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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
ACR ACR 'ALPHA-ACARBOSE ' non-polymer 87 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACR
#
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
ACR O6D O OH1 0.000 0.000 0.000 0.000
ACR HOD6 H H 0.000 -0.525 -0.697 0.416
ACR C6D C CH2 0.000 -0.792 0.670 -0.981
ACR H6D1 H H 0.000 -1.669 1.110 -0.501
ACR H6D2 H H 0.000 -1.115 -0.046 -1.739
ACR C5D C CH1 0.000 0.037 1.774 -1.641
ACR H5D H H 0.000 0.424 2.453 -0.868
ACR O5D O O2 0.000 1.130 1.188 -2.351
ACR C1D C CH1 0.000 1.989 2.137 -2.987
ACR H1D H H 0.000 2.810 1.609 -3.491
ACR O1D O OH1 0.000 2.525 3.026 -2.005
ACR HOD1 H H 0.000 3.030 2.520 -1.355
ACR C4D C CH1 0.000 -0.842 2.560 -2.617
ACR H4D H H 0.000 -1.263 1.875 -3.366
ACR C3D C CH1 0.000 0.010 3.623 -3.317
ACR H3D H H 0.000 0.389 4.338 -2.574
ACR O3D O OH1 0.000 -0.784 4.313 -4.283
ACR HOD3 H H 0.000 -0.242 4.978 -4.729
ACR C2D C CH1 0.000 1.188 2.937 -4.017
ACR H2D H H 0.000 0.810 2.260 -4.795
ACR O2D O OH1 0.000 2.030 3.927 -4.612
ACR HOD2 H H 0.000 2.776 3.494 -5.049
ACR O4D O O2 0.000 -1.903 3.195 -1.900
ACR C1C C CH1 0.000 -3.058 3.469 -2.695
ACR H1C H H 0.000 -2.750 3.943 -3.638
ACR O5C O O2 0.000 -3.744 2.248 -2.977
ACR C5C C CH1 0.000 -4.167 1.534 -1.815
ACR H5C H H 0.000 -3.293 1.297 -1.192
ACR C6C C CH2 0.000 -4.861 0.237 -2.237
ACR H6C1 H H 0.000 -5.685 0.469 -2.915
ACR H6C2 H H 0.000 -5.251 -0.271 -1.352
ACR O6C O OH1 0.000 -3.921 -0.612 -2.900
ACR HOC6 H H 0.000 -4.359 -1.432 -3.166
ACR C4C C CH1 0.000 -5.145 2.398 -1.015
ACR H4C H H 0.000 -6.038 2.601 -1.623
ACR C3C C CH1 0.000 -4.464 3.720 -0.648
ACR H3C H H 0.000 -3.601 3.521 0.002
ACR O3C O OH1 0.000 -5.393 4.563 0.036
ACR HOC3 H H 0.000 -4.963 5.400 0.261
ACR C2C C CH1 0.000 -3.991 4.412 -1.930
ACR H2C H H 0.000 -4.860 4.657 -2.557
ACR O2C O OH1 0.000 -3.290 5.610 -1.595
ACR HOC2 H H 0.000 -2.989 6.044 -2.405
ACR O4C O O2 0.000 -5.526 1.710 0.178
ACR C1B C CH1 0.000 -6.792 2.112 0.703
ACR H1B H H 0.000 -6.845 3.210 0.732
ACR O5B O O2 0.000 -7.836 1.607 -0.131
ACR C5B C CH1 0.000 -7.843 0.183 -0.259
ACR H5B H H 0.000 -6.882 -0.151 -0.675
ACR C6B C CH3 0.000 -8.979 -0.240 -1.192
ACR H6B3 H H 0.000 -8.884 0.266 -2.118
ACR H6B2 H H 0.000 -8.933 -1.285 -1.356
