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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
DOZ DOZ "(dimethylamino)(hydroxy)zinc' " non-polymer 12 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOZ
#
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
DOZ O4 O OH1 0.000 0.000 0.000 0.000
DOZ H4 H H 0.000 0.388 0.832 0.003
DOZ ZN ZN ZN 0.000 -1.700 0.024 -0.013
DOZ N2 N NT 0.000 -3.489 0.049 -0.027
DOZ C8 C CH3 0.000 -4.027 0.002 1.338
DOZ H83 H H 0.000 -5.085 0.018 1.302
DOZ H82 H H 0.000 -3.704 -0.887 1.814
DOZ H81 H H 0.000 -3.680 0.840 1.884
DOZ C6 C CH3 0.000 -4.025 -1.050 -0.842
DOZ H63 H H 0.000 -5.083 -1.013 -0.834
DOZ H62 H H 0.000 -3.676 -0.955 -1.838
DOZ H61 H H 0.000 -3.701 -1.976 -0.442
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
DOZ O4 n/a ZN START
DOZ H4 O4 . .
DOZ ZN O4 N2 .
DOZ N2 ZN C6 .
DOZ C8 N2 H81 .
DOZ H83 C8 . .
DOZ H82 C8 . .
DOZ H81 C8 . .
DOZ C6 N2 H61 .
DOZ H63 C6 . .
DOZ H62 C6 . .
DOZ H61 C6 . 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
DOZ N2 ZN single 2.160 0.020
DOZ ZN O4 single 2.184 0.020
DOZ C6 N2 single 1.469 0.020
DOZ C8 N2 single 1.469 0.020
DOZ H4 O4 single 0.967 0.020
DOZ H61 C6 single 1.059 0.020
DOZ H62 C6 single 1.059 0.020
DOZ H63 C6 single 1.059 0.020
DOZ H81 C8 single 1.059 0.020
DOZ H82 C8 single 1.059 0.020
DOZ H83 C8 single 1.059 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
DOZ H4 O4 ZN 120.000 3.000
DOZ O4 ZN N2 180.000 3.000
DOZ ZN N2 C8 109.500 3.000
DOZ ZN N2 C6 109.500 3.000
DOZ C8 N2 C6 109.470 3.000
DOZ N2 C8 H83 109.470 3.000
DOZ N2 C8 H82 109.470 3.000
DOZ N2 C8 H81 109.470 3.000
DOZ H83 C8 H82 109.470 3.000
DOZ H83 C8 H81 109.470 3.000
DOZ H82 C8 H81 109.470 3.000
DOZ N2 C6 H63 109.470 3.000
DOZ N2 C6 H62 109.470 3.000
DOZ N2 C6 H61 109.470 3.000
DOZ H63 C6 H62 109.470 3.000
DOZ H63 C6 H61 109.470 3.000
DOZ H62 C6 H61 109.470 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
DOZ var_1 H4 O4 ZN N2 180.000 20.000 1
DOZ var_2 C8 N2 ZN O4 180.000 20.000 1
DOZ var_3 ZN N2 C8 H81 59.996 20.000 1
DOZ var_4 ZN N2 C6 H61 60.000 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
DOZ chir_01 N2 ZN C6 C8 negativ
DOZ chir_02 ZN O4 N2 . cross0
# ------------------------------------------------------
|
