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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
MLR MLR 'MALTOTRIOSE ' non-polymer 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLR
#
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
MLR O6C O OH1 0.000 0.000 0.000 0.000
MLR HOC6 H H 0.000 0.849 0.461 -0.039
MLR C6C C CH2 0.000 0.210 -1.347 0.428
MLR H6C1 H H 0.000 0.672 -1.345 1.418
MLR H6C2 H H 0.000 0.871 -1.854 -0.279
MLR C5C C CH1 0.000 -1.133 -2.078 0.490
MLR H5C H H 0.000 -1.795 -1.566 1.201
MLR C4C C CH1 0.000 -0.905 -3.519 0.952
MLR H4C H H 0.000 -0.263 -4.042 0.229
MLR O4C O OH1 0.000 -0.277 -3.516 2.236
MLR HOC4 H H 0.000 -0.142 -4.427 2.530
MLR C3C C CH1 0.000 -2.258 -4.232 1.045
MLR H3C H H 0.000 -2.862 -3.775 1.842
MLR O3C O OH1 0.000 -2.055 -5.617 1.331
MLR HOC3 H H 0.000 -2.911 -6.065 1.377
MLR C2C C CH1 0.000 -2.982 -4.085 -0.297
MLR H2C H H 0.000 -2.430 -4.632 -1.074
MLR O2C O OH1 0.000 -4.306 -4.614 -0.189
MLR HOC2 H H 0.000 -4.761 -4.514 -1.036
MLR O5C O O2 0.000 -1.733 -2.076 -0.803
MLR C1C C CH1 0.000 -3.051 -2.602 -0.666
MLR H1C H H 0.000 -3.590 -2.487 -1.617
MLR O4B O O2 0.000 -3.743 -1.890 0.361
MLR C4B C CH1 0.000 -4.078 -0.610 -0.177
MLR H4B H H 0.000 -3.256 -0.252 -0.813
MLR C3B C CH1 0.000 -5.359 -0.721 -1.010
MLR H3B H H 0.000 -6.153 -1.179 -0.405
MLR O3B O OH1 0.000 -5.111 -1.527 -2.164
MLR HOB3 H H 0.000 -5.921 -1.596 -2.687
MLR C2B C CH1 0.000 -5.787 0.685 -1.443
MLR H2B H H 0.000 -5.041 1.101 -2.133
MLR O2B O OH1 0.000 -7.057 0.618 -2.095
MLR HOB2 H H 0.000 -7.325 1.506 -2.367
MLR C5B C CH1 0.000 -4.309 0.382 0.965
MLR H5B H H 0.000 -5.145 0.033 1.587
MLR C6B C CH2 0.000 -3.044 0.477 1.821
MLR H6B1 H H 0.000 -2.241 0.929 1.235
MLR H6B2 H H 0.000 -2.743 -0.524 2.138
MLR O6B O OH1 0.000 -3.307 1.283 2.971
MLR HOB6 H H 0.000 -2.507 1.343 3.511
MLR O5B O O2 0.000 -4.619 1.667 0.434
MLR C1B C CH1 0.000 -5.892 1.577 -0.204
MLR H1B H H 0.000 -6.222 2.581 -0.504
MLR O4A O O2 0.000 -6.839 1.018 0.706
MLR C4A C CH1 0.000 -7.152 2.038 1.656
MLR H4A H H 0.000 -6.257 2.645 1.852
MLR C3A C CH1 0.000 -8.266 2.932 1.101
MLR H3A H H 0.000 -9.124 2.312 0.804
MLR O3A O OH1 0.000 -7.781 3.654 -0.034
MLR HOA3 H H 0.000 -8.485 4.217 -0.383
MLR C2A C CH1 0.000 -8.697 3.916 2.194
MLR H2A H H 0.000 -7.870 4.605 2.415
MLR O2A O OH1 0.000 -9.832 4.660 1.748
MLR HOA2 H H 0.000 -10.101 5.281 2.439
MLR C5A C CH1 0.000 -7.630 1.395 2.959
MLR H5A H H 0.000 -8.537 0.806 2.764
MLR C6A C CH2 0.000 -6.536 0.476 3.505
MLR H6A1 H H 0.000 -5.652 1.069 3.750
MLR H6A2 H H 0.000 -6.275 -0.268 2.750
MLR O6A O OH1 0.000 -7.011 -0.183 4.682
MLR HOA6 H H 0.000 -6.320 -0.764 5.027
MLR O5A O O2 0.000 -7.921 2.409 3.920
MLR C1A C CH1 0.000 -9.060 3.131 3.456
MLR H1A H H 0.000 -9.392 3.829 4.237
MLR O1X O OH1 0.000 -10.114 2.215 3.157
MLR H1X H H 0.000 -10.344 1.718 3.954
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
MLR O6C n/a C6C START
MLR HOC6 O6C . .
