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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
353 353 'N-{4-[(2-amino-3-chloropyridin-4-yl)' non-polymer 55 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_353
#
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
353 CL36 CL CL 0.000 0.000 0.000 0.000
353 C16 C CR6 0.000 -1.091 -0.737 1.133
353 C17 C CR6 0.000 -0.602 -1.482 2.200
353 N28 N NH2 0.000 0.771 -1.635 2.361
353 HN2A H H 0.000 1.144 -2.176 3.136
353 HN28 H H 0.000 1.421 -1.208 1.706
353 N26 N NRD6 0.000 -1.431 -2.046 3.065
353 C9 C CR16 0.000 -2.742 -1.927 2.951
353 H9 H H 0.000 -3.386 -2.405 3.679
353 C13 C CR6 0.000 -2.465 -0.593 0.984
353 C7 C CR16 0.000 -3.301 -1.204 1.919
353 H7 H H 0.000 -4.376 -1.112 1.835
353 O32 O O2 0.000 -2.982 0.126 -0.045
353 C12 C CR6 0.000 -4.333 0.143 -0.196
353 C4 C CR16 0.000 -4.942 -0.716 -1.101
353 H4 H H 0.000 -4.340 -1.399 -1.687
353 C15 C CR6 0.000 -5.105 1.020 0.555
353 F35 F F 0.000 -4.513 1.857 1.437
353 C8 C CR16 0.000 -6.479 1.037 0.403
353 H8 H H 0.000 -7.081 1.721 0.989
353 C11 C CR6 0.000 -7.087 0.178 -0.503
353 C3 C CR16 0.000 -6.313 -0.699 -1.254
353 H3 H H 0.000 -6.787 -1.370 -1.960
353 N29 N NH1 0.000 -8.478 0.194 -0.660
353 HN29 H H 0.000 -8.968 -0.654 -0.907
353 C23 C C 0.000 -9.163 1.342 -0.482
353 O31 O O 0.000 -8.563 2.387 -0.314
353 C20 C CR6 0.000 -10.629 1.329 -0.490
353 C21 C CR6 0.000 -11.355 2.530 -0.432
353 O33 O O2 0.000 -10.714 3.719 -0.368
353 C25 C CH2 0.000 -10.898 4.491 0.820
353 H25 H H 0.000 -10.468 3.957 1.671
353 H25A H H 0.000 -11.965 4.647 0.991
353 C24 C CH3 0.000 -10.202 5.844 0.661
353 H24B H H 0.000 -10.618 6.364 -0.164
353 H24A H H 0.000 -10.337 6.420 1.541
353 H24 H H 0.000 -9.166 5.696 0.495
353 C18 C CR16 0.000 -12.758 2.473 -0.442
353 H18 H H 0.000 -13.337 3.387 -0.399
353 C22 C CR6 0.000 -11.340 0.107 -0.555
353 O30 O O 0.000 -10.735 -0.950 -0.606
353 N27 N NR6 0.000 -12.687 0.113 -0.563
353 C19 C CR16 0.000 -13.386 1.277 -0.506
353 H19 H H 0.000 -14.469 1.246 -0.513
353 C10 C CR6 0.000 -13.379 -1.103 -0.629
353 C1 C CR16 0.000 -13.310 -1.882 -1.776
353 H1 H H 0.000 -12.720 -1.549 -2.622
353 C2 C CR16 0.000 -14.135 -1.531 0.455
353 H2 H H 0.000 -14.190 -0.925 1.351
353 C6 C CR16 0.000 -14.818 -2.730 0.387
353 H6 H H 0.000 -15.409 -3.065 1.231
353 C14 C CR6 0.000 -14.746 -3.505 -0.758
353 F34 F F 0.000 -15.415 -4.678 -0.822
353 C5 C CR16 0.000 -13.993 -3.080 -1.839
353 H5 H H 0.000 -13.939 -3.687 -2.734
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
353 CL36 n/a C16 START
353 C16 CL36 C13 .
353 C17 C16 N26 .
353 N28 C17 HN28 .
353 HN2A N28 . .
353 HN28 N28 . .
353 N26 C17 C9 .
353 C9 N26 H9 .
353 H9 C9 . .
353 C13 C16 O32 .
353 C7 C13 H7 .
353 H7 C7 . .
353 O32 C13 C12 .
