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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
C53 C53 '2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-Y' non-polymer 21 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C53
#
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
C53 O1 O O 0.000 0.000 0.000 0.000
C53 C8 C CR5 0.000 -0.188 -1.058 0.570
C53 N2 N NR15 0.000 0.784 -1.717 1.179
C53 H2N H H 0.000 1.754 -1.342 1.189
C53 C9 C CR5 0.000 0.487 -2.904 1.797
C53 N3 N N 0.000 1.319 -3.676 2.438
C53 H3N1 H H 0.000 0.997 -4.475 2.820
C53 S1 S S2 0.000 -1.245 -3.189 1.552
C53 C7 C CR5 0.000 -1.512 -1.697 0.631
C53 C6 C C1 0.000 -2.674 -1.248 0.098
C53 H6C1 H H 0.000 -3.507 -1.920 -0.019
C53 C1 C CR6 0.000 -2.797 0.156 -0.321
C53 C2 C CR16 0.000 -3.950 0.583 -0.987
C53 H2 H H 0.000 -4.752 -0.113 -1.197
C53 N1 N NRD6 0.000 -1.810 1.011 -0.065
C53 C5 C CR16 0.000 -1.883 2.276 -0.423
C53 H5 H H 0.000 -1.061 2.943 -0.196
C53 C4 C CR16 0.000 -2.996 2.765 -1.085
C53 H4 H H 0.000 -3.045 3.807 -1.376
C53 C3 C CR16 0.000 -4.050 1.908 -1.374
C53 H3 H H 0.000 -4.931 2.268 -1.890
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
C53 O1 n/a C8 START
C53 C8 O1 C7 .
C53 N2 C8 C9 .
C53 H2N N2 . .
C53 C9 N2 S1 .
C53 N3 C9 H3N1 .
C53 H3N1 N3 . .
C53 S1 C9 . .
C53 C7 C8 C6 .
C53 C6 C7 C1 .
C53 H6C1 C6 . .
C53 C1 C6 N1 .
C53 C2 C1 H2 .
C53 H2 C2 . .
C53 N1 C1 C5 .
C53 C5 N1 C4 .
C53 H5 C5 . .
C53 C4 C5 C3 .
C53 H4 C4 . .
C53 C3 C4 H3 .
C53 H3 C3 . END
C53 C2 C3 . ADD
C53 C7 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
C53 C2 C3 single 1.390 0.020
C53 C2 C1 double 1.390 0.020
C53 H2 C2 single 1.083 0.020
C53 C3 C4 double 1.390 0.020
C53 H3 C3 single 1.083 0.020
C53 C4 C5 single 1.390 0.020
C53 H4 C4 single 1.083 0.020
C53 H5 C5 single 1.083 0.020
C53 C5 N1 double 1.337 0.020
C53 N1 C1 single 1.350 0.020
C53 C1 C6 single 1.480 0.020
C53 H6C1 C6 single 1.077 0.020
C53 C6 C7 double 1.483 0.020
C53 C7 S1 single 1.745 0.020
C53 C7 C8 single 1.490 0.020
C53 S1 C9 single 1.745 0.020
C53 C8 O1 double 1.285 0.020
C53 N2 C8 single 1.340 0.020
C53 H2N N2 single 1.040 0.020
C53 C9 N2 single 1.340 0.020
C53 N3 C9 double 1.365 0.020
C53 H3N1 N3 single 0.954 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
C53 O1 C8 N2 108.000 3.000
C53 O1 C8 C7 108.000 3.000
C53 N2 C8 C7 108.000 3.000
C53 C8 N2 H2N 126.000 3.000
C53 C8 N2 C9 108.000 3.000
C53 H2N N2 C9 126.000 3.000
C53 N2 C9 N3 108.000 3.000
C53 N2 C9 S1 108.000 3.000
C53 N3 C9 S1 108.000 3.000
C53 C9 N3 H3N1 120.000 3.000
C53 C9 S1 C7 94.808 3.000
C53 C8 C7 C6 117.000 3.000
C53 C8 C7 S1 108.000 3.000
C53 C6 C7 S1 108.000 3.000
C53 C7 C6 H6C1 120.000 3.000
C53 C7 C6 C1 120.000 3.000
C53 H6C1 C6 C1 120.000 3.000
C53 C6 C1 C2 120.000 3.000
C53 C6 C1 N1 120.000 3.000
C53 C2 C1 N1 120.000 3.000
C53 C1 C2 H2 120.000 3.000
C53 C1 C2 C3 120.000 3.000
C53 H2 C2 C3 120.000 3.000
C53 C1 N1 C5 120.000 3.000
C53 N1 C5 H5 120.000 3.000
C53 N1 C5 C4 120.000 3.000
C53 H5 C5 C4 120.000 3.000
C53 C5 C4 H4 120.000 3.000
C53 C5 C4 C3 120.000 3.000
C53 H4 C4 C3 120.000 3.000
C53 C4 C3 H3 120.000 3.000
C53 C4 C3 C2 120.000 3.000
C53 H3 C3 C2 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
C53 CONST_1 O1 C8 N2 C9 180.000 0.000 0
C53 CONST_2 C8 N2 C9 S1 0.000 0.000 0
C53 CONST_3 N2 C9 N3 H3N1 -179.716 0.000 0
C53 CONST_4 N2 C9 S1 C7 0.000 0.000 0
C53 CONST_5 O1 C8 C7 C6 0.000 0.000 0
C53 CONST_6 C8 C7 S1 C9 0.000 0.000 0
C53 CONST_7 C8 C7 C6 C1 -16.484 0.000 0
C53 var_1 C7 C6 C1 N1 -6.060 20.000 1
C53 CONST_8 C6 C1 C2 C3 180.000 0.000 0
C53 CONST_9 C1 C2 C3 C4 0.000 0.000 0
C53 CONST_10 C6 C1 N1 C5 180.000 0.000 0
C53 CONST_11 C1 N1 C5 C4 0.000 0.000 0
C53 CONST_12 N1 C5 C4 C3 0.000 0.000 0
C53 CONST_13 C5 C4 C3 C2 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
C53 plan-1 C2 0.020
C53 plan-1 C3 0.020
C53 plan-1 C1 0.020
C53 plan-1 H2 0.020
C53 plan-1 C4 0.020
C53 plan-1 C5 0.020
C53 plan-1 N1 0.020
C53 plan-1 H3 0.020
C53 plan-1 H4 0.020
C53 plan-1 H5 0.020
C53 plan-1 C6 0.020
C53 plan-1 H6C1 0.020
C53 plan-2 C6 0.020
C53 plan-2 C1 0.020
C53 plan-2 C7 0.020
C53 plan-2 H6C1 0.020
C53 plan-2 S1 0.020
C53 plan-2 C8 0.020
C53 plan-2 N2 0.020
C53 plan-2 C9 0.020
C53 plan-2 O1 0.020
C53 plan-2 H2N 0.020
C53 plan-2 N3 0.020
C53 plan-2 H3N1 0.020
# ------------------------------------------------------
|