ACR H6B1 H H 0.000 -9.910 0.006 -0.751
ACR C4B C CH1 0.000 -8.050 -0.450 1.119
ACR H4B H H 0.000 -9.029 -0.149 1.519
ACR C3B C CH1 0.000 -6.944 0.025 2.063
ACR H3B H H 0.000 -5.969 -0.320 1.691
ACR O3B O OH1 0.000 -7.170 -0.504 3.372
ACR HOB3 H H 0.000 -6.474 -0.196 3.968
ACR C2B C CH1 0.000 -6.958 1.556 2.119
ACR H2B H H 0.000 -7.913 1.900 2.540
ACR O2B O OH1 0.000 -5.883 2.014 2.941
ACR HOB2 H H 0.000 -5.890 2.980 2.972
ACR N4B N NH1 0.000 -7.999 -1.914 0.999
ACR HN4 H H 0.000 -7.451 -2.412 0.312
ACR C1A C CH1 0.000 -8.851 -2.556 2.010
ACR H1A H H 0.000 -8.775 -2.001 2.955
ACR C7A C C1 0.000 -10.276 -2.543 1.540
ACR H7A H H 0.000 -10.649 -1.643 1.081
ACR C5A C C 0.000 -11.085 -3.547 1.651
ACR C6A C CH2 0.000 -12.493 -3.379 1.141
ACR H6A1 H H 0.000 -13.198 -3.529 1.962
ACR H6A2 H H 0.000 -12.687 -4.117 0.359
ACR O6A O OH1 0.000 -12.653 -2.063 0.607
ACR HOA6 H H 0.000 -13.556 -1.957 0.280
ACR C4A C CH1 0.000 -10.709 -4.867 2.257
ACR H4A H H 0.000 -11.523 -5.215 2.907
ACR O4A O OH1 0.000 -10.495 -5.823 1.215
ACR HOA4 H H 0.000 -11.303 -5.915 0.692
ACR C3A C CH1 0.000 -9.428 -4.723 3.081
ACR H3A H H 0.000 -9.053 -5.718 3.360
ACR O3A O OH1 0.000 -9.700 -3.963 4.261
ACR HOA3 H H 0.000 -10.360 -4.424 4.796
ACR C2A C CH1 0.000 -8.381 -3.996 2.229
ACR H2A H H 0.000 -7.414 -3.994 2.752
ACR O2A O OH1 0.000 -8.246 -4.654 0.967
ACR HOA2 H H 0.000 -7.949 -5.563 1.109
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
ACR O6D n/a C6D START
ACR HOD6 O6D . .
ACR C6D O6D C5D .
ACR H6D1 C6D . .
ACR H6D2 C6D . .
ACR C5D C6D C4D .
ACR H5D C5D . .
ACR O5D C5D C1D .
ACR C1D O5D O1D .
ACR H1D C1D . .
ACR O1D C1D HOD1 .
ACR HOD1 O1D . .
ACR C4D C5D O4D .
ACR H4D C4D . .
ACR C3D C4D C2D .
ACR H3D C3D . .
ACR O3D C3D HOD3 .
ACR HOD3 O3D . .
ACR C2D C3D O2D .
ACR H2D C2D . .
ACR O2D C2D HOD2 .
ACR HOD2 O2D . .
ACR O4D C4D C1C .
ACR C1C O4D O5C .
ACR H1C C1C . .
ACR O5C C1C C5C .
ACR C5C O5C C4C .
ACR H5C C5C . .
ACR C6C C5C O6C .
ACR H6C1 C6C . .
ACR H6C2 C6C . .
ACR O6C C6C HOC6 .
ACR HOC6 O6C . .
ACR C4C C5C O4C .
ACR H4C C4C . .
ACR C3C C4C C2C .
ACR H3C C3C . .
ACR O3C C3C HOC3 .
ACR HOC3 O3C . .
ACR C2C C3C O2C .
ACR H2C C2C . .
ACR O2C C2C HOC2 .
ACR HOC2 O2C . .
ACR O4C C4C C1B .
ACR C1B O4C O5B .
ACR H1B C1B . .
ACR O5B C1B C5B .
ACR C5B O5B C4B .
ACR H5B C5B . .
