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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
CYY CYY '2-DEOXYSTREPTAMINE ' non-polymer 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CYY
#
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
CYY O6 O OH1 0.000 0.000 0.000 0.000
CYY HO6 H H 0.000 0.009 0.355 0.899
CYY C6 C CH1 0.000 -1.230 0.349 -0.637
CYY H6 H H 0.000 -1.325 1.444 -0.675
CYY C1 C CH1 0.000 -1.245 -0.212 -2.059
CYY H1 H H 0.000 -1.150 -1.306 -2.022
CYY N1 N NH2 0.000 -0.121 0.351 -2.820
CYY HN12 H H 0.000 0.516 1.006 -2.381
CYY HN11 H H 0.000 0.024 0.089 -3.788
CYY C5 C CH1 0.000 -2.400 -0.237 0.155
CYY H5 H H 0.000 -2.305 -1.331 0.193
CYY O5 O OH1 0.000 -2.386 0.288 1.484
CYY HO5 H H 0.000 -1.554 0.051 1.915
CYY C4 C CH1 0.000 -3.716 0.137 -0.527
CYY H4 H H 0.000 -3.811 1.232 -0.564
CYY O4 O OH1 0.000 -4.809 -0.410 0.213
CYY HO4 H H 0.000 -4.798 -0.055 1.112
CYY C3 C CH1 0.000 -3.731 -0.423 -1.949
CYY H3 H H 0.000 -3.636 -1.518 -1.912
CYY N3 N NH2 0.000 -4.996 -0.064 -2.605
CYY HN32 H H 0.000 -5.694 0.477 -2.108
CYY HN31 H H 0.000 -5.179 -0.355 -3.558
CYY C2 C CH2 0.000 -2.561 0.163 -2.741
CYY H22 H H 0.000 -2.657 1.250 -2.779
CYY H21 H H 0.000 -2.573 -0.238 -3.757
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
CYY O6 n/a C6 START
CYY HO6 O6 . .
CYY C6 O6 C5 .
CYY H6 C6 . .
CYY C1 C6 N1 .
CYY H1 C1 . .
CYY N1 C1 HN11 .
CYY HN12 N1 . .
CYY HN11 N1 . .
CYY C5 C6 C4 .
CYY H5 C5 . .
CYY O5 C5 HO5 .
CYY HO5 O5 . .
CYY C4 C5 C3 .
CYY H4 C4 . .
CYY O4 C4 HO4 .
CYY HO4 O4 . .
CYY C3 C4 C2 .
CYY H3 C3 . .
CYY N3 C3 HN31 .
CYY HN32 N3 . .
CYY HN31 N3 . .
CYY C2 C3 H21 .
CYY H22 C2 . .
CYY H21 C2 . END
CYY C1 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
CYY C1 C2 single 1.524 0.020
CYY C1 C6 single 1.524 0.020
CYY N1 C1 single 1.450 0.020
CYY H1 C1 single 1.099 0.020
CYY C2 C3 single 1.524 0.020
CYY H21 C2 single 1.092 0.020
CYY H22 C2 single 1.092 0.020
CYY C3 C4 single 1.524 0.020
CYY N3 C3 single 1.450 0.020
CYY H3 C3 single 1.099 0.020
CYY C4 C5 single 1.524 0.020
CYY O4 C4 single 1.432 0.020
CYY H4 C4 single 1.099 0.020
CYY C5 C6 single 1.524 0.020
CYY O5 C5 single 1.432 0.020
CYY H5 C5 single 1.099 0.020
CYY C6 O6 single 1.432 0.020
CYY H6 C6 single 1.099 0.020
CYY HN11 N1 single 1.010 0.020
CYY HN12 N1 single 1.010 0.020
CYY HN31 N3 single 1.010 0.020
CYY HN32 N3 single 1.010 0.020
CYY HO4 O4 single 0.967 0.020
CYY HO5 O5 single 0.967 0.020
CYY HO6 O6 single 0.967 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
CYY HO6 O6 C6 109.470 3.000
CYY O6 C6 H6 109.470 3.000
CYY O6 C6 C1 109.470 3.000
CYY O6 C6 C5 109.470 3.000
CYY H6 C6 C1 108.340 3.000
CYY H6 C6 C5 108.340 3.000
CYY C1 C6 C5 111.000 3.000
CYY C6 C1 H1 108.340 3.000
CYY C6 C1 N1 109.470 3.000
CYY C6 C1 C2 111.000 3.000
CYY H1 C1 N1 109.470 3.000
CYY H1 C1 C2 108.340 3.000
CYY N1 C1 C2 109.470 3.000
CYY C1 N1 HN12 120.000 3.000
CYY C1 N1 HN11 120.000 3.000
CYY HN12 N1 HN11 120.000 3.000
CYY C6 C5 H5 108.340 3.000
CYY C6 C5 O5 109.470 3.000
CYY C6 C5 C4 111.000 3.000
CYY H5 C5 O5 109.470 3.000
CYY H5 C5 C4 108.340 3.000
CYY O5 C5 C4 109.470 3.000
CYY C5 O5 HO5 109.470 3.000
CYY C5 C4 H4 108.340 3.000
CYY C5 C4 O4 109.470 3.000
CYY C5 C4 C3 111.000 3.000
CYY H4 C4 O4 109.470 3.000
CYY H4 C4 C3 108.340 3.000
CYY O4 C4 C3 109.470 3.000
CYY C4 O4 HO4 109.470 3.000
CYY C4 C3 H3 108.340 3.000
CYY C4 C3 N3 109.470 3.000
CYY C4 C3 C2 111.000 3.000
CYY H3 C3 N3 109.470 3.000
CYY H3 C3 C2 108.340 3.000
CYY N3 C3 C2 109.470 3.000
CYY C3 N3 HN32 120.000 3.000
CYY C3 N3 HN31 120.000 3.000
CYY HN32 N3 HN31 120.000 3.000
CYY C3 C2 H22 109.470 3.000
CYY C3 C2 H21 109.470 3.000
CYY C3 C2 C1 111.000 3.000
CYY H22 C2 H21 107.900 3.000
CYY H22 C2 C1 109.470 3.000
CYY H21 C2 C1 109.470 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
CYY var_1 HO6 O6 C6 C5 -59.936 20.000 1
CYY var_2 O6 C6 C1 N1 -60.000 20.000 3
CYY var_3 C6 C1 C2 C3 -60.000 20.000 3
CYY var_4 C6 C1 N1 HN11 -179.947 20.000 1
CYY var_5 O6 C6 C5 C4 180.000 20.000 3
CYY var_6 C6 C5 O5 HO5 -59.944 20.000 1
CYY var_7 C6 C5 C4 C3 60.000 20.000 3
CYY var_8 C5 C4 O4 HO4 59.960 20.000 1
CYY var_9 C5 C4 C3 C2 -60.000 20.000 3
CYY var_10 C4 C3 N3 HN31 -179.996 20.000 1
CYY var_11 C4 C3 C2 C1 60.000 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
CYY chir_01 C1 C2 C6 N1 positiv
CYY chir_02 C3 C2 C4 N3 negativ
CYY chir_03 C4 C3 C5 O4 positiv
CYY chir_04 C5 C4 C6 O5 negativ
CYY chir_05 C6 C1 C5 O6 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
CYY plan-1 N1 0.020
CYY plan-1 C1 0.020
CYY plan-1 HN11 0.020
CYY plan-1 HN12 0.020
CYY plan-2 N3 0.020
CYY plan-2 C3 0.020
CYY plan-2 HN31 0.020
CYY plan-2 HN32 0.020
# ------------------------------------------------------
|
