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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
SAQ SAQ '2-[(thiophen-2-ylmethyl)amino]-1,7-d' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAQ
#
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
SAQ O16 O O 0.000 0.000 0.000 0.000
SAQ C6 C CR6 0.000 -0.485 1.117 0.023
SAQ C5 C CR66 0.000 -1.941 1.316 0.003
SAQ C7 C CR16 0.000 -2.825 0.240 -0.042
SAQ H7 H H 0.000 -2.448 -0.775 -0.063
SAQ C8 C CR56 0.000 -4.183 0.476 -0.058
SAQ C9 C CR56 0.000 -4.681 1.797 -0.030
SAQ C10 C CR16 0.000 -3.799 2.876 0.016
SAQ H10 H H 0.000 -4.181 3.890 0.037
SAQ C4 C CR66 0.000 -2.430 2.645 0.033
SAQ N3 N NRD6 0.000 -1.541 3.672 0.077
SAQ C2 C CR16 0.000 -0.260 3.462 0.093
SAQ H2 H H 0.000 0.400 4.320 0.128
SAQ N1 N NR16 0.000 0.295 2.220 0.068
SAQ HN1 H H 0.000 1.330 2.119 0.084
SAQ N14 N NRD5 0.000 -6.035 1.712 -0.055
SAQ C13 C CR5 0.000 -6.399 0.452 -0.097
SAQ N12 N NR15 0.000 -5.297 -0.352 -0.101
SAQ HN12 H H 0.000 -5.292 -1.392 -0.131
SAQ N15 N NH1 0.000 -7.702 0.008 -0.132
SAQ HN15 H H 0.000 -8.462 0.673 -0.127
SAQ C25 C CH2 0.000 -7.984 -1.429 -0.178
SAQ H25 H H 0.000 -7.564 -1.910 0.707
SAQ H25A H H 0.000 -7.533 -1.860 -1.074
SAQ C11 C CR5 0.000 -9.475 -1.647 -0.210
SAQ C14 C CR15 0.000 -10.217 -1.722 -1.316
SAQ H11 H H 0.000 -9.794 -1.628 -2.309
SAQ C131 C CR15 0.000 -11.568 -1.930 -1.099
SAQ H101 H H 0.000 -12.282 -2.018 -1.908
SAQ C12 C CR15 0.000 -11.924 -2.015 0.184
SAQ H9 H H 0.000 -12.934 -2.171 0.542
SAQ S1 S S2 0.000 -10.503 -1.834 1.204
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
SAQ O16 n/a C6 START
SAQ C6 O16 C5 .
SAQ C5 C6 C7 .
SAQ C7 C5 C8 .
SAQ H7 C7 . .
SAQ C8 C7 C9 .
SAQ C9 C8 N14 .
SAQ C10 C9 C4 .
SAQ H10 C10 . .
SAQ C4 C10 N3 .
SAQ N3 C4 C2 .
SAQ C2 N3 N1 .
SAQ H2 C2 . .
SAQ N1 C2 HN1 .
SAQ HN1 N1 . .
SAQ N14 C9 C13 .
SAQ C13 N14 N15 .
SAQ N12 C13 HN12 .
SAQ HN12 N12 . .
SAQ N15 C13 C25 .
SAQ HN15 N15 . .
SAQ C25 N15 C11 .
SAQ H25 C25 . .
SAQ H25A C25 . .
SAQ C11 C25 C14 .
SAQ C14 C11 C131 .
SAQ H11 C14 . .
SAQ C131 C14 C12 .
SAQ H101 C131 . .
SAQ C12 C131 S1 .
SAQ H9 C12 . .
