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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
SNX SNX '2-[(2-methoxyethyl)amino]-4-(4-oxo-1' non-polymer 51 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SNX
#
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
SNX O14 O O 0.000 0.000 0.000 0.000
SNX C10 C C 0.000 -1.018 0.621 -0.229
SNX C11 C CH2 0.000 -1.006 1.849 -1.113
SNX H11 H H 0.000 -0.189 1.763 -1.833
SNX H11A H H 0.000 -0.853 2.735 -0.494
SNX C12 C CH2 0.000 -2.335 1.969 -1.860
SNX H12 H H 0.000 -2.472 1.084 -2.485
SNX H12A H H 0.000 -2.306 2.859 -2.493
SNX C13 C CH2 0.000 -3.500 2.083 -0.869
SNX H13A H H 0.000 -4.451 2.088 -1.405
SNX H13 H H 0.000 -3.408 3.000 -0.284
SNX C9 C CR5 0.000 -2.259 0.222 0.325
SNX C2 C CR56 0.000 -2.588 -0.880 1.231
SNX C3 C CR16 0.000 -1.855 -1.891 1.846
SNX H3 H H 0.000 -0.786 -1.961 1.684
SNX C4 C CR16 0.000 -2.490 -2.802 2.662
SNX H4 H H 0.000 -1.918 -3.588 3.140
SNX C5 C CR16 0.000 -3.857 -2.716 2.875
SNX H5 H H 0.000 -4.348 -3.436 3.518
SNX C6 C CR16 0.000 -4.598 -1.720 2.274
SNX H6 H H 0.000 -5.666 -1.661 2.446
SNX C1 C CR56 0.000 -3.976 -0.793 1.446
SNX C8 C CR5 0.000 -3.446 0.888 0.054
SNX N7 N NR5 0.000 -4.451 0.290 0.724
SNX C15 C CR6 0.000 -5.785 0.702 0.692
SNX C16 C CR16 0.000 -6.142 1.940 1.220
SNX H16 H H 0.000 -5.384 2.579 1.656
SNX C17 C CR16 0.000 -7.453 2.355 1.191
SNX H17 H H 0.000 -7.725 3.320 1.602
SNX C20 C CR16 0.000 -6.750 -0.126 0.138
SNX H20 H H 0.000 -6.469 -1.090 -0.267
SNX C19 C CR6 0.000 -8.076 0.280 0.103
SNX C18 C CR6 0.000 -8.435 1.532 0.630
SNX C21 C C 0.000 -9.839 1.973 0.597
SNX N22 N NH2 0.000 -10.202 3.113 1.219
SNX HN2A H H 0.000 -9.512 3.669 1.710
SNX HN22 H H 0.000 -11.167 3.421 1.199
SNX O23 O O 0.000 -10.672 1.306 0.015
SNX N24 N NH1 0.000 -9.044 -0.547 -0.452
SNX HN24 H H 0.000 -9.993 -0.216 -0.552
SNX C25 C CH2 0.000 -8.690 -1.899 -0.891
SNX H25 H H 0.000 -8.310 -2.469 -0.040
SNX H25A H H 0.000 -7.918 -1.840 -1.662
SNX C26 C CH2 0.000 -9.929 -2.592 -1.459
SNX H26 H H 0.000 -10.729 -2.572 -0.716
SNX H26A H H 0.000 -9.686 -3.629 -1.702
SNX O27 O O2 0.000 -10.356 -1.912 -2.640
SNX C28 C CH3 0.000 -11.514 -2.483 -3.254
SNX H28B H H 0.000 -12.323 -2.460 -2.571
SNX H28A H H 0.000 -11.766 -1.926 -4.119
SNX H28 H H 0.000 -11.311 -3.486 -3.527
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
SNX O14 n/a C10 START
SNX C10 O14 C9 .
SNX C11 C10 C12 .
SNX H11 C11 . .
SNX H11A C11 . .
SNX C12 C11 C13 .
SNX H12 C12 . .
SNX H12A C12 . .
SNX C13 C12 H13 .
SNX H13A C13 . .
SNX H13 C13 . .
SNX C9 C10 C8 .
SNX C2 C9 C1 .
SNX C3 C2 C4 .
SNX H3 C3 . .
