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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
ACG ACG 'MODIFIED ACARBOSE PENTASACCHARIDE ' non-polymer 107 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACG
#
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
ACG O4E O OH1 0.000 0.000 0.000 0.000
ACG HOE4 H H 0.000 0.720 -0.129 -0.632
ACG C4E C CH1 0.000 -0.668 -1.244 0.220
ACG H4E H H 0.000 0.045 -1.979 0.619
ACG C3E C CH1 0.000 -1.811 -1.043 1.221
ACG H3E H H 0.000 -2.468 -0.233 0.873
ACG O3E O OH1 0.000 -1.277 -0.709 2.504
ACG HOE3 H H 0.000 -2.001 -0.594 3.134
ACG C2E C CH1 0.000 -2.610 -2.347 1.321
ACG H2E H H 0.000 -1.981 -3.130 1.768
ACG O2E O OH1 0.000 -3.767 -2.140 2.134
ACG HOE2 H H 0.000 -4.272 -2.962 2.190
ACG C5E C CH1 0.000 -1.246 -1.755 -1.101
ACG H5E H H 0.000 -1.977 -1.030 -1.485
ACG C6E C CH3 0.000 -0.116 -1.925 -2.118
ACG H6E3 H H 0.000 0.296 -0.978 -2.351
ACG H6E2 H H 0.000 0.638 -2.546 -1.708
ACG H6E1 H H 0.000 -0.498 -2.370 -3.000
ACG O5E O O2 0.000 -1.890 -3.009 -0.892
ACG C1E C CH1 0.000 -3.041 -2.775 -0.083
ACG H1E H H 0.000 -3.635 -3.697 -0.017
ACG O4A O O2 0.000 -3.832 -1.742 -0.673
ACG C4A C CH1 0.000 -4.484 -2.316 -1.806
ACG H4A H H 0.000 -3.838 -3.091 -2.243
ACG C3A C CH1 0.000 -5.807 -2.948 -1.367
ACG H3A H H 0.000 -6.379 -2.227 -0.767
ACG O3A O OH1 0.000 -5.545 -4.118 -0.591
ACG HOA3 H H 0.000 -6.383 -4.515 -0.314
ACG C2A C CH1 0.000 -6.605 -3.323 -2.621
ACG H2A H H 0.000 -5.979 -3.929 -3.290
ACG O2A O OH1 0.000 -7.766 -4.067 -2.246
ACG HOA2 H H 0.000 -7.497 -4.873 -1.784
ACG C5A C C 0.000 -4.739 -1.247 -2.827
ACG C6A C CH2 0.000 -3.640 -0.252 -3.093
ACG H6A1 H H 0.000 -2.780 -0.768 -3.526
ACG H6A2 H H 0.000 -3.344 0.222 -2.155
ACG O6A O OH1 0.000 -4.108 0.744 -4.005
ACG HOA6 H H 0.000 -3.430 1.425 -4.114
ACG C7A C C1 0.000 -5.839 -1.128 -3.496
ACG H7A H H 0.000 -5.910 -0.328 -4.214
ACG C1A C CH1 0.000 -7.023 -2.035 -3.333
ACG H1A H H 0.000 -7.432 -2.282 -4.323
ACG N4B N NH1 0.000 -8.051 -1.351 -2.538
ACG HN4 H H 0.000 -8.197 -1.433 -1.542
ACG C4B C CH1 0.000 -8.827 -0.525 -3.473
ACG H4B H H 0.000 -8.214 -0.292 -4.355
ACG C3B C CH1 0.000 -10.084 -1.287 -3.909
ACG H3B H H 0.000 -10.644 -1.613 -3.021
ACG O3B O OH1 0.000 -9.715 -2.427 -4.687
ACG HOB3 H H 0.000 -10.512 -2.896 -4.967
ACG C2B C CH1 0.000 -10.958 -0.350 -4.751
ACG H2B H H 0.000 -10.440 -0.110 -5.690
ACG O2B O OH1 0.000 -12.203 -0.988 -5.041
ACG HOB2 H H 0.000 -12.754 -0.393 -5.568
ACG C5B C CH1 0.000 -9.245 0.775 -2.783
ACG H5B H H 0.000 -9.876 0.541 -1.914
