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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
2SD 2SD '(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hy' non-polymer 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2SD
#
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
2SD OAE O OS 0.000 0.000 0.000 0.000
2SD SAI S ST 0.000 -1.099 -0.866 0.245
2SD OAM O OS 0.000 -1.625 -1.693 -0.784
2SD NAJ N NH2 0.000 -0.532 -1.934 1.377
2SD HNAA H H 0.000 0.235 -2.569 1.158
2SD HNAJ H H 0.000 -0.940 -1.973 2.309
2SD C1 C CH1 0.000 -2.434 0.024 1.093
2SD H1 H H 0.000 -2.015 0.609 1.923
2SD C2 C CH1 0.000 -3.128 0.964 0.103
2SD H2 H H 0.000 -3.511 0.384 -0.748
2SD O2 O OH1 0.000 -2.194 1.939 -0.364
2SD HO2 H H 0.000 -1.461 1.495 -0.810
2SD C3 C CH1 0.000 -4.292 1.666 0.810
2SD H3 H H 0.000 -3.904 2.287 1.629
2SD O3 O OH1 0.000 -4.990 2.491 -0.125
2SD HO3 H H 0.000 -4.387 3.157 -0.480
2SD O5 O O2 0.000 -3.383 -0.914 1.602
2SD C5 C CH1 0.000 -4.469 -0.318 2.314
2SD H5 H H 0.000 -4.077 0.263 3.160
2SD C6 C CH2 0.000 -5.402 -1.413 2.835
2SD H6 H H 0.000 -5.722 -2.045 2.003
2SD H6A H H 0.000 -6.278 -0.954 3.299
2SD O6 O OH1 0.000 -4.711 -2.208 3.800
2SD HO6 H H 0.000 -5.301 -2.900 4.129
2SD C4 C CH1 0.000 -5.246 0.610 1.374
2SD H4 H H 0.000 -6.055 1.104 1.930
2SD O4 O O2 0.000 -5.800 -0.155 0.301
2SD C7 C CH1 0.000 -7.112 -0.657 0.562
2SD H7 H H 0.000 -7.125 -1.160 1.539
2SD C8 C CH1 0.000 -7.505 -1.653 -0.531
2SD H8 H H 0.000 -8.497 -2.070 -0.309
2SD O8 O OH1 0.000 -6.543 -2.709 -0.583
2SD HO8 H H 0.000 -6.520 -3.164 0.270
2SD O11 O O2 0.000 -8.044 0.427 0.573
2SD C11 C CH1 0.000 -8.089 1.170 -0.648
2SD H11 H H 0.000 -7.093 1.579 -0.865
2SD C12 C CH2 0.000 -9.093 2.316 -0.510
2SD H12 H H 0.000 -10.063 1.915 -0.208
2SD H12A H H 0.000 -9.195 2.826 -1.470
2SD O12 O OH1 0.000 -8.630 3.240 0.476
2SD HO12 H H 0.000 -9.266 3.964 0.562
2SD C10 C CH1 0.000 -8.521 0.247 -1.789
2SD H10 H H 0.000 -8.515 0.805 -2.736
2SD O10 O OH1 0.000 -9.838 -0.245 -1.533
2SD HO10 H H 0.000 -10.107 -0.832 -2.253
2SD C9 C CH1 0.000 -7.544 -0.930 -1.881
2SD H9 H H 0.000 -6.541 -0.556 -2.128
2SD O9 O OH1 0.000 -7.981 -1.836 -2.896
2SD HO9 H H 0.000 -7.367 -2.581 -2.947
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
2SD OAE n/a SAI START
2SD SAI OAE C1 .
2SD OAM SAI . .
2SD NAJ SAI HNAJ .
2SD HNAA NAJ . .
2SD HNAJ NAJ . .
2SD C1 SAI O5 .
2SD H1 C1 . .
2SD C2 C1 C3 .
2SD H2 C2 . .
2SD O2 C2 HO2 .
2SD HO2 O2 . .
2SD C3 C2 O3 .
2SD H3 C3 . .
2SD O3 C3 HO3 .
2SD HO3 O3 . .
2SD O5 C1 C5 .
2SD C5 O5 C4 .
2SD H5 C5 . .
2SD C6 C5 O6 .
2SD H6 C6 . .
2SD H6A C6 . .
2SD O6 C6 HO6 .
2SD HO6 O6 . .
2SD C4 C5 O4 .
2SD H4 C4 . .
2SD O4 C4 C7 .
2SD C7 O4 O11 .
2SD H7 C7 . .
2SD C8 C7 O8 .
2SD H8 C8 . .
2SD O8 C8 HO8 .
2SD HO8 O8 . .
2SD O11 C7 C11 .
2SD C11 O11 C10 .
2SD H11 C11 . .
2SD C12 C11 O12 .
2SD H12 C12 . .
2SD H12A C12 . .
2SD O12 C12 HO12 .
2SD HO12 O12 . .
2SD C10 C11 C9 .
2SD H10 C10 . .
