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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
APQ APQ '2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3' non-polymer 34 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APQ
#
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
APQ O1 O O 0.000 0.000 0.000 0.000
APQ C7 C CR6 0.000 -1.199 -0.157 -0.136
APQ N1 N NR16 0.000 -1.763 -0.221 -1.365
APQ HN11 H H 0.000 -1.165 -0.136 -2.212
APQ C8 C CR6 0.000 -3.109 -0.397 -1.501
APQ N2 N NH2 0.000 -3.637 -0.455 -2.768
APQ HN22 H H 0.000 -3.034 -0.366 -3.578
APQ HN21 H H 0.000 -4.633 -0.586 -2.903
APQ N3 N NRD6 0.000 -3.922 -0.514 -0.482
APQ C4 C CR66 0.000 -2.088 -0.286 1.026
APQ C3 C CR66 0.000 -3.468 -0.473 0.795
APQ C5 C CR16 0.000 -1.601 -0.232 2.332
APQ H51 H H 0.000 -0.543 -0.094 2.516
APQ C6 C CR6 0.000 -2.484 -0.358 3.389
APQ N4 N NH2 0.000 -2.006 -0.307 4.704
APQ HN42 H H 0.000 -2.642 -0.399 5.493
APQ HN41 H H 0.000 -1.014 -0.176 4.893
APQ C1 C CR16 0.000 -3.847 -0.537 3.154
APQ H11 H H 0.000 -4.525 -0.635 3.993
APQ C2 C CR6 0.000 -4.337 -0.591 1.881
APQ C9 C CH2 0.000 -5.813 -0.787 1.650
APQ H91 H H 0.000 -6.236 -1.370 2.470
APQ H92 H H 0.000 -5.966 -1.320 0.709
APQ S1 S S2 0.000 -6.632 0.830 1.571
APQ C10 C CH2 0.000 -8.344 0.304 1.294
APQ H101 H H 0.000 -8.672 -0.320 2.129
APQ H102 H H 0.000 -8.403 -0.270 0.367
APQ C11 C CH2 0.000 -9.246 1.535 1.191
APQ H111 H H 0.000 -8.916 2.158 0.357
APQ H112 H H 0.000 -9.186 2.108 2.119
APQ C12 C CH3 0.000 -10.692 1.091 0.958
APQ H123 H H 0.000 -10.753 0.534 0.057
APQ H122 H H 0.000 -11.015 0.486 1.766
APQ H121 H H 0.000 -11.320 1.942 0.886
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
APQ O1 n/a C7 START
APQ C7 O1 C4 .
APQ N1 C7 C8 .
APQ HN11 N1 . .
APQ C8 N1 N3 .
APQ N2 C8 HN21 .
APQ HN22 N2 . .
APQ HN21 N2 . .
APQ N3 C8 . .
APQ C4 C7 C5 .
APQ C3 C4 . .
APQ C5 C4 C6 .
APQ H51 C5 . .
APQ C6 C5 C1 .
APQ N4 C6 HN41 .
APQ HN42 N4 . .
APQ HN41 N4 . .
APQ C1 C6 C2 .
APQ H11 C1 . .
APQ C2 C1 C9 .
APQ C9 C2 S1 .
APQ H91 C9 . .
APQ H92 C9 . .
APQ S1 C9 C10 .
APQ C10 S1 C11 .
APQ H101 C10 . .
APQ H102 C10 . .
APQ C11 C10 C12 .
APQ H111 C11 . .
APQ H112 C11 . .
APQ C12 C11 H121 .
APQ H123 C12 . .
APQ H122 C12 . .
APQ H121 C12 . END
APQ C2 C3 . ADD
APQ C3 N3 . 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
APQ C11 C10 single 1.524 0.020
APQ C10 S1 single 1.762 0.020
APQ H101 C10 single 1.092 0.020
APQ H102 C10 single 1.092 0.020
APQ C12 C11 single 1.513 0.020
APQ H111 C11 single 1.092 0.020
APQ H112 C11 single 1.092 0.020
APQ H121 C12 single 1.059 0.020
APQ H122 C12 single 1.059 0.020
APQ H123 C12 single 1.059 0.020
APQ S1 C9 single 1.762 0.020
APQ C9 C2 single 1.511 0.020
APQ H91 C9 single 1.092 0.020
APQ H92 C9 single 1.092 0.020
APQ C2 C3 single 1.490 0.020
APQ C2 C1 double 1.390 0.020
APQ C3 N3 single 1.350 0.020
APQ C3 C4 double 1.490 0.020
APQ N3 C8 double 1.350 0.020
APQ C8 N1 single 1.337 0.020
APQ N2 C8 single 1.355 0.020
APQ N1 C7 single 1.337 0.020
APQ HN11 N1 single 1.040 0.020
APQ C7 O1 double 1.250 0.020
APQ C4 C7 single 1.490 0.020
APQ C5 C4 single 1.390 0.020
APQ C6 C5 double 1.390 0.020
APQ H51 C5 single 1.083 0.020
APQ N4 C6 single 1.355 0.020
APQ C1 C6 single 1.390 0.020
APQ HN41 N4 single 1.010 0.020
APQ HN42 N4 single 1.010 0.020