ACG C6B C CH3 0.000 -7.997 1.527 -2.317
ACG H6B3 H H 0.000 -7.413 0.896 -1.698
ACG H6B2 H H 0.000 -7.425 1.821 -3.160
ACG H6B1 H H 0.000 -8.285 2.387 -1.770
ACG O5B O O2 0.000 -9.976 1.592 -3.694
ACG C1B C CH1 0.000 -11.213 0.936 -3.963
ACG H1B H H 0.000 -11.859 1.602 -4.552
ACG O4C O O2 0.000 -11.861 0.618 -2.729
ACG C4C C CH1 0.000 -12.377 1.842 -2.205
ACG H4C H H 0.000 -11.684 2.662 -2.437
ACG C3C C CH1 0.000 -13.745 2.133 -2.833
ACG H3C H H 0.000 -14.406 1.266 -2.694
ACG O3C O OH1 0.000 -13.584 2.395 -4.228
ACG HOC3 H H 0.000 -14.448 2.578 -4.622
ACG C2C C CH1 0.000 -14.351 3.359 -2.141
ACG H2C H H 0.000 -13.745 4.246 -2.369
ACG O2C O OH1 0.000 -15.687 3.560 -2.608
ACG HOC2 H H 0.000 -16.067 4.333 -2.170
ACG C5C C CH1 0.000 -12.539 1.721 -0.688
ACG H5C H H 0.000 -13.248 0.913 -0.459
ACG C6C C CH2 0.000 -11.183 1.400 -0.056
ACG H6C1 H H 0.000 -10.486 2.216 -0.255
ACG H6C2 H H 0.000 -10.792 0.475 -0.485
ACG O6C O OH1 0.000 -11.343 1.241 1.356
ACG HOC6 H H 0.000 -10.486 1.038 1.756
ACG O5C O O2 0.000 -13.031 2.948 -0.156
ACG C1C C CH1 0.000 -14.365 3.123 -0.629
ACG H1C H H 0.000 -14.820 3.988 -0.128
ACG O4D O O2 0.000 -15.129 1.949 -0.340
ACG C4D C CH1 0.000 -15.430 1.989 1.056
ACG H4D H H 0.000 -14.575 2.405 1.606
ACG C3D C CH1 0.000 -16.666 2.864 1.289
ACG H3D H H 0.000 -17.493 2.512 0.656
ACG O3D O OH1 0.000 -16.359 4.222 0.964
ACG HOD3 H H 0.000 -17.140 4.772 1.111
ACG C2D C CH1 0.000 -17.069 2.764 2.764
ACG H2D H H 0.000 -16.285 3.213 3.390
ACG O2D O OH1 0.000 -18.302 3.454 2.973
ACG HOD2 H H 0.000 -18.553 3.389 3.904
ACG C5D C CH1 0.000 -15.720 0.573 1.557
ACG H5D H H 0.000 -16.589 0.167 1.020
ACG C6D C CH2 0.000 -14.502 -0.319 1.300
ACG H6D1 H H 0.000 -13.651 0.057 1.871
ACG H6D2 H H 0.000 -14.260 -0.305 0.236
ACG O6D O OH1 0.000 -14.797 -1.656 1.706
ACG HOD6 H H 0.000 -14.028 -2.219 1.543
ACG O5D O O2 0.000 -15.999 0.602 2.955
ACG C1D C CH1 0.000 -17.236 1.289 3.136
ACG H1D H H 0.000 -17.548 1.210 4.187
ACG O1D O OH1 0.000 -18.233 0.699 2.298
ACG HOD1 H H 0.000 -18.340 -0.233 2.532
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
ACG O4E n/a C4E START
ACG HOE4 O4E . .
ACG C4E O4E C5E .
ACG H4E C4E . .
ACG C3E C4E C2E .
ACG H3E C3E . .
ACG O3E C3E HOE3 .
ACG HOE3 O3E . .
ACG C2E C3E O2E .
ACG H2E C2E . .
ACG O2E C2E HOE2 .
ACG HOE2 O2E . .
ACG C5E C4E O5E .
ACG H5E C5E . .
ACG C6E C5E H6E1 .
ACG H6E3 C6E . .
ACG H6E2 C6E . .
ACG H6E1 C6E . .
ACG O5E C5E C1E .
ACG C1E O5E O4A .
ACG H1E C1E . .
ACG O4A C1E C4A .
ACG C4A O4A C5A .