SAQ S1 C12 . END
SAQ N1 C6 . ADD
SAQ C4 C5 . ADD
SAQ C8 N12 . ADD
SAQ C11 S1 . 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
SAQ N1 C6 single 1.337 0.020
SAQ N1 C2 single 1.337 0.020
SAQ N3 C4 single 1.350 0.020
SAQ C2 N3 double 1.337 0.020
SAQ C4 C5 double 1.490 0.020
SAQ C4 C10 single 1.390 0.020
SAQ C5 C6 single 1.490 0.020
SAQ C7 C5 single 1.390 0.020
SAQ C6 O16 double 1.250 0.020
SAQ C8 C7 double 1.390 0.020
SAQ C8 N12 single 1.340 0.020
SAQ C9 C8 single 1.490 0.020
SAQ C10 C9 double 1.390 0.020
SAQ N12 C13 single 1.340 0.020
SAQ C13 N14 double 1.350 0.020
SAQ N15 C13 single 1.350 0.020
SAQ N14 C9 single 1.350 0.020
SAQ C25 N15 single 1.450 0.020
SAQ C11 C25 single 1.510 0.020
SAQ C14 C11 double 1.387 0.020
SAQ C11 S1 single 1.745 0.020
SAQ S1 C12 single 1.745 0.020
SAQ C12 C131 double 1.380 0.020
SAQ C131 C14 single 1.380 0.020
SAQ HN1 N1 single 1.040 0.020
SAQ H7 C7 single 1.083 0.020
SAQ H10 C10 single 1.083 0.020
SAQ HN12 N12 single 1.040 0.020
SAQ H2 C2 single 1.083 0.020
SAQ HN15 N15 single 1.010 0.020
SAQ H25 C25 single 1.092 0.020
SAQ H25A C25 single 1.092 0.020
SAQ H9 C12 single 1.083 0.020
SAQ H101 C131 single 1.083 0.020
SAQ H11 C14 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
SAQ O16 C6 C5 120.000 3.000
SAQ O16 C6 N1 120.000 3.000
SAQ C5 C6 N1 120.000 3.000
SAQ C6 C5 C7 120.000 3.000
SAQ C6 C5 C4 120.000 3.000
SAQ C7 C5 C4 120.000 3.000
SAQ C5 C7 H7 120.000 3.000
SAQ C5 C7 C8 120.000 3.000
SAQ H7 C7 C8 120.000 3.000
SAQ C7 C8 C9 120.000 3.000
SAQ C7 C8 N12 132.000 3.000
SAQ C9 C8 N12 108.000 3.000
SAQ C8 C9 C10 120.000 3.000
SAQ C8 C9 N14 108.000 3.000
SAQ C10 C9 N14 132.000 3.000
SAQ C9 C10 H10 120.000 3.000
SAQ C9 C10 C4 120.000 3.000
SAQ H10 C10 C4 120.000 3.000
SAQ C10 C4 N3 120.000 3.000
SAQ C10 C4 C5 120.000 3.000
SAQ N3 C4 C5 120.000 3.000
SAQ C4 N3 C2 120.000 3.000
SAQ N3 C2 H2 120.000 3.000
SAQ N3 C2 N1 120.000 3.000
SAQ H2 C2 N1 120.000 3.000
SAQ C2 N1 HN1 120.000 3.000
SAQ C2 N1 C6 120.000 3.000
SAQ HN1 N1 C6 120.000 3.000
SAQ C9 N14 C13 108.000 3.000
SAQ N14 C13 N12 108.000 3.000
SAQ N14 C13 N15 108.000 3.000
SAQ N12 C13 N15 108.000 3.000
SAQ C13 N12 HN12 126.000 3.000
SAQ C13 N12 C8 108.000 3.000
SAQ HN12 N12 C8 126.000 3.000
SAQ C13 N15 HN15 120.000 3.000
SAQ C13 N15 C25 120.000 3.000
SAQ HN15 N15 C25 118.500 3.000
SAQ N15 C25 H25 109.470 3.000
