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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
JZ6 JZ6 '4-chloro-1H-pyrazole ' non-polymer 9 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JZ6
#
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
JZ6 CLAA CL CL 0.000 0.000 0.000 0.000
JZ6 CAF C CR5 0.000 -1.736 0.003 0.000
JZ6 CAB C CR15 0.000 -2.535 -1.090 0.000
JZ6 HAB H H 0.000 -2.205 -2.122 0.000
JZ6 CAC C CR15 0.000 -2.558 1.136 0.000
JZ6 HAC H H 0.000 -2.220 2.165 0.000
JZ6 NAE N NRD5 0.000 -3.804 0.737 0.000
JZ6 NAD N NR15 0.000 -3.816 -0.664 0.000
JZ6 HNAD H H 0.000 -4.663 -1.268 0.000
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
JZ6 CLAA n/a CAF START
JZ6 CAF CLAA CAC .
JZ6 CAB CAF HAB .
JZ6 HAB CAB . .
JZ6 CAC CAF NAE .
JZ6 HAC CAC . .
JZ6 NAE CAC NAD .
JZ6 NAD NAE HNAD .
JZ6 HNAD NAD . END
JZ6 CAB NAD . 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
JZ6 CAF CLAA single 1.845 0.020
JZ6 CAB NAD single 1.350 0.020
JZ6 CAB CAF double 1.387 0.020
JZ6 NAE CAC double 1.350 0.020
JZ6 CAC CAF single 1.387 0.020
JZ6 NAD NAE single 1.402 0.020
JZ6 HAB CAB single 1.083 0.020
JZ6 HAC CAC single 1.083 0.020
JZ6 HNAD NAD single 1.040 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
JZ6 CLAA CAF CAB 108.000 3.000
JZ6 CLAA CAF CAC 108.000 3.000
JZ6 CAB CAF CAC 108.000 3.000
JZ6 CAF CAB HAB 126.000 3.000
JZ6 CAF CAB NAD 108.000 3.000
JZ6 HAB CAB NAD 126.000 3.000
JZ6 CAF CAC HAC 126.000 3.000
JZ6 CAF CAC NAE 108.000 3.000
JZ6 HAC CAC NAE 126.000 3.000
JZ6 CAC NAE NAD 108.000 3.000
JZ6 NAE NAD HNAD 108.000 3.000
JZ6 NAE NAD CAB 108.000 3.000
JZ6 HNAD NAD CAB 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
JZ6 CONST_1 CLAA CAF CAB NAD 180.000 0.000 0
JZ6 CONST_2 CAF CAB NAD NAE 0.000 0.000 0
JZ6 CONST_3 CLAA CAF CAC NAE 180.000 0.000 0
JZ6 CONST_4 CAF CAC NAE NAD 0.000 0.000 0
JZ6 CONST_5 CAC NAE NAD CAB 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
JZ6 plan-1 CAB 0.020
JZ6 plan-1 NAD 0.020
JZ6 plan-1 CAF 0.020
JZ6 plan-1 HAB 0.020
JZ6 plan-1 CAC 0.020
JZ6 plan-1 NAE 0.020
JZ6 plan-1 HAC 0.020
JZ6 plan-1 HNAD 0.020
JZ6 plan-1 CLAA 0.020
# ------------------------------------------------------
|