ACG H4A C4A . .
ACG C3A C4A C2A .
ACG H3A C3A . .
ACG O3A C3A HOA3 .
ACG HOA3 O3A . .
ACG C2A C3A O2A .
ACG H2A C2A . .
ACG O2A C2A HOA2 .
ACG HOA2 O2A . .
ACG C5A C4A C7A .
ACG C6A C5A O6A .
ACG H6A1 C6A . .
ACG H6A2 C6A . .
ACG O6A C6A HOA6 .
ACG HOA6 O6A . .
ACG C7A C5A C1A .
ACG H7A C7A . .
ACG C1A C7A N4B .
ACG H1A C1A . .
ACG N4B C1A C4B .
ACG HN4 N4B . .
ACG C4B N4B C5B .
ACG H4B C4B . .
ACG C3B C4B C2B .
ACG H3B C3B . .
ACG O3B C3B HOB3 .
ACG HOB3 O3B . .
ACG C2B C3B O2B .
ACG H2B C2B . .
ACG O2B C2B HOB2 .
ACG HOB2 O2B . .
ACG C5B C4B O5B .
ACG H5B C5B . .
ACG C6B C5B H6B1 .
ACG H6B3 C6B . .
ACG H6B2 C6B . .
ACG H6B1 C6B . .
ACG O5B C5B C1B .
ACG C1B O5B O4C .
ACG H1B C1B . .
ACG O4C C1B C4C .
ACG C4C O4C C5C .
ACG H4C C4C . .
ACG C3C C4C C2C .
ACG H3C C3C . .
ACG O3C C3C HOC3 .
ACG HOC3 O3C . .
ACG C2C C3C O2C .
ACG H2C C2C . .
ACG O2C C2C HOC2 .
ACG HOC2 O2C . .
ACG C5C C4C O5C .
ACG H5C C5C . .
ACG C6C C5C O6C .
ACG H6C1 C6C . .
ACG H6C2 C6C . .
ACG O6C C6C HOC6 .
ACG HOC6 O6C . .
ACG O5C C5C C1C .
ACG C1C O5C O4D .
ACG H1C C1C . .
ACG O4D C1C C4D .
ACG C4D O4D C5D .
ACG H4D C4D . .
ACG C3D C4D C2D .
ACG H3D C3D . .
ACG O3D C3D HOD3 .
ACG HOD3 O3D . .
ACG C2D C3D O2D .
ACG H2D C2D . .
ACG O2D C2D HOD2 .
ACG HOD2 O2D . .
ACG C5D C4D O5D .
ACG H5D C5D . .
ACG C6D C5D O6D .
ACG H6D1 C6D . .
ACG H6D2 C6D . .
ACG O6D C6D HOD6 .
ACG HOD6 O6D . .
ACG O5D C5D C1D .
ACG C1D O5D O1D .
ACG H1D C1D . .
ACG O1D C1D HOD1 .
ACG HOD1 O1D . END
ACG C1A C2A . ADD
ACG C1B C2B . ADD
ACG C1C C2C . ADD
ACG C1D C2D . ADD
ACG C1E C2E . 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
ACG C1A C2A single 1.524 0.020
ACG C1A C7A single 1.510 0.020
ACG N4B C1A single 1.450 0.020
ACG H1A C1A single 1.099 0.020
ACG C2A C3A single 1.524 0.020
ACG O2A C2A single 1.432 0.020
ACG H2A C2A single 1.099 0.020
ACG C3A C4A single 1.524 0.020
ACG O3A C3A single 1.432 0.020
ACG H3A C3A single 1.099 0.020
ACG C5A C4A single 1.500 0.020
ACG C4A O4A single 1.426 0.020
ACG H4A C4A single 1.099 0.020
ACG C6A C5A single 1.510 0.020
ACG C7A C5A double 1.340 0.020
ACG O6A C6A single 1.432 0.020
ACG H6A1 C6A single 1.092 0.020
ACG H6A2 C6A single 1.092 0.020
ACG H7A C7A single 1.077 0.020
ACG HOA2 O2A single 0.967 0.020
ACG HOA3 O3A single 0.967 0.020
ACG O4A C1E single 1.426 0.020
ACG HOA6 O6A single 0.967 0.020
ACG C1B C2B single 1.524 0.020
ACG C1B O5B single 1.426 0.020
ACG O4C C1B single 1.426 0.020
ACG H1B C1B single 1.099 0.020
ACG C2B C3B single 1.524 0.020
ACG O2B C2B single 1.432 0.020
ACG H2B C2B single 1.099 0.020