SNX C4 C3 C5 .
SNX H4 C4 . .
SNX C5 C4 C6 .
SNX H5 C5 . .
SNX C6 C5 H6 .
SNX H6 C6 . .
SNX C1 C2 . .
SNX C8 C9 N7 .
SNX N7 C8 C15 .
SNX C15 N7 C20 .
SNX C16 C15 C17 .
SNX H16 C16 . .
SNX C17 C16 H17 .
SNX H17 C17 . .
SNX C20 C15 C19 .
SNX H20 C20 . .
SNX C19 C20 N24 .
SNX C18 C19 C21 .
SNX C21 C18 O23 .
SNX N22 C21 HN22 .
SNX HN2A N22 . .
SNX HN22 N22 . .
SNX O23 C21 . .
SNX N24 C19 C25 .
SNX HN24 N24 . .
SNX C25 N24 C26 .
SNX H25 C25 . .
SNX H25A C25 . .
SNX C26 C25 O27 .
SNX H26 C26 . .
SNX H26A C26 . .
SNX O27 C26 C28 .
SNX C28 O27 H28 .
SNX H28B C28 . .
SNX H28A C28 . .
SNX H28 C28 . END
SNX C18 C17 . ADD
SNX N7 C1 . ADD
SNX C1 C6 . ADD
SNX C8 C13 . 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
SNX O23 C21 double 1.220 0.020
SNX N22 C21 single 1.332 0.020
SNX C21 C18 single 1.500 0.020
SNX C18 C17 double 1.390 0.020
SNX C18 C19 single 1.487 0.020
SNX C17 C16 single 1.390 0.020
SNX C16 C15 double 1.390 0.020
SNX N24 C19 single 1.350 0.020
SNX C19 C20 double 1.390 0.020
SNX C25 N24 single 1.450 0.020
SNX C26 C25 single 1.524 0.020
SNX O27 C26 single 1.426 0.020
SNX C28 O27 single 1.426 0.020
SNX C20 C15 single 1.390 0.020
SNX C15 N7 single 1.337 0.020
SNX N7 C1 single 1.337 0.020
SNX N7 C8 single 1.337 0.020
SNX C1 C6 double 1.390 0.020
SNX C1 C2 single 1.490 0.020
SNX C6 C5 single 1.390 0.020
SNX C5 C4 double 1.390 0.020
SNX C4 C3 single 1.390 0.020
SNX C3 C2 double 1.390 0.020
SNX C8 C13 single 1.510 0.020
SNX C8 C9 double 1.490 0.020
SNX C13 C12 single 1.524 0.020
SNX C12 C11 single 1.524 0.020
SNX C11 C10 single 1.510 0.020
SNX C10 O14 double 1.220 0.020
SNX C9 C10 single 1.490 0.020
SNX C2 C9 single 1.490 0.020
SNX HN22 N22 single 1.010 0.020
SNX HN2A N22 single 1.010 0.020
SNX H17 C17 single 1.083 0.020
SNX H16 C16 single 1.083 0.020
SNX HN24 N24 single 1.010 0.020
SNX H25 C25 single 1.092 0.020
SNX H25A C25 single 1.092 0.020
SNX H26 C26 single 1.092 0.020
SNX H26A C26 single 1.092 0.020
SNX H28 C28 single 1.059 0.020
SNX H28A C28 single 1.059 0.020
SNX H28B C28 single 1.059 0.020
SNX H20 C20 single 1.083 0.020
SNX H6 C6 single 1.083 0.020
SNX H5 C5 single 1.083 0.020
SNX H4 C4 single 1.083 0.020
SNX H3 C3 single 1.083 0.020
SNX H13 C13 single 1.092 0.020
SNX H13A C13 single 1.092 0.020
SNX H12 C12 single 1.092 0.020
SNX H12A C12 single 1.092 0.020
SNX H11 C11 single 1.092 0.020
SNX H11A C11 single 1.092 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
SNX O14 C10 C11 120.500 3.000
SNX O14 C10 C9 120.500 3.000
SNX C11 C10 C9 116.500 3.000
