CH1 0.000 -9.682 1.250 1.336
AG6 H11 H H 0.000 -9.244 1.796 2.183
AG6 C12 C CH2 0.000 -10.040 2.238 0.224
AG6 H112 H H 0.000 -10.827 2.910 0.573
AG6 H212 H H 0.000 -10.393 1.688 -0.651
AG6 C13 C CH2 0.000 -8.801 3.054 -0.151
AG6 H113 H H 0.000 -8.014 2.381 -0.499
AG6 H213 H H 0.000 -8.448 3.602 0.725
AG6 C14 C CH3 0.000 -9.158 4.042 -1.263
AG6 H314 H H 0.000 -9.501 3.512 -2.115
AG6 H214 H H 0.000 -9.922 4.696 -0.928
AG6 H114 H H 0.000 -8.302 4.609 -1.525
AG6 C15 C C1 0.000 -10.928 0.533 1.790
AG6 H115 H H 0.000 -11.384 -0.209 1.157
AG6 C22 C C1 0.000 -11.465 0.818 2.976
AG6 H122 H H 0.000 -12.202 0.160 3.405
AG6 C23 C C 0.000 -11.052 2.028 3.699
AG6 O7 O O 0.000 -10.301 2.826 3.169
AG6 C30 C CR6 0.000 -11.546 2.275 5.070
AG6 C32 C CR16 0.000 -11.154 3.424 5.760
AG6 H32 H H 0.000 -10.487 4.137 5.292
AG6 C34 C CR16 0.000 -11.619 3.649 7.039
AG6 H34 H H 0.000 -11.316 4.539 7.576
AG6 C35 C CR16 0.000 -12.472 2.738 7.638
AG6 H35 H H 0.000 -12.838 2.921 8.641
AG6 C33 C CR16 0.000 -12.859 1.594 6.963
AG6 H33 H H 0.000 -13.523 0.883 7.440
AG6 C31 C CR16 0.000 -12.402 1.357 5.683
AG6 H31 H H 0.000 -12.706 0.462 5.154
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
AG6 O71 n/a C281 START
AG6 C281 O71 N31 .
AG6 O61 C281 C291 .
AG6 C291 O61 C301 .
AG6 H311 C291 . .
AG6 H321 C291 . .
AG6 C301 C291 C351 .
AG6 C351 C301 C341 .
AG6 H39 C351 . .
AG6 C341 C351 C331 .
AG6 H38 C341 . .
AG6 C331 C341 C321 .
AG6 H37 C331 . .
AG6 C321 C331 C311 .
AG6 H36 C321 . .
AG6 C311 C321 H351 .
AG6 H351 C311 . .
AG6 N31 C281 C241 .
AG6 H291 N31 . .
AG6 C241 N31 C7 .
AG6 H241 C241 . .
AG6 C251 C241 C261 .
AG6 H251 C251 . .
AG6 H26 C251 . .
AG6 C261 C251 C271 .
AG6 H271 C261 . .
AG6 H281 C261 . .
AG6 C271 C261 O4 .
AG6 O51 C271 . .
AG6 O4 C271 . .
AG6 C7 C241 N2 .
AG6 O5 C7 . .
AG6 N2 C7 C8 .
AG6 HN2 N2 . .
AG6 C8 N2 C10 .
AG6 H8 C8 . .
AG6 C9 C8 C26 .
AG6 H19 C9 . .
AG6 H29 C9 . .
AG6 C26 C9 C24 .
AG6 C28 C26 C29 .
AG6 H28 C28 . .
AG6 C29 C28 C27 .
AG6 H29A C29 . .
AG6 C27 C29 C25 .
AG6 H27 C27 . .
AG6 C25 C27 H25 .
AG6 H25 C25 . .
AG6 C24 C26 H24 .
AG6 H24 C24 . .
AG6 C10 C8 N3 .
AG6 O6 C10 . .
AG6 N3 C10 C11 .
AG6 HN3 N3 . .