ACG C3B C4B single 1.524 0.020
ACG O3B C3B single 1.432 0.020
ACG H3B C3B single 1.099 0.020
ACG C5B C4B single 1.524 0.020
ACG C4B N4B single 1.450 0.020
ACG H4B C4B single 1.099 0.020
ACG C6B C5B single 1.524 0.020
ACG O5B C5B single 1.426 0.020
ACG H5B C5B single 1.099 0.020
ACG H6B1 C6B single 1.059 0.020
ACG H6B2 C6B single 1.059 0.020
ACG H6B3 C6B single 1.059 0.020
ACG HN4 N4B single 1.010 0.020
ACG HOB2 O2B single 0.967 0.020
ACG HOB3 O3B single 0.967 0.020
ACG C1C C2C single 1.524 0.020
ACG C1C O5C single 1.426 0.020
ACG O4D C1C single 1.426 0.020
ACG H1C C1C single 1.099 0.020
ACG C2C C3C single 1.524 0.020
ACG O2C C2C single 1.432 0.020
ACG H2C C2C single 1.099 0.020
ACG C3C C4C single 1.524 0.020
ACG O3C C3C single 1.432 0.020
ACG H3C C3C single 1.099 0.020
ACG C5C C4C single 1.524 0.020
ACG C4C O4C single 1.426 0.020
ACG H4C C4C single 1.099 0.020
ACG C6C C5C single 1.524 0.020
ACG O5C C5C single 1.426 0.020
ACG H5C C5C single 1.099 0.020
ACG O6C C6C single 1.432 0.020
ACG H6C1 C6C single 1.092 0.020
ACG H6C2 C6C single 1.092 0.020
ACG HOC2 O2C single 0.967 0.020
ACG HOC3 O3C single 0.967 0.020
ACG HOC6 O6C single 0.967 0.020
ACG C1D C2D single 1.524 0.020
ACG O1D C1D single 1.432 0.020
ACG C1D O5D single 1.426 0.020
ACG H1D C1D single 1.099 0.020
ACG C2D C3D single 1.524 0.020
ACG O2D C2D single 1.432 0.020
ACG H2D C2D single 1.099 0.020
ACG C3D C4D single 1.524 0.020
ACG O3D C3D single 1.432 0.020
ACG H3D C3D single 1.099 0.020
ACG C5D C4D single 1.524 0.020
ACG C4D O4D single 1.426 0.020
ACG H4D C4D single 1.099 0.020
ACG C6D C5D single 1.524 0.020
ACG O5D C5D single 1.426 0.020
ACG H5D C5D single 1.099 0.020
ACG O6D C6D single 1.432 0.020
ACG H6D1 C6D single 1.092 0.020
ACG H6D2 C6D single 1.092 0.020
ACG HOD1 O1D single 0.967 0.020
ACG HOD2 O2D single 0.967 0.020
ACG HOD3 O3D single 0.967 0.020
ACG HOD6 O6D single 0.967 0.020
ACG C1E C2E single 1.524 0.020
ACG C1E O5E single 1.426 0.020
ACG H1E C1E single 1.099 0.020
ACG C2E C3E single 1.524 0.020
ACG O2E C2E single 1.432 0.020
ACG H2E C2E single 1.099 0.020
ACG C3E C4E single 1.524 0.020
ACG O3E C3E single 1.432 0.020
ACG H3E C3E single 1.099 0.020
ACG C5E C4E single 1.524 0.020
ACG C4E O4E single 1.432 0.020
ACG H4E C4E single 1.099 0.020
ACG C6E C5E single 1.524 0.020
ACG O5E C5E single 1.426 0.020
ACG H5E C5E single 1.099 0.020
ACG H6E1 C6E single 1.059 0.020
ACG H6E2 C6E single 1.059 0.020
ACG H6E3 C6E single 1.059 0.020
ACG HOE2 O2E single 0.967 0.020
ACG HOE3 O3E single 0.967 0.020
ACG HOE4 O4E 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