MLR C6C O6C C5C .
MLR H6C1 C6C . .
MLR H6C2 C6C . .
MLR C5C C6C O5C .
MLR H5C C5C . .
MLR C4C C5C C3C .
MLR H4C C4C . .
MLR O4C C4C HOC4 .
MLR HOC4 O4C . .
MLR C3C C4C C2C .
MLR H3C C3C . .
MLR O3C C3C HOC3 .
MLR HOC3 O3C . .
MLR C2C C3C O2C .
MLR H2C C2C . .
MLR O2C C2C HOC2 .
MLR HOC2 O2C . .
MLR O5C C5C C1C .
MLR C1C O5C O4B .
MLR H1C C1C . .
MLR O4B C1C C4B .
MLR C4B O4B C5B .
MLR H4B C4B . .
MLR C3B C4B C2B .
MLR H3B C3B . .
MLR O3B C3B HOB3 .
MLR HOB3 O3B . .
MLR C2B C3B O2B .
MLR H2B C2B . .
MLR O2B C2B HOB2 .
MLR HOB2 O2B . .
MLR C5B C4B O5B .
MLR H5B C5B . .
MLR C6B C5B O6B .
MLR H6B1 C6B . .
MLR H6B2 C6B . .
MLR O6B C6B HOB6 .
MLR HOB6 O6B . .
MLR O5B C5B C1B .
MLR C1B O5B O4A .
MLR H1B C1B . .
MLR O4A C1B C4A .
MLR C4A O4A C5A .
MLR H4A C4A . .
MLR C3A C4A C2A .
MLR H3A C3A . .
MLR O3A C3A HOA3 .
MLR HOA3 O3A . .
MLR C2A C3A O2A .
MLR H2A C2A . .
MLR O2A C2A HOA2 .
MLR HOA2 O2A . .
MLR C5A C4A O5A .
MLR H5A C5A . .
MLR C6A C5A O6A .
MLR H6A1 C6A . .
MLR H6A2 C6A . .
MLR O6A C6A HOA6 .
MLR HOA6 O6A . .
MLR O5A C5A C1A .
MLR C1A O5A O1X .
MLR H1A C1A . .
MLR O1X C1A H1X .
MLR H1X O1X . END
MLR C1A C2A . ADD
MLR C1B C2B . ADD
MLR 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
MLR C1A C2A single 1.524 0.020
MLR O1X C1A single 1.432 0.020
MLR C1A O5A single 1.426 0.020
MLR H1A C1A single 1.099 0.020
MLR C2A C3A single 1.524 0.020
MLR O2A C2A single 1.432 0.020
MLR H2A C2A single 1.099 0.020
MLR C3A C4A single 1.524 0.020
MLR O3A C3A single 1.432 0.020
MLR H3A C3A single 1.099 0.020
MLR C5A C4A single 1.524 0.020
MLR C4A O4A single 1.426 0.020
MLR H4A C4A single 1.099 0.020
MLR C6A C5A single 1.524 0.020
MLR O5A C5A single 1.426 0.020
MLR H5A C5A single 1.099 0.020
MLR O6A C6A single 1.432 0.020
MLR H6A1 C6A single 1.092 0.020
MLR H6A2 C6A single 1.092 0.020
MLR H1X O1X single 0.967 0.020
MLR HOA2 O2A single 0.967 0.020
MLR HOA3 O3A single 0.967 0.020
MLR O4A C1B single 1.426 0.020
MLR HOA6 O6A single 0.967 0.020
MLR C1B C2B single 1.524 0.020
MLR C1B O5B single 1.426 0.020
MLR H1B C1B single 1.099 0.020
MLR C2B C3B single 1.524 0.020
MLR O2B C2B single 1.432 0.020
MLR H2B C2B single 1.099 0.020
MLR C3B C4B single 1.524 0.020
MLR O3B C3B single 1.432 0.020
MLR H3B C3B single 1.099 0.020
MLR C5B C4B single 1.524 0.020
MLR C4B O4B single 1.426 0.020
MLR H4B C4B single 1.099 0.020
MLR C6B C5B single 1.524 0.020
