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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
MQA MQA '. ' non-polymer 44 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MQA
#
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
MQA O11 O O 0.000 0.000 0.000 0.000
MQA C11 C C 0.000 -0.697 -0.867 0.489
MQA N12 N NH2 0.000 -0.237 -2.131 0.581
MQA HN1A H H 0.000 0.690 -2.363 0.243
MQA HN12 H H 0.000 -0.814 -2.857 0.988
MQA O10 O O2 0.000 -1.929 -0.565 0.942
MQA C10 C CH2 0.000 -2.359 0.815 0.811
MQA H10 H H 0.000 -2.354 1.099 -0.243
MQA H10A H H 0.000 -1.675 1.462 1.365
MQA C9 C CH1 0.000 -3.773 0.964 1.374
MQA H9 H H 0.000 -3.831 0.551 2.391
MQA C9A C CT 0.000 -4.206 2.436 1.364
MQA O24 O O2 0.000 -4.795 2.829 2.605
MQA C25 C CH3 0.000 -5.941 2.061 2.975
MQA H25B H H 0.000 -6.688 2.158 2.231
MQA H25A H H 0.000 -5.668 1.041 3.069
MQA H25 H H 0.000 -6.317 2.411 3.901
MQA C1 C CH1 0.000 -3.053 3.364 0.953
MQA H1 H H 0.000 -2.351 3.724 1.718
MQA N2 N NH1 0.000 -2.670 3.429 -0.463
MQA HN2 H H 0.000 -2.098 3.072 -1.215
MQA C2 C CH1 0.000 -3.701 4.377 -0.020
MQA H2 H H 0.000 -3.453 5.445 0.067
MQA N4 N N 0.000 -5.163 2.514 0.244
MQA C3 C CH2 0.000 -5.184 3.945 -0.115
MQA H3A H H 0.000 -5.782 4.535 0.582
MQA H3 H H 0.000 -5.547 4.108 -1.132
MQA C4A C CR6 0.000 -5.607 1.253 -0.048
MQA C5 C CR6 0.000 -6.765 0.827 -0.891
MQA O5 O O 0.000 -7.516 1.665 -1.353
MQA C8A C CR6 0.000 -4.784 0.291 0.467
MQA C8 C CR6 0.000 -4.996 -1.123 0.166
MQA O8 O O 0.000 -4.254 -1.972 0.617
MQA C7 C CR6 0.000 -6.177 -1.526 -0.653
MQA O7 O O2 0.000 -6.388 -2.836 -0.916
MQA C24 C CH3 0.000 -6.754 -3.668 0.186
MQA H24B H H 0.000 -7.609 -3.266 0.666
MQA H24A H H 0.000 -6.974 -4.644 -0.164
MQA H24 H H 0.000 -5.952 -3.714 0.877
MQA C6 C CR6 0.000 -7.002 -0.589 -1.166
MQA CM6 C CH3 0.000 -8.171 -1.004 -2.021
MQA HM6B H H 0.000 -8.562 -1.921 -1.663
MQA HM6A H H 0.000 -8.922 -0.259 -1.979
MQA HM6 H H 0.000 -7.850 -1.125 -3.023
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
MQA O11 n/a C11 START
MQA C11 O11 O10 .
MQA N12 C11 HN12 .
MQA HN1A N12 . .
MQA HN12 N12 . .
MQA O10 C11 C10 .
MQA C10 O10 C9 .
MQA H10 C10 . .
MQA H10A C10 . .
MQA C9 C10 C9A .
MQA H9 C9 . .
MQA C9A C9 N4 .
MQA O24 C9A C25 .
MQA C25 O24 H25 .
MQA H25B C25 . .
MQA H25A C25 . .
MQA H25 C25 . .
MQA C1 C9A N2 .
MQA H1 C1 . .
MQA N2 C1 C2 .
MQA HN2 N2 . .
MQA C2 N2 H2 .
MQA H2 C2 . .
MQA N4 C9A C4A .
MQA C3 N4 H3 .
MQA H3A C3 . .
MQA H3 C3 . .
MQA C4A N4 C8A .
MQA C5 C4A O5 .
MQA O5 C5 . .
MQA C8A C4A C8 .
MQA C8 C8A C7 .
MQA O8 C8 . .
MQA C7 C8 C6 .
MQA O7 C7 C24 .
MQA C24 O7 H24 .
MQA H24B C24 . .
MQA H24A C24 . .
MQA H24 C24 . .
MQA C6 C7 CM6 .
MQA CM6 C6 HM6 .
MQA HM6B CM6 . .
MQA HM6A CM6 . .