ACR C6B C5B H6B1 .
ACR H6B3 C6B . .
ACR H6B2 C6B . .
ACR H6B1 C6B . .
ACR C4B C5B N4B .
ACR H4B C4B . .
ACR C3B C4B C2B .
ACR H3B C3B . .
ACR O3B C3B HOB3 .
ACR HOB3 O3B . .
ACR C2B C3B O2B .
ACR H2B C2B . .
ACR O2B C2B HOB2 .
ACR HOB2 O2B . .
ACR N4B C4B C1A .
ACR HN4 N4B . .
ACR C1A N4B C7A .
ACR H1A C1A . .
ACR C7A C1A C5A .
ACR H7A C7A . .
ACR C5A C7A C4A .
ACR C6A C5A O6A .
ACR H6A1 C6A . .
ACR H6A2 C6A . .
ACR O6A C6A HOA6 .
ACR HOA6 O6A . .
ACR C4A C5A C3A .
ACR H4A C4A . .
ACR O4A C4A HOA4 .
ACR HOA4 O4A . .
ACR C3A C4A C2A .
ACR H3A C3A . .
ACR O3A C3A HOA3 .
ACR HOA3 O3A . .
ACR C2A C3A O2A .
ACR H2A C2A . .
ACR O2A C2A HOA2 .
ACR HOA2 O2A . END
ACR C1A C2A . ADD
ACR C1B C2B . ADD
ACR C1C C2C . ADD
ACR C1D C2D . 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
ACR C1A C2A single 1.524 0.020
ACR C7A C1A single 1.510 0.020
ACR C1A N4B single 1.450 0.020
ACR H1A C1A single 1.099 0.020
ACR C2A C3A single 1.524 0.020
ACR O2A C2A single 1.432 0.020
ACR H2A C2A single 1.099 0.020
ACR C3A C4A single 1.524 0.020
ACR O3A C3A single 1.432 0.020
ACR H3A C3A single 1.099 0.020
ACR C4A C5A single 1.500 0.020
ACR O4A C4A single 1.432 0.020
ACR H4A C4A single 1.099 0.020
ACR C6A C5A single 1.510 0.020
ACR C5A C7A double 1.340 0.020
ACR O6A C6A single 1.432 0.020
ACR H6A1 C6A single 1.092 0.020
ACR H6A2 C6A single 1.092 0.020
ACR H7A C7A single 1.077 0.020
ACR HOA2 O2A single 0.967 0.020
ACR HOA3 O3A single 0.967 0.020
ACR HOA4 O4A single 0.967 0.020
ACR HOA6 O6A single 0.967 0.020
ACR C1B C2B single 1.524 0.020
ACR O5B C1B single 1.426 0.020
ACR C1B O4C single 1.426 0.020
ACR H1B C1B single 1.099 0.020
ACR C2B C3B single 1.524 0.020
ACR O2B C2B single 1.432 0.020
ACR H2B C2B single 1.099 0.020
ACR C3B C4B single 1.524 0.020
ACR O3B C3B single 1.432 0.020
ACR H3B C3B single 1.099 0.020
ACR C4B C5B single 1.524 0.020
ACR N4B C4B single 1.450 0.020
ACR H4B C4B single 1.099 0.020
ACR C6B C5B single 1.524 0.020
ACR C5B O5B single 1.426 0.020
ACR H5B C5B single 1.099 0.020
ACR H6B1 C6B single 1.059 0.020
ACR H6B2 C6B single 1.059 0.020
ACR H6B3 C6B single 1.059 0.020
ACR HN4 N4B single 1.010 0.020
ACR HOB2 O2B single 0.967 0.020
ACR HOB3 O3B single 0.967 0.020
ACR C1C C2C single 1.524 0.020
ACR O5C C1C single 1.426 0.020
ACR C1C O4D single 1.426 0.020
ACR H1C C1C single 1.099 0.020
ACR C2C C3C single 1.524 0.020
ACR O2C C2C single 1.432 0.020
