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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
QQQ QQQ '1-(1-methylethyl)-1H-benzimidazole-2' non-polymer 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QQQ
#
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
QQQ O12 O OS 0.000 0.000 0.000 0.000
QQQ S10 S ST 0.000 -1.272 0.554 0.309
QQQ O13 O OS 0.000 -1.725 1.796 -0.212
QQQ O11 O OH1 0.000 -1.329 0.678 1.825
QQQ HO11 H H 0.000 -0.741 1.293 2.249
QQQ C8 C CR5 0.000 -2.468 -0.650 -0.162
QQQ N9 N NR5 0.000 -3.792 -0.402 -0.350
QQQ C14 C CH1 0.000 -4.463 0.892 -0.198
QQQ H14 H H 0.000 -3.746 1.634 0.182
QQQ C16 C CH3 0.000 -5.623 0.751 0.790
QQQ H16B H H 0.000 -6.364 0.116 0.378
QQQ H16A H H 0.000 -5.268 0.335 1.697
QQQ H16 H H 0.000 -6.043 1.705 0.981
QQQ C15 C CH3 0.000 -5.000 1.350 -1.554
QQQ H15B H H 0.000 -5.486 2.286 -1.445
QQQ H15A H H 0.000 -4.198 1.448 -2.238
QQQ H15 H H 0.000 -5.691 0.636 -1.921
QQQ C2 C CR56 0.000 -4.387 -1.594 -0.712
QQQ C3 C CR56 0.000 -3.358 -2.553 -0.721
QQQ N7 N NRD5 0.000 -2.214 -1.908 -0.376
QQQ C1 C CR16 0.000 -5.684 -1.970 -1.030
QQQ H1 H H 0.000 -6.479 -1.236 -1.026
QQQ C6 C CR16 0.000 -5.955 -3.283 -1.352
QQQ H6 H H 0.000 -6.967 -3.578 -1.599
QQQ C5 C CR16 0.000 -4.941 -4.229 -1.361
QQQ H5 H H 0.000 -5.168 -5.256 -1.617
QQQ C4 C CR16 0.000 -3.657 -3.877 -1.051
QQQ H4 H H 0.000 -2.873 -4.624 -1.060
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
QQQ O12 n/a S10 START
QQQ S10 O12 C8 .
QQQ O13 S10 . .
QQQ O11 S10 HO11 .
QQQ HO11 O11 . .
QQQ C8 S10 N9 .
QQQ N9 C8 C2 .
QQQ C14 N9 C15 .
QQQ H14 C14 . .
QQQ C16 C14 H16 .
QQQ H16B C16 . .
QQQ H16A C16 . .
QQQ H16 C16 . .
QQQ C15 C14 H15 .
QQQ H15B C15 . .
QQQ H15A C15 . .
QQQ H15 C15 . .
QQQ C2 N9 C1 .
QQQ C3 C2 N7 .
QQQ N7 C3 . .
QQQ C1 C2 C6 .
QQQ H1 C1 . .
QQQ C6 C1 C5 .
QQQ H6 C6 . .
QQQ C5 C6 C4 .
QQQ H5 C5 . .
QQQ C4 C5 H4 .
QQQ H4 C4 . END
QQQ C8 N7 . ADD
QQQ C3 C4 . 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
QQQ O11 S10 single 1.635 0.020
QQQ HO11 O11 single 0.967 0.020
QQQ O13 S10 double 1.436 0.020
QQQ C8 S10 single 1.645 0.020
QQQ S10 O12 double 1.436 0.020
QQQ C8 N7 double 1.350 0.020
QQQ N9 C8 single 1.337 0.020
QQQ N7 C3 single 1.350 0.020
QQQ C3 C4 double 1.390 0.020
QQQ C3 C2 single 1.490 0.020
QQQ C4 C5 single 1.390 0.020
QQQ H4 C4 single 1.083 0.020
QQQ C5 C6 double 1.390 0.020
QQQ H5 C5 single 1.083 0.020
QQQ C6 C1 single 1.390 0.020
QQQ H6 C6 single 1.083 0.020
QQQ C1 C2 double 1.390 0.020
QQQ H1 C1 single 1.083 0.020
QQQ C2 N9 single 1.337 0.020
QQQ C14 N9 single 1.485 0.020
QQQ C16 C14 single 1.524 0.020
QQQ C15 C14 single 1.524 0.020
QQQ H14 C14 single 1.099 0.020
QQQ H15 C15 single 1.059 0.020
QQQ H15A C15 single 1.059 0.020
QQQ H15B C15 single 1.059 0.020
