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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
CTR CTR 'CELLOTRIOSE ' non-polymer 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTR
#
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
CTR O6C O OH1 0.000 0.000 0.000 0.000
CTR HO6C H H 0.000 0.293 0.665 0.637
CTR C6C C CH2 0.000 -1.347 -0.378 0.292
CTR H6C1 H H 0.000 -1.993 0.499 0.227
CTR H6C2 H H 0.000 -1.397 -0.792 1.302
CTR C5C C CH1 0.000 -1.810 -1.432 -0.717
CTR H5C H H 0.000 -1.674 -1.047 -1.738
CTR O5C O O2 0.000 -1.039 -2.623 -0.550
CTR C1C C CH1 0.000 -1.375 -3.669 -1.465
CTR H1C H H 0.000 -0.726 -4.537 -1.285
CTR O1C O OH1 0.000 -1.191 -3.206 -2.805
CTR HO1C H H 0.000 -0.267 -2.951 -2.934
CTR C4C C CH1 0.000 -3.290 -1.747 -0.483
CTR H4C H H 0.000 -3.433 -2.093 0.550
CTR C3C C CH1 0.000 -3.731 -2.843 -1.456
CTR H3C H H 0.000 -3.636 -2.479 -2.489
CTR O3C O OH1 0.000 -5.091 -3.195 -1.196
CTR HO3C H H 0.000 -5.365 -3.892 -1.806
CTR C2C C CH1 0.000 -2.837 -4.073 -1.262
CTR H2C H H 0.000 -2.971 -4.467 -0.245
CTR O2C O OH1 0.000 -3.193 -5.076 -2.215
CTR HO2C H H 0.000 -2.625 -5.850 -2.094
CTR O4C O O2 0.000 -4.070 -0.569 -0.706
CTR C1B C CH1 0.000 -5.266 -0.508 0.073
CTR H1B H H 0.000 -5.016 -0.620 1.138
CTR O5B O O2 0.000 -6.147 -1.562 -0.323
CTR C5B C CH1 0.000 -7.370 -1.608 0.415
CTR H5B H H 0.000 -7.148 -1.735 1.484
CTR C6B C CH2 0.000 -8.215 -2.785 -0.074
CTR H6B1 H H 0.000 -8.360 -2.705 -1.153
CTR H6B2 H H 0.000 -9.186 -2.766 0.425
CTR O6B O OH1 0.000 -7.546 -4.011 0.229
CTR HO6B H H 0.000 -8.081 -4.755 -0.081
CTR C4B C CH1 0.000 -8.141 -0.303 0.205
CTR H4B H H 0.000 -8.398 -0.195 -0.858
CTR C3B C CH1 0.000 -7.264 0.875 0.641
CTR H3B H H 0.000 -7.048 0.796 1.716
CTR O3B O OH1 0.000 -7.948 2.103 0.379
CTR HO3B H H 0.000 -7.391 2.845 0.648
CTR C2B C CH1 0.000 -5.953 0.841 -0.150
CTR H2B H H 0.000 -6.165 0.972 -1.220
CTR O2B O OH1 0.000 -5.097 1.893 0.300
CTR HO2B H H 0.000 -4.267 1.868 -0.197
CTR O4B O O2 0.000 -9.337 -0.324 0.987
CTR C1A C CH1 0.000 -10.412 0.432 0.426
CTR H1A H H 0.000 -10.606 0.088 -0.599
CTR O5A O O2 0.000 -10.061 1.817 0.404
CTR C5A C CH1 0.000 -11.061 2.664 -0.164
CTR H5A H H 0.000 -11.264 2.349 -1.197
CTR C6A C CH2 0.000 -10.568 4.113 -0.160
CTR H6A1 H H 0.000 -10.283 4.397 0.855
CTR H6A2 H H 0.000 -11.366 4.770 -0.511
CTR O6A O OH1 0.000 -9.436 4.232 -1.025
CTR HO6A H H 0.000 -9.125 5.147 -1.022
CTR C4A C CH1 0.000 -12.346 2.561 0.662
CTR H4A H H 0.000 -12.154 2.915 1.685
CTR O4A O OH1 0.000 -13.366 3.362 0.062
CTR HO4A H H 0.000 -14.178 3.292 0.582
CTR C3A C CH1 0.000 -12.801 1.098 0.704
CTR H3A H H 0.000 -13.042 0.759 -0.313
CTR O3A O OH1 0.000 -13.959 0.981 1.534
CTR HO3A H H 0.000 -14.240 0.057 1.564
CTR C2A C CH1 0.000 -11.670 0.239 1.276
CTR H2A H H 0.000 -11.464 0.545 2.312
CTR O2A O OH1 0.000 -12.056 -1.136 1.252
CTR HO2A H H 0.000 -11.339 -1.678 1.609
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
CTR O6C n/a C6C START
CTR HO6C O6C . .
