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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
NFV NFV 'NI-FE OXIDIZED ACTIVE CENTER ' non-polymer 9 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFV
#
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
NFV N3 N NS 0.000 0.000 0.000 0.000
NFV C3 C CSP 0.000 -1.129 0.030 0.122
NFV FE FE FE 0.000 -3.057 0.082 0.330
NFV O4 O O2 0.000 -3.483 -0.248 2.037
NFV NI NI NI 0.000 -2.865 -2.036 2.700
NFV C1 C CSP 0.000 -3.714 1.838 -0.171
NFV O1 O O 0.000 -3.530 2.255 -1.290
NFV C2 C CSP 0.000 -3.867 -1.261 -0.810
NFV N2 N NS 0.000 -4.343 -2.048 -1.478
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
NFV N3 n/a C3 START
NFV C3 N3 FE .
NFV FE C3 C2 .
NFV O4 FE NI .
NFV NI O4 . .
NFV C1 FE O1 .
NFV O1 C1 . .
NFV C2 FE N2 .
NFV N2 C2 . 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
NFV C2 FE single 1.825 0.020
NFV O4 FE single 1.870 0.020
NFV C1 FE single 1.825 0.020
NFV O1 C1 triple 1.130 0.020
NFV N2 C2 triple 1.158 0.020
NFV FE C3 single 1.825 0.020
NFV C3 N3 triple 1.158 0.020
NFV NI O4 single 2.035 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
NFV N3 C3 FE 180.000 3.000
NFV C3 FE O4 90.000 3.000
NFV C3 FE C1 90.000 3.000
NFV C3 FE C2 90.000 3.000
NFV O4 FE C1 90.000 3.000
NFV O4 FE C2 90.000 3.000
NFV C1 FE C2 90.000 3.000
NFV FE O4 NI 120.000 3.000
NFV FE C1 O1 180.000 3.000
NFV FE C2 N2 180.000 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
NFV var_1 N3 C3 FE C2 67.127 20.000 1
NFV var_2 C3 FE O4 NI -59.997 20.000 1
NFV var_3 C3 FE C1 O1 59.963 20.000 1
NFV var_4 C3 FE C2 N2 -141.510 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
NFV chir_01 FE C3 O4 C1 both
# ------------------------------------------------------
|
