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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
CL5 CL5 'N-(3-OXOPROPYL)GLYCINE ' non-polymer 17 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CL5
#
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
CL5 O14 O OC -0.500 0.000 0.000 0.000
CL5 C12 C C 0.000 -1.180 0.235 0.343
CL5 O13 O OC -0.500 -1.566 0.245 1.533
CL5 C3 C CH2 0.000 -2.021 0.493 -0.869
CL5 H31 H H 0.000 -2.025 -0.389 -1.513
CL5 H32 H H 0.000 -1.622 1.345 -1.423
CL5 N4 N NH1 0.000 -3.381 0.787 -0.437
CL5 HN4 H H 0.000 -3.686 0.803 0.526
CL5 C5 C CH2 0.000 -4.244 1.054 -1.582
CL5 H51 H H 0.000 -4.253 0.171 -2.225
CL5 H52 H H 0.000 -3.837 1.902 -2.135
CL5 C6 C CH2 0.000 -5.666 1.372 -1.133
CL5 H61 H H 0.000 -5.626 2.257 -0.494
CL5 H62 H H 0.000 -6.034 0.523 -0.554
CL5 C7 C C1 0.000 -6.593 1.630 -2.297
CL5 H7 H H 0.000 -7.613 1.896 -2.074
CL5 O8 O O 0.000 -6.270 1.559 -3.478
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
CL5 O14 n/a C12 START
CL5 C12 O14 C3 .
CL5 O13 C12 . .
CL5 C3 C12 N4 .
CL5 H31 C3 . .
CL5 H32 C3 . .
CL5 N4 C3 C5 .
CL5 HN4 N4 . .
CL5 C5 N4 C6 .
CL5 H51 C5 . .
CL5 H52 C5 . .
CL5 C6 C5 C7 .
CL5 H61 C6 . .
CL5 H62 C6 . .
CL5 C7 C6 O8 .
CL5 H7 C7 . .
CL5 O8 C7 . 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
CL5 C7 C6 single 1.510 0.020
CL5 O8 C7 double 1.220 0.020
CL5 H7 C7 single 1.077 0.020
CL5 C6 C5 single 1.524 0.020
CL5 H61 C6 single 1.092 0.020
CL5 H62 C6 single 1.092 0.020
CL5 C5 N4 single 1.450 0.020
CL5 H51 C5 single 1.092 0.020
CL5 H52 C5 single 1.092 0.020
CL5 N4 C3 single 1.450 0.020
CL5 HN4 N4 single 1.010 0.020
CL5 C3 C12 single 1.510 0.020
CL5 H31 C3 single 1.092 0.020
CL5 H32 C3 single 1.092 0.020
CL5 O13 C12 deloc 1.250 0.020
CL5 C12 O14 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
CL5 O14 C12 O13 123.000 3.000
CL5 O14 C12 C3 118.500 3.000
CL5 O13 C12 C3 118.500 3.000
CL5 C12 C3 H31 109.470 3.000
CL5 C12 C3 H32 109.470 3.000
CL5 C12 C3 N4 111.600 3.000
CL5 H31 C3 H32 107.900 3.000
CL5 H31 C3 N4 109.470 3.000
CL5 H32 C3 N4 109.470 3.000
CL5 C3 N4 HN4 118.500 3.000
CL5 C3 N4 C5 120.000 3.000
CL5 HN4 N4 C5 118.500 3.000
CL5 N4 C5 H51 109.470 3.000
CL5 N4 C5 H52 109.470 3.000
CL5 N4 C5 C6 112.000 3.000
CL5 H51 C5 H52 107.900 3.000
CL5 H51 C5 C6 109.470 3.000
CL5 H52 C5 C6 109.470 3.000
CL5 C5 C6 H61 109.470 3.000
CL5 C5 C6 H62 109.470 3.000
CL5 C5 C6 C7 109.470 3.000
CL5 H61 C6 H62 107.900 3.000
CL5 H61 C6 C7 109.470 3.000
CL5 H62 C6 C7 109.470 3.000
CL5 C6 C7 H7 120.000 3.000
CL5 C6 C7 O8 120.500 3.000
CL5 H7 C7 O8 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
CL5 var_1 O14 C12 C3 N4 -178.995 20.000 3
CL5 var_2 C12 C3 N4 C5 179.691 20.000 3
CL5 var_3 C3 N4 C5 C6 -179.545 20.000 3
CL5 var_4 N4 C5 C6 C7 -178.982 20.000 3
CL5 var_5 C5 C6 C7 O8 1.993 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
CL5 plan-1 C7 0.020
CL5 plan-1 C6 0.020
CL5 plan-1 O8 0.020
CL5 plan-1 H7 0.020
CL5 plan-2 N4 0.020
CL5 plan-2 C5 0.020
CL5 plan-2 C3 0.020
CL5 plan-2 HN4 0.020
CL5 plan-3 C12 0.020
CL5 plan-3 C3 0.020
CL5 plan-3 O13 0.020
CL5 plan-3 O14 0.020
# ------------------------------------------------------
|