CTR C6C O6C C5C .
CTR H6C1 C6C . .
CTR H6C2 C6C . .
CTR C5C C6C C4C .
CTR H5C C5C . .
CTR O5C C5C C1C .
CTR C1C O5C O1C .
CTR H1C C1C . .
CTR O1C C1C HO1C .
CTR HO1C O1C . .
CTR C4C C5C O4C .
CTR H4C C4C . .
CTR C3C C4C C2C .
CTR H3C C3C . .
CTR O3C C3C HO3C .
CTR HO3C O3C . .
CTR C2C C3C O2C .
CTR H2C C2C . .
CTR O2C C2C HO2C .
CTR HO2C O2C . .
CTR O4C C4C C1B .
CTR C1B O4C O5B .
CTR H1B C1B . .
CTR O5B C1B C5B .
CTR C5B O5B C4B .
CTR H5B C5B . .
CTR C6B C5B O6B .
CTR H6B1 C6B . .
CTR H6B2 C6B . .
CTR O6B C6B HO6B .
CTR HO6B O6B . .
CTR C4B C5B O4B .
CTR H4B C4B . .
CTR C3B C4B C2B .
CTR H3B C3B . .
CTR O3B C3B HO3B .
CTR HO3B O3B . .
CTR C2B C3B O2B .
CTR H2B C2B . .
CTR O2B C2B HO2B .
CTR HO2B O2B . .
CTR O4B C4B C1A .
CTR C1A O4B O5A .
CTR H1A C1A . .
CTR O5A C1A C5A .
CTR C5A O5A C4A .
CTR H5A C5A . .
CTR C6A C5A O6A .
CTR H6A1 C6A . .
CTR H6A2 C6A . .
CTR O6A C6A HO6A .
CTR HO6A O6A . .
CTR C4A C5A C3A .
CTR H4A C4A . .
CTR O4A C4A HO4A .
CTR HO4A O4A . .
CTR C3A C4A C2A .
CTR H3A C3A . .
CTR O3A C3A HO3A .
CTR HO3A O3A . .
CTR C2A C3A O2A .
CTR H2A C2A . .
CTR O2A C2A HO2A .
CTR HO2A O2A . END
CTR C1A C2A . ADD
CTR C1B C2B . ADD
CTR C1C C2C . 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
CTR C1A C2A single 1.524 0.020
CTR O5A C1A single 1.426 0.020
CTR C1A O4B single 1.426 0.020
CTR H1A C1A single 1.099 0.020
CTR C2A C3A single 1.524 0.020
CTR O2A C2A single 1.432 0.020
CTR H2A C2A single 1.099 0.020
CTR C3A C4A single 1.524 0.020
CTR O3A C3A single 1.432 0.020
CTR H3A C3A single 1.099 0.020
CTR C4A C5A single 1.524 0.020
CTR O4A C4A single 1.432 0.020
CTR H4A C4A single 1.099 0.020
CTR C6A C5A single 1.524 0.020
CTR C5A O5A single 1.426 0.020
CTR H5A C5A single 1.099 0.020
CTR O6A C6A single 1.432 0.020
CTR H6A1 C6A single 1.092 0.020
CTR H6A2 C6A single 1.092 0.020
CTR HO2A O2A single 0.967 0.020
CTR HO3A O3A single 0.967 0.020
CTR HO4A O4A single 0.967 0.020
CTR HO6A O6A single 0.967 0.020
CTR C1B C2B single 1.524 0.020
CTR O5B C1B single 1.426 0.020
CTR C1B O4C single 1.426 0.020
CTR H1B C1B single 1.099 0.020
CTR C2B C3B single 1.524 0.020
CTR O2B C2B single 1.432 0.020
CTR H2B C2B single 1.099 0.020
CTR C3B C4B single 1.524 0.020
CTR O3B C3B single 1.432 0.020
CTR H3B C3B single 1.099 0.020
CTR C4B C5B single 1.524 0.020
CTR O4B C4B single 1.426 0.020
CTR H4B C4B single 1.099 0.020