SAQ N15 C25 H25A 109.470 3.000
SAQ N15 C25 C11 109.500 3.000
SAQ H25 C25 H25A 107.900 3.000
SAQ H25 C25 C11 109.470 3.000
SAQ H25A C25 C11 109.470 3.000
SAQ C25 C11 C14 126.000 3.000
SAQ C25 C11 S1 108.000 3.000
SAQ C14 C11 S1 108.000 3.000
SAQ C11 C14 H11 126.000 3.000
SAQ C11 C14 C131 108.000 3.000
SAQ H11 C14 C131 126.000 3.000
SAQ C14 C131 H101 126.000 3.000
SAQ C14 C131 C12 108.000 3.000
SAQ H101 C131 C12 126.000 3.000
SAQ C131 C12 H9 126.000 3.000
SAQ C131 C12 S1 108.000 3.000
SAQ H9 C12 S1 108.000 3.000
SAQ C12 S1 C11 90.937 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
SAQ CONST_1 O16 C6 C5 C7 0.000 0.000 0
SAQ CONST_2 C6 C5 C7 C8 180.000 0.000 0
SAQ CONST_3 C5 C7 C8 C9 0.000 0.000 0
SAQ CONST_4 C7 C8 N12 C13 180.000 0.000 0
SAQ CONST_5 C7 C8 C9 N14 180.000 0.000 0
SAQ CONST_6 C8 C9 C10 C4 0.000 0.000 0
SAQ CONST_7 C9 C10 C4 N3 180.000 0.000 0
SAQ CONST_8 C10 C4 C5 C6 180.000 0.000 0
SAQ CONST_9 C10 C4 N3 C2 180.000 0.000 0
SAQ CONST_10 C4 N3 C2 N1 0.000 0.000 0
SAQ CONST_11 N3 C2 N1 C6 0.000 0.000 0
SAQ CONST_12 C2 N1 C6 O16 180.000 0.000 0
SAQ CONST_13 C8 C9 N14 C13 0.000 0.000 0
SAQ CONST_14 C9 N14 C13 N15 180.000 0.000 0
SAQ CONST_15 N14 C13 N12 C8 0.000 0.000 0
SAQ var_1 N14 C13 N15 C25 179.980 20.000 1
SAQ var_2 C13 N15 C25 C11 -179.991 20.000 3
SAQ var_3 N15 C25 C11 C14 89.759 20.000 2
SAQ CONST_16 C25 C11 S1 C12 180.000 0.000 0
SAQ CONST_17 C25 C11 C14 C131 180.000 0.000 0
SAQ CONST_18 C11 C14 C131 C12 0.000 0.000 0
SAQ CONST_19 C14 C131 C12 S1 0.000 0.000 0
SAQ CONST_20 C131 C12 S1 C11 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
SAQ plan-1 N1 0.020
SAQ plan-1 C6 0.020
SAQ plan-1 C2 0.020
SAQ plan-1 HN1 0.020
SAQ plan-1 N3 0.020
SAQ plan-1 C4 0.020
SAQ plan-1 C5 0.020
SAQ plan-1 C10 0.020
SAQ plan-1 C7 0.020
SAQ plan-1 O16 0.020
SAQ plan-1 C8 0.020
SAQ plan-1 H7 0.020
SAQ plan-1 N12 0.020
SAQ plan-1 C9 0.020
SAQ plan-1 C13 0.020
SAQ plan-1 N14 0.020
SAQ plan-1 H10 0.020
SAQ plan-1 HN12 0.020
SAQ plan-1 N15 0.020
SAQ plan-1 H2 0.020
SAQ plan-1 HN15 0.020
SAQ plan-2 N15 0.020
SAQ plan-2 C13 0.020
SAQ plan-2 C25 0.020
SAQ plan-2 HN15 0.020
SAQ plan-3 C11 0.020
SAQ plan-3 C25 0.020
SAQ plan-3 S1 0.020
SAQ plan-3 C14 0.020
SAQ plan-3 C12 0.020
SAQ plan-3 C131 0.020
SAQ plan-3 H9 0.020
SAQ plan-3 H101 0.020
SAQ plan-3 H11 0.020
# ------------------------------------------------------
|