2SD O10 C10 HO10 .
2SD HO10 O10 . .
2SD C9 C10 O9 .
2SD H9 C9 . .
2SD O9 C9 HO9 .
2SD HO9 O9 . END
2SD C8 C9 . ADD
2SD C4 C3 . 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
2SD O8 C8 single 1.432 0.020
2SD C8 C9 single 1.524 0.020
2SD C8 C7 single 1.524 0.020
2SD O9 C9 single 1.432 0.020
2SD C9 C10 single 1.524 0.020
2SD O10 C10 single 1.432 0.020
2SD C10 C11 single 1.524 0.020
2SD C12 C11 single 1.524 0.020
2SD C11 O11 single 1.426 0.020
2SD O12 C12 single 1.432 0.020
2SD O11 C7 single 1.426 0.020
2SD C7 O4 single 1.426 0.020
2SD O4 C4 single 1.426 0.020
2SD C4 C3 single 1.524 0.020
2SD C4 C5 single 1.524 0.020
2SD O3 C3 single 1.432 0.020
2SD C3 C2 single 1.524 0.020
2SD O2 C2 single 1.432 0.020
2SD C2 C1 single 1.524 0.020
2SD C1 SAI single 1.665 0.020
2SD O5 C1 single 1.426 0.020
2SD OAM SAI double 1.436 0.020
2SD SAI OAE double 1.436 0.020
2SD NAJ SAI single 1.600 0.020
2SD C5 O5 single 1.426 0.020
2SD C6 C5 single 1.524 0.020
2SD O6 C6 single 1.432 0.020
2SD HO8 O8 single 0.967 0.020
2SD H8 C8 single 1.099 0.020
2SD H9 C9 single 1.099 0.020
2SD HO9 O9 single 0.967 0.020
2SD H10 C10 single 1.099 0.020
2SD HO10 O10 single 0.967 0.020
2SD H11 C11 single 1.099 0.020
2SD H12 C12 single 1.092 0.020
2SD H12A C12 single 1.092 0.020
2SD HO12 O12 single 0.967 0.020
2SD H7 C7 single 1.099 0.020
2SD H4 C4 single 1.099 0.020
2SD H3 C3 single 1.099 0.020
2SD HO3 O3 single 0.967 0.020
2SD H2 C2 single 1.099 0.020
2SD HO2 O2 single 0.967 0.020
2SD H1 C1 single 1.099 0.020
2SD HNAJ NAJ single 1.010 0.020
2SD HNAA NAJ single 1.010 0.020
2SD H5 C5 single 1.099 0.020
2SD H6 C6 single 1.092 0.020
2SD H6A C6 single 1.092 0.020
2SD 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
2SD OAE SAI OAM 109.500 3.000
2SD OAE SAI NAJ 109.500 3.000
2SD OAE SAI C1 109.500 3.000
2SD OAM SAI NAJ 109.500 3.000
2SD OAM SAI C1 109.500 3.000
2SD NAJ SAI C1 109.500 3.000
2SD SAI NAJ HNAA 120.000 3.000
2SD SAI NAJ HNAJ 120.000 3.000
2SD HNAA NAJ HNAJ 120.000 3.000
2SD SAI C1 H1 109.500 3.000
2SD SAI C1 C2 109.500 3.000
2SD SAI C1 O5 109.500 3.000
2SD H1 C1 C2 108.340 3.000
2SD H1 C1 O5 109.470 3.000
2SD C2 C1 O5 109.470 3.000
2SD C1 C2 H2 108.340 3.000
2SD C1 C2 O2 109.470 3.000
2SD C1 C2 C3 111.000 3.000
2SD H2 C2 O2 109.470 3.000
2SD H2 C2 C3 108.340 3.000
2SD O2 C2 C3 109.470 3.000
2SD C2 O2 HO2 109.470 3.000
2SD C2 C3 H3 108.340 3.000
2SD C2 C3 O3 109.470 3.000
2SD C2 C3 C4 111.000 3.000
2SD H3 C3 O3 109.470 3.000
2SD H3 C3 C4 108.340 3.000
2SD O3 C3 C4 109.470 3.000
2SD C3 O3 HO3 109.470 3.000
2SD C1 O5 C5 111.800 3.000
2SD O5 C5 H5 109.470 3.000
2SD O5 C5 C6 109.470 3.000
2SD O5 C5 C4 109.470 3.000
2SD H5 C5 C6 108.340 3.000
2SD H5 C5 C4 108.340 3.000
2SD C6 C5 C4 111.000 3.000
2SD C5 C6 H6 109.470 3.000
2SD C5 C6 H6A 109.470 3.000
2SD C5 C6 O6 109.470 3.000
2SD H6 C6 H6A 107.900 3.000
2SD H6 C6 O6 109.470 3.000
2SD H6A C6 O6 109.470 3.000
2SD C6 O6 HO6 109.470 3.000
2SD C5 C4 H4 108.340 3.000
2SD C5 C4 O4 109.470 3.000