ACG HOE4 O4E C4E 109.470 3.000
ACG O4E C4E H4E 109.470 3.000
ACG O4E C4E C3E 109.470 3.000
ACG O4E C4E C5E 109.470 3.000
ACG H4E C4E C3E 108.340 3.000
ACG H4E C4E C5E 108.340 3.000
ACG C3E C4E C5E 111.000 3.000
ACG C4E C3E H3E 108.340 3.000
ACG C4E C3E O3E 109.470 3.000
ACG C4E C3E C2E 111.000 3.000
ACG H3E C3E O3E 109.470 3.000
ACG H3E C3E C2E 108.340 3.000
ACG O3E C3E C2E 109.470 3.000
ACG C3E O3E HOE3 109.470 3.000
ACG C3E C2E H2E 108.340 3.000
ACG C3E C2E O2E 109.470 3.000
ACG C3E C2E C1E 111.000 3.000
ACG H2E C2E O2E 109.470 3.000
ACG H2E C2E C1E 108.340 3.000
ACG O2E C2E C1E 109.470 3.000
ACG C2E O2E HOE2 109.470 3.000
ACG C4E C5E H5E 108.340 3.000
ACG C4E C5E C6E 111.000 3.000
ACG C4E C5E O5E 109.470 3.000
ACG H5E C5E C6E 108.340 3.000
ACG H5E C5E O5E 109.470 3.000
ACG C6E C5E O5E 109.470 3.000
ACG C5E C6E H6E3 109.470 3.000
ACG C5E C6E H6E2 109.470 3.000
ACG C5E C6E H6E1 109.470 3.000
ACG H6E3 C6E H6E2 109.470 3.000
ACG H6E3 C6E H6E1 109.470 3.000
ACG H6E2 C6E H6E1 109.470 3.000
ACG C5E O5E C1E 111.800 3.000
ACG O5E C1E H1E 109.470 3.000
ACG O5E C1E O4A 109.470 3.000
ACG O5E C1E C2E 109.470 3.000
ACG H1E C1E O4A 109.470 3.000
ACG H1E C1E C2E 108.340 3.000
ACG O4A C1E C2E 109.470 3.000
ACG C1E O4A C4A 111.800 3.000
ACG O4A C4A H4A 109.470 3.000
ACG O4A C4A C3A 109.470 3.000
ACG O4A C4A C5A 109.470 3.000
ACG H4A C4A C3A 108.340 3.000
ACG H4A C4A C5A 108.810 3.000
ACG C3A C4A C5A 109.470 3.000
ACG C4A C3A H3A 108.340 3.000
ACG C4A C3A O3A 109.470 3.000
ACG C4A C3A C2A 111.000 3.000
ACG H3A C3A O3A 109.470 3.000
ACG H3A C3A C2A 108.340 3.000
ACG O3A C3A C2A 109.470 3.000
ACG C3A O3A HOA3 109.470 3.000
ACG C3A C2A H2A 108.340 3.000
ACG C3A C2A O2A 109.470 3.000
ACG C3A C2A C1A 111.000 3.000
ACG H2A C2A O2A 109.470 3.000
ACG H2A C2A C1A 108.340 3.000
ACG O2A C2A C1A 109.470 3.000
ACG C2A O2A HOA2 109.470 3.000
ACG C4A C5A C6A 120.000 3.000
ACG C4A C5A C7A 120.000 3.000
ACG C6A C5A C7A 120.000 3.000
ACG C5A C6A H6A1 109.470 3.000
ACG C5A C6A H6A2 109.470 3.000
ACG C5A C6A O6A 109.500 3.000
ACG H6A1 C6A H6A2 107.900 3.000
ACG H6A1 C6A O6A 109.470 3.000
ACG H6A2 C6A O6A 109.470 3.000
ACG C6A O6A HOA6 109.470 3.000
ACG C5A C7A H7A 120.000 3.000
ACG C5A C7A C1A 120.500 3.000
ACG H7A C7A C1A 120.000 3.000
ACG C7A C1A H1A 108.810 3.000
ACG C7A C1A N4B 111.600 3.000
ACG C7A C1A C2A 109.470 3.000
ACG H1A C1A N4B 108.550 3.000
ACG H1A C1A C2A 108.340 3.000
ACG N4B C1A C2A 110.000 3.000
ACG C1A N4B HN4 118.500 3.000
ACG C1A N4B C4B 120.000 3.000
ACG HN4 N4B C4B 118.500 3.000
