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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
DI6 DI6 '3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]P' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DI6
#
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
DI6 O10 O OC -0.500 0.000 0.000 0.000
DI6 C8 C C 0.000 -1.170 -0.337 0.287
DI6 O9 O OC -0.500 -1.383 -1.081 1.270
DI6 C7 C CH2 0.000 -2.323 0.155 -0.551
DI6 H71 H H 0.000 -2.194 -0.185 -1.581
DI6 H72 H H 0.000 -2.349 1.246 -0.529
DI6 C6 C CH2 0.000 -3.633 -0.400 0.011
DI6 H61 H H 0.000 -3.759 -0.061 1.041
DI6 H62 H H 0.000 -3.605 -1.491 -0.010
DI6 C3 C CH1 0.000 -4.804 0.099 -0.839
DI6 H3 H H 0.000 -4.626 -0.111 -1.903
DI6 C2 C CR5 0.000 -6.103 -0.533 -0.381
DI6 O2 O O 0.000 -6.382 -1.712 -0.375
DI6 N4 N NR15 0.000 -5.024 1.539 -0.624
DI6 HN4 H H 0.000 -4.351 2.307 -0.823
DI6 C5 C CR5 0.000 -6.265 1.668 -0.121
DI6 O5 O O 0.000 -6.767 2.735 0.173
DI6 N1 N NR15 0.000 -6.884 0.490 0.020
DI6 HN1 H H 0.000 -7.849 0.378 0.392
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
DI6 O10 n/a C8 START
DI6 C8 O10 C7 .
DI6 O9 C8 . .
DI6 C7 C8 C6 .
DI6 H71 C7 . .
DI6 H72 C7 . .
DI6 C6 C7 C3 .
DI6 H61 C6 . .
DI6 H62 C6 . .
DI6 C3 C6 N4 .
DI6 H3 C3 . .
DI6 C2 C3 O2 .
DI6 O2 C2 . .
DI6 N4 C3 C5 .
DI6 HN4 N4 . .
DI6 C5 N4 N1 .
DI6 O5 C5 . .
DI6 N1 C5 HN1 .
DI6 HN1 N1 . END
DI6 N1 C2 . 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
DI6 N1 C2 single 1.340 0.020
DI6 N1 C5 single 1.340 0.020
DI6 HN1 N1 single 1.040 0.020
DI6 O2 C2 double 1.285 0.020
DI6 C2 C3 single 1.480 0.020
DI6 N4 C3 single 1.465 0.020
DI6 C3 C6 single 1.524 0.020
DI6 H3 C3 single 1.099 0.020
DI6 C5 N4 single 1.340 0.020
DI6 HN4 N4 single 1.040 0.020
DI6 O5 C5 double 1.285 0.020
DI6 C6 C7 single 1.524 0.020
DI6 H61 C6 single 1.092 0.020
DI6 H62 C6 single 1.092 0.020
DI6 C7 C8 single 1.510 0.020
DI6 H71 C7 single 1.092 0.020
DI6 H72 C7 single 1.092 0.020
DI6 O9 C8 deloc 1.250 0.020
DI6 C8 O10 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
DI6 O10 C8 O9 123.000 3.000
DI6 O10 C8 C7 118.500 3.000
DI6 O9 C8 C7 118.500 3.000
DI6 C8 C7 H71 109.470 3.000
DI6 C8 C7 H72 109.470 3.000
DI6 C8 C7 C6 109.470 3.000
DI6 H71 C7 H72 107.900 3.000
DI6 H71 C7 C6 109.470 3.000
DI6 H72 C7 C6 109.470 3.000
DI6 C7 C6 H61 109.470 3.000
DI6 C7 C6 H62 109.470 3.000
DI6 C7 C6 C3 111.000 3.000
DI6 H61 C6 H62 107.900 3.000
DI6 H61 C6 C3 109.470 3.000
DI6 H62 C6 C3 109.470 3.000
DI6 C6 C3 H3 108.340 3.000
DI6 C6 C3 C2 109.470 3.000
DI6 C6 C3 N4 109.500 3.000
DI6 H3 C3 C2 109.470 3.000
DI6 H3 C3 N4 109.500 3.000
DI6 C2 C3 N4 109.500 3.000
DI6 C3 C2 O2 108.000 3.000
DI6 C3 C2 N1 126.000 3.000
DI6 O2 C2 N1 108.000 3.000
DI6 C3 N4 HN4 108.000 3.000
DI6 C3 N4 C5 108.000 3.000
DI6 HN4 N4 C5 126.000 3.000
DI6 N4 C5 O5 108.000 3.000
DI6 N4 C5 N1 108.000 3.000
DI6 O5 C5 N1 108.000 3.000
DI6 C5 N1 HN1 126.000 3.000
DI6 C5 N1 C2 108.000 3.000
DI6 HN1 N1 C2 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
DI6 var_1 O10 C8 C7 C6 179.998 20.000 3
DI6 var_2 C8 C7 C6 C3 179.983 20.000 3
DI6 var_3 C7 C6 C3 N4 -70.803 20.000 3
DI6 var_4 C6 C3 C2 O2 -60.000 20.000 1
DI6 CONST_1 C6 C3 N4 C5 -120.000 0.000 0
DI6 CONST_2 C3 N4 C5 N1 0.000 0.000 0
DI6 CONST_3 N4 C5 N1 C2 0.000 0.000 0
DI6 CONST_4 C5 N1 C2 C3 0.000 0.000 0
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
DI6 chir_01 C3 C2 N4 C6 negativ
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
DI6 plan-1 N1 0.020
DI6 plan-1 C2 0.020
DI6 plan-1 C5 0.020
DI6 plan-1 HN1 0.020
DI6 plan-1 C3 0.020
DI6 plan-1 N4 0.020
DI6 plan-1 O2 0.020
DI6 plan-1 HN4 0.020
DI6 plan-1 O5 0.020
DI6 plan-2 C8 0.020
DI6 plan-2 C7 0.020
DI6 plan-2 O9 0.020
DI6 plan-2 O10 0.020
# ------------------------------------------------------
|