ACR H2C C2C single 1.099 0.020
ACR C3C C4C single 1.524 0.020
ACR O3C C3C single 1.432 0.020
ACR H3C C3C single 1.099 0.020
ACR C4C C5C single 1.524 0.020
ACR O4C C4C single 1.426 0.020
ACR H4C C4C single 1.099 0.020
ACR C6C C5C single 1.524 0.020
ACR C5C O5C single 1.426 0.020
ACR H5C C5C single 1.099 0.020
ACR O6C C6C single 1.432 0.020
ACR H6C1 C6C single 1.092 0.020
ACR H6C2 C6C single 1.092 0.020
ACR HOC2 O2C single 0.967 0.020
ACR HOC3 O3C single 0.967 0.020
ACR HOC6 O6C single 0.967 0.020
ACR C1D C2D single 1.524 0.020
ACR O1D C1D single 1.432 0.020
ACR C1D O5D single 1.426 0.020
ACR H1D C1D single 1.099 0.020
ACR C2D C3D single 1.524 0.020
ACR O2D C2D single 1.432 0.020
ACR H2D C2D single 1.099 0.020
ACR C3D C4D single 1.524 0.020
ACR O3D C3D single 1.432 0.020
ACR H3D C3D single 1.099 0.020
ACR C4D C5D single 1.524 0.020
ACR O4D C4D single 1.426 0.020
ACR H4D C4D single 1.099 0.020
ACR C5D C6D single 1.524 0.020
ACR O5D C5D single 1.426 0.020
ACR H5D C5D single 1.099 0.020
ACR C6D O6D single 1.432 0.020
ACR H6D1 C6D single 1.092 0.020
ACR H6D2 C6D single 1.092 0.020
ACR HOD1 O1D single 0.967 0.020
ACR HOD2 O2D single 0.967 0.020
ACR HOD3 O3D single 0.967 0.020
ACR HOD6 O6D single 0.967 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
ACR HOD6 O6D C6D 109.470 3.000
ACR O6D C6D H6D1 109.470 3.000
ACR O6D C6D H6D2 109.470 3.000
ACR O6D C6D C5D 109.470 3.000
ACR H6D1 C6D H6D2 107.900 3.000
ACR H6D1 C6D C5D 109.470 3.000
ACR H6D2 C6D C5D 109.470 3.000
ACR C6D C5D H5D 108.340 3.000
ACR C6D C5D O5D 109.470 3.000
ACR C6D C5D C4D 111.000 3.000
ACR H5D C5D O5D 109.470 3.000
ACR H5D C5D C4D 108.340 3.000
ACR O5D C5D C4D 109.470 3.000
ACR C5D O5D C1D 111.800 3.000
ACR O5D C1D H1D 109.470 3.000
ACR O5D C1D O1D 109.470 3.000
ACR O5D C1D C2D 109.470 3.000
ACR H1D C1D O1D 109.470 3.000
ACR H1D C1D C2D 108.340 3.000
ACR O1D C1D C2D 109.470 3.000
ACR C1D O1D HOD1 109.470 3.000
ACR C5D C4D H4D 108.340 3.000
ACR C5D C4D C3D 111.000 3.000
ACR C5D C4D O4D 109.470 3.000
ACR H4D C4D C3D 108.340 3.000
ACR H4D C4D O4D 109.470 3.000
ACR C3D C4D O4D 109.470 3.000
ACR C4D C3D H3D 108.340 3.000
ACR C4D C3D O3D 109.470 3.000
ACR C4D C3D C2D 111.000 3.000
ACR H3D C3D O3D 109.470 3.000
ACR H3D C3D C2D 108.340 3.000
ACR O3D C3D C2D 109.470 3.000
ACR C3D O3D HOD3 109.470 3.000
ACR C3D C2D H2D 108.340 3.000
ACR C3D C2D O2D 109.470 3.000
ACR C3D C2D C1D 111.000 3.000