2SD C5 C4 C3 111.000 3.000
2SD H4 C4 O4 109.470 3.000
2SD H4 C4 C3 108.340 3.000
2SD O4 C4 C3 109.470 3.000
2SD C4 O4 C7 111.800 3.000
2SD O4 C7 H7 109.470 3.000
2SD O4 C7 C8 109.470 3.000
2SD O4 C7 O11 109.470 3.000
2SD H7 C7 C8 108.340 3.000
2SD H7 C7 O11 109.470 3.000
2SD C8 C7 O11 109.470 3.000
2SD C7 C8 H8 108.340 3.000
2SD C7 C8 O8 109.470 3.000
2SD C7 C8 C9 111.000 3.000
2SD H8 C8 O8 109.470 3.000
2SD H8 C8 C9 108.340 3.000
2SD O8 C8 C9 109.470 3.000
2SD C8 O8 HO8 109.470 3.000
2SD C7 O11 C11 111.800 3.000
2SD O11 C11 H11 109.470 3.000
2SD O11 C11 C12 109.470 3.000
2SD O11 C11 C10 109.470 3.000
2SD H11 C11 C12 108.340 3.000
2SD H11 C11 C10 108.340 3.000
2SD C12 C11 C10 111.000 3.000
2SD C11 C12 H12 109.470 3.000
2SD C11 C12 H12A 109.470 3.000
2SD C11 C12 O12 109.470 3.000
2SD H12 C12 H12A 107.900 3.000
2SD H12 C12 O12 109.470 3.000
2SD H12A C12 O12 109.470 3.000
2SD C12 O12 HO12 109.470 3.000
2SD C11 C10 H10 108.340 3.000
2SD C11 C10 O10 109.470 3.000
2SD C11 C10 C9 111.000 3.000
2SD H10 C10 O10 109.470 3.000
2SD H10 C10 C9 108.340 3.000
2SD O10 C10 C9 109.470 3.000
2SD C10 O10 HO10 109.470 3.000
2SD C10 C9 H9 108.340 3.000
2SD C10 C9 O9 109.470 3.000
2SD C10 C9 C8 111.000 3.000
2SD H9 C9 O9 109.470 3.000
2SD H9 C9 C8 108.340 3.000
2SD O9 C9 C8 109.470 3.000
2SD C9 O9 HO9 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
2SD var_1 OAE SAI NAJ HNAJ 116.035 20.000 1
2SD var_2 OAE SAI C1 O5 -166.688 20.000 1
2SD var_3 SAI C1 C2 C3 180.000 20.000 3
2SD var_4 C1 C2 O2 HO2 60.410 20.000 1
2SD var_5 C1 C2 C3 O3 180.000 20.000 3
2SD var_6 C2 C3 O3 HO3 -60.474 20.000 1
2SD var_7 SAI C1 O5 C5 180.000 20.000 1
2SD var_8 C1 O5 C5 C4 60.000 20.000 1
2SD var_9 O5 C5 C6 O6 65.065 20.000 3
2SD var_10 C5 C6 O6 HO6 179.978 20.000 1
2SD var_11 O5 C5 C4 O4 60.000 20.000 3
2SD var_12 C5 C4 C3 C2 60.000 20.000 3
2SD var_13 C5 C4 O4 C7 90.349 20.000 1
2SD var_14 C4 O4 C7 O11 70.022 20.000 1
2SD var_15 O4 C7 C8 O8 60.000 20.000 3
2SD var_16 C7 C8 C9 C10 -60.000 20.000 3
2SD var_17 C7 C8 O8 HO8 60.270 20.000 1
2SD var_18 O4 C7 O11 C11 60.000 20.000 1
2SD var_19 C7 O11 C11 C10 60.000 20.000 1
2SD var_20 O11 C11 C12 O12 65.051 20.000 3
2SD var_21 C11 C12 O12 HO12 -179.947 20.000 1
2SD var_22 O11 C11 C10 C9 -60.000 20.000 3
2SD var_23 C11 C10 O10 HO10 -179.667 20.000 1
2SD var_24 C11 C10 C9 O9 180.000 20.000 3
2SD var_25 C10 C9 O9 HO9 -179.535 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
2SD chir_01 C8 O8 C9 C7 positiv
2SD chir_02 C9 C8 O9 C10 negativ
2SD chir_03 C10 C9 O10 C11 negativ
2SD chir_04 C11 C10 C12 O11 negativ
2SD chir_05 C7 C8 O11 O4 positiv
2SD chir_06 C4 O4 C3 C5 positiv
2SD chir_07 C3 C4 O3 C2 positiv
2SD chir_08 C2 C3 O2 C1 negativ
2SD chir_09 C1 C2 SAI O5 positiv
2SD chir_10 SAI C1 OAM OAE negativ
2SD chir_11 C5 C4 O5 C6 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
2SD plan-1 NAJ 0.020
2SD plan-1 SAI 0.000
2SD plan-1 HNAJ 0.000
2SD plan-1 HNAA 0.000
# ------------------------------------------------------
|