MLR O5B C5B single 1.426 0.020
MLR H5B C5B single 1.099 0.020
MLR O6B C6B single 1.432 0.020
MLR H6B1 C6B single 1.092 0.020
MLR H6B2 C6B single 1.092 0.020
MLR HOB2 O2B single 0.967 0.020
MLR HOB3 O3B single 0.967 0.020
MLR O4B C1C single 1.426 0.020
MLR HOB6 O6B single 0.967 0.020
MLR C1C C2C single 1.524 0.020
MLR C1C O5C single 1.426 0.020
MLR H1C C1C single 1.099 0.020
MLR C2C C3C single 1.524 0.020
MLR O2C C2C single 1.432 0.020
MLR H2C C2C single 1.099 0.020
MLR C3C C4C single 1.524 0.020
MLR O3C C3C single 1.432 0.020
MLR H3C C3C single 1.099 0.020
MLR C4C C5C single 1.524 0.020
MLR O4C C4C single 1.432 0.020
MLR H4C C4C single 1.099 0.020
MLR C5C C6C single 1.524 0.020
MLR O5C C5C single 1.426 0.020
MLR H5C C5C single 1.099 0.020
MLR C6C O6C single 1.432 0.020
MLR H6C1 C6C single 1.092 0.020
MLR H6C2 C6C single 1.092 0.020
MLR HOC2 O2C single 0.967 0.020
MLR HOC3 O3C single 0.967 0.020
MLR HOC4 O4C single 0.967 0.020
MLR HOC6 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
MLR HOC6 O6C C6C 109.470 3.000
MLR O6C C6C H6C1 109.470 3.000
MLR O6C C6C H6C2 109.470 3.000
MLR O6C C6C C5C 109.470 3.000
MLR H6C1 C6C H6C2 107.900 3.000
MLR H6C1 C6C C5C 109.470 3.000
MLR H6C2 C6C C5C 109.470 3.000
MLR C6C C5C H5C 108.340 3.000
MLR C6C C5C C4C 111.000 3.000
MLR C6C C5C O5C 109.470 3.000
MLR H5C C5C C4C 108.340 3.000
MLR H5C C5C O5C 109.470 3.000
MLR C4C C5C O5C 109.470 3.000
MLR C5C C4C H4C 108.340 3.000
MLR C5C C4C O4C 109.470 3.000
MLR C5C C4C C3C 111.000 3.000
MLR H4C C4C O4C 109.470 3.000
MLR H4C C4C C3C 108.340 3.000
MLR O4C C4C C3C 109.470 3.000
MLR C4C O4C HOC4 109.470 3.000
MLR C4C C3C H3C 108.340 3.000
MLR C4C C3C O3C 109.470 3.000
MLR C4C C3C C2C 111.000 3.000
MLR H3C C3C O3C 109.470 3.000
MLR H3C C3C C2C 108.340 3.000
MLR O3C C3C C2C 109.470 3.000
MLR C3C O3C HOC3 109.470 3.000
MLR C3C C2C H2C 108.340 3.000
MLR C3C C2C O2C 109.470 3.000
MLR C3C C2C C1C 111.000 3.000
MLR H2C C2C O2C 109.470 3.000
MLR H2C C2C C1C 108.340 3.000
MLR O2C C2C C1C 109.470 3.000
MLR C2C O2C HOC2 109.470 3.000
MLR C5C O5C C1C 111.800 3.000
MLR O5C C1C H1C 109.470 3.000
MLR O5C C1C O4B 109.470 3.000
MLR O5C C1C C2C 109.470 3.000
MLR H1C C1C O4B 109.470 3.000
MLR H1C C1C C2C 108.340 3.000
MLR O4B C1C C2C 109.470 3.000
MLR C1C O4B C4B 111.800 3.000
MLR O4B C4B H4B 109.470 3.000
MLR O4B C4B C3B 109.470 3.000
MLR O4B C4B C5B 109.470 3.000
