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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
3MQ 3MQ '(5-thiophen-2-ylisoxazol-3-yl)methan' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3MQ
#
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
3MQ O07 O OH1 0.000 0.000 0.000 0.000
3MQ HO07 H H 0.000 0.967 0.022 0.000
3MQ C06 C CH2 0.000 -0.444 -1.358 0.000
3MQ H06 H H 0.000 -0.068 -1.864 0.892
3MQ H06A H H 0.000 -0.066 -1.865 -0.890
3MQ C03 C CR5 0.000 -1.951 -1.394 -0.002
3MQ C02 C CR15 0.000 -2.818 -0.285 -0.003
3MQ H02 H H 0.000 -2.558 0.766 -0.003
3MQ N04 N NRD5 0.000 -2.704 -2.457 -0.003
3MQ O05 O O2 0.000 -3.881 -2.179 -0.004
3MQ C01 C CR5 0.000 -4.071 -0.847 -0.005
3MQ C08 C CR5 0.000 -5.358 -0.137 -0.001
3MQ S09 S S2 0.000 -5.556 1.611 -0.001
3MQ C12 C CR15 0.000 -6.584 -0.730 0.004
3MQ H12 H H 0.000 -6.716 -1.805 0.006
3MQ C11 C CR15 0.000 -7.642 0.151 0.006
3MQ H11 H H 0.000 -8.673 -0.180 0.008
3MQ C10 C CR15 0.000 -7.307 1.445 0.004
3MQ H10 H H 0.000 -8.009 2.269 0.005
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
3MQ O07 n/a C06 START
3MQ HO07 O07 . .
3MQ C06 O07 C03 .
3MQ H06 C06 . .
3MQ H06A C06 . .
3MQ C03 C06 N04 .
3MQ C02 C03 H02 .
3MQ H02 C02 . .
3MQ N04 C03 O05 .
3MQ O05 N04 C01 .
3MQ C01 O05 C08 .
3MQ C08 C01 C12 .
3MQ S09 C08 . .
3MQ C12 C08 C11 .
3MQ H12 C12 . .
3MQ C11 C12 C10 .
3MQ H11 C11 . .
3MQ C10 C11 H10 .
3MQ H10 C10 . END
3MQ C10 S09 . ADD
3MQ C01 C02 . 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
3MQ C10 C11 double 1.380 0.020
3MQ C10 S09 single 1.745 0.020
3MQ H10 C10 single 1.083 0.020
3MQ C08 C01 single 1.490 0.020
3MQ C01 O05 single 1.370 0.020
3MQ C01 C02 double 1.387 0.020
3MQ C02 C03 single 1.387 0.020
3MQ H02 C02 single 1.083 0.020
3MQ N04 C03 double 1.350 0.020
3MQ C03 C06 single 1.510 0.020
3MQ O05 N04 single 1.337 0.020
3MQ C06 O07 single 1.432 0.020
3MQ H06 C06 single 1.092 0.020
3MQ H06A C06 single 1.092 0.020
3MQ HO07 O07 single 0.967 0.020
3MQ S09 C08 single 1.745 0.020
3MQ C12 C08 double 1.387 0.020
3MQ C11 C12 single 1.380 0.020
3MQ H11 C11 single 1.083 0.020
3MQ H12 C12 single 1.083 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
3MQ HO07 O07 C06 109.470 3.000
3MQ O07 C06 H06 109.470 3.000
3MQ O07 C06 H06A 109.470 3.000
3MQ O07 C06 C03 109.500 3.000
3MQ H06 C06 H06A 107.900 3.000
3MQ H06 C06 C03 109.470 3.000
3MQ H06A C06 C03 109.470 3.000
3MQ C06 C03 C02 126.000 3.000
3MQ C06 C03 N04 126.000 3.000
3MQ C02 C03 N04 108.000 3.000
3MQ C03 C02 H02 126.000 3.000
3MQ C03 C02 C01 108.000 3.000
3MQ H02 C02 C01 126.000 3.000
3MQ C03 N04 O05 108.000 3.000
3MQ N04 O05 C01 120.000 3.000
3MQ O05 C01 C08 108.000 3.000
3MQ O05 C01 C02 108.000 3.000
3MQ C08 C01 C02 108.000 3.000
3MQ C01 C08 S09 108.000 3.000
3MQ C01 C08 C12 108.000 3.000
3MQ S09 C08 C12 108.000 3.000
3MQ C08 S09 C10 91.035 3.000
3MQ C08 C12 H12 126.000 3.000
3MQ C08 C12 C11 108.000 3.000
3MQ H12 C12 C11 126.000 3.000
3MQ C12 C11 H11 126.000 3.000
3MQ C12 C11 C10 108.000 3.000
3MQ H11 C11 C10 126.000 3.000
3MQ C11 C10 H10 126.000 3.000
3MQ C11 C10 S09 108.000 3.000
3MQ H10 C10 S09 108.000 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
3MQ var_1 HO07 O07 C06 C03 -179.944 20.000 1
3MQ var_2 O07 C06 C03 N04 179.990 20.000 2
3MQ CONST_1 C06 C03 C02 C01 180.000 0.000 0
3MQ CONST_2 C06 C03 N04 O05 180.000 0.000 0
3MQ CONST_3 C03 N04 O05 C01 0.000 0.000 0
3MQ CONST_4 N04 O05 C01 C08 180.000 0.000 0
3MQ CONST_5 O05 C01 C02 C03 0.000 0.000 0
3MQ CONST_6 O05 C01 C08 C12 0.000 0.000 0
3MQ CONST_7 C01 C08 S09 C10 180.000 0.000 0
3MQ CONST_8 C01 C08 C12 C11 180.000 0.000 0
3MQ CONST_9 C08 C12 C11 C10 0.000 0.000 0
3MQ CONST_10 C12 C11 C10 S09 0.000 0.000 0
3MQ CONST_11 C11 C10 S09 C08 0.000 0.000 0
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
3MQ plan-1 C10 0.020
3MQ plan-1 S09 0.020
3MQ plan-1 C11 0.020
3MQ plan-1 H10 0.020
3MQ plan-1 C08 0.020
3MQ plan-1 C12 0.020
3MQ plan-1 C01 0.020
3MQ plan-1 H11 0.020
3MQ plan-1 H12 0.020
3MQ plan-2 C01 0.020
3MQ plan-2 C02 0.020
3MQ plan-2 O05 0.020
3MQ plan-2 C08 0.020
3MQ plan-2 C03 0.020
3MQ plan-2 N04 0.020
3MQ plan-2 H02 0.020
3MQ plan-2 C06 0.020
# ------------------------------------------------------
|