MQA HM6 CM6 . END
MQA C1 C2 . ADD
MQA C2 C3 . ADD
MQA C5 C6 . ADD
MQA C9 C8A . 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
MQA C1 C9A single 1.524 0.020
MQA N2 C1 single 1.450 0.020
MQA C1 C2 single 1.524 0.020
MQA H1 C1 single 1.099 0.020
MQA C2 C3 single 1.524 0.020
MQA C2 N2 single 1.450 0.020
MQA H2 C2 single 1.099 0.020
MQA C3 N4 single 1.455 0.020
MQA H3 C3 single 1.092 0.020
MQA H3A C3 single 1.092 0.020
MQA C5 C6 single 1.487 0.020
MQA C5 C4A single 1.487 0.020
MQA O5 C5 double 1.250 0.020
MQA C6 C7 double 1.487 0.020
MQA CM6 C6 single 1.506 0.020
MQA O7 C7 single 1.370 0.020
MQA C7 C8 single 1.487 0.020
MQA O8 C8 double 1.250 0.020
MQA C8 C8A single 1.487 0.020
MQA C9 C8A single 1.480 0.020
MQA C9 C10 single 1.524 0.020
MQA C9A C9 single 1.524 0.020
MQA H9 C9 single 1.099 0.020
MQA C10 O10 single 1.426 0.020
MQA H10 C10 single 1.092 0.020
MQA H10A C10 single 1.092 0.020
MQA C11 O11 double 1.220 0.020
MQA O10 C11 single 1.454 0.020
MQA N12 C11 single 1.332 0.020
MQA HM6 CM6 single 1.059 0.020
MQA HM6A CM6 single 1.059 0.020
MQA HM6B CM6 single 1.059 0.020
MQA C24 O7 single 1.426 0.020
MQA H24 C24 single 1.059 0.020
MQA H24A C24 single 1.059 0.020
MQA H24B C24 single 1.059 0.020
MQA C8A C4A double 1.487 0.020
MQA C4A N4 single 1.400 0.020
MQA N4 C9A single 1.455 0.020
MQA O24 C9A single 1.426 0.020
MQA C25 O24 single 1.426 0.020
MQA H25 C25 single 1.059 0.020
MQA H25A C25 single 1.059 0.020
MQA H25B C25 single 1.059 0.020
MQA HN2 N2 single 1.010 0.020
MQA HN12 N12 single 1.010 0.020
MQA HN1A N12 single 1.010 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
MQA O11 C11 N12 123.000 3.000
MQA O11 C11 O10 119.000 3.000
MQA N12 C11 O10 120.000 3.000
MQA C11 N12 HN1A 120.000 3.000
MQA C11 N12 HN12 120.000 3.000
MQA HN1A N12 HN12 120.000 3.000
MQA C11 O10 C10 120.000 3.000
MQA O10 C10 H10 109.470 3.000
MQA O10 C10 H10A 109.470 3.000
MQA O10 C10 C9 109.470 3.000
MQA H10 C10 H10A 107.900 3.000
MQA H10 C10 C9 109.470 3.000
MQA H10A C10 C9 109.470 3.000
MQA C10 C9 H9 108.340 3.000
MQA C10 C9 C9A 111.000 3.000
MQA C10 C9 C8A 109.470 3.000
MQA H9 C9 C9A 108.340 3.000
MQA H9 C9 C8A 109.470 3.000
MQA C9A C9 C8A 109.470 3.000
MQA C9 C9A C1 111.000 3.000
MQA C9 C9A O24 109.470 3.000
MQA C9 C9A N4 111.600 3.000
MQA C1 C9A O24 109.470 3.000
MQA C1 C9A N4 111.600 3.000
MQA O24 C9A N4 109.500 3.000
MQA C9A C1 H1 108.340 3.000
MQA C9A C1 N2 110.000 3.000
MQA C9A C1 C2 111.000 3.000
MQA H1 C1 N2 108.550 3.000
MQA H1 C1 C2 108.340 3.000
MQA N2 C1 C2 58.297 3.000
MQA C1 N2 HN2 118.500 3.000
MQA C1 N2 C2 63.406 3.000
MQA HN2 N2 C2 118.500 3.000
MQA N2 C2 H2 108.550 3.000
MQA N2 C2 C1 58.297 3.000
MQA N2 C2 C3 110.000 3.000
MQA C1 C2 C3 111.000 3.000
MQA H2 C2 C1 108.340 3.000
MQA H2 C2 C3 108.340 3.000
MQA C9A O24 C25 120.000 3.000
MQA O24 C25 H25B 109.470 3.000
MQA O24 C25 H25A 109.470 3.000
MQA O24 C25 H25 109.470 3.000
MQA H25B C25 H25A 109.470 3.000
MQA H25B C25 H25 109.470 3.000
MQA H25A C25 H25 109.470 3.000
MQA C9A N4 C3 120.000 3.000
MQA C9A N4 C4A 120.000 3.000
