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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
SNG SNG 'METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SEL' non-polymer 33 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SNG
#
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
SNG O7 O O 0.000 0.000 0.000 0.000
SNG C7 C C 0.000 -0.427 0.036 -1.194
SNG C8 C CH3 0.000 -0.912 1.321 -1.805
SNG H8C3 H H 0.000 -0.808 2.108 -1.103
SNG H8C2 H H 0.000 -0.340 1.541 -2.668
SNG H8C1 H H 0.000 -1.932 1.223 -2.075
SNG N2 N NH1 0.000 -0.570 -1.037 -1.953
SNG HA H H 0.000 -0.240 -1.920 -1.589
SNG C2 C CH1 0.000 -1.183 -1.032 -3.302
SNG H2 H H 0.000 -1.549 -0.023 -3.537
SNG C3 C CH1 0.000 -2.367 -2.026 -3.294
SNG H3 H H 0.000 -2.011 -2.998 -2.925
SNG O3 O OH1 0.000 -3.395 -1.534 -2.397
SNG HB H H 0.000 -4.145 -2.147 -2.393
SNG C4 C CH1 0.000 -2.955 -2.216 -4.700
SNG H4 H H 0.000 -3.433 -1.285 -5.034
SNG O4 O OH1 0.000 -3.919 -3.264 -4.650
SNG HC H H 0.000 -4.728 -2.936 -4.236
SNG C5 C CH1 0.000 -1.826 -2.602 -5.671
SNG H5 H H 0.000 -1.364 -3.545 -5.346
SNG C6 C CH2 0.000 -2.351 -2.749 -7.120
SNG H6C1 H H 0.000 -3.150 -3.493 -7.147
SNG H6C2 H H 0.000 -1.537 -3.066 -7.775
SNG O6 O OH1 0.000 -2.848 -1.511 -7.554
SNG H6 H H 0.000 -3.791 -1.595 -7.737
SNG O5 O O2 0.000 -0.850 -1.549 -5.639
SNG C1 C CH1 0.000 -0.150 -1.462 -4.354
SNG H1 H H 0.000 0.248 -2.452 -4.089
SNG SE SE SE 0.000 1.253 -0.246 -4.471
SNG CM C CH3 0.000 0.332 1.260 -4.852
SNG HMC3 H H 0.000 0.474 1.935 -4.061
SNG HMC2 H H 0.000 0.708 1.651 -5.750
SNG HMC1 H H 0.000 -0.681 1.004 -4.950
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
SNG O7 n/a C7 START
SNG C7 O7 N2 .
SNG C8 C7 H8C1 .
SNG H8C3 C8 . .
SNG H8C2 C8 . .
SNG H8C1 C8 . .
SNG N2 C7 C2 .
SNG HA N2 . .
SNG C2 N2 C3 .
SNG H2 C2 . .
SNG C3 C2 C4 .
SNG H3 C3 . .
SNG O3 C3 HB .
SNG HB O3 . .
SNG C4 C3 C5 .
SNG H4 C4 . .
SNG O4 C4 HC .
SNG HC O4 . .
SNG C5 C4 O5 .
SNG H5 C5 . .
SNG C6 C5 O6 .
SNG H6C1 C6 . .
SNG H6C2 C6 . .
SNG O6 C6 H6 .
SNG H6 O6 . .
SNG O5 C5 C1 .
SNG C1 O5 SE .
SNG H1 C1 . .
SNG SE C1 CM .
SNG CM SE HMC1 .
SNG HMC3 CM . .
SNG HMC2 CM . .
