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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
3FZ 3FZ '3-formylbenzenecarboximidamide ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3FZ
#
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
3FZ O O O 0.000 0.000 0.000 0.000
3FZ C7 C C1 0.000 -1.046 -0.614 -0.001
3FZ H7 H H 0.000 -1.038 -1.691 -0.003
3FZ C6 C CR6 0.000 -2.326 0.112 0.000
3FZ C5 C CR16 0.000 -2.339 1.511 0.002
3FZ H5 H H 0.000 -1.406 2.061 0.003
3FZ C4 C CR16 0.000 -3.540 2.192 0.001
3FZ H4 H H 0.000 -3.545 3.275 0.002
3FZ C3 C CR16 0.000 -4.734 1.498 0.000
3FZ H3 H H 0.000 -5.672 2.039 0.000
3FZ C8 C CR16 0.000 -3.530 -0.593 0.004
3FZ H8 H H 0.000 -3.527 -1.676 0.012
3FZ C2 C CR6 0.000 -4.736 0.103 -0.001
3FZ C1 C C 0.000 -6.019 -0.637 -0.002
3FZ N2 N N 0.000 -6.020 -1.939 0.002
3FZ HN2 H H 0.000 -5.194 -2.432 0.005
3FZ N1 N NH2 0.000 -7.212 0.053 -0.003
3FZ HN1A H H 0.000 -8.102 -0.444 -0.003
3FZ HN1 H H 0.000 -7.227 1.071 -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
3FZ O n/a C7 START
3FZ C7 O C6 .
3FZ H7 C7 . .
3FZ C6 C7 C8 .
3FZ C5 C6 C4 .
3FZ H5 C5 . .
3FZ C4 C5 C3 .
3FZ H4 C4 . .
3FZ C3 C4 H3 .
3FZ H3 C3 . .
3FZ C8 C6 C2 .
3FZ H8 C8 . .
3FZ C2 C8 C1 .
3FZ C1 C2 N1 .
3FZ N2 C1 HN2 .
3FZ HN2 N2 . .
3FZ N1 C1 HN1 .
3FZ HN1A N1 . .
3FZ HN1 N1 . END
3FZ C2 C3 . 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
3FZ C7 O double 1.220 0.020
3FZ N1 C1 single 1.332 0.020
3FZ C1 C2 single 1.500 0.020
3FZ N2 C1 double 1.260 0.020
3FZ C2 C3 double 1.390 0.020
3FZ C2 C8 single 1.390 0.020
3FZ C3 C4 single 1.390 0.020
3FZ C4 C5 double 1.390 0.020
3FZ C5 C6 single 1.390 0.020
3FZ C6 C7 single 1.480 0.020
3FZ C8 C6 double 1.390 0.020
3FZ HN1 N1 single 1.010 0.020
3FZ HN1A N1 single 1.010 0.020
3FZ HN2 N2 single 0.954 0.020
3FZ H3 C3 single 1.083 0.020
3FZ H4 C4 single 1.083 0.020
3FZ H5 C5 single 1.083 0.020
3FZ H7 C7 single 1.077 0.020
3FZ H8 C8 single 1.083 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
3FZ O C7 H7 123.000 3.000
3FZ O C7 C6 120.000 3.000
3FZ H7 C7 C6 120.000 3.000
3FZ C7 C6 C5 120.000 3.000
3FZ C7 C6 C8 120.000 3.000
3FZ C5 C6 C8 120.000 3.000
3FZ C6 C5 H5 120.000 3.000
3FZ C6 C5 C4 120.000 3.000
3FZ H5 C5 C4 120.000 3.000
3FZ C5 C4 H4 120.000 3.000
3FZ C5 C4 C3 120.000 3.000
3FZ H4 C4 C3 120.000 3.000
3FZ C4 C3 H3 120.000 3.000
3FZ C4 C3 C2 120.000 3.000
3FZ H3 C3 C2 120.000 3.000
3FZ C6 C8 H8 120.000 3.000
3FZ C6 C8 C2 120.000 3.000
3FZ H8 C8 C2 120.000 3.000
3FZ C8 C2 C1 120.000 3.000
3FZ C8 C2 C3 120.000 3.000
3FZ C1 C2 C3 120.000 3.000
3FZ C2 C1 N2 120.000 3.000
3FZ C2 C1 N1 120.000 3.000
3FZ N2 C1 N1 120.000 3.000
3FZ C1 N2 HN2 120.000 3.000
3FZ C1 N1 HN1A 120.000 3.000
3FZ C1 N1 HN1 120.000 3.000
3FZ HN1A N1 HN1 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
3FZ var_1 O C7 C6 C8 -179.708 20.000 1
3FZ CONST_1 C7 C6 C5 C4 180.000 0.000 0
3FZ CONST_2 C6 C5 C4 C3 0.000 0.000 0
3FZ CONST_3 C5 C4 C3 C2 0.000 0.000 0
3FZ CONST_4 C7 C6 C8 C2 180.000 0.000 0
3FZ CONST_5 C6 C8 C2 C1 180.000 0.000 0
3FZ CONST_6 C8 C2 C3 C4 0.000 0.000 0
3FZ var_2 C8 C2 C1 N1 179.762 20.000 1
3FZ CONST_7 C2 C1 N2 HN2 0.000 0.000 0
3FZ CONST_8 C2 C1 N1 HN1 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
3FZ plan-1 C1 0.020
3FZ plan-1 N1 0.020
3FZ plan-1 C2 0.020
3FZ plan-1 N2 0.020
3FZ plan-1 HN2 0.020
3FZ plan-1 HN1A 0.020
3FZ plan-1 HN1 0.020
3FZ plan-2 N1 0.020
3FZ plan-2 C1 0.020
3FZ plan-2 HN1 0.020
3FZ plan-2 HN1A 0.020
3FZ plan-3 C2 0.020
3FZ plan-3 C1 0.020
3FZ plan-3 C3 0.020
3FZ plan-3 C8 0.020
3FZ plan-3 C4 0.020
3FZ plan-3 C5 0.020
3FZ plan-3 C6 0.020
3FZ plan-3 H3 0.020
3FZ plan-3 H4 0.020
3FZ plan-3 H5 0.020
3FZ plan-3 C7 0.020
3FZ plan-3 H8 0.020
3FZ plan-3 H7 0.020
3FZ plan-4 C7 0.020
3FZ plan-4 O 0.020
3FZ plan-4 C6 0.020
3FZ plan-4 H7 0.020
# ------------------------------------------------------
|