ACG N4B C4B H4B 108.550 3.000
ACG N4B C4B C3B 110.000 3.000
ACG N4B C4B C5B 110.000 3.000
ACG H4B C4B C3B 108.340 3.000
ACG H4B C4B C5B 108.340 3.000
ACG C3B C4B C5B 111.000 3.000
ACG C4B C3B H3B 108.340 3.000
ACG C4B C3B O3B 109.470 3.000
ACG C4B C3B C2B 111.000 3.000
ACG H3B C3B O3B 109.470 3.000
ACG H3B C3B C2B 108.340 3.000
ACG O3B C3B C2B 109.470 3.000
ACG C3B O3B HOB3 109.470 3.000
ACG C3B C2B H2B 108.340 3.000
ACG C3B C2B O2B 109.470 3.000
ACG C3B C2B C1B 111.000 3.000
ACG H2B C2B O2B 109.470 3.000
ACG H2B C2B C1B 108.340 3.000
ACG O2B C2B C1B 109.470 3.000
ACG C2B O2B HOB2 109.470 3.000
ACG C4B C5B H5B 108.340 3.000
ACG C4B C5B C6B 111.000 3.000
ACG C4B C5B O5B 109.470 3.000
ACG H5B C5B C6B 108.340 3.000
ACG H5B C5B O5B 109.470 3.000
ACG C6B C5B O5B 109.470 3.000
ACG C5B C6B H6B3 109.470 3.000
ACG C5B C6B H6B2 109.470 3.000
ACG C5B C6B H6B1 109.470 3.000
ACG H6B3 C6B H6B2 109.470 3.000
ACG H6B3 C6B H6B1 109.470 3.000
ACG H6B2 C6B H6B1 109.470 3.000
ACG C5B O5B C1B 111.800 3.000
ACG O5B C1B H1B 109.470 3.000
ACG O5B C1B O4C 109.470 3.000
ACG O5B C1B C2B 109.470 3.000
ACG H1B C1B O4C 109.470 3.000
ACG H1B C1B C2B 108.340 3.000
ACG O4C C1B C2B 109.470 3.000
ACG C1B O4C C4C 111.800 3.000
ACG O4C C4C H4C 109.470 3.000
ACG O4C C4C C3C 109.470 3.000
ACG O4C C4C C5C 109.470 3.000
ACG H4C C4C C3C 108.340 3.000
ACG H4C C4C C5C 108.340 3.000
ACG C3C C4C C5C 111.000 3.000
ACG C4C C3C H3C 108.340 3.000
ACG C4C C3C O3C 109.470 3.000
ACG C4C C3C C2C 111.000 3.000
ACG H3C C3C O3C 109.470 3.000
ACG H3C C3C C2C 108.340 3.000
ACG O3C C3C C2C 109.470 3.000
ACG C3C O3C HOC3 109.470 3.000
ACG C3C C2C H2C 108.340 3.000
ACG C3C C2C O2C 109.470 3.000
ACG C3C C2C C1C 111.000 3.000
ACG H2C C2C O2C 109.470 3.000
ACG H2C C2C C1C 108.340 3.000
ACG O2C C2C C1C 109.470 3.000
ACG C2C O2C HOC2 109.470 3.000
ACG C4C C5C H5C 108.340 3.000
ACG C4C C5C C6C 111.000 3.000
ACG C4C C5C O5C 109.470 3.000
ACG H5C C5C C6C 108.340 3.000
ACG H5C C5C O5C 109.470 3.000
ACG C6C C5C O5C 109.470 3.000
ACG C5C C6C H6C1 109.470 3.000
ACG C5C C6C H6C2 109.470 3.000
ACG C5C C6C O6C 109.470 3.000
ACG H6C1 C6C H6C2 107.900 3.000
ACG H6C1 C6C O6C 109.470 3.000
ACG H6C2 C6C O6C 109.470 3.000
ACG C6C O6C HOC6 109.470 3.000
ACG C5C O5C C1C 111.800 3.000
ACG O5C C1C H1C 109.470 3.000
ACG O5C C1C O4D 109.470 3.000
ACG O5C C1C C2C 109.470 3.000
ACG H1C C1C O4D 109.470 3.000
ACG H1C C1C C2C 108.340 3.000
ACG O4D C1C C2C 109.470 3.000
ACG C1C O4D C4D 111.800 3.000
ACG O4D C4D H4D 109.470 3.000
ACG O4D C4D C3D 109.470 3.000
ACG O4D C4D C5D 109.470 3.000