ACR H2D C2D O2D 109.470 3.000
ACR H2D C2D C1D 108.340 3.000
ACR O2D C2D C1D 109.470 3.000
ACR C2D O2D HOD2 109.470 3.000
ACR C4D O4D C1C 111.800 3.000
ACR O4D C1C H1C 109.470 3.000
ACR O4D C1C O5C 109.470 3.000
ACR O4D C1C C2C 109.470 3.000
ACR H1C C1C O5C 109.470 3.000
ACR H1C C1C C2C 108.340 3.000
ACR O5C C1C C2C 109.470 3.000
ACR C1C O5C C5C 111.800 3.000
ACR O5C C5C H5C 109.470 3.000
ACR O5C C5C C6C 109.470 3.000
ACR O5C C5C C4C 109.470 3.000
ACR H5C C5C C6C 108.340 3.000
ACR H5C C5C C4C 108.340 3.000
ACR C6C C5C C4C 111.000 3.000
ACR C5C C6C H6C1 109.470 3.000
ACR C5C C6C H6C2 109.470 3.000
ACR C5C C6C O6C 109.470 3.000
ACR H6C1 C6C H6C2 107.900 3.000
ACR H6C1 C6C O6C 109.470 3.000
ACR H6C2 C6C O6C 109.470 3.000
ACR C6C O6C HOC6 109.470 3.000
ACR C5C C4C H4C 108.340 3.000
ACR C5C C4C C3C 111.000 3.000
ACR C5C C4C O4C 109.470 3.000
ACR H4C C4C C3C 108.340 3.000
ACR H4C C4C O4C 109.470 3.000
ACR C3C C4C O4C 109.470 3.000
ACR C4C C3C H3C 108.340 3.000
ACR C4C C3C O3C 109.470 3.000
ACR C4C C3C C2C 111.000 3.000
ACR H3C C3C O3C 109.470 3.000
ACR H3C C3C C2C 108.340 3.000
ACR O3C C3C C2C 109.470 3.000
ACR C3C O3C HOC3 109.470 3.000
ACR C3C C2C H2C 108.340 3.000
ACR C3C C2C O2C 109.470 3.000
ACR C3C C2C C1C 111.000 3.000
ACR H2C C2C O2C 109.470 3.000
ACR H2C C2C C1C 108.340 3.000
ACR O2C C2C C1C 109.470 3.000
ACR C2C O2C HOC2 109.470 3.000
ACR C4C O4C C1B 111.800 3.000
ACR O4C C1B H1B 109.470 3.000
ACR O4C C1B O5B 109.470 3.000
ACR O4C C1B C2B 109.470 3.000
ACR H1B C1B O5B 109.470 3.000
ACR H1B C1B C2B 108.340 3.000
ACR O5B C1B C2B 109.470 3.000
ACR C1B O5B C5B 111.800 3.000
ACR O5B C5B H5B 109.470 3.000
ACR O5B C5B C6B 109.470 3.000
ACR O5B C5B C4B 109.470 3.000
ACR H5B C5B C6B 108.340 3.000
ACR H5B C5B C4B 108.340 3.000
ACR C6B C5B C4B 111.000 3.000
ACR C5B C6B H6B3 109.470 3.000
ACR C5B C6B H6B2 109.470 3.000
ACR C5B C6B H6B1 109.470 3.000
ACR H6B3 C6B H6B2 109.470 3.000
ACR H6B3 C6B H6B1 109.470 3.000
ACR H6B2 C6B H6B1 109.470 3.000
ACR C5B C4B H4B 108.340 3.000
ACR C5B C4B C3B 111.000 3.000
ACR C5B C4B N4B 110.000 3.000
ACR H4B C4B C3B 108.340 3.000
ACR H4B C4B N4B 108.550 3.000
ACR C3B C4B N4B 110.000 3.000
ACR C4B C3B H3B 108.340 3.000
ACR C4B C3B O3B 109.470 3.000
ACR C4B C3B C2B 111.000 3.000
ACR H3B C3B O3B 109.470 3.000
ACR H3B C3B C2B 108.340 3.000
ACR O3B C3B C2B 109.470 3.000
ACR C3B O3B HOB3 109.470 3.000
ACR C3B C2B H2B 108.340 3.000