AG6 C11 N3 C15 .
AG6 H11 C11 . .
AG6 C12 C11 C13 .
AG6 H112 C12 . .
AG6 H212 C12 . .
AG6 C13 C12 C14 .
AG6 H113 C13 . .
AG6 H213 C13 . .
AG6 C14 C13 H114 .
AG6 H314 C14 . .
AG6 H214 C14 . .
AG6 H114 C14 . .
AG6 C15 C11 C22 .
AG6 H115 C15 . .
AG6 C22 C15 C23 .
AG6 H122 C22 . .
AG6 C23 C22 C30 .
AG6 O7 C23 . .
AG6 C30 C23 C32 .
AG6 C32 C30 C34 .
AG6 H32 C32 . .
AG6 C34 C32 C35 .
AG6 H34 C34 . .
AG6 C35 C34 C33 .
AG6 H35 C35 . .
AG6 C33 C35 C31 .
AG6 H33 C33 . .
AG6 C31 C33 H31 .
AG6 H31 C31 . END
AG6 C24 C25 . ADD
AG6 C30 C31 . ADD
AG6 C301 C311 . 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
AG6 C8 N2 single 1.450 0.020
AG6 HN2 N2 single 1.010 0.020
AG6 C11 N3 single 1.450 0.020
AG6 HN3 N3 single 1.010 0.020
AG6 O6 C10 double 1.220 0.020
AG6 N2 C7 single 1.330 0.020
AG6 O5 C7 double 1.220 0.020
AG6 C7 C241 single 1.500 0.020
AG6 O7 C23 double 1.220 0.020
AG6 C9 C8 single 1.524 0.020
AG6 H8 C8 single 1.099 0.020
AG6 H19 C9 single 1.092 0.020
AG6 H29 C9 single 1.092 0.020
AG6 C10 C8 single 1.500 0.020
AG6 N3 C10 single 1.330 0.020
AG6 C15 C11 single 1.510 0.020
AG6 H11 C11 single 1.099 0.020
AG6 C12 C11 single 1.524 0.020
AG6 H112 C12 single 1.092 0.020
AG6 H212 C12 single 1.092 0.020
AG6 C13 C12 single 1.524 0.020
AG6 H113 C13 single 1.092 0.020
AG6 H213 C13 single 1.092 0.020
AG6 C14 C13 single 1.513 0.020
AG6 H114 C14 single 1.059 0.020
AG6 H214 C14 single 1.059 0.020
AG6 H314 C14 single 1.059 0.020
AG6 C22 C15 double 1.330 0.020
AG6 C30 C23 single 1.500 0.020
AG6 C23 C22 single 1.475 0.020
AG6 H24 C24 single 1.083 0.020
AG6 C24 C25 single 1.390 0.020
AG6 H25 C25 single 1.083 0.020
AG6 C26 C9 single 1.511 0.020
AG6 C24 C26 double 1.390 0.020
AG6 C25 C27 double 1.390 0.020
AG6 H27 C27 single 1.083 0.020
AG6 C28 C26 single 1.390 0.020
AG6 H28 C28 single 1.083 0.020
AG6 C29 C28 double 1.390 0.020
AG6 C27 C29 single 1.390 0.020
AG6 H29A C29 single 1.083 0.020
AG6 C32 C30 double 1.390 0.020
AG6 C31 C33 double 1.390 0.020
AG6 C30 C31 single 1.390 0.020
AG6 H31 C31 single 1.083 0.020
AG6 C34 C32 single 1.390 0.020
AG6 H32 C32 single 1.083 0.020
AG6 C33 C35 single 1.390 0.020
AG6 H33 C33 single 1.083 0.020
AG6 H34 C34 single 1.083 0.020
AG6 C35 C34 double 1.390 0.020
AG6 H35 C35 single 1.083 0.020
AG6 C241 N31 single 1.450 0.020
AG6 C251 C241 single 1.524 0.020
