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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
HDA HDA 'HADACIDIN ' non-polymer 12 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HDA
#
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
HDA OD2 O OC -0.500 0.000 0.000 0.000
HDA CG C C 0.000 -1.242 -0.096 -0.117
HDA OD1 O OC -0.500 -1.732 -0.847 -0.989
HDA CB C CH2 0.000 -2.148 0.694 0.792
HDA HB1 H H 0.000 -1.951 1.761 0.665
HDA HB2 H H 0.000 -1.958 0.412 1.830
HDA NA N N 0.000 -3.545 0.410 0.456
HDA OB O OH1 0.000 -4.313 1.369 -0.248
HDA HOB H H 0.000 -3.771 2.150 -0.434
HDA C C C1 0.000 -4.101 -0.763 0.821
HDA HC H H 0.000 -3.517 -1.492 1.355
HDA O O O 0.000 -5.259 -0.996 0.547
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
HDA OD2 n/a CG START
HDA CG OD2 CB .
HDA OD1 CG . .
HDA CB CG NA .
HDA HB1 CB . .
HDA HB2 CB . .
HDA NA CB C .
HDA OB NA HOB .
HDA HOB OB . .
HDA C NA O .
HDA HC C . .
HDA O C . 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
HDA C NA single 1.260 0.020
HDA OB NA single 1.392 0.020
HDA NA CB single 1.455 0.020
HDA O C double 1.220 0.020
HDA HC C single 1.077 0.020
HDA HOB OB single 0.967 0.020
HDA CB CG single 1.510 0.020
HDA HB1 CB single 1.092 0.020
HDA HB2 CB single 1.092 0.020
HDA OD1 CG deloc 1.250 0.020
HDA CG OD2 deloc 1.250 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
HDA OD2 CG OD1 123.000 3.000
HDA OD2 CG CB 118.500 3.000
HDA OD1 CG CB 118.500 3.000
HDA CG CB HB1 109.470 3.000
HDA CG CB HB2 109.470 3.000
HDA CG CB NA 109.500 3.000
HDA HB1 CB HB2 107.900 3.000
HDA HB1 CB NA 109.470 3.000
HDA HB2 CB NA 109.470 3.000
HDA CB NA OB 120.000 3.000
HDA CB NA C 120.000 3.000
HDA OB NA C 120.000 3.000
HDA NA OB HOB 109.470 3.000
HDA NA C HC 120.000 3.000
HDA NA C O 120.000 3.000
HDA HC C O 123.000 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
HDA var_1 OD2 CG CB NA 179.990 20.000 3
HDA var_2 CG CB NA C 75.041 20.000 1
HDA var_3 CB NA OB HOB 0.313 20.000 1
HDA var_4 CB NA C O 179.691 20.000 1
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
HDA plan-1 NA 0.020
HDA plan-1 C 0.020
HDA plan-1 OB 0.020
HDA plan-1 CB 0.020
HDA plan-1 HC 0.020
HDA plan-2 C 0.020
HDA plan-2 NA 0.020
HDA plan-2 O 0.020
HDA plan-2 HC 0.020
HDA plan-3 CG 0.020
HDA plan-3 CB 0.020
HDA plan-3 OD1 0.020
HDA plan-3 OD2 0.020
# ------------------------------------------------------
|
