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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
SLB SLB '5-N-ACETYL-BETA-D-NEURAMINIC ACID ' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SLB
#
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
SLB O10 O O 0.000 0.000 0.000 0.000
SLB C10 C C 0.000 -0.345 -0.992 -0.605
SLB C11 C CH3 0.000 0.689 -1.960 -1.119
SLB H113 H H 0.000 0.529 -2.913 -0.687
SLB H112 H H 0.000 0.612 -2.034 -2.174
SLB H111 H H 0.000 1.657 -1.614 -0.861
SLB N5 N NH1 0.000 -1.655 -1.229 -0.818
SLB HN5 H H 0.000 -1.943 -2.055 -1.322
SLB C5 C CH1 0.000 -2.660 -0.289 -0.319
SLB H5 H H 0.000 -2.237 0.725 -0.298
SLB C4 C CH1 0.000 -3.085 -0.696 1.096
SLB H4 H H 0.000 -3.408 -1.747 1.096
SLB O4 O OH1 0.000 -1.984 -0.534 1.992
SLB HO4 H H 0.000 -2.255 -0.790 2.884
SLB C3 C CH2 0.000 -4.248 0.199 1.536
SLB H32 H H 0.000 -3.900 1.229 1.640
SLB H31 H H 0.000 -4.638 -0.150 2.495
SLB C6 C CH1 0.000 -3.885 -0.315 -1.235
SLB H6 H H 0.000 -4.318 -1.325 -1.237
SLB O6 O O2 0.000 -4.858 0.616 -0.768
SLB C2 C CT 0.000 -5.353 0.136 0.481
SLB O2 O OH1 0.000 -5.788 -1.217 0.329
SLB HO2 H H 0.000 -6.486 -1.258 -0.338
SLB C1 C C 0.000 -6.515 0.988 0.919
SLB O1B O OC -0.500 -7.107 0.737 1.992
SLB O1A O OC -0.500 -6.889 1.949 0.210
SLB C7 C CH1 0.000 -3.465 0.060 -2.658
SLB H7 H H 0.000 -2.715 -0.657 -3.019
SLB O7 O OH1 0.000 -2.906 1.375 -2.659
SLB HO7 H H 0.000 -3.566 2.005 -2.340
SLB C8 C CH1 0.000 -4.688 0.026 -3.577
SLB H8 H H 0.000 -5.438 0.744 -3.215
SLB O8 O OH1 0.000 -5.247 -1.288 -3.575
SLB HO8 H H 0.000 -4.586 -1.918 -3.894
SLB C9 C CH2 0.000 -4.268 0.400 -4.999
SLB H91 H H 0.000 -3.522 -0.312 -5.357
SLB H92 H H 0.000 -3.839 1.405 -5.000
SLB O9 O OH1 0.000 -5.411 0.368 -5.857
SLB HO9 H H 0.000 -5.145 0.606 -6.756
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
SLB O10 n/a C10 START
SLB C10 O10 N5 .
SLB C11 C10 H111 .
SLB H113 C11 . .
SLB H112 C11 . .
SLB H111 C11 . .
SLB N5 C10 C5 .
SLB HN5 N5 . .
SLB C5 N5 C6 .
SLB H5 C5 . .
SLB C4 C5 C3 .
SLB H4 C4 . .
SLB O4 C4 HO4 .
SLB HO4 O4 . .
SLB C3 C4 H31 .
SLB H32 C3 . .
SLB H31 C3 . .
SLB C6 C5 C7 .
SLB H6 C6 . .
SLB O6 C6 C2 .
SLB C2 O6 C1 .
SLB O2 C2 HO2 .
SLB HO2 O2 . .
SLB C1 C2 O1A .
SLB O1B C1 . .
SLB O1A C1 . .
SLB C7 C6 C8 .
SLB H7 C7 . .
SLB O7 C7 HO7 .
SLB HO7 O7 . .
SLB C8 C7 C9 .