AG6 H241 C241 single 1.099 0.020
AG6 C261 C251 single 1.524 0.020
AG6 H251 C251 single 1.092 0.020
AG6 H26 C251 single 1.092 0.020
AG6 H271 C261 single 1.092 0.020
AG6 C271 C261 single 1.510 0.020
AG6 H281 C261 single 1.092 0.020
AG6 O4 C271 deloc 1.250 0.020
AG6 O51 C271 deloc 1.250 0.020
AG6 H291 N31 single 1.010 0.020
AG6 N31 C281 single 1.330 0.020
AG6 O61 C281 single 1.454 0.020
AG6 C281 O71 double 1.220 0.020
AG6 C291 O61 single 1.426 0.020
AG6 H311 C291 single 1.092 0.020
AG6 H321 C291 single 1.092 0.020
AG6 C301 C291 single 1.511 0.020
AG6 C301 C311 double 1.390 0.020
AG6 C351 C301 single 1.390 0.020
AG6 C311 C321 single 1.390 0.020
AG6 C321 C331 double 1.390 0.020
AG6 C331 C341 single 1.390 0.020
AG6 C341 C351 double 1.390 0.020
AG6 H115 C15 single 1.077 0.020
AG6 H122 C22 single 1.077 0.020
AG6 H351 C311 single 1.083 0.020
AG6 H36 C321 single 1.083 0.020
AG6 H37 C331 single 1.083 0.020
AG6 H38 C341 single 1.083 0.020
AG6 H39 C351 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
AG6 O71 C281 O61 119.000 3.000
AG6 O71 C281 N31 123.000 3.000
AG6 O61 C281 N31 118.000 3.000
AG6 C281 O61 C291 120.000 3.000
AG6 O61 C291 H311 109.470 3.000
AG6 O61 C291 H321 109.470 3.000
AG6 O61 C291 C301 109.470 3.000
AG6 H311 C291 H321 107.900 3.000
AG6 H311 C291 C301 109.470 3.000
AG6 H321 C291 C301 109.470 3.000
AG6 C291 C301 C351 120.000 3.000
AG6 C291 C301 C311 120.000 3.000
AG6 C351 C301 C311 120.000 3.000
AG6 C301 C351 H39 120.000 3.000
AG6 C301 C351 C341 120.000 3.000
AG6 H39 C351 C341 120.000 3.000
AG6 C351 C341 H38 120.000 3.000
AG6 C351 C341 C331 120.000 3.000
AG6 H38 C341 C331 120.000 3.000
AG6 C341 C331 H37 120.000 3.000
AG6 C341 C331 C321 120.000 3.000
AG6 H37 C331 C321 120.000 3.000
AG6 C331 C321 H36 120.000 3.000
AG6 C331 C321 C311 120.000 3.000
AG6 H36 C321 C311 120.000 3.000
AG6 C321 C311 H351 120.000 3.000
AG6 C321 C311 C301 120.000 3.000
AG6 H351 C311 C301 120.000 3.000
AG6 C281 N31 H291 120.000 3.000
AG6 C281 N31 C241 121.500 3.000
AG6 H291 N31 C241 118.500 3.000
AG6 N31 C241 H241 108.550 3.000
AG6 N31 C241 C251 110.000 3.000
AG6 N31 C241 C7 111.600 3.000
AG6 H241 C241 C251 108.340 3.000
AG6 H241 C241 C7 108.810 3.000
AG6 C251 C241 C7 109.470 3.000
AG6 C241 C251 H251 109.470 3.000
AG6 C241 C251 H26 109.470 3.000
AG6 C241 C251 C261 111.000 3.000
AG6 H251 C251 H26 107.900 3.000