MQA C3 N4 C4A 120.000 3.000
MQA N4 C3 H3A 109.470 3.000
MQA N4 C3 H3 109.470 3.000
MQA N4 C3 C2 105.000 3.000
MQA H3A C3 H3 107.900 3.000
MQA H3A C3 C2 109.470 3.000
MQA H3 C3 C2 109.470 3.000
MQA N4 C4A C5 120.000 3.000
MQA N4 C4A C8A 120.000 3.000
MQA C5 C4A C8A 120.000 3.000
MQA C4A C5 O5 120.000 3.000
MQA C4A C5 C6 120.000 3.000
MQA O5 C5 C6 120.000 3.000
MQA C4A C8A C8 120.000 3.000
MQA C4A C8A C9 120.000 3.000
MQA C8 C8A C9 120.000 3.000
MQA C8A C8 O8 120.000 3.000
MQA C8A C8 C7 120.000 3.000
MQA O8 C8 C7 120.000 3.000
MQA C8 C7 O7 120.000 3.000
MQA C8 C7 C6 120.000 3.000
MQA O7 C7 C6 120.000 3.000
MQA C7 O7 C24 120.000 3.000
MQA O7 C24 H24B 109.470 3.000
MQA O7 C24 H24A 109.470 3.000
MQA O7 C24 H24 109.470 3.000
MQA H24B C24 H24A 109.470 3.000
MQA H24B C24 H24 109.470 3.000
MQA H24A C24 H24 109.470 3.000
MQA C7 C6 CM6 120.000 3.000
MQA C7 C6 C5 120.000 3.000
MQA CM6 C6 C5 120.000 3.000
MQA C6 CM6 HM6B 109.470 3.000
MQA C6 CM6 HM6A 109.470 3.000
MQA C6 CM6 HM6 109.470 3.000
MQA HM6B CM6 HM6A 109.470 3.000
MQA HM6B CM6 HM6 109.470 3.000
MQA HM6A CM6 HM6 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
MQA CONST_1 O11 C11 N12 HN12 180.000 0.000 0
MQA var_1 O11 C11 O10 C10 0.053 20.000 1
MQA var_2 C11 O10 C10 C9 179.966 20.000 1
MQA var_3 O10 C10 C9 C9A 174.984 20.000 3
MQA var_4 C10 C9 C8A C4A -120.000 20.000 1
MQA var_5 C10 C9 C9A N4 120.000 20.000 1
MQA var_6 C9 C9A C1 N2 90.000 20.000 1
MQA var_7 C9A C1 C2 N2 -120.000 20.000 3
MQA var_8 C9A C1 N2 C2 89.772 20.000 3
MQA var_9 N2 C2 C3 N4 30.000 20.000 3
MQA var_10 C9 C9A O24 C25 -58.380 20.000 1
MQA var_11 C9A O24 C25 H25 -179.982 20.000 1
MQA var_12 C9 C9A N4 C4A 30.000 20.000 1
MQA var_13 C9A N4 C3 C2 30.000 20.000 1
MQA var_14 C9A N4 C4A C8A -30.000 20.000 1
MQA CONST_2 N4 C4A C5 O5 0.000 0.000 0
MQA CONST_3 C4A C5 C6 C7 0.000 0.000 0
MQA CONST_4 N4 C4A C8A C8 180.000 0.000 0
MQA CONST_5 C4A C8A C8 C7 0.000 0.000 0
MQA CONST_6 C8A C8 C7 C6 0.000 0.000 0
MQA var_15 C8 C7 O7 C24 68.305 20.000 1
MQA var_16 C7 O7 C24 H24 -65.011 20.000 1
MQA CONST_7 C8 C7 C6 CM6 180.000 0.000 0
MQA var_17 C7 C6 CM6 HM6 -84.974 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
MQA chir_01 C1 C2 C9A N2 negativ
MQA chir_02 C2 C1 C3 N2 positiv
MQA chir_03 C9 C10 C8A C9A positiv
MQA chir_04 C9A C1 C9 N4 positiv
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
MQA plan-1 C5 0.020
MQA plan-1 C6 0.020
MQA plan-1 O5 0.020
MQA plan-1 C4A 0.020
MQA plan-1 C7 0.020
MQA plan-1 C8 0.020
MQA plan-1 C8A 0.020
MQA plan-1 CM6 0.020
MQA plan-1 O7 0.020
MQA plan-1 O8 0.020
MQA plan-1 N4 0.020
MQA plan-1 C9 0.020
MQA plan-2 C11 0.020
MQA plan-2 O10 0.020
MQA plan-2 O11 0.020
MQA plan-2 N12 0.020
MQA plan-2 HN1A 0.020
MQA plan-2 HN12 0.020
MQA plan-3 N4 0.020
MQA plan-3 C3 0.020
MQA plan-3 C4A 0.020
MQA plan-3 C9A 0.020
MQA plan-4 N2 0.020
MQA plan-4 C1 0.020
MQA plan-4 C2 0.020
MQA plan-4 HN2 0.020
MQA plan-5 N12 0.020
MQA plan-5 C11 0.020
MQA plan-5 HN12 0.020
MQA plan-5 HN1A 0.020
# ------------------------------------------------------
|