353 C12 O32 C15 .
353 C4 C12 H4 .
353 H4 C4 . .
353 C15 C12 C8 .
353 F35 C15 . .
353 C8 C15 C11 .
353 H8 C8 . .
353 C11 C8 N29 .
353 C3 C11 H3 .
353 H3 C3 . .
353 N29 C11 C23 .
353 HN29 N29 . .
353 C23 N29 C20 .
353 O31 C23 . .
353 C20 C23 C22 .
353 C21 C20 C18 .
353 O33 C21 C25 .
353 C25 O33 C24 .
353 H25 C25 . .
353 H25A C25 . .
353 C24 C25 H24 .
353 H24B C24 . .
353 H24A C24 . .
353 H24 C24 . .
353 C18 C21 H18 .
353 H18 C18 . .
353 C22 C20 N27 .
353 O30 C22 . .
353 N27 C22 C10 .
353 C19 N27 H19 .
353 H19 C19 . .
353 C10 N27 C2 .
353 C1 C10 H1 .
353 H1 C1 . .
353 C2 C10 C6 .
353 H2 C2 . .
353 C6 C2 C14 .
353 H6 C6 . .
353 C14 C6 C5 .
353 F34 C14 . .
353 C5 C14 H5 .
353 H5 C5 . END
353 C1 C5 . ADD
353 C3 C4 . ADD
353 C7 C9 . ADD
353 C18 C19 . 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
353 C1 C5 double 1.390 0.020
353 C1 C10 single 1.390 0.020
353 C6 C2 single 1.390 0.020
353 C2 C10 double 1.390 0.020
353 C3 C4 double 1.390 0.020
353 C3 C11 single 1.390 0.020
353 C4 C12 single 1.390 0.020
353 C5 C14 single 1.390 0.020
353 C14 C6 double 1.390 0.020
353 C7 C9 double 1.390 0.020
353 C7 C13 single 1.390 0.020
353 C11 C8 double 1.390 0.020
353 C8 C15 single 1.390 0.020
353 C9 N26 single 1.337 0.020
353 C10 N27 single 1.410 0.020
353 N29 C11 single 1.350 0.020
353 C15 C12 double 1.487 0.020
353 C12 O32 single 1.370 0.020
353 C13 C16 double 1.487 0.020
353 O32 C13 single 1.370 0.020
353 F34 C14 single 1.345 0.020
353 F35 C15 single 1.345 0.020
353 C17 C16 single 1.487 0.020
353 C16 CL36 single 1.795 0.020
353 N26 C17 double 1.350 0.020
353 N28 C17 single 1.355 0.020
353 C18 C19 double 1.390 0.020
353 C18 C21 single 1.390 0.020
353 C19 N27 single 1.337 0.020
353 C21 C20 double 1.487 0.020
353 C22 C20 single 1.487 0.020
353 C20 C23 single 1.500 0.020
353 O33 C21 single 1.370 0.020
353 N27 C22 single 1.410 0.020
353 O30 C22 double 1.250 0.020
353 C23 N29 single 1.330 0.020
353 O31 C23 double 1.220 0.020
353 C24 C25 single 1.513 0.020
353 C25 O33 single 1.426 0.020
353 H1 C1 single 1.083 0.020
353 H2 C2 single 1.083 0.020
353 H3 C3 single 1.083 0.020
353 H4 C4 single 1.083 0.020
353 H5 C5 single 1.083 0.020
353 H6 C6 single 1.083 0.020
353 H7 C7 single 1.083 0.020
353 H8 C8 single 1.083 0.020
353 H9 C9 single 1.083 0.020
353 H18 C18 single 1.083 0.020
353 H19 C19 single 1.083 0.020
353 H24 C24 single 1.059 0.020
353 H24A C24 single 1.059 0.020
353 H24B C24 single 1.059 0.020
353 H25 C25 single 1.092 0.020
353 H25A C25 single 1.092 0.020
353 HN28 N28 single 1.010 0.020
353 HN2A N28 single 1.010 0.020
353 HN29 N29 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
353 CL36 C16 C17 120.000 3.000
353 CL36 C16 C13 120.000 3.000
353 C17 C16 C13 120.000 3.000
353 C16 C17 N28 120.000 3.000