SLB H8 C8 . .
SLB O8 C8 HO8 .
SLB HO8 O8 . .
SLB C9 C8 O9 .
SLB H91 C9 . .
SLB H92 C9 . .
SLB O9 C9 HO9 .
SLB HO9 O9 . END
SLB C2 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
SLB C1 C2 single 1.507 0.020
SLB O1A C1 deloc 1.250 0.020
SLB O1B C1 deloc 1.250 0.020
SLB C2 C3 single 1.524 0.020
SLB O2 C2 single 1.432 0.020
SLB C2 O6 single 1.426 0.020
SLB C3 C4 single 1.524 0.020
SLB H31 C3 single 1.092 0.020
SLB H32 C3 single 1.092 0.020
SLB C4 C5 single 1.524 0.020
SLB O4 C4 single 1.432 0.020
SLB H4 C4 single 1.099 0.020
SLB C6 C5 single 1.524 0.020
SLB C5 N5 single 1.450 0.020
SLB H5 C5 single 1.099 0.020
SLB C7 C6 single 1.524 0.020
SLB O6 C6 single 1.426 0.020
SLB H6 C6 single 1.099 0.020
SLB C8 C7 single 1.524 0.020
SLB O7 C7 single 1.432 0.020
SLB H7 C7 single 1.099 0.020
SLB C9 C8 single 1.524 0.020
SLB O8 C8 single 1.432 0.020
SLB H8 C8 single 1.099 0.020
SLB O9 C9 single 1.432 0.020
SLB H91 C9 single 1.092 0.020
SLB H92 C9 single 1.092 0.020
SLB C11 C10 single 1.500 0.020
SLB N5 C10 single 1.330 0.020
SLB C10 O10 double 1.220 0.020
SLB H111 C11 single 1.059 0.020
SLB H112 C11 single 1.059 0.020
SLB H113 C11 single 1.059 0.020
SLB HN5 N5 single 1.010 0.020
SLB HO2 O2 single 0.967 0.020
SLB HO4 O4 single 0.967 0.020
SLB HO7 O7 single 0.967 0.020
SLB HO8 O8 single 0.967 0.020
SLB HO9 O9 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
SLB O10 C10 C11 123.000 3.000
SLB O10 C10 N5 123.000 3.000
SLB C11 C10 N5 116.500 3.000
SLB C10 C11 H113 109.470 3.000
SLB C10 C11 H112 109.470 3.000
SLB C10 C11 H111 109.470 3.000
SLB H113 C11 H112 109.470 3.000
SLB H113 C11 H111 109.470 3.000
SLB H112 C11 H111 109.470 3.000
SLB C10 N5 HN5 120.000 3.000
SLB C10 N5 C5 121.500 3.000
SLB HN5 N5 C5 118.500 3.000
SLB N5 C5 H5 108.550 3.000
SLB N5 C5 C4 110.000 3.000
SLB N5 C5 C6 110.000 3.000
SLB H5 C5 C4 108.340 3.000
SLB H5 C5 C6 108.340 3.000
SLB C4 C5 C6 111.000 3.000
SLB C5 C4 H4 108.340 3.000
SLB C5 C4 O4 109.470 3.000
SLB C5 C4 C3 111.000 3.000
SLB H4 C4 O4 109.470 3.000
SLB H4 C4 C3 108.340 3.000
SLB O4 C4 C3 109.470 3.000
SLB C4 O4 HO4 109.470 3.000
SLB C4 C3 H32 109.470 3.000
SLB C4 C3 H31 109.470 3.000
SLB C4 C3 C2 111.000 3.000
SLB H32 C3 H31 107.900 3.000
SLB H32 C3 C2 109.470 3.000
SLB H31 C3 C2 109.470 3.000
SLB C5 C6 H6 108.340 3.000
SLB C5 C6 O6 109.470 3.000
SLB C5 C6 C7 111.000 3.000
