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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
DSD DSD '7-(CARBOXYAMINO)-8-AMINO-NONANOIC AC' non-polymer 35 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSD
#
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
DSD O O O 0.000 0.000 0.000 0.000
DSD C C C 0.000 -0.774 -0.903 0.243
DSD OXT O OH1 0.000 -0.658 -1.600 1.390
DSD HXT H H 0.000 0.087 -1.258 1.905
DSD N7 N NH1 0.000 -1.751 -1.210 -0.635
DSD HN7 H H 0.000 -2.394 -1.962 -0.432
DSD C7 C CH1 0.000 -1.878 -0.452 -1.881
DSD H7 H H 0.000 -1.522 0.575 -1.723
DSD C8 C CH1 0.000 -1.039 -1.120 -2.972
DSD H8 H H 0.000 -1.395 -2.148 -3.130
DSD N8 N NH2 0.000 -1.167 -0.362 -4.222
DSD HN82 H H 0.000 -1.539 -0.805 -5.054
DSD HN81 H H 0.000 -0.884 0.611 -4.262
DSD C9 C CH3 0.000 0.429 -1.152 -2.540
DSD H93 H H 0.000 0.774 -0.162 -2.386
DSD H92 H H 0.000 0.521 -1.701 -1.639
DSD H91 H H 0.000 1.010 -1.614 -3.296
DSD C6 C CH2 0.000 -3.345 -0.422 -2.312
DSD H61 H H 0.000 -3.698 -1.443 -2.470
DSD H62 H H 0.000 -3.438 0.142 -3.242
DSD C5 C CH2 0.000 -4.183 0.245 -1.222
DSD H51 H H 0.000 -3.827 1.266 -1.064
DSD H52 H H 0.000 -4.087 -0.320 -0.293
DSD C4 C CH2 0.000 -5.651 0.277 -1.652
DSD H41 H H 0.000 -6.004 -0.744 -1.811
DSD H42 H H 0.000 -5.744 0.842 -2.582
DSD C3 C CH2 0.000 -6.490 0.945 -0.561
DSD H31 H H 0.000 -6.134 1.965 -0.403
DSD H32 H H 0.000 -6.394 0.379 0.368
DSD C2 C CH2 0.000 -7.958 0.975 -0.993
DSD H21 H H 0.000 -8.311 -0.046 -1.151
DSD H22 H H 0.000 -8.051 1.540 -1.923
DSD C1 C C 0.000 -8.784 1.633 0.081
DSD O1 O OC -0.500 -8.234 2.052 1.124
DSD O2 O OC -0.500 -10.019 1.762 -0.070
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
DSD O n/a C START
DSD C O N7 .
DSD OXT C HXT .
DSD HXT OXT . .
DSD N7 C C7 .
DSD HN7 N7 . .
DSD C7 N7 C6 .
DSD H7 C7 . .
DSD C8 C7 C9 .
DSD H8 C8 . .
DSD N8 C8 HN81 .
DSD HN82 N8 . .
DSD HN81 N8 . .
DSD C9 C8 H91 .
DSD H93 C9 . .
DSD H92 C9 . .
DSD H91 C9 . .
DSD C6 C7 C5 .
DSD H61 C6 . .
DSD H62 C6 . .
DSD C5 C6 C4 .
DSD H51 C5 . .
DSD H52 C5 . .
DSD C4 C5 C3 .
DSD H41 C4 . .
DSD H42 C4 . .
DSD C3 C4 C2 .
DSD H31 C3 . .
DSD H32 C3 . .
DSD C2 C3 C1 .
DSD H21 C2 . .
DSD H22 C2 . .
DSD C1 C2 O2 .
DSD O1 C1 . .
