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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
NVI NVI '1-VINYLIMIDAZOLE ' non-polymer 14 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NVI
#
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
NVI C7 C C2 0.000 0.000 0.000 0.000
NVI H71 H H 0.000 1.012 -0.371 0.005
NVI H72 H H 0.000 -0.182 1.062 -0.006
NVI C6 C C1 0.000 -1.018 -0.848 0.001
NVI H6 H H 0.000 -0.835 -1.909 0.002
NVI N1 N NR5 1.000 -2.307 -0.373 0.000
NVI C5 C CR15 0.000 -2.663 0.929 0.004
NVI H5 H H 0.000 -1.986 1.774 0.011
NVI C4 C CR15 0.000 -4.006 0.992 -0.002
NVI H4 H H 0.000 -4.608 1.892 -0.008
NVI N3 N NR15 0.000 -4.469 -0.297 0.000
NVI HN3 H H 0.000 -5.466 -0.593 0.000
NVI C2 C CR15 0.000 -3.393 -1.113 0.001
NVI H2 H H 0.000 -3.420 -2.195 0.002
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
NVI C7 n/a C6 START
NVI H71 C7 . .
NVI H72 C7 . .
NVI C6 C7 N1 .
NVI H6 C6 . .
NVI N1 C6 C5 .
NVI C5 N1 C4 .
NVI H5 C5 . .
NVI C4 C5 N3 .
NVI H4 C4 . .
NVI N3 C4 C2 .
NVI HN3 N3 . .
NVI C2 N3 H2 .
NVI H2 C2 . END
NVI N1 C2 . 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
NVI N1 C2 double 1.337 0.020
NVI C5 N1 single 1.337 0.020
NVI N1 C6 single 1.365 0.020
NVI C2 N3 single 1.350 0.020
NVI H2 C2 single 1.083 0.020
NVI N3 C4 single 1.350 0.020
NVI HN3 N3 single 1.040 0.020
NVI C4 C5 double 1.380 0.020
NVI H4 C4 single 1.083 0.020
NVI H5 C5 single 1.083 0.020
NVI C6 C7 double 1.320 0.020
NVI H6 C6 single 1.077 0.020
NVI H71 C7 single 1.077 0.020
NVI H72 C7 single 1.077 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
NVI H71 C7 H72 120.000 3.000
NVI H71 C7 C6 120.000 3.000
NVI H72 C7 C6 120.000 3.000
NVI C7 C6 H6 120.000 3.000
NVI C7 C6 N1 120.000 3.000
NVI H6 C6 N1 120.000 3.000
NVI C6 N1 C5 108.000 3.000
NVI C6 N1 C2 108.000 3.000
NVI C5 N1 C2 108.000 3.000
NVI N1 C5 H5 126.000 3.000
NVI N1 C5 C4 108.000 3.000
NVI H5 C5 C4 126.000 3.000
NVI C5 C4 H4 126.000 3.000
NVI C5 C4 N3 108.000 3.000
NVI H4 C4 N3 126.000 3.000
NVI C4 N3 HN3 126.000 3.000
NVI C4 N3 C2 108.000 3.000
NVI HN3 N3 C2 126.000 3.000
NVI N3 C2 H2 126.000 3.000
NVI N3 C2 N1 108.000 3.000
NVI H2 C2 N1 126.000 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
NVI CONST_1 H72 C7 C6 N1 -0.318 0.000 0
NVI var_1 C7 C6 N1 C5 -0.259 20.000 1
NVI CONST_2 C6 N1 C2 N3 180.000 0.000 0
NVI CONST_3 C6 N1 C5 C4 180.000 0.000 0
NVI CONST_4 N1 C5 C4 N3 0.000 0.000 0
NVI CONST_5 C5 C4 N3 C2 0.000 0.000 0
NVI CONST_6 C4 N3 C2 N1 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
NVI plan-1 N1 0.020
NVI plan-1 C2 0.020
NVI plan-1 C5 0.020
NVI plan-1 C6 0.020
NVI plan-1 N3 0.020
NVI plan-1 C4 0.020
NVI plan-1 H2 0.020
NVI plan-1 HN3 0.020
NVI plan-1 H4 0.020
NVI plan-1 H5 0.020
NVI plan-1 H6 0.020
NVI plan-2 C6 0.020
NVI plan-2 N1 0.020
NVI plan-2 C7 0.020
NVI plan-2 H6 0.020
NVI plan-2 H71 0.020
NVI plan-2 H72 0.020
# ------------------------------------------------------
|