CTR C6B C5B single 1.524 0.020
CTR C5B O5B single 1.426 0.020
CTR H5B C5B single 1.099 0.020
CTR O6B C6B single 1.432 0.020
CTR H6B1 C6B single 1.092 0.020
CTR H6B2 C6B single 1.092 0.020
CTR HO2B O2B single 0.967 0.020
CTR HO3B O3B single 0.967 0.020
CTR HO6B O6B single 0.967 0.020
CTR C1C C2C single 1.524 0.020
CTR O1C C1C single 1.432 0.020
CTR C1C O5C single 1.426 0.020
CTR H1C C1C single 1.099 0.020
CTR C2C C3C single 1.524 0.020
CTR O2C C2C single 1.432 0.020
CTR H2C C2C single 1.099 0.020
CTR C3C C4C single 1.524 0.020
CTR O3C C3C single 1.432 0.020
CTR H3C C3C single 1.099 0.020
CTR C4C C5C single 1.524 0.020
CTR O4C C4C single 1.426 0.020
CTR H4C C4C single 1.099 0.020
CTR C5C C6C single 1.524 0.020
CTR O5C C5C single 1.426 0.020
CTR H5C C5C single 1.099 0.020
CTR C6C O6C single 1.432 0.020
CTR H6C1 C6C single 1.092 0.020
CTR H6C2 C6C single 1.092 0.020
CTR HO1C O1C single 0.967 0.020
CTR HO2C O2C single 0.967 0.020
CTR HO3C O3C single 0.967 0.020
CTR HO6C O6C 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
CTR HO6C O6C C6C 109.470 3.000
CTR O6C C6C H6C1 109.470 3.000
CTR O6C C6C H6C2 109.470 3.000
CTR O6C C6C C5C 109.470 3.000
CTR H6C1 C6C H6C2 107.900 3.000
CTR H6C1 C6C C5C 109.470 3.000
CTR H6C2 C6C C5C 109.470 3.000
CTR C6C C5C H5C 108.340 3.000
CTR C6C C5C O5C 109.470 3.000
CTR C6C C5C C4C 111.000 3.000
CTR H5C C5C O5C 109.470 3.000
CTR H5C C5C C4C 108.340 3.000
CTR O5C C5C C4C 109.470 3.000
CTR C5C O5C C1C 111.800 3.000
CTR O5C C1C H1C 109.470 3.000
CTR O5C C1C O1C 109.470 3.000
CTR O5C C1C C2C 109.470 3.000
CTR H1C C1C O1C 109.470 3.000
CTR H1C C1C C2C 108.340 3.000
CTR O1C C1C C2C 109.470 3.000
CTR C1C O1C HO1C 109.470 3.000
CTR C5C C4C H4C 108.340 3.000
CTR C5C C4C C3C 111.000 3.000
CTR C5C C4C O4C 109.470 3.000
CTR H4C C4C C3C 108.340 3.000
CTR H4C C4C O4C 109.470 3.000
CTR C3C C4C O4C 109.470 3.000
CTR C4C C3C H3C 108.340 3.000
CTR C4C C3C O3C 109.470 3.000
CTR C4C C3C C2C 111.000 3.000
CTR H3C C3C O3C 109.470 3.000
CTR H3C C3C C2C 108.340 3.000
CTR O3C C3C C2C 109.470 3.000
CTR C3C O3C HO3C 109.470 3.000
CTR C3C C2C H2C 108.340 3.000
CTR C3C C2C O2C 109.470 3.000
CTR C3C C2C C1C 111.000 3.000
CTR H2C C2C O2C 109.470 3.000
CTR H2C C2C C1C 108.340 3.000
CTR O2C C2C C1C 109.470 3.000
CTR C2C O2C HO2C 109.470 3.000
CTR C4C O4C C1B 111.800 3.000
CTR O4C C1B H1B 109.470 3.000