ACR C3B C2B O2B 109.470 3.000
ACR C3B C2B C1B 111.000 3.000
ACR H2B C2B O2B 109.470 3.000
ACR H2B C2B C1B 108.340 3.000
ACR O2B C2B C1B 109.470 3.000
ACR C2B O2B HOB2 109.470 3.000
ACR C4B N4B HN4 118.500 3.000
ACR C4B N4B C1A 120.000 3.000
ACR HN4 N4B C1A 118.500 3.000
ACR N4B C1A H1A 108.550 3.000
ACR N4B C1A C7A 111.600 3.000
ACR N4B C1A C2A 110.000 3.000
ACR H1A C1A C7A 108.810 3.000
ACR H1A C1A C2A 108.340 3.000
ACR C7A C1A C2A 109.470 3.000
ACR C1A C7A H7A 120.000 3.000
ACR C1A C7A C5A 120.500 3.000
ACR H7A C7A C5A 120.000 3.000
ACR C7A C5A C6A 120.000 3.000
ACR C7A C5A C4A 120.000 3.000
ACR C6A C5A C4A 120.000 3.000
ACR C5A C6A H6A1 109.470 3.000
ACR C5A C6A H6A2 109.470 3.000
ACR C5A C6A O6A 109.500 3.000
ACR H6A1 C6A H6A2 107.900 3.000
ACR H6A1 C6A O6A 109.470 3.000
ACR H6A2 C6A O6A 109.470 3.000
ACR C6A O6A HOA6 109.470 3.000
ACR C5A C4A H4A 108.810 3.000
ACR C5A C4A O4A 109.470 3.000
ACR C5A C4A C3A 109.470 3.000
ACR H4A C4A O4A 109.470 3.000
ACR H4A C4A C3A 108.340 3.000
ACR O4A C4A C3A 109.470 3.000
ACR C4A O4A HOA4 109.470 3.000
ACR C4A C3A H3A 108.340 3.000
ACR C4A C3A O3A 109.470 3.000
ACR C4A C3A C2A 111.000 3.000
ACR H3A C3A O3A 109.470 3.000
ACR H3A C3A C2A 108.340 3.000
ACR O3A C3A C2A 109.470 3.000
ACR C3A O3A HOA3 109.470 3.000
ACR C3A C2A H2A 108.340 3.000
ACR C3A C2A O2A 109.470 3.000
ACR C3A C2A C1A 111.000 3.000
ACR H2A C2A O2A 109.470 3.000
ACR H2A C2A C1A 108.340 3.000
ACR O2A C2A C1A 109.470 3.000
ACR C2A O2A HOA2 109.470 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
ACR var_1 HOD6 O6D C6D C5D -179.971 20.000 1
ACR var_2 O6D C6D C5D C4D -175.820 20.000 3
ACR var_3 C6D C5D O5D C1D 180.000 20.000 1
ACR var_4 C5D O5D C1D O1D 60.000 20.000 1
ACR var_5 O5D C1D C2D C3D 60.000 20.000 3
ACR var_6 O5D C1D O1D HOD1 60.042 20.000 1
ACR var_7 C6D C5D C4D O4D 60.000 20.000 3
ACR var_8 C5D C4D C3D C2D 60.000 20.000 3
ACR var_9 C4D C3D O3D HOD3 -179.513 20.000 1
ACR var_10 C4D C3D C2D O2D 180.000 20.000 3
ACR var_11 C3D C2D O2D HOD2 179.695 20.000 1
ACR var_12 C5D C4D O4D C1C -155.238 20.000 1
ACR var_13 C4D O4D C1C O5C 72.588 20.000 1
ACR var_14 O4D C1C C2C C3C -60.000 20.000 3
ACR var_15 O4D C1C O5C C5C 60.000 20.000 1
ACR var_16 C1C O5C C5C C4C 60.000 20.000 1
ACR var_17 O5C C5C C6C O6C 64.260 20.000 3
ACR var_18 C5C C6C O6C HOC6 -179.992 20.000 1
ACR var_19 O5C C5C C4C O4C 180.000 20.000 3