ACG H4D C4D C3D 108.340 3.000
ACG H4D C4D C5D 108.340 3.000
ACG C3D C4D C5D 111.000 3.000
ACG C4D C3D H3D 108.340 3.000
ACG C4D C3D O3D 109.470 3.000
ACG C4D C3D C2D 111.000 3.000
ACG H3D C3D O3D 109.470 3.000
ACG H3D C3D C2D 108.340 3.000
ACG O3D C3D C2D 109.470 3.000
ACG C3D O3D HOD3 109.470 3.000
ACG C3D C2D H2D 108.340 3.000
ACG C3D C2D O2D 109.470 3.000
ACG C3D C2D C1D 111.000 3.000
ACG H2D C2D O2D 109.470 3.000
ACG H2D C2D C1D 108.340 3.000
ACG O2D C2D C1D 109.470 3.000
ACG C2D O2D HOD2 109.470 3.000
ACG C4D C5D H5D 108.340 3.000
ACG C4D C5D C6D 111.000 3.000
ACG C4D C5D O5D 109.470 3.000
ACG H5D C5D C6D 108.340 3.000
ACG H5D C5D O5D 109.470 3.000
ACG C6D C5D O5D 109.470 3.000
ACG C5D C6D H6D1 109.470 3.000
ACG C5D C6D H6D2 109.470 3.000
ACG C5D C6D O6D 109.470 3.000
ACG H6D1 C6D H6D2 107.900 3.000
ACG H6D1 C6D O6D 109.470 3.000
ACG H6D2 C6D O6D 109.470 3.000
ACG C6D O6D HOD6 109.470 3.000
ACG C5D O5D C1D 111.800 3.000
ACG O5D C1D H1D 109.470 3.000
ACG O5D C1D O1D 109.470 3.000
ACG O5D C1D C2D 109.470 3.000
ACG H1D C1D O1D 109.470 3.000
ACG H1D C1D C2D 108.340 3.000
ACG O1D C1D C2D 109.470 3.000
ACG C1D O1D HOD1 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
ACG var_1 HOE4 O4E C4E C5E -60.446 20.000 1
ACG var_2 O4E C4E C3E C2E 180.000 20.000 3
ACG var_3 C4E C3E O3E HOE3 -179.258 20.000 1
ACG var_4 C4E C3E C2E O2E 180.000 20.000 3
ACG var_5 C3E C2E O2E HOE2 179.563 20.000 1
ACG var_6 O4E C4E C5E O5E 180.000 20.000 3
ACG var_7 C4E C5E C6E H6E1 174.398 20.000 3
ACG var_8 C4E C5E O5E C1E 60.000 20.000 1
ACG var_9 C5E O5E C1E O4A 60.000 20.000 1
ACG var_10 O5E C1E C2E C3E 60.000 20.000 3
ACG var_11 O5E C1E O4A C4A 74.337 20.000 1
ACG var_12 C1E O4A C4A C5A -151.619 20.000 1
ACG var_13 O4A C4A C3A C2A 180.000 20.000 3
ACG var_14 C4A C3A O3A HOA3 179.956 20.000 1
ACG var_15 C4A C3A C2A O2A 180.000 20.000 3
ACG var_16 C3A C2A O2A HOA2 -60.003 20.000 1
ACG var_17 O4A C4A C5A C7A -150.000 20.000 3
ACG var_18 C4A C5A C6A O6A -175.222 20.000 3
ACG var_19 C5A C6A O6A HOA6 174.955 20.000 1
ACG var_20 C4A C5A C7A C1A 0.000 20.000 1
ACG var_21 C5A C7A C1A N4B 90.000 20.000 1
ACG var_22 C7A C1A C2A C3A 60.000 20.000 3
ACG var_23 C7A C1A N4B C4B 84.477 20.000 3
ACG var_24 C1A N4B C4B C5B -144.535 20.000 3
ACG var_25 N4B C4B C3B C2B 180.000 20.000 3
ACG var_26 C4B C3B O3B HOB3 -179.294 20.000 1
ACG var_27 C4B C3B C2B O2B 180.000 20.000 3
ACG var_28 C3B C2B O2B HOB2 179.659 20.000 1
ACG var_29 N4B C4B C5B O5B 180.000 20.000 3
ACG var_30 C4B C5B C6B H6B1 -175.444 20.000 3
ACG var_31 C4B C5B O5B C1B 60.000 20.000 1
