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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
JFD JFD '6-amino-5-bromo-1,2,3,4-tetrahydropy' non-polymer 14 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JFD
#
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
JFD O9 O O 0.000 0.000 0.000 0.000
JFD C2 C CR6 0.000 -1.216 0.007 -0.001
JFD N3 N NR16 0.000 -1.871 1.182 0.002
JFD HN3 H H 0.000 -1.334 2.073 0.005
JFD C4 C CR6 0.000 -3.219 1.216 0.002
JFD O8 O O 0.000 -3.805 2.284 0.004
JFD N1 N NR16 0.000 -1.886 -1.160 -0.003
JFD HN1 H H 0.000 -1.361 -2.057 -0.009
JFD C6 C CR6 0.000 -3.260 -1.172 0.003
JFD N7 N NH2 0.000 -3.940 -2.364 0.006
JFD HN7A H H 0.000 -3.435 -3.241 0.010
JFD HN7 H H 0.000 -4.953 -2.374 0.006
JFD C5 C CR6 0.000 -3.942 0.012 -0.001
JFD BR BR BR 0.000 -5.832 0.030 -0.001
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
JFD O9 n/a C2 START
JFD C2 O9 N1 .
JFD N3 C2 C4 .
JFD HN3 N3 . .
JFD C4 N3 O8 .
JFD O8 C4 . .
JFD N1 C2 C6 .
JFD HN1 N1 . .
JFD C6 N1 C5 .
JFD N7 C6 HN7 .
JFD HN7A N7 . .
JFD HN7 N7 . .
JFD C5 C6 BR .
JFD BR C5 . END
JFD C5 C4 . 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
JFD BR C5 single 1.890 0.020
JFD C5 C4 single 1.487 0.020
JFD C5 C6 double 1.487 0.020
JFD O8 C4 double 1.250 0.020
JFD C4 N3 single 1.337 0.020
JFD N3 C2 single 1.337 0.020
JFD C2 O9 double 1.250 0.020
JFD N1 C2 single 1.337 0.020
JFD C6 N1 single 1.337 0.020
JFD N7 C6 single 1.355 0.020
JFD HN3 N3 single 1.040 0.020
JFD HN1 N1 single 1.040 0.020
JFD HN7 N7 single 1.010 0.020
JFD HN7A N7 single 1.010 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
JFD O9 C2 N3 120.000 3.000
JFD O9 C2 N1 120.000 3.000
JFD N3 C2 N1 120.000 3.000
JFD C2 N3 HN3 120.000 3.000
JFD C2 N3 C4 120.000 3.000
JFD HN3 N3 C4 120.000 3.000
JFD N3 C4 O8 120.000 3.000
JFD N3 C4 C5 120.000 3.000
JFD O8 C4 C5 120.000 3.000
JFD C2 N1 HN1 120.000 3.000
JFD C2 N1 C6 120.000 3.000
JFD HN1 N1 C6 120.000 3.000
JFD N1 C6 N7 120.000 3.000
JFD N1 C6 C5 120.000 3.000
JFD N7 C6 C5 120.000 3.000
JFD C6 N7 HN7A 120.000 3.000
JFD C6 N7 HN7 120.000 3.000
JFD HN7A N7 HN7 120.000 3.000
JFD C6 C5 BR 120.000 3.000
JFD C6 C5 C4 120.000 3.000
JFD BR C5 C4 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
JFD CONST_1 O9 C2 N3 C4 180.000 0.000 0
JFD CONST_2 C2 N3 C4 O8 180.000 0.000 0
JFD CONST_3 O9 C2 N1 C6 180.000 0.000 0
JFD CONST_4 C2 N1 C6 C5 0.000 0.000 0
JFD CONST_5 N1 C6 N7 HN7 -179.711 0.000 0
JFD CONST_6 N1 C6 C5 BR 180.000 0.000 0
JFD CONST_7 C6 C5 C4 N3 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
JFD plan-1 C5 0.020
JFD plan-1 BR 0.020
JFD plan-1 C4 0.020
JFD plan-1 C6 0.020
JFD plan-1 N3 0.020
JFD plan-1 C2 0.020
JFD plan-1 N1 0.020
JFD plan-1 O8 0.020
JFD plan-1 HN3 0.020
JFD plan-1 O9 0.020
JFD plan-1 HN1 0.020
JFD plan-1 N7 0.020
JFD plan-1 HN7A 0.020
JFD plan-1 HN7 0.020
JFD plan-2 N7 0.020
JFD plan-2 C6 0.020
JFD plan-2 HN7 0.020
JFD plan-2 HN7A 0.020
# ------------------------------------------------------
|