DSD O2 C1 . 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
DSD O1 C1 deloc 1.250 0.020
DSD O2 C1 deloc 1.250 0.020
DSD C1 C2 single 1.510 0.020
DSD C2 C3 single 1.524 0.020
DSD H21 C2 single 1.092 0.020
DSD H22 C2 single 1.092 0.020
DSD C3 C4 single 1.524 0.020
DSD H31 C3 single 1.092 0.020
DSD H32 C3 single 1.092 0.020
DSD C4 C5 single 1.524 0.020
DSD H41 C4 single 1.092 0.020
DSD H42 C4 single 1.092 0.020
DSD C5 C6 single 1.524 0.020
DSD H51 C5 single 1.092 0.020
DSD H52 C5 single 1.092 0.020
DSD C6 C7 single 1.524 0.020
DSD H61 C6 single 1.092 0.020
DSD H62 C6 single 1.092 0.020
DSD C8 C7 single 1.524 0.020
DSD C7 N7 single 1.450 0.020
DSD H7 C7 single 1.099 0.020
DSD C9 C8 single 1.524 0.020
DSD N8 C8 single 1.450 0.020
DSD H8 C8 single 1.099 0.020
DSD H91 C9 single 1.059 0.020
DSD H92 C9 single 1.059 0.020
DSD H93 C9 single 1.059 0.020
DSD N7 C single 1.330 0.020
DSD HN7 N7 single 1.010 0.020
DSD C O double 1.220 0.020
DSD OXT C single 1.330 0.020
DSD HXT OXT single 0.967 0.020
DSD HN81 N8 single 1.010 0.020
DSD HN82 N8 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
DSD O C OXT 119.000 3.000
DSD O C N7 123.000 3.000
DSD OXT C N7 120.000 3.000
DSD C OXT HXT 109.470 3.000
DSD C N7 HN7 120.000 3.000
DSD C N7 C7 121.500 3.000
DSD HN7 N7 C7 118.500 3.000
DSD N7 C7 H7 108.550 3.000
DSD N7 C7 C8 110.000 3.000
DSD N7 C7 C6 110.000 3.000
DSD H7 C7 C8 108.340 3.000
DSD H7 C7 C6 108.340 3.000
DSD C8 C7 C6 111.000 3.000
DSD C7 C8 H8 108.340 3.000
DSD C7 C8 N8 109.470 3.000
DSD C7 C8 C9 111.000 3.000
DSD H8 C8 N8 109.470 3.000
DSD H8 C8 C9 108.340 3.000
DSD N8 C8 C9 109.470 3.000
DSD C8 N8 HN82 120.000 3.000
DSD C8 N8 HN81 120.000 3.000
DSD HN82 N8 HN81 120.000 3.000
DSD C8 C9 H93 109.470 3.000
DSD C8 C9 H92 109.470 3.000
DSD C8 C9 H91 109.470 3.000
DSD H93 C9 H92 109.470 3.000
DSD H93 C9 H91 109.470 3.000
DSD H92 C9 H91 109.470 3.000
DSD C7 C6 H61 109.470 3.000
DSD C7 C6 H62 109.470 3.000
DSD C7 C6 C5 111.000 3.000
DSD H61 C6 H62 107.900 3.000
DSD H61 C6 C5 109.470 3.000
DSD H62 C6 C5 109.470 3.000
DSD C6 C5 H51 109.470 3.000
DSD C6 C5 H52 109.470 3.000
DSD C6 C5 C4 111.000 3.000
DSD H51 C5 H52 107.900 3.000
DSD H51 C5 C4 109.470 3.000
DSD H52 C5 C4 109.470 3.000
DSD C5 C4 H41 109.470 3.000
DSD C5 C4 H42 109.470 3.000
DSD C5 C4 C3 111.000 3.000
DSD H41 C4 H42 107.900 3.000
DSD H41 C4 C3 109.470 3.000
DSD H42 C4 C3 109.470 3.000
DSD C4 C3 H31 109.470 3.000
DSD C4 C3 H32 109.470 3.000
DSD C4 C3 C2 111.000 3.000
DSD H31 C3 H32 107.900 3.000
DSD H31 C3 C2 109.470 3.000
DSD H32 C3 C2 109.470 3.000
DSD C3 C2 H21 109.470 3.000
DSD C3 C2 H22 109.470 3.000
DSD C3 C2 C1 109.470 3.000
DSD H21 C2 H22 107.900 3.000
DSD H21 C2 C1 109.470 3.000
DSD H22 C2 C1 109.470 3.000
DSD C2 C1 O1 118.500 3.000
DSD C2 C1 O2 118.500 3.000
DSD O1 C1 O2 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
DSD var_1 O C OXT HXT -0.019 20.000 1
DSD CONST_1 O C N7 C7 0.000 0.000 0
DSD var_2 C N7 C7 C6 -149.983 20.000 3
DSD var_3 N7 C7 C8 C9 -59.892 20.000 3
DSD var_4 C7 C8 N8 HN81 60.045 20.000 1
DSD var_5 C7 C8 C9 H91 -179.999 20.000 3
DSD var_6 N7 C7 C6 C5 59.968 20.000 3
DSD var_7 C7 C6 C5 C4 179.963 20.000 3
DSD var_8 C6 C5 C4 C3 179.984 20.000 3
DSD var_9 C5 C4 C3 C2 -179.982 20.000 3
DSD var_10 C4 C3 C2 C1 -179.981 20.000 3
DSD var_11 C3 C2 C1 O2 -179.999 20.000 3
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
DSD chir_01 C7 C6 C8 N7 positiv
DSD chir_02 C8 C7 C9 N8 positiv
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
DSD plan-1 C1 0.020
DSD plan-1 O1 0.020
DSD plan-1 O2 0.020
DSD plan-1 C2 0.020
DSD plan-2 N7 0.020
DSD plan-2 C7 0.020
DSD plan-2 C 0.020
DSD plan-2 HN7 0.020
DSD plan-3 C 0.020
DSD plan-3 N7 0.020
DSD plan-3 O 0.020
DSD plan-3 OXT 0.020
DSD plan-3 HN7 0.020
DSD plan-4 N8 0.020
DSD plan-4 C8 0.020
DSD plan-4 HN81 0.020
DSD plan-4 HN82 0.020
# ------------------------------------------------------
|