CTR O4C C1B O5B 109.470 3.000
CTR O4C C1B C2B 109.470 3.000
CTR H1B C1B O5B 109.470 3.000
CTR H1B C1B C2B 108.340 3.000
CTR O5B C1B C2B 109.470 3.000
CTR C1B O5B C5B 111.800 3.000
CTR O5B C5B H5B 109.470 3.000
CTR O5B C5B C6B 109.470 3.000
CTR O5B C5B C4B 109.470 3.000
CTR H5B C5B C6B 108.340 3.000
CTR H5B C5B C4B 108.340 3.000
CTR C6B C5B C4B 111.000 3.000
CTR C5B C6B H6B1 109.470 3.000
CTR C5B C6B H6B2 109.470 3.000
CTR C5B C6B O6B 109.470 3.000
CTR H6B1 C6B H6B2 107.900 3.000
CTR H6B1 C6B O6B 109.470 3.000
CTR H6B2 C6B O6B 109.470 3.000
CTR C6B O6B HO6B 109.470 3.000
CTR C5B C4B H4B 108.340 3.000
CTR C5B C4B C3B 111.000 3.000
CTR C5B C4B O4B 109.470 3.000
CTR H4B C4B C3B 108.340 3.000
CTR H4B C4B O4B 109.470 3.000
CTR C3B C4B O4B 109.470 3.000
CTR C4B C3B H3B 108.340 3.000
CTR C4B C3B O3B 109.470 3.000
CTR C4B C3B C2B 111.000 3.000
CTR H3B C3B O3B 109.470 3.000
CTR H3B C3B C2B 108.340 3.000
CTR O3B C3B C2B 109.470 3.000
CTR C3B O3B HO3B 109.470 3.000
CTR C3B C2B H2B 108.340 3.000
CTR C3B C2B O2B 109.470 3.000
CTR C3B C2B C1B 111.000 3.000
CTR H2B C2B O2B 109.470 3.000
CTR H2B C2B C1B 108.340 3.000
CTR O2B C2B C1B 109.470 3.000
CTR C2B O2B HO2B 109.470 3.000
CTR C4B O4B C1A 111.800 3.000
CTR O4B C1A H1A 109.470 3.000
CTR O4B C1A O5A 109.470 3.000
CTR O4B C1A C2A 109.470 3.000
CTR H1A C1A O5A 109.470 3.000
CTR H1A C1A C2A 108.340 3.000
CTR O5A C1A C2A 109.470 3.000
CTR C1A O5A C5A 111.800 3.000
CTR O5A C5A H5A 109.470 3.000
CTR O5A C5A C6A 109.470 3.000
CTR O5A C5A C4A 109.470 3.000
CTR H5A C5A C6A 108.340 3.000
CTR H5A C5A C4A 108.340 3.000
CTR C6A C5A C4A 111.000 3.000
CTR C5A C6A H6A1 109.470 3.000
CTR C5A C6A H6A2 109.470 3.000
CTR C5A C6A O6A 109.470 3.000
CTR H6A1 C6A H6A2 107.900 3.000
CTR H6A1 C6A O6A 109.470 3.000
CTR H6A2 C6A O6A 109.470 3.000
CTR C6A O6A HO6A 109.470 3.000
CTR C5A C4A H4A 108.340 3.000
CTR C5A C4A O4A 109.470 3.000
CTR C5A C4A C3A 111.000 3.000
CTR H4A C4A O4A 109.470 3.000
CTR H4A C4A C3A 108.340 3.000
CTR O4A C4A C3A 109.470 3.000
CTR C4A O4A HO4A 109.470 3.000
CTR C4A C3A H3A 108.340 3.000
CTR C4A C3A O3A 109.470 3.000
CTR C4A C3A C2A 111.000 3.000
CTR H3A C3A O3A 109.470 3.000
CTR H3A C3A C2A 108.340 3.000
CTR O3A C3A C2A 109.470 3.000
CTR C3A O3A HO3A 109.470 3.000
CTR C3A C2A H2A 108.340 3.000
CTR C3A C2A O2A 109.470 3.000
CTR C3A C2A C1A 111.000 3.000
CTR H2A C2A O2A 109.470 3.000