ACG var_32 C5B O5B C1B O4C 60.000 20.000 1
ACG var_33 O5B C1B C2B C3B 60.000 20.000 3
ACG var_34 O5B C1B O4C C4C 74.203 20.000 1
ACG var_35 C1B O4C C4C C5C -156.039 20.000 1
ACG var_36 O4C C4C C3C C2C 180.000 20.000 3
ACG var_37 C4C C3C O3C HOC3 179.954 20.000 1
ACG var_38 C4C C3C C2C O2C 180.000 20.000 3
ACG var_39 C3C C2C O2C HOC2 179.988 20.000 1
ACG var_40 O4C C4C C5C O5C 180.000 20.000 3
ACG var_41 C4C C5C C6C O6C -178.032 20.000 3
ACG var_42 C5C C6C O6C HOC6 -179.997 20.000 1
ACG var_43 C4C C5C O5C C1C 60.000 20.000 1
ACG var_44 C5C O5C C1C O4D 60.000 20.000 1
ACG var_45 O5C C1C C2C C3C 60.000 20.000 3
ACG var_46 O5C C1C O4D C4D 75.949 20.000 1
ACG var_47 C1C O4D C4D C5D -157.022 20.000 1
ACG var_48 O4D C4D C3D C2D 180.000 20.000 3
ACG var_49 C4D C3D O3D HOD3 179.961 20.000 1
ACG var_50 C4D C3D C2D O2D 180.000 20.000 3
ACG var_51 C3D C2D O2D HOD2 179.999 20.000 1
ACG var_52 O4D C4D C5D O5D 180.000 20.000 3
ACG var_53 C4D C5D C6D O6D -177.114 20.000 3
ACG var_54 C5D C6D O6D HOD6 179.934 20.000 1
ACG var_55 C4D C5D O5D C1D 60.000 20.000 1
ACG var_56 C5D O5D C1D O1D 60.000 20.000 1
ACG var_57 O5D C1D C2D C3D 60.000 20.000 3
ACG var_58 O5D C1D O1D HOD1 59.666 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
ACG chir_01 C1A C2A C7A N4B positiv
ACG chir_02 C2A C1A C3A O2A negativ
ACG chir_03 C3A C2A C4A O3A positiv
ACG chir_04 C4A C3A C5A O4A negativ
ACG chir_05 C1B C2B O5B O4C positiv
ACG chir_06 C2B C1B C3B O2B negativ
ACG chir_07 C3B C2B C4B O3B positiv
ACG chir_08 C4B C3B C5B N4B negativ
ACG chir_09 C5B C4B C6B O5B negativ
ACG chir_10 C1C C2C O5C O4D positiv
ACG chir_11 C2C C1C C3C O2C negativ
ACG chir_12 C3C C2C C4C O3C positiv
ACG chir_13 C4C C3C C5C O4C negativ
ACG chir_14 C5C C4C C6C O5C negativ
ACG chir_15 C1D C2D O1D O5D negativ
ACG chir_16 C2D C1D C3D O2D negativ
ACG chir_17 C3D C2D C4D O3D positiv
ACG chir_18 C4D C3D C5D O4D negativ
ACG chir_19 C5D C4D C6D O5D negativ
ACG chir_20 C1E O4A C2E O5E positiv
ACG chir_21 C2E C1E C3E O2E negativ
ACG chir_22 C3E C2E C4E O3E positiv
ACG chir_23 C4E C3E C5E O4E negativ
ACG chir_24 C5E C4E C6E O5E 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
ACG plan-1 C5A 0.020
ACG plan-1 C4A 0.020
ACG plan-1 C6A 0.020
ACG plan-1 C7A 0.020
ACG plan-1 H7A 0.020
ACG plan-2 C7A 0.020
ACG plan-2 C1A 0.020
ACG plan-2 C5A 0.020
ACG plan-2 H7A 0.020
ACG plan-3 N4B 0.020
ACG plan-3 C1A 0.020
ACG plan-3 C4B 0.020
ACG plan-3 HN4 0.020
# ------------------------------------------------------
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