MLR H4B C4B C3B 108.340 3.000
MLR H4B C4B C5B 108.340 3.000
MLR C3B C4B C5B 111.000 3.000
MLR C4B C3B H3B 108.340 3.000
MLR C4B C3B O3B 109.470 3.000
MLR C4B C3B C2B 111.000 3.000
MLR H3B C3B O3B 109.470 3.000
MLR H3B C3B C2B 108.340 3.000
MLR O3B C3B C2B 109.470 3.000
MLR C3B O3B HOB3 109.470 3.000
MLR C3B C2B H2B 108.340 3.000
MLR C3B C2B O2B 109.470 3.000
MLR C3B C2B C1B 111.000 3.000
MLR H2B C2B O2B 109.470 3.000
MLR H2B C2B C1B 108.340 3.000
MLR O2B C2B C1B 109.470 3.000
MLR C2B O2B HOB2 109.470 3.000
MLR C4B C5B H5B 108.340 3.000
MLR C4B C5B C6B 111.000 3.000
MLR C4B C5B O5B 109.470 3.000
MLR H5B C5B C6B 108.340 3.000
MLR H5B C5B O5B 109.470 3.000
MLR C6B C5B O5B 109.470 3.000
MLR C5B C6B H6B1 109.470 3.000
MLR C5B C6B H6B2 109.470 3.000
MLR C5B C6B O6B 109.470 3.000
MLR H6B1 C6B H6B2 107.900 3.000
MLR H6B1 C6B O6B 109.470 3.000
MLR H6B2 C6B O6B 109.470 3.000
MLR C6B O6B HOB6 109.470 3.000
MLR C5B O5B C1B 111.800 3.000
MLR O5B C1B H1B 109.470 3.000
MLR O5B C1B O4A 109.470 3.000
MLR O5B C1B C2B 109.470 3.000
MLR H1B C1B O4A 109.470 3.000
MLR H1B C1B C2B 108.340 3.000
MLR O4A C1B C2B 109.470 3.000
MLR C1B O4A C4A 111.800 3.000
MLR O4A C4A H4A 109.470 3.000
MLR O4A C4A C3A 109.470 3.000
MLR O4A C4A C5A 109.470 3.000
MLR H4A C4A C3A 108.340 3.000
MLR H4A C4A C5A 108.340 3.000
MLR C3A C4A C5A 111.000 3.000
MLR C4A C3A H3A 108.340 3.000
MLR C4A C3A O3A 109.470 3.000
MLR C4A C3A C2A 111.000 3.000
MLR H3A C3A O3A 109.470 3.000
MLR H3A C3A C2A 108.340 3.000
MLR O3A C3A C2A 109.470 3.000
MLR C3A O3A HOA3 109.470 3.000
MLR C3A C2A H2A 108.340 3.000
MLR C3A C2A O2A 109.470 3.000
MLR C3A C2A C1A 111.000 3.000
MLR H2A C2A O2A 109.470 3.000
MLR H2A C2A C1A 108.340 3.000
MLR O2A C2A C1A 109.470 3.000
MLR C2A O2A HOA2 109.470 3.000
MLR C4A C5A H5A 108.340 3.000
MLR C4A C5A C6A 111.000 3.000
MLR C4A C5A O5A 109.470 3.000
MLR H5A C5A C6A 108.340 3.000
MLR H5A C5A O5A 109.470 3.000
MLR C6A C5A O5A 109.470 3.000
MLR C5A C6A H6A1 109.470 3.000
MLR C5A C6A H6A2 109.470 3.000
MLR C5A C6A O6A 109.470 3.000
MLR H6A1 C6A H6A2 107.900 3.000
MLR H6A1 C6A O6A 109.470 3.000
MLR H6A2 C6A O6A 109.470 3.000
MLR C6A O6A HOA6 109.470 3.000
MLR C5A O5A C1A 111.800 3.000
MLR O5A C1A H1A 109.470 3.000
MLR O5A C1A O1X 109.470 3.000
MLR O5A C1A C2A 109.470 3.000
MLR H1A C1A O1X 109.470 3.000
MLR H1A C1A C2A 108.340 3.000
MLR O1X C1A C2A 109.470 3.000