SNX C10 C11 H11 109.470 3.000
SNX C10 C11 H11A 109.470 3.000
SNX C10 C11 C12 109.470 3.000
SNX H11 C11 H11A 107.900 3.000
SNX H11 C11 C12 109.470 3.000
SNX H11A C11 C12 109.470 3.000
SNX C11 C12 H12 109.470 3.000
SNX C11 C12 H12A 109.470 3.000
SNX C11 C12 C13 111.000 3.000
SNX H12 C12 H12A 107.900 3.000
SNX H12 C12 C13 109.470 3.000
SNX H12A C12 C13 109.470 3.000
SNX C12 C13 H13A 109.470 3.000
SNX C12 C13 H13 109.470 3.000
SNX C12 C13 C8 109.470 3.000
SNX H13A C13 H13 107.900 3.000
SNX H13A C13 C8 109.470 3.000
SNX H13 C13 C8 109.470 3.000
SNX C10 C9 C2 108.000 3.000
SNX C10 C9 C8 117.000 3.000
SNX C2 C9 C8 108.000 3.000
SNX C9 C2 C3 126.000 3.000
SNX C9 C2 C1 108.000 3.000
SNX C3 C2 C1 120.000 3.000
SNX C2 C3 H3 120.000 3.000
SNX C2 C3 C4 120.000 3.000
SNX H3 C3 C4 120.000 3.000
SNX C3 C4 H4 120.000 3.000
SNX C3 C4 C5 120.000 3.000
SNX H4 C4 C5 120.000 3.000
SNX C4 C5 H5 120.000 3.000
SNX C4 C5 C6 120.000 3.000
SNX H5 C5 C6 120.000 3.000
SNX C5 C6 H6 120.000 3.000
SNX C5 C6 C1 120.000 3.000
SNX H6 C6 C1 120.000 3.000
SNX C2 C1 N7 108.000 3.000
SNX C2 C1 C6 120.000 3.000
SNX N7 C1 C6 132.000 3.000
SNX C9 C8 N7 108.000 3.000
SNX C9 C8 C13 126.000 3.000
SNX N7 C8 C13 126.000 3.000
SNX C8 N7 C15 108.000 3.000
SNX C8 N7 C1 108.000 3.000
SNX C15 N7 C1 108.000 3.000
SNX N7 C15 C16 132.000 3.000
SNX N7 C15 C20 132.000 3.000
SNX C16 C15 C20 120.000 3.000
SNX C15 C16 H16 120.000 3.000
SNX C15 C16 C17 120.000 3.000
SNX H16 C16 C17 120.000 3.000
SNX C16 C17 H17 120.000 3.000
SNX C16 C17 C18 120.000 3.000
SNX H17 C17 C18 120.000 3.000
SNX C15 C20 H20 120.000 3.000
SNX C15 C20 C19 120.000 3.000
SNX H20 C20 C19 120.000 3.000
SNX C20 C19 C18 120.000 3.000
SNX C20 C19 N24 120.000 3.000
SNX C18 C19 N24 120.000 3.000
SNX C19 C18 C21 120.000 3.000
SNX C19 C18 C17 120.000 3.000
SNX C21 C18 C17 120.000 3.000
SNX C18 C21 N22 120.000 3.000
SNX C18 C21 O23 120.500 3.000
SNX N22 C21 O23 123.000 3.000
SNX C21 N22 HN2A 120.000 3.000
SNX C21 N22 HN22 120.000 3.000
SNX HN2A N22 HN22 120.000 3.000
SNX C19 N24 HN24 120.000 3.000
SNX C19 N24 C25 120.000 3.000
SNX HN24 N24 C25 118.500 3.000
SNX N24 C25 H25 109.470 3.000
SNX N24 C25 H25A 109.470 3.000
SNX N24 C25 C26 112.000 3.000
SNX H25 C25 H25A 107.900 3.000
SNX H25 C25 C26 109.470 3.000
SNX H25A C25 C26 109.470 3.000
SNX C25 C26 H26 109.470 3.000
SNX C25 C26 H26A 109.470 3.000
SNX C25 C26 O27 109.470 3.000
SNX H26 C26 H26A 107.900 3.000
SNX H26 C26 O27 109.470 3.000
SNX H26A C26 O27 109.470 3.000
SNX C26 O27 C28 111.800 3.000
SNX O27 C28 H28B 109.470 3.000
