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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
ISN ISN 'ISATIN ' non-polymer 16 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISN
#
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
ISN O11 O O 0.000 0.000 0.000 0.000
ISN C10 C CR5 0.000 -1.142 -0.001 0.407
ISN C7 C CR5 0.000 -2.383 0.002 -0.434
ISN O8 O O 0.000 -2.456 0.005 -1.645
ISN C1 C CR56 0.000 -3.495 -0.003 0.534
ISN N1 N NR15 0.000 -1.528 0.001 1.695
ISN H1 H H 0.000 -0.872 0.003 2.503
ISN C6 C CR56 0.000 -2.915 0.000 1.812
ISN C5 C CR16 0.000 -3.742 0.002 2.926
ISN H5 H H 0.000 -3.310 0.004 3.919
ISN C4 C CR16 0.000 -5.116 0.000 2.773
ISN H4 H H 0.000 -5.752 0.000 3.649
ISN C3 C CR16 0.000 -5.686 -0.002 1.512
ISN H3 H H 0.000 -6.763 -0.003 1.406
ISN C2 C CR16 0.000 -4.883 -0.004 0.390
ISN H2 H H 0.000 -5.327 -0.006 -0.597
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
ISN O11 n/a C10 START
ISN C10 O11 N1 .
ISN C7 C10 C1 .
ISN O8 C7 . .
ISN C1 C7 . .
ISN N1 C10 C6 .
ISN H1 N1 . .
ISN C6 N1 C5 .
ISN C5 C6 C4 .
ISN H5 C5 . .
ISN C4 C5 C3 .
ISN H4 C4 . .
ISN C3 C4 C2 .
ISN H3 C3 . .
ISN C2 C3 H2 .
ISN H2 C2 . END
ISN C1 C2 . ADD
ISN C1 C6 . 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
ISN C1 C2 double 1.390 0.020
ISN C1 C6 single 1.490 0.020
ISN C1 C7 single 1.490 0.020
ISN C2 C3 single 1.390 0.020
ISN H2 C2 single 1.083 0.020
ISN C3 C4 double 1.390 0.020
ISN H3 C3 single 1.083 0.020
ISN C4 C5 single 1.390 0.020
ISN H4 C4 single 1.083 0.020
ISN C5 C6 double 1.390 0.020
ISN H5 C5 single 1.083 0.020
ISN C6 N1 single 1.340 0.020
ISN N1 C10 single 1.340 0.020
ISN H1 N1 single 1.040 0.020
ISN C7 C10 single 1.490 0.020
ISN O8 C7 double 1.285 0.020
ISN C10 O11 double 1.285 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
ISN O11 C10 C7 108.000 3.000
ISN O11 C10 N1 108.000 3.000
ISN C7 C10 N1 108.000 3.000
ISN C10 C7 O8 108.000 3.000
ISN C10 C7 C1 108.000 3.000
ISN O8 C7 C1 108.000 3.000
ISN C7 C1 C2 126.000 3.000
ISN C7 C1 C6 108.000 3.000
ISN C2 C1 C6 120.000 3.000
ISN C10 N1 H1 126.000 3.000
ISN C10 N1 C6 108.000 3.000
ISN H1 N1 C6 126.000 3.000
ISN N1 C6 C5 132.000 3.000
ISN N1 C6 C1 108.000 3.000
ISN C5 C6 C1 120.000 3.000
ISN C6 C5 H5 120.000 3.000
ISN C6 C5 C4 120.000 3.000
ISN H5 C5 C4 120.000 3.000
ISN C5 C4 H4 120.000 3.000
ISN C5 C4 C3 120.000 3.000
ISN H4 C4 C3 120.000 3.000
ISN C4 C3 H3 120.000 3.000
ISN C4 C3 C2 120.000 3.000
ISN H3 C3 C2 120.000 3.000
ISN C3 C2 H2 120.000 3.000
ISN C3 C2 C1 120.000 3.000
ISN H2 C2 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
ISN CONST_1 O11 C10 C7 C1 180.000 0.000 0
ISN CONST_2 C10 C7 C1 C2 180.000 0.000 0
ISN CONST_3 C7 C1 C2 C3 180.000 0.000 0
ISN CONST_4 C7 C1 C6 N1 0.000 0.000 0
ISN CONST_5 O11 C10 N1 C6 180.000 0.000 0
ISN CONST_6 C10 N1 C6 C5 180.000 0.000 0
ISN CONST_7 N1 C6 C5 C4 180.000 0.000 0
ISN CONST_8 C6 C5 C4 C3 0.000 0.000 0
ISN CONST_9 C5 C4 C3 C2 0.000 0.000 0
ISN CONST_10 C4 C3 C2 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
ISN plan-1 C1 0.020
ISN plan-1 C2 0.020
ISN plan-1 C6 0.020
ISN plan-1 C7 0.020
ISN plan-1 N1 0.020
ISN plan-1 C10 0.020
ISN plan-1 C3 0.020
ISN plan-1 H2 0.020
ISN plan-1 C4 0.020
ISN plan-1 C5 0.020
ISN plan-1 H3 0.020
ISN plan-1 H4 0.020
ISN plan-1 H5 0.020
ISN plan-1 H1 0.020
ISN plan-1 O8 0.020
ISN plan-1 O11 0.020
# ------------------------------------------------------
|