QQQ H16 C16 single 1.059 0.020
QQQ H16A C16 single 1.059 0.020
QQQ H16B C16 single 1.059 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
QQQ O12 S10 O13 109.500 3.000
QQQ O12 S10 O11 109.500 3.000
QQQ O12 S10 C8 109.500 3.000
QQQ O13 S10 O11 109.500 3.000
QQQ O13 S10 C8 109.500 3.000
QQQ O11 S10 C8 109.500 3.000
QQQ S10 O11 HO11 120.000 3.000
QQQ S10 C8 N9 108.000 3.000
QQQ S10 C8 N7 108.000 3.000
QQQ N9 C8 N7 108.000 3.000
QQQ C8 N9 C14 126.000 3.000
QQQ C8 N9 C2 108.000 3.000
QQQ C14 N9 C2 126.000 3.000
QQQ N9 C14 H14 109.470 3.000
QQQ N9 C14 C16 109.500 3.000
QQQ N9 C14 C15 109.500 3.000
QQQ H14 C14 C16 108.340 3.000
QQQ H14 C14 C15 108.340 3.000
QQQ C16 C14 C15 111.000 3.000
QQQ C14 C16 H16B 109.470 3.000
QQQ C14 C16 H16A 109.470 3.000
QQQ C14 C16 H16 109.470 3.000
QQQ H16B C16 H16A 109.470 3.000
QQQ H16B C16 H16 109.470 3.000
QQQ H16A C16 H16 109.470 3.000
QQQ C14 C15 H15B 109.470 3.000
QQQ C14 C15 H15A 109.470 3.000
QQQ C14 C15 H15 109.470 3.000
QQQ H15B C15 H15A 109.470 3.000
QQQ H15B C15 H15 109.470 3.000
QQQ H15A C15 H15 109.470 3.000
QQQ N9 C2 C3 108.000 3.000
QQQ N9 C2 C1 132.000 3.000
QQQ C3 C2 C1 120.000 3.000
QQQ C2 C3 N7 108.000 3.000
QQQ C2 C3 C4 120.000 3.000
QQQ N7 C3 C4 132.000 3.000
QQQ C3 N7 C8 108.000 3.000
QQQ C2 C1 H1 120.000 3.000
QQQ C2 C1 C6 120.000 3.000
QQQ H1 C1 C6 120.000 3.000
QQQ C1 C6 H6 120.000 3.000
QQQ C1 C6 C5 120.000 3.000
QQQ H6 C6 C5 120.000 3.000
QQQ C6 C5 H5 120.000 3.000
QQQ C6 C5 C4 120.000 3.000
QQQ H5 C5 C4 120.000 3.000
QQQ C5 C4 H4 120.000 3.000
QQQ C5 C4 C3 120.000 3.000
QQQ H4 C4 C3 120.000 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
QQQ var_1 O12 S10 O11 HO11 66.385 20.000 1
QQQ var_2 O12 S10 C8 N9 -162.597 20.000 1
QQQ CONST_1 S10 C8 N7 C3 180.000 0.000 0
QQQ CONST_2 S10 C8 N9 C2 180.000 0.000 0
QQQ var_3 C8 N9 C14 C15 115.055 20.000 1
QQQ var_4 N9 C14 C16 H16 173.934 20.000 3
QQQ var_5 N9 C14 C15 H15 60.002 20.000 3
QQQ CONST_3 C8 N9 C2 C1 180.000 0.000 0
QQQ CONST_4 N9 C2 C3 N7 0.000 0.000 0
QQQ CONST_5 C2 C3 C4 C5 0.000 0.000 0
QQQ CONST_6 C2 C3 N7 C8 0.000 0.000 0
QQQ CONST_7 N9 C2 C1 C6 180.000 0.000 0
QQQ CONST_8 C2 C1 C6 C5 0.000 0.000 0
QQQ CONST_9 C1 C6 C5 C4 0.000 0.000 0
QQQ CONST_10 C6 C5 C4 C3 0.000 0.000 0
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
QQQ chir_01 S10 O11 O13 O12 negativ
QQQ chir_02 C14 N9 C15 C16 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
QQQ plan-1 C8 0.020
QQQ plan-1 S10 0.020
QQQ plan-1 N7 0.020
QQQ plan-1 N9 0.020
QQQ plan-1 C3 0.020
QQQ plan-1 C4 0.020
QQQ plan-1 C2 0.020
QQQ plan-1 C5 0.020
QQQ plan-1 C6 0.020
QQQ plan-1 C1 0.020
QQQ plan-1 H4 0.020
QQQ plan-1 H5 0.020
QQQ plan-1 H6 0.020
QQQ plan-1 H1 0.020
QQQ plan-1 C14 0.020
# ------------------------------------------------------
|