CTR H2A C2A C1A 108.340 3.000
CTR O2A C2A C1A 109.470 3.000
CTR C2A O2A HO2A 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
CTR var_1 HO6C O6C C6C C5C 179.988 20.000 1
CTR var_2 O6C C6C C5C C4C -175.001 20.000 3
CTR var_3 C6C C5C O5C C1C 180.000 20.000 1
CTR var_4 C5C O5C C1C O1C 60.000 20.000 1
CTR var_5 O5C C1C C2C C3C 60.000 20.000 3
CTR var_6 O5C C1C O1C HO1C 60.110 20.000 1
CTR var_7 C6C C5C C4C O4C 60.000 20.000 3
CTR var_8 C5C C4C C3C C2C 60.000 20.000 3
CTR var_9 C4C C3C O3C HO3C -179.532 20.000 1
CTR var_10 C4C C3C C2C O2C 180.000 20.000 3
CTR var_11 C3C C2C O2C HO2C 179.705 20.000 1
CTR var_12 C5C C4C O4C C1B -150.319 20.000 1
CTR var_13 C4C O4C C1B O5B -65.017 20.000 1
CTR var_14 O4C C1B C2B C3B 180.000 20.000 3
CTR var_15 O4C C1B O5B C5B 180.000 20.000 1
CTR var_16 C1B O5B C5B C4B 60.000 20.000 1
CTR var_17 O5B C5B C6B O6B 65.053 20.000 3
CTR var_18 C5B C6B O6B HO6B -179.970 20.000 1
CTR var_19 O5B C5B C4B O4B 180.000 20.000 3
CTR var_20 C5B C4B C3B C2B 60.000 20.000 3
CTR var_21 C4B C3B O3B HO3B -179.568 20.000 1
CTR var_22 C4B C3B C2B O2B 180.000 20.000 3
CTR var_23 C3B C2B O2B HO2B 179.672 20.000 1
CTR var_24 C5B C4B O4B C1A -150.309 20.000 1
CTR var_25 C4B O4B C1A O5A -65.004 20.000 1
CTR var_26 O4B C1A C2A C3A 180.000 20.000 3
CTR var_27 O4B C1A O5A C5A 180.000 20.000 1
CTR var_28 C1A O5A C5A C4A 60.000 20.000 1
CTR var_29 O5A C5A C6A O6A 65.030 20.000 3
CTR var_30 C5A C6A O6A HO6A -179.983 20.000 1
CTR var_31 O5A C5A C4A C3A -60.000 20.000 3
CTR var_32 C5A C4A O4A HO4A 179.677 20.000 1
CTR var_33 C5A C4A C3A C2A 60.000 20.000 3
CTR var_34 C4A C3A O3A HO3A -179.536 20.000 1
CTR var_35 C4A C3A C2A O2A 180.000 20.000 3
CTR var_36 C3A C2A O2A HO2A 179.704 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
CTR chir_01 C1A C2A O5A O4B negativ
CTR chir_02 C2A C1A C3A O2A negativ
CTR chir_03 C3A C2A C4A O3A positiv
CTR chir_04 C4A C3A C5A O4A negativ
CTR chir_05 C5A C4A C6A O5A negativ
CTR chir_06 C1B C2B O5B O4C negativ
CTR chir_07 C2B C1B C3B O2B negativ
CTR chir_08 C3B C2B C4B O3B positiv
CTR chir_09 C4B C3B C5B O4B negativ
CTR chir_10 C5B C4B C6B O5B negativ
CTR chir_11 C1C C2C O1C O5C negativ
CTR chir_12 C2C C1C C3C O2C negativ
CTR chir_13 C3C C2C C4C O3C positiv
CTR chir_14 C4C C3C C5C O4C negativ
CTR chir_15 C5C C4C C6C O5C negativ
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