APQ H11 C1 single 1.083 0.020
APQ HN21 N2 single 1.010 0.020
APQ HN22 N2 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
APQ O1 C7 N1 120.000 3.000
APQ O1 C7 C4 120.000 3.000
APQ N1 C7 C4 120.000 3.000
APQ C7 N1 HN11 120.000 3.000
APQ C7 N1 C8 120.000 3.000
APQ HN11 N1 C8 120.000 3.000
APQ N1 C8 N2 120.000 3.000
APQ N1 C8 N3 120.000 3.000
APQ N2 C8 N3 120.000 3.000
APQ C8 N2 HN22 120.000 3.000
APQ C8 N2 HN21 120.000 3.000
APQ HN22 N2 HN21 120.000 3.000
APQ C8 N3 C3 120.000 3.000
APQ C7 C4 C3 120.000 3.000
APQ C7 C4 C5 120.000 3.000
APQ C3 C4 C5 120.000 3.000
APQ C4 C3 C2 120.000 3.000
APQ C4 C3 N3 120.000 3.000
APQ C2 C3 N3 120.000 3.000
APQ C4 C5 H51 120.000 3.000
APQ C4 C5 C6 120.000 3.000
APQ H51 C5 C6 120.000 3.000
APQ C5 C6 N4 120.000 3.000
APQ C5 C6 C1 120.000 3.000
APQ N4 C6 C1 120.000 3.000
APQ C6 N4 HN42 120.000 3.000
APQ C6 N4 HN41 120.000 3.000
APQ HN42 N4 HN41 120.000 3.000
APQ C6 C1 H11 120.000 3.000
APQ C6 C1 C2 120.000 3.000
APQ H11 C1 C2 120.000 3.000
APQ C1 C2 C9 120.000 3.000
APQ C1 C2 C3 120.000 3.000
APQ C9 C2 C3 120.000 3.000
APQ C2 C9 H91 109.470 3.000
APQ C2 C9 H92 109.470 3.000
APQ C2 C9 S1 109.500 3.000
APQ H91 C9 H92 107.900 3.000
APQ H91 C9 S1 109.500 3.000
APQ H92 C9 S1 109.500 3.000
APQ C9 S1 C10 100.062 3.000
APQ S1 C10 H101 109.500 3.000
APQ S1 C10 H102 109.500 3.000
APQ S1 C10 C11 109.500 3.000
APQ H101 C10 H102 107.900 3.000
APQ H101 C10 C11 109.470 3.000
APQ H102 C10 C11 109.470 3.000
APQ C10 C11 H111 109.470 3.000
APQ C10 C11 H112 109.470 3.000
APQ C10 C11 C12 111.000 3.000
APQ H111 C11 H112 107.900 3.000
APQ H111 C11 C12 109.470 3.000
APQ H112 C11 C12 109.470 3.000
APQ C11 C12 H123 109.470 3.000
APQ C11 C12 H122 109.470 3.000
APQ C11 C12 H121 109.470 3.000
APQ H123 C12 H122 109.470 3.000
APQ H123 C12 H121 109.470 3.000
APQ H122 C12 H121 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
APQ CONST_1 O1 C7 N1 C8 180.000 0.000 0
APQ CONST_2 C7 N1 C8 N3 0.000 0.000 0
APQ CONST_3 N1 C8 N2 HN21 179.903 0.000 0
APQ CONST_4 N1 C8 N3 C3 0.000 0.000 0
APQ CONST_5 O1 C7 C4 C5 0.000 0.000 0
APQ CONST_6 C7 C4 C3 C2 180.000 0.000 0
APQ CONST_7 C4 C3 N3 C8 0.000 0.000 0
APQ CONST_8 C7 C4 C5 C6 180.000 0.000 0
APQ CONST_9 C4 C5 C6 C1 0.000 0.000 0
APQ CONST_10 C5 C6 N4 HN41 0.103 0.000 0
APQ CONST_11 C5 C6 C1 C2 0.000 0.000 0
APQ CONST_12 C6 C1 C2 C9 180.000 0.000 0
APQ CONST_13 C1 C2 C3 C4 0.000 0.000 0
APQ var_1 C1 C2 C9 S1 90.040 20.000 2
APQ var_2 C2 C9 S1 C10 -179.956 20.000 1
APQ var_3 C9 S1 C10 C11 -179.985 20.000 1
APQ var_4 S1 C10 C11 C12 179.982 20.000 3
APQ var_5 C10 C11 C12 H121 -179.995 20.000 3
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
APQ plan-1 C2 0.020
APQ plan-1 C9 0.020
APQ plan-1 C3 0.020
APQ plan-1 C1 0.020
APQ plan-1 C5 0.020
APQ plan-1 C6 0.020
APQ plan-1 N3 0.020
APQ plan-1 C4 0.020
APQ plan-1 C8 0.020
APQ plan-1 N1 0.020
APQ plan-1 C7 0.020
APQ plan-1 N2 0.020
APQ plan-1 HN11 0.020
APQ plan-1 O1 0.020
APQ plan-1 H51 0.020
APQ plan-1 N4 0.020
APQ plan-1 H11 0.020
APQ plan-1 HN22 0.020
APQ plan-1 HN21 0.020
APQ plan-1 HN42 0.020
APQ plan-1 HN41 0.020
APQ plan-2 N4 0.020
APQ plan-2 C6 0.020
APQ plan-2 HN41 0.020
APQ plan-2 HN42 0.020
APQ plan-3 N2 0.020
APQ plan-3 C8 0.020
APQ plan-3 HN21 0.020
APQ plan-3 HN22 0.020
# ------------------------------------------------------
|