SNG HMC1 CM . END
SNG 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
SNG C1 C2 single 1.524 0.020
SNG C1 O5 single 1.426 0.020
SNG SE C1 single 1.970 0.020
SNG H1 C1 single 1.099 0.020
SNG C3 C2 single 1.524 0.020
SNG C2 N2 single 1.450 0.020
SNG H2 C2 single 1.099 0.020
SNG C4 C3 single 1.524 0.020
SNG O3 C3 single 1.432 0.020
SNG H3 C3 single 1.099 0.020
SNG C5 C4 single 1.524 0.020
SNG O4 C4 single 1.432 0.020
SNG H4 C4 single 1.099 0.020
SNG C6 C5 single 1.524 0.020
SNG O5 C5 single 1.426 0.020
SNG H5 C5 single 1.099 0.020
SNG O6 C6 single 1.432 0.020
SNG H6C1 C6 single 1.092 0.020
SNG H6C2 C6 single 1.092 0.020
SNG C8 C7 single 1.500 0.020
SNG N2 C7 single 1.330 0.020
SNG C7 O7 double 1.220 0.020
SNG H8C1 C8 single 1.059 0.020
SNG H8C2 C8 single 1.059 0.020
SNG H8C3 C8 single 1.059 0.020
SNG CM SE single 1.970 0.020
SNG HMC1 CM single 1.059 0.020
SNG HMC2 CM single 1.059 0.020
SNG HMC3 CM single 1.059 0.020
SNG HA N2 single 1.010 0.020
SNG HB O3 single 0.967 0.020
SNG HC O4 single 0.967 0.020
SNG H6 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
SNG O7 C7 C8 123.000 3.000
SNG O7 C7 N2 123.000 3.000
SNG C8 C7 N2 116.500 3.000
SNG C7 C8 H8C3 109.470 3.000
SNG C7 C8 H8C2 109.470 3.000
SNG C7 C8 H8C1 109.470 3.000
SNG H8C3 C8 H8C2 109.470 3.000
SNG H8C3 C8 H8C1 109.470 3.000
SNG H8C2 C8 H8C1 109.470 3.000
SNG C7 N2 HA 120.000 3.000
SNG C7 N2 C2 121.500 3.000
SNG HA N2 C2 118.500 3.000
SNG N2 C2 H2 108.550 3.000
SNG N2 C2 C3 110.000 3.000
SNG N2 C2 C1 110.000 3.000
SNG H2 C2 C3 108.340 3.000
SNG H2 C2 C1 108.340 3.000
SNG C3 C2 C1 111.000 3.000
SNG C2 C3 H3 108.340 3.000
SNG C2 C3 O3 109.470 3.000
SNG C2 C3 C4 111.000 3.000
SNG H3 C3 O3 109.470 3.000
SNG H3 C3 C4 108.340 3.000
SNG O3 C3 C4 109.470 3.000
SNG C3 O3 HB 109.470 3.000
SNG C3 C4 H4 108.340 3.000
SNG C3 C4 O4 109.470 3.000
SNG C3 C4 C5 111.000 3.000
SNG H4 C4 O4 109.470 3.000
SNG H4 C4 C5 108.340 3.000
SNG O4 C4 C5 109.470 3.000
SNG C4 O4 HC 109.470 3.000
SNG C4 C5 H5 108.340 3.000
SNG C4 C5 C6 111.000 3.000
SNG C4 C5 O5 109.470 3.000
SNG H5 C5 C6 108.340 3.000
SNG H5 C5 O5 109.470 3.000
SNG C6 C5 O5 109.470 3.000
SNG C5 C6 H6C1 109.470 3.000
SNG C5 C6 H6C2 109.470 3.000
SNG C5 C6 O6 109.470 3.000
SNG H6C1 C6 H6C2 107.900 3.000
SNG H6C1 C6 O6 109.470 3.000
SNG H6C2 C6 O6 109.470 3.000
SNG C6 O6 H6 109.470 3.000
SNG C5 O5 C1 111.800 3.000
SNG O5 C1 H1 109.470 3.000
SNG O5 C1 SE 109.500 3.000
SNG O5 C1 C2 109.470 3.000
SNG H1 C1 SE 109.500 3.000
SNG H1 C1 C2 108.340 3.000
SNG SE C1 C2 109.500 3.000
SNG C1 SE CM 98.000 3.000
SNG SE CM HMC3 109.500 3.000
SNG SE CM HMC2 109.500 3.000
SNG SE CM HMC1 109.500 3.000
SNG HMC3 CM HMC2 109.470 3.000
SNG HMC3 CM HMC1 109.470 3.000
SNG HMC2 CM HMC1 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
SNG var_1 O7 C7 C8 H8C1 -118.788 20.000 1
SNG CONST_1 O7 C7 N2 C2 180.000 0.000 0
SNG var_2 C7 N2 C2 C3 -122.930 20.000 3
SNG var_3 N2 C2 C3 C4 180.000 20.000 3
SNG var_4 C2 C3 O3 HB 179.437 20.000 1
SNG var_5 C2 C3 C4 C5 60.000 20.000 3
SNG var_6 C3 C4 O4 HC 75.821 20.000 1
SNG var_7 C3 C4 C5 O5 -60.000 20.000 3
SNG var_8 C4 C5 C6 O6 62.624 20.000 3
SNG var_9 C5 C6 O6 H6 -117.396 20.000 1
SNG var_10 C4 C5 O5 C1 60.000 20.000 1
SNG var_11 C5 O5 C1 SE 180.000 20.000 1
SNG var_12 O5 C1 C2 N2 180.000 20.000 3
SNG var_13 O5 C1 SE CM 61.696 20.000 1
SNG var_14 C1 SE CM HMC1 -3.307 20.000 1
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
SNG chir_01 C1 C2 O5 SE negativ
SNG chir_02 C2 C1 C3 N2 negativ
SNG chir_03 C3 C2 C4 O3 positiv
SNG chir_04 C4 C3 C5 O4 negativ
SNG chir_05 C5 C4 C6 O5 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
SNG plan-1 C7 0.020
SNG plan-1 C8 0.020
SNG plan-1 N2 0.020
SNG plan-1 O7 0.020
SNG plan-1 HA 0.020
SNG plan-2 N2 0.020
SNG plan-2 C2 0.020
SNG plan-2 C7 0.020
SNG plan-2 HA 0.020
# ------------------------------------------------------
|