353 C16 C17 N26 120.000 3.000
353 N28 C17 N26 120.000 3.000
353 C17 N28 HN2A 120.000 3.000
353 C17 N28 HN28 120.000 3.000
353 HN2A N28 HN28 120.000 3.000
353 C17 N26 C9 120.000 3.000
353 N26 C9 H9 120.000 3.000
353 N26 C9 C7 120.000 3.000
353 H9 C9 C7 120.000 3.000
353 C16 C13 C7 120.000 3.000
353 C16 C13 O32 120.000 3.000
353 C7 C13 O32 120.000 3.000
353 C13 C7 H7 120.000 3.000
353 C13 C7 C9 120.000 3.000
353 H7 C7 C9 120.000 3.000
353 C13 O32 C12 120.000 3.000
353 O32 C12 C4 120.000 3.000
353 O32 C12 C15 120.000 3.000
353 C4 C12 C15 120.000 3.000
353 C12 C4 H4 120.000 3.000
353 C12 C4 C3 120.000 3.000
353 H4 C4 C3 120.000 3.000
353 C12 C15 F35 120.000 3.000
353 C12 C15 C8 120.000 3.000
353 F35 C15 C8 120.000 3.000
353 C15 C8 H8 120.000 3.000
353 C15 C8 C11 120.000 3.000
353 H8 C8 C11 120.000 3.000
353 C8 C11 C3 120.000 3.000
353 C8 C11 N29 120.000 3.000
353 C3 C11 N29 120.000 3.000
353 C11 C3 H3 120.000 3.000
353 C11 C3 C4 120.000 3.000
353 H3 C3 C4 120.000 3.000
353 C11 N29 HN29 120.000 3.000
353 C11 N29 C23 120.000 3.000
353 HN29 N29 C23 120.000 3.000
353 N29 C23 O31 123.000 3.000
353 N29 C23 C20 120.000 3.000
353 O31 C23 C20 120.500 3.000
353 C23 C20 C21 120.000 3.000
353 C23 C20 C22 120.000 3.000
353 C21 C20 C22 120.000 3.000
353 C20 C21 O33 120.000 3.000
353 C20 C21 C18 120.000 3.000
353 O33 C21 C18 120.000 3.000
353 C21 O33 C25 120.000 3.000
353 O33 C25 H25 109.470 3.000
353 O33 C25 H25A 109.470 3.000
353 O33 C25 C24 109.470 3.000
353 H25 C25 H25A 107.900 3.000
353 H25 C25 C24 109.470 3.000
353 H25A C25 C24 109.470 3.000
353 C25 C24 H24B 109.470 3.000
353 C25 C24 H24A 109.470 3.000
353 C25 C24 H24 109.470 3.000
353 H24B C24 H24A 109.470 3.000
353 H24B C24 H24 109.470 3.000
353 H24A C24 H24 109.470 3.000
353 C21 C18 H18 120.000 3.000
353 C21 C18 C19 120.000 3.000
353 H18 C18 C19 120.000 3.000
353 C20 C22 O30 120.000 3.000
353 C20 C22 N27 120.000 3.000
353 O30 C22 N27 120.000 3.000
353 C22 N27 C19 120.000 3.000
353 C22 N27 C10 120.000 3.000
353 C19 N27 C10 120.000 3.000
353 N27 C19 H19 120.000 3.000
353 N27 C19 C18 120.000 3.000
353 H19 C19 C18 120.000 3.000
353 N27 C10 C1 120.000 3.000
353 N27 C10 C2 120.000 3.000
353 C1 C10 C2 120.000 3.000
353 C10 C1 H1 120.000 3.000
353 C10 C1 C5 120.000 3.000
353 H1 C1 C5 120.000 3.000
353 C10 C2 H2 120.000 3.000
353 C10 C2 C6 120.000 3.000
353 H2 C2 C6 120.000 3.000
353 C2 C6 H6 120.000 3.000
353 C2 C6 C14 120.000 3.000
353 H6 C6 C14 120.000 3.000
353 C6 C14 F34 120.000 3.000
353 C6 C14 C5 120.000 3.000
353 F34 C14 C5 120.000 3.000
353 C14 C5 H5 120.000 3.000
353 C14 C5 C1 120.000 3.000
353 H5 C5 C1 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
353 CONST_1 CL36 C16 C17 N26 180.000 0.000 0
353 CONST_2 C16 C17 N28 HN28 -0.006 0.000 0
353 CONST_3 C16 C17 N26 C9 0.000 0.000 0
