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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
NFE NFE 'NI-FE ACTIVE CENTER ' non-polymer 10 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFE
#
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
NFE O2 O O 0.000 0.000 0.000 0.000
NFE C2 C CSP 0.000 -1.146 -0.251 0.289
NFE FE FE FE 0.000 -2.741 -0.601 0.694
NFE S4 S S2 0.000 -2.058 -1.622 2.507
NFE NI NI NI 0.000 -0.893 0.254 3.644
NFE C1 C CSP 0.000 -3.451 -2.031 0.158
NFE O1 O O 0.000 -3.960 -3.056 -0.228
NFE S3 S S2 0.000 -3.424 0.417 -1.119
NFE O3 O OH1 0.000 -2.876 1.813 -0.861
NFE HO3 H H 0.000 -3.042 2.463 -1.518
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
NFE O2 n/a C2 START
NFE C2 O2 FE .
NFE FE C2 S3 .
NFE S4 FE NI .
NFE NI S4 . .
NFE C1 FE O1 .
NFE O1 C1 . .
NFE S3 FE O3 .
NFE O3 S3 HO3 .
NFE HO3 O3 . END
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
NFE NI S4 single 2.400 0.020
NFE C1 FE double 1.825 0.020
NFE FE C2 double 1.825 0.020
NFE S3 FE single 2.235 0.020
NFE S4 FE single 2.235 0.020
NFE O1 C1 double 1.130 0.020
NFE C2 O2 double 1.130 0.020
NFE O3 S3 single 1.734 0.020
NFE HO3 O3 single 0.967 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
NFE O2 C2 FE 180.000 3.000
NFE C2 FE S4 90.000 3.000
NFE C2 FE C1 120.000 3.000
NFE C2 FE S3 90.000 3.000
NFE S4 FE C1 90.000 3.000
NFE S4 FE S3 180.000 3.000
NFE C1 FE S3 90.000 3.000
NFE FE S4 NI 99.996 3.000
NFE FE C1 O1 180.000 3.000
NFE FE S3 O3 99.987 3.000
NFE S3 O3 HO3 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
NFE var_1 O2 C2 FE S4 180.000 20.000 1
NFE var_2 NI S4 FE C2 0.000 20.000 1
NFE var_3 O1 C1 FE S4 180.000 20.000 1
NFE var_4 O3 S3 FE C2 0.000 20.000 1
NFE var_5 FE S3 O3 HO3 -179.960 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
NFE chir_01 FE S4 S3 C2 cross3
C1 . . . .
# ------------------------------------------------------
|