AG6 H251 C251 C261 109.470 3.000
AG6 H26 C251 C261 109.470 3.000
AG6 C251 C261 H271 109.470 3.000
AG6 C251 C261 H281 109.470 3.000
AG6 C251 C261 C271 109.470 3.000
AG6 H271 C261 H281 107.900 3.000
AG6 H271 C261 C271 109.470 3.000
AG6 H281 C261 C271 109.470 3.000
AG6 C261 C271 O51 118.500 3.000
AG6 C261 C271 O4 118.500 3.000
AG6 O51 C271 O4 123.000 3.000
AG6 C241 C7 O5 120.500 3.000
AG6 C241 C7 N2 116.500 3.000
AG6 O5 C7 N2 123.000 3.000
AG6 C7 N2 HN2 120.000 3.000
AG6 C7 N2 C8 121.500 3.000
AG6 HN2 N2 C8 118.500 3.000
AG6 N2 C8 H8 108.550 3.000
AG6 N2 C8 C9 110.000 3.000
AG6 N2 C8 C10 111.600 3.000
AG6 H8 C8 C9 108.340 3.000
AG6 H8 C8 C10 108.810 3.000
AG6 C9 C8 C10 109.470 3.000
AG6 C8 C9 H19 109.470 3.000
AG6 C8 C9 H29 109.470 3.000
AG6 C8 C9 C26 109.470 3.000
AG6 H19 C9 H29 107.900 3.000
AG6 H19 C9 C26 109.470 3.000
AG6 H29 C9 C26 109.470 3.000
AG6 C9 C26 C28 120.000 3.000
AG6 C9 C26 C24 120.000 3.000
AG6 C28 C26 C24 120.000 3.000
AG6 C26 C28 H28 120.000 3.000
AG6 C26 C28 C29 120.000 3.000
AG6 H28 C28 C29 120.000 3.000
AG6 C28 C29 H29A 120.000 3.000
AG6 C28 C29 C27 120.000 3.000
AG6 H29A C29 C27 120.000 3.000
AG6 C29 C27 H27 120.000 3.000
AG6 C29 C27 C25 120.000 3.000
AG6 H27 C27 C25 120.000 3.000
AG6 C27 C25 H25 120.000 3.000
AG6 C27 C25 C24 120.000 3.000
AG6 H25 C25 C24 120.000 3.000
AG6 C26 C24 H24 120.000 3.000
AG6 C26 C24 C25 120.000 3.000
AG6 H24 C24 C25 120.000 3.000
AG6 C8 C10 O6 120.500 3.000
AG6 C8 C10 N3 116.500 3.000
AG6 O6 C10 N3 123.000 3.000
AG6 C10 N3 HN3 120.000 3.000
AG6 C10 N3 C11 121.500 3.000
AG6 HN3 N3 C11 118.500 3.000
AG6 N3 C11 H11 108.550 3.000
AG6 N3 C11 C12 110.000 3.000
AG6 N3 C11 C15 111.600 3.000
AG6 H11 C11 C12 108.340 3.000
AG6 H11 C11 C15 108.810 3.000
AG6 C12 C11 C15 109.470 3.000
AG6 C11 C12 H112 109.470 3.000
AG6 C11 C12 H212 109.470 3.000
AG6 C11 C12 C13 111.000 3.000
AG6 H112 C12 H212 107.900 3.000
AG6 H112 C12 C13 109.470 3.000
AG6 H212 C12 C13 109.470 3.000
AG6 C12 C13 H113 109.470 3.000
AG6 C12 C13 H213 109.470 3.000
AG6 C12 C13 C14 111.000 3.000
AG6 H113 C13 H213 107.900 3.000
AG6 H113 C13 C14 109.470 3.000
AG6 H213 C13 C14 109.470 3.000
AG6 C13 C14 H314 109.470 3.000
AG6 C13 C14 H214 109.470 3.000
AG6 C13 C14 H114 109.470 3.000
AG6 H314 C14 H214 109.470 3.000
AG6 H314 C14 H114 109.470 3.000
AG6 H214 C14 H114 109.470 3.000