SNX O27 C28 H28A 109.470 3.000
SNX O27 C28 H28 109.470 3.000
SNX H28B C28 H28A 109.470 3.000
SNX H28B C28 H28 109.470 3.000
SNX H28A C28 H28 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
SNX var_1 O14 C10 C11 C12 150.000 20.000 3
SNX var_2 C10 C11 C12 C13 60.000 20.000 3
SNX var_3 C11 C12 C13 C8 -60.000 20.000 3
SNX var_4 O14 C10 C9 C8 180.000 20.000 1
SNX CONST_1 C10 C9 C2 C1 180.000 0.000 0
SNX CONST_2 C9 C2 C3 C4 180.000 0.000 0
SNX CONST_3 C2 C3 C4 C5 0.000 0.000 0
SNX CONST_4 C3 C4 C5 C6 0.000 0.000 0
SNX CONST_5 C4 C5 C6 C1 0.000 0.000 0
SNX CONST_6 C9 C2 C1 N7 0.000 0.000 0
SNX CONST_7 C2 C1 C6 C5 0.000 0.000 0
SNX CONST_8 C10 C9 C8 N7 180.000 0.000 0
SNX var_5 C9 C8 C13 C12 30.000 20.000 2
SNX CONST_9 C9 C8 N7 C15 180.000 0.000 0
SNX CONST_10 C8 N7 C1 C2 0.000 0.000 0
SNX var_6 C8 N7 C15 C20 115.013 20.000 1
SNX CONST_11 N7 C15 C16 C17 180.000 0.000 0
SNX CONST_12 C15 C16 C17 C18 0.000 0.000 0
SNX CONST_13 N7 C15 C20 C19 180.000 0.000 0
SNX CONST_14 C15 C20 C19 N24 180.000 0.000 0
SNX CONST_15 C20 C19 C18 C21 180.000 0.000 0
SNX CONST_16 C19 C18 C17 C16 0.000 0.000 0
SNX var_7 C19 C18 C21 O23 -6.160 20.000 1
SNX CONST_17 C18 C21 N22 HN22 180.000 0.000 0
SNX var_8 C20 C19 N24 C25 5.548 20.000 1
SNX var_9 C19 N24 C25 C26 -179.998 20.000 3
SNX var_10 N24 C25 C26 O27 65.010 20.000 3
SNX var_11 C25 C26 O27 C28 179.986 20.000 1
SNX var_12 C26 O27 C28 H28 -59.967 20.000 1
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
SNX plan-1 C21 0.020
SNX plan-1 O23 0.020
SNX plan-1 N22 0.020
SNX plan-1 C18 0.020
SNX plan-1 HN2A 0.020
SNX plan-1 HN22 0.020
SNX plan-2 N22 0.020
SNX plan-2 C21 0.020
SNX plan-2 HN22 0.020
SNX plan-2 HN2A 0.020
SNX plan-3 C18 0.020
SNX plan-3 C21 0.020
SNX plan-3 C17 0.020
SNX plan-3 C19 0.020
SNX plan-3 C16 0.020
SNX plan-3 C20 0.020
SNX plan-3 C15 0.020
SNX plan-3 H17 0.020
SNX plan-3 H16 0.020
SNX plan-3 N24 0.020
SNX plan-3 H20 0.020
SNX plan-3 N7 0.020
SNX plan-3 HN24 0.020
SNX plan-4 N24 0.020
SNX plan-4 C19 0.020
SNX plan-4 C25 0.020
SNX plan-4 HN24 0.020
SNX plan-5 N7 0.020
SNX plan-5 C15 0.020
SNX plan-5 C1 0.020
SNX plan-5 C8 0.020
SNX plan-5 C9 0.020
SNX plan-5 C6 0.020
SNX plan-5 C2 0.020
SNX plan-5 C5 0.020
SNX plan-5 C4 0.020
SNX plan-5 C3 0.020
SNX plan-5 H6 0.020
SNX plan-5 H5 0.020
SNX plan-5 H4 0.020
SNX plan-5 H3 0.020
SNX plan-5 C13 0.020
SNX plan-5 C10 0.020
SNX plan-6 C10 0.020
SNX plan-6 C11 0.020
SNX plan-6 O14 0.020
SNX plan-6 C9 0.020
# ------------------------------------------------------
|