MLR C1A O1X H1X 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
MLR var_1 HOC6 O6C C6C C5C 179.995 20.000 1
MLR var_2 O6C C6C C5C O5C 59.880 20.000 3
MLR var_3 C6C C5C C4C C3C 180.000 20.000 3
MLR var_4 C5C C4C O4C HOC4 179.496 20.000 1
MLR var_5 C5C C4C C3C C2C 60.000 20.000 3
MLR var_6 C4C C3C O3C HOC3 -179.224 20.000 1
MLR var_7 C4C C3C C2C O2C 180.000 20.000 3
MLR var_8 C3C C2C O2C HOC2 179.613 20.000 1
MLR var_9 C6C C5C O5C C1C 180.000 20.000 1
MLR var_10 C5C O5C C1C O4B 60.000 20.000 1
MLR var_11 O5C C1C C2C C3C 60.000 20.000 3
MLR var_12 O5C C1C O4B C4B 74.181 20.000 1
MLR var_13 C1C O4B C4B C5B -157.930 20.000 1
MLR var_14 O4B C4B C3B C2B 180.000 20.000 3
MLR var_15 C4B C3B O3B HOB3 179.946 20.000 1
MLR var_16 C4B C3B C2B O2B 180.000 20.000 3
MLR var_17 C3B C2B O2B HOB2 -179.963 20.000 1
MLR var_18 O4B C4B C5B O5B 180.000 20.000 3
MLR var_19 C4B C5B C6B O6B -173.455 20.000 3
MLR var_20 C5B C6B O6B HOB6 -179.948 20.000 1
MLR var_21 C4B C5B O5B C1B 60.000 20.000 1
MLR var_22 C5B O5B C1B O4A 60.000 20.000 1
MLR var_23 O5B C1B C2B C3B 60.000 20.000 3
MLR var_24 O5B C1B O4A C4A 74.356 20.000 1
MLR var_25 C1B O4A C4A C5A -155.100 20.000 1
MLR var_26 O4A C4A C3A C2A 180.000 20.000 3
MLR var_27 C4A C3A O3A HOA3 179.955 20.000 1
MLR var_28 C4A C3A C2A O2A 180.000 20.000 3
MLR var_29 C3A C2A O2A HOA2 -179.960 20.000 1
MLR var_30 O4A C4A C5A O5A 180.000 20.000 3
MLR var_31 C4A C5A C6A O6A -176.745 20.000 3
MLR var_32 C5A C6A O6A HOA6 179.996 20.000 1
MLR var_33 C4A C5A O5A C1A 60.000 20.000 1
MLR var_34 C5A O5A C1A O1X 60.000 20.000 1
MLR var_35 O5A C1A C2A C3A 60.000 20.000 3
MLR var_36 O5A C1A O1X H1X 59.675 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
MLR chir_01 C1A C2A O1X O5A negativ
MLR chir_02 C2A C1A C3A O2A negativ
MLR chir_03 C3A C2A C4A O3A positiv
MLR chir_04 C4A C3A C5A O4A negativ
MLR chir_05 C5A C4A C6A O5A negativ
MLR chir_06 C1B O4A C2B O5B positiv
MLR chir_07 C2B C1B C3B O2B negativ
MLR chir_08 C3B C2B C4B O3B positiv
MLR chir_09 C4B C3B C5B O4B negativ
MLR chir_10 C5B C4B C6B O5B negativ
MLR chir_11 C1C O4B C2C O5C positiv
MLR chir_12 C2C C1C C3C O2C negativ
MLR chir_13 C3C C2C C4C O3C positiv
MLR chir_14 C4C C3C C5C O4C negativ
MLR chir_15 C5C C4C C6C O5C negativ
# ------------------------------------------------------
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