AG6 C11 C15 H115 120.000 3.000
AG6 C11 C15 C22 120.000 3.000
AG6 H115 C15 C22 120.000 3.000
AG6 C15 C22 H122 120.000 3.000
AG6 C15 C22 C23 120.000 3.000
AG6 H122 C22 C23 120.000 3.000
AG6 C22 C23 O7 120.500 3.000
AG6 C22 C23 C30 120.000 3.000
AG6 O7 C23 C30 120.500 3.000
AG6 C23 C30 C32 120.000 3.000
AG6 C23 C30 C31 120.000 3.000
AG6 C32 C30 C31 120.000 3.000
AG6 C30 C32 H32 120.000 3.000
AG6 C30 C32 C34 120.000 3.000
AG6 H32 C32 C34 120.000 3.000
AG6 C32 C34 H34 120.000 3.000
AG6 C32 C34 C35 120.000 3.000
AG6 H34 C34 C35 120.000 3.000
AG6 C34 C35 H35 120.000 3.000
AG6 C34 C35 C33 120.000 3.000
AG6 H35 C35 C33 120.000 3.000
AG6 C35 C33 H33 120.000 3.000
AG6 C35 C33 C31 120.000 3.000
AG6 H33 C33 C31 120.000 3.000
AG6 C33 C31 H31 120.000 3.000
AG6 C33 C31 C30 120.000 3.000
AG6 H31 C31 C30 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
AG6 var_1 O71 C281 O61 C291 -0.014 20.000 1
AG6 var_2 C281 O61 C291 C301 179.998 20.000 1
AG6 var_3 O61 C291 C301 C351 -90.296 20.000 2
AG6 CONST_1 C291 C301 C311 C321 180.000 0.000 0
AG6 CONST_2 C291 C301 C351 C341 180.000 0.000 0
AG6 CONST_3 C301 C351 C341 C331 0.000 0.000 0
AG6 CONST_4 C351 C341 C331 C321 0.000 0.000 0
AG6 CONST_5 C341 C331 C321 C311 0.000 0.000 0
AG6 CONST_6 C331 C321 C311 C301 0.000 0.000 0
AG6 CONST_7 O71 C281 N31 C241 0.000 0.000 0
AG6 var_4 C281 N31 C241 C7 -155.026 20.000 3
AG6 var_5 N31 C241 C251 C261 -64.990 20.000 3
AG6 var_6 C241 C251 C261 C271 179.991 20.000 3
AG6 var_7 C251 C261 C271 O4 -179.989 20.000 3
AG6 var_8 N31 C241 C7 N2 179.955 20.000 3
AG6 CONST_8 C241 C7 N2 C8 180.000 0.000 0
AG6 var_9 C7 N2 C8 C10 -155.229 20.000 3
AG6 var_10 N2 C8 C9 C26 -64.946 20.000 3
AG6 var_11 C8 C9 C26 C24 89.991 20.000 2
AG6 CONST_9 C9 C26 C28 C29 180.000 0.000 0
AG6 CONST_10 C26 C28 C29 C27 0.000 0.000 0
AG6 CONST_11 C28 C29 C27 C25 0.000 0.000 0
AG6 CONST_12 C29 C27 C25 C24 0.000 0.000 0
AG6 CONST_13 C9 C26 C24 C25 180.000 0.000 0
AG6 CONST_14 C26 C24 C25 C27 0.000 0.000 0
AG6 var_12 N2 C8 C10 N3 -179.936 20.000 3
AG6 CONST_15 C8 C10 N3 C11 180.000 0.000 0
AG6 var_13 C10 N3 C11 C15 -155.060 20.000 3
AG6 var_14 N3 C11 C12 C13 -65.001 20.000 3
AG6 var_15 C11 C12 C13 C14 180.000 20.000 3
AG6 var_16 C12 C13 C14 H114 179.989 20.000 3
AG6 var_17 N3 C11 C15 C22 132.267 20.000 1
AG6 CONST_16 C11 C15 C22 C23 14.468 0.000 0