353 CONST_4 C17 N26 C9 C7 0.000 0.000 0
353 CONST_5 CL36 C16 C13 O32 0.000 0.000 0
353 CONST_6 C16 C13 C7 C9 0.000 0.000 0
353 CONST_7 C13 C7 C9 N26 0.000 0.000 0
353 var_1 C16 C13 O32 C12 174.950 20.000 1
353 var_2 C13 O32 C12 C15 82.548 20.000 1
353 CONST_8 O32 C12 C4 C3 180.000 0.000 0
353 CONST_9 O32 C12 C15 C8 180.000 0.000 0
353 CONST_10 C12 C15 C8 C11 0.000 0.000 0
353 CONST_11 C15 C8 C11 N29 180.000 0.000 0
353 CONST_12 C8 C11 C3 C4 0.000 0.000 0
353 CONST_13 C11 C3 C4 C12 0.000 0.000 0
353 var_3 C8 C11 N29 C23 31.228 20.000 1
353 CONST_14 C11 N29 C23 C20 180.000 0.000 0
353 var_4 N29 C23 C20 C22 6.057 20.000 1
353 CONST_15 C23 C20 C21 C18 180.000 0.000 0
353 var_5 C20 C21 O33 C25 -115.664 20.000 1
353 var_6 C21 O33 C25 C24 -175.109 20.000 1
353 var_7 O33 C25 C24 H24 -60.005 20.000 3
353 CONST_16 C20 C21 C18 C19 0.000 0.000 0
353 CONST_17 C21 C18 C19 N27 0.000 0.000 0
353 CONST_18 C23 C20 C22 N27 180.000 0.000 0
353 CONST_19 C20 C22 N27 C10 180.000 0.000 0
353 CONST_20 C22 N27 C19 C18 0.000 0.000 0
353 CONST_21 C22 N27 C10 C2 180.000 0.000 0
353 CONST_22 N27 C10 C1 C5 180.000 0.000 0
353 CONST_23 C10 C1 C5 C14 0.000 0.000 0
353 CONST_24 N27 C10 C2 C6 180.000 0.000 0
353 CONST_25 C10 C2 C6 C14 0.000 0.000 0
353 CONST_26 C2 C6 C14 C5 0.000 0.000 0
353 CONST_27 C6 C14 C5 C1 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
353 plan-1 C1 0.020
353 plan-1 C5 0.020
353 plan-1 C10 0.020
353 plan-1 H1 0.020
353 plan-1 C2 0.020
353 plan-1 C6 0.020
353 plan-1 C14 0.020
353 plan-1 H2 0.020
353 plan-1 H5 0.020
353 plan-1 H6 0.020
353 plan-1 N27 0.020
353 plan-1 F34 0.020
353 plan-2 C3 0.020
353 plan-2 C4 0.020
353 plan-2 C11 0.020
353 plan-2 H3 0.020
353 plan-2 C8 0.020
353 plan-2 C12 0.020
353 plan-2 C15 0.020
353 plan-2 H4 0.020
353 plan-2 H8 0.020
353 plan-2 N29 0.020
353 plan-2 O32 0.020
353 plan-2 F35 0.020
353 plan-2 HN29 0.020
353 plan-3 C7 0.020
353 plan-3 C9 0.020
353 plan-3 C13 0.020
353 plan-3 H7 0.020
353 plan-3 C16 0.020
353 plan-3 C17 0.020
353 plan-3 N26 0.020
353 plan-3 H9 0.020
353 plan-3 O32 0.020
353 plan-3 CL36 0.020
353 plan-3 N28 0.020
353 plan-3 HN2A 0.020
353 plan-3 HN28 0.020
353 plan-4 C18 0.020
353 plan-4 C19 0.020
353 plan-4 C21 0.020
353 plan-4 H18 0.020
353 plan-4 C20 0.020
353 plan-4 C22 0.020
353 plan-4 N27 0.020
353 plan-4 H19 0.020
353 plan-4 C23 0.020
353 plan-4 O33 0.020
353 plan-4 O30 0.020
353 plan-4 C10 0.020
353 plan-5 C23 0.020
353 plan-5 C20 0.020
353 plan-5 N29 0.020
353 plan-5 O31 0.020
353 plan-5 HN29 0.020
353 plan-6 N28 0.020
353 plan-6 C17 0.020
353 plan-6 HN28 0.020
353 plan-6 HN2A 0.020
353 plan-7 N29 0.020
353 plan-7 C11 0.020
353 plan-7 C23 0.020
353 plan-7 HN29 0.020
# ------------------------------------------------------
|