ACR var_20 C5C C4C C3C C2C 60.000 20.000 3
ACR var_21 C4C C3C O3C HOC3 -179.569 20.000 1
ACR var_22 C4C C3C C2C O2C 180.000 20.000 3
ACR var_23 C3C C2C O2C HOC2 179.779 20.000 1
ACR var_24 C5C C4C O4C C1B -155.173 20.000 1
ACR var_25 C4C O4C C1B O5B 72.549 20.000 1
ACR var_26 O4C C1B C2B C3B -60.000 20.000 3
ACR var_27 O4C C1B O5B C5B 60.000 20.000 1
ACR var_28 C1B O5B C5B C4B 60.000 20.000 1
ACR var_29 O5B C5B C6B H6B1 -64.947 20.000 3
ACR var_30 O5B C5B C4B N4B 180.000 20.000 3
ACR var_31 C5B C4B C3B C2B 60.000 20.000 3
ACR var_32 C4B C3B O3B HOB3 -179.535 20.000 1
ACR var_33 C4B C3B C2B O2B 180.000 20.000 3
ACR var_34 C3B C2B O2B HOB2 179.680 20.000 1
ACR var_35 C5B C4B N4B C1A -149.598 20.000 3
ACR var_36 C4B N4B C1A C7A 81.183 20.000 3
ACR var_37 N4B C1A C2A C3A 180.000 20.000 3
ACR var_38 N4B C1A C7A C5A 150.000 20.000 1
ACR var_39 C1A C7A C5A C4A 0.000 20.000 1
ACR var_40 C7A C5A C6A O6A -0.052 20.000 3
ACR var_41 C5A C6A O6A HOA6 179.961 20.000 1
ACR var_42 C7A C5A C4A C3A 30.000 20.000 3
ACR var_43 C5A C4A O4A HOA4 -59.327 20.000 1
ACR var_44 C5A C4A C3A C2A -60.000 20.000 3
ACR var_45 C4A C3A O3A HOA3 61.035 20.000 1
ACR var_46 C4A C3A C2A O2A -60.000 20.000 3
ACR var_47 C3A C2A O2A HOA2 -61.061 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
ACR chir_01 C1A C2A C7A N4B positiv
ACR chir_02 C2A C1A C3A O2A negativ
ACR chir_03 C3A C2A C4A O3A positiv
ACR chir_04 C4A C3A C5A O4A negativ
ACR chir_05 C1B C2B O5B O4C positiv
ACR chir_06 C2B C1B C3B O2B negativ
ACR chir_07 C3B C2B C4B O3B positiv
ACR chir_08 C4B C3B C5B N4B negativ
ACR chir_09 C5B C4B C6B O5B negativ
ACR chir_10 C1C C2C O5C O4D positiv
ACR chir_11 C2C C1C C3C O2C negativ
ACR chir_12 C3C C2C C4C O3C positiv
ACR chir_13 C4C C3C C5C O4C negativ
ACR chir_14 C5C C4C C6C O5C negativ
ACR chir_15 C1D C2D O1D O5D negativ
ACR chir_16 C2D C1D C3D O2D negativ
ACR chir_17 C3D C2D C4D O3D positiv
ACR chir_18 C4D C3D C5D O4D negativ
ACR chir_19 C5D C4D C6D O5D 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
ACR plan-1 C5A 0.020
ACR plan-1 C4A 0.020
ACR plan-1 C6A 0.020
ACR plan-1 C7A 0.020
ACR plan-1 H7A 0.020
ACR plan-2 C7A 0.020
ACR plan-2 C1A 0.020
ACR plan-2 C5A 0.020
ACR plan-2 H7A 0.020
ACR plan-3 N4B 0.020
ACR plan-3 C1A 0.020
ACR plan-3 C4B 0.020
ACR plan-3 HN4 0.020
# ------------------------------------------------------
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