AG6 var_18 C15 C22 C23 C30 -173.968 20.000 1
AG6 var_19 C22 C23 C30 C32 179.959 20.000 1
AG6 CONST_17 C23 C30 C31 C33 180.000 0.000 0
AG6 CONST_18 C23 C30 C32 C34 180.000 0.000 0
AG6 CONST_19 C30 C32 C34 C35 0.000 0.000 0
AG6 CONST_20 C32 C34 C35 C33 0.000 0.000 0
AG6 CONST_21 C34 C35 C33 C31 0.000 0.000 0
AG6 CONST_22 C35 C33 C31 C30 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
AG6 chir_01 C8 N2 C9 C10 negativ
AG6 chir_02 C11 N3 C12 C15 negativ
AG6 chir_03 C241 C7 N31 C251 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
AG6 plan-1 N2 0.020
AG6 plan-1 C7 0.020
AG6 plan-1 C8 0.020
AG6 plan-1 HN2 0.020
AG6 plan-2 N3 0.020
AG6 plan-2 C10 0.020
AG6 plan-2 C11 0.020
AG6 plan-2 HN3 0.020
AG6 plan-3 C7 0.020
AG6 plan-3 N2 0.020
AG6 plan-3 O5 0.020
AG6 plan-3 C241 0.020
AG6 plan-3 HN2 0.020
AG6 plan-4 C10 0.020
AG6 plan-4 N3 0.020
AG6 plan-4 O6 0.020
AG6 plan-4 C8 0.020
AG6 plan-4 HN3 0.020
AG6 plan-5 C15 0.020
AG6 plan-5 C11 0.020
AG6 plan-5 C22 0.020
AG6 plan-5 H115 0.020
AG6 plan-5 C23 0.020
AG6 plan-5 H122 0.020
AG6 plan-6 C23 0.020
AG6 plan-6 O7 0.020
AG6 plan-6 C22 0.020
AG6 plan-6 C30 0.020
AG6 plan-6 H122 0.020
AG6 plan-7 C24 0.020
AG6 plan-7 C25 0.020
AG6 plan-7 C26 0.020
AG6 plan-7 H24 0.020
AG6 plan-7 C27 0.020
AG6 plan-7 C28 0.020
AG6 plan-7 C29 0.020
AG6 plan-7 H25 0.020
AG6 plan-7 C9 0.020
AG6 plan-7 H27 0.020
AG6 plan-7 H28 0.020
AG6 plan-7 H29A 0.020
AG6 plan-8 C30 0.020
AG6 plan-8 C23 0.020
AG6 plan-8 C31 0.020
AG6 plan-8 C32 0.020
AG6 plan-8 C33 0.020
AG6 plan-8 C34 0.020
AG6 plan-8 C35 0.020
AG6 plan-8 H31 0.020
AG6 plan-8 H32 0.020
AG6 plan-8 H33 0.020
AG6 plan-8 H34 0.020
AG6 plan-8 H35 0.020
AG6 plan-9 N31 0.020
AG6 plan-9 C241 0.020
AG6 plan-9 C281 0.020
AG6 plan-9 H291 0.020
AG6 plan-10 C271 0.020
AG6 plan-10 C261 0.020
AG6 plan-10 O4 0.020
AG6 plan-10 O51 0.020
AG6 plan-11 C281 0.020
AG6 plan-11 N31 0.020
AG6 plan-11 O61 0.020
AG6 plan-11 O71 0.020
AG6 plan-11 H291 0.020
AG6 plan-12 C301 0.020
AG6 plan-12 C291 0.020
AG6 plan-12 C311 0.020
AG6 plan-12 C351 0.020
AG6 plan-12 C321 0.020
AG6 plan-12 C331 0.020
AG6 plan-12 C341 0.020
AG6 plan-12 H351 0.020
AG6 plan-12 H36 0.020
AG6 plan-12 H37 0.020
AG6 plan-12 H38 0.020
AG6 plan-12 H39 0.020
# ------------------------------------------------------
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