SLB H6 C6 O6 109.470 3.000
SLB H6 C6 C7 108.340 3.000
SLB O6 C6 C7 109.470 3.000
SLB C6 O6 C2 111.800 3.000
SLB O6 C2 O2 109.470 3.000
SLB O6 C2 C1 109.470 3.000
SLB O6 C2 C3 109.470 3.000
SLB O2 C2 C1 109.470 3.000
SLB O2 C2 C3 109.470 3.000
SLB C1 C2 C3 109.470 3.000
SLB C2 O2 HO2 109.470 3.000
SLB C2 C1 O1B 118.500 3.000
SLB C2 C1 O1A 118.500 3.000
SLB O1B C1 O1A 123.000 3.000
SLB C6 C7 H7 108.340 3.000
SLB C6 C7 O7 109.470 3.000
SLB C6 C7 C8 111.000 3.000
SLB H7 C7 O7 109.470 3.000
SLB H7 C7 C8 108.340 3.000
SLB O7 C7 C8 109.470 3.000
SLB C7 O7 HO7 109.470 3.000
SLB C7 C8 H8 108.340 3.000
SLB C7 C8 O8 109.470 3.000
SLB C7 C8 C9 111.000 3.000
SLB H8 C8 O8 109.470 3.000
SLB H8 C8 C9 108.340 3.000
SLB O8 C8 C9 109.470 3.000
SLB C8 O8 HO8 109.470 3.000
SLB C8 C9 H91 109.470 3.000
SLB C8 C9 H92 109.470 3.000
SLB C8 C9 O9 109.470 3.000
SLB H91 C9 H92 107.900 3.000
SLB H91 C9 O9 109.470 3.000
SLB H92 C9 O9 109.470 3.000
SLB 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
SLB var_1 O10 C10 C11 H111 0.041 20.000 1
SLB CONST_1 O10 C10 N5 C5 0.000 0.000 0
SLB var_2 C10 N5 C5 C6 150.216 20.000 3
SLB var_3 N5 C5 C4 C3 180.000 20.000 3
SLB var_4 C5 C4 O4 HO4 179.938 20.000 1
SLB var_5 C5 C4 C3 C2 60.000 20.000 3
SLB var_6 N5 C5 C6 C7 -60.000 20.000 3
SLB var_7 C5 C6 O6 C2 -60.000 20.000 1
SLB var_8 C6 O6 C2 C1 180.000 20.000 1
SLB var_9 O6 C2 C3 C4 -60.000 20.000 1
SLB var_10 O6 C2 O2 HO2 -59.611 20.000 1
SLB var_11 O6 C2 C1 O1A -0.444 20.000 1
SLB var_12 C5 C6 C7 C8 179.628 20.000 3
SLB var_13 C6 C7 O7 HO7 -59.908 20.000 1
SLB var_14 C6 C7 C8 C9 -179.965 20.000 3
SLB var_15 C7 C8 O8 HO8 -60.022 20.000 1
SLB var_16 C7 C8 C9 O9 179.988 20.000 3
SLB var_17 C8 C9 O9 HO9 179.927 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
SLB chir_01 C2 C1 C3 O2 negativ
SLB chir_02 C4 C3 C5 O4 negativ
SLB chir_03 C5 C4 C6 N5 positiv
SLB chir_04 C6 C5 C7 O6 positiv
SLB chir_05 C7 C6 C8 O7 negativ
SLB chir_06 C8 C7 C9 O8 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
SLB plan-1 C1 0.020
SLB plan-1 C2 0.020
SLB plan-1 O1A 0.020
SLB plan-1 O1B 0.020
SLB plan-2 C10 0.020
SLB plan-2 C11 0.020
SLB plan-2 N5 0.020
SLB plan-2 O10 0.020
SLB plan-2 HN5 0.020
SLB plan-3 N5 0.020
SLB plan-3 C5 0.020
SLB plan-3 C10 0.020
SLB plan-3 HN5 0.020
# ------------------------------------------------------
|
