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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
GUB GUB '9-alpha-L-lyxofuranosyl-N-(2-phenyle' non-polymer 48 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GUB
#
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
GUB O22 O OH1 0.000 0.000 0.000 0.000
GUB HO22 H H 0.000 0.615 -0.044 -0.745
GUB C21 C CH1 0.000 -1.077 0.881 -0.325
GUB H21 H H 0.000 -1.629 0.508 -1.199
GUB C19 C CH1 0.000 -0.548 2.311 -0.588
GUB H19 H H 0.000 -0.505 2.521 -1.666
GUB O20 O OH1 0.000 0.732 2.502 0.020
GUB HO20 H H 0.000 1.000 3.425 -0.078
GUB C14 C CH1 0.000 -2.022 1.043 0.881
GUB H14 H H 0.000 -1.685 0.404 1.710
GUB O15 O O2 0.000 -1.977 2.423 1.276
GUB C16 C CH1 0.000 -1.624 3.187 0.103
GUB H16 H H 0.000 -2.497 3.317 -0.552
GUB C17 C CH2 0.000 -1.041 4.545 0.500
GUB H17 H H 0.000 -0.602 5.023 -0.379
GUB H17A H H 0.000 -0.268 4.401 1.258
GUB O18 O OH1 0.000 -2.077 5.374 1.027
GUB HO18 H H 0.000 -1.707 6.231 1.277
GUB N13 N NR5 0.000 -3.389 0.680 0.496
GUB C9 C CR56 0.000 -3.925 -0.582 0.498
GUB C10 C CR56 0.000 -5.251 -0.442 0.054
GUB N11 N NRD5 0.000 -5.452 0.875 -0.192
GUB C12 C CR15 0.000 -4.360 1.536 0.067
GUB H12 H H 0.000 -4.241 2.607 -0.043
GUB N8 N NRD6 0.000 -3.474 -1.793 0.809
GUB C7 C CR16 0.000 -4.255 -2.848 0.705
GUB H7 H H 0.000 -3.855 -3.820 0.965
GUB N6 N NRD6 0.000 -5.508 -2.765 0.294
GUB C5 C CR6 0.000 -6.046 -1.596 -0.040
GUB N4 N NH1 0.000 -7.361 -1.518 -0.465
GUB HN4 H H 0.000 -7.760 -0.624 -0.712
GUB C3 C CH2 0.000 -8.174 -2.733 -0.556
GUB H3 H H 0.000 -8.241 -3.201 0.428
GUB H3A H H 0.000 -7.709 -3.429 -1.258
GUB C2 C CH2 0.000 -9.577 -2.372 -1.047
GUB H2 H H 0.000 -9.509 -1.903 -2.031
GUB H2A H H 0.000 -10.040 -1.675 -0.345
GUB C1 C CR6 0.000 -10.414 -3.622 -1.142
GUB C27 C CR16 0.000 -10.445 -4.346 -2.320
GUB H27 H H 0.000 -9.870 -4.012 -3.176
GUB C26 C CR16 0.000 -11.208 -5.494 -2.406
GUB H26 H H 0.000 -11.227 -6.065 -3.326
GUB C25 C CR16 0.000 -11.949 -5.915 -1.316
GUB H25 H H 0.000 -12.551 -6.813 -1.384
GUB C24 C CR16 0.000 -11.921 -5.189 -0.140
GUB H24 H H 0.000 -12.500 -5.519 0.713
GUB C23 C CR16 0.000 -11.154 -4.042 -0.053
GUB H23 H H 0.000 -11.133 -3.473 0.868
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
GUB O22 n/a C21 START
GUB HO22 O22 . .
GUB C21 O22 C14 .
GUB H21 C21 . .
GUB C19 C21 O20 .
GUB H19 C19 . .
GUB O20 C19 HO20 .
GUB HO20 O20 . .
GUB C14 C21 N13 .
GUB H14 C14 . .
GUB O15 C14 C16 .
GUB C16 O15 C17 .
GUB H16 C16 . .
GUB C17 C16 O18 .
GUB H17 C17 . .
GUB H17A C17 . .
GUB O18 C17 HO18 .
GUB HO18 O18 . .
GUB N13 C14 C9 .
GUB C9 N13 N8 .
GUB C10 C9 N11 .
GUB N11 C10 C12 .
GUB C12 N11 H12 .
GUB H12 C12 . .
GUB N8 C9 C7 .
GUB C7 N8 N6 .
GUB H7 C7 . .
GUB N6 C7 C5 .
GUB C5 N6 N4 .
GUB N4 C5 C3 .
GUB HN4 N4 . .
GUB C3 N4 C2 .
GUB H3 C3 . .
GUB H3A C3 . .
GUB C2 C3 C1 .
GUB H2 C2 . .
GUB H2A C2 . .
GUB C1 C2 C27 .
GUB C27 C1 C26 .
GUB H27 C27 . .
GUB C26 C27 C25 .
GUB H26 C26 . .
GUB C25 C26 C24 .
GUB H25 C25 . .
GUB C24 C25 C23 .
GUB H24 C24 . .
GUB C23 C24 H23 .
GUB H23 C23 . END
GUB C5 C10 . ADD
GUB C16 C19 . ADD
GUB N13 C12 . ADD
GUB C1 C23 . 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
GUB C2 C3 single 1.524 0.020
GUB C1 C2 single 1.511 0.020
GUB C3 N4 single 1.450 0.020
GUB C5 C10 double 1.490 0.020
GUB C5 N6 single 1.350 0.020
GUB N4 C5 single 1.350 0.020
GUB O18 C17 single 1.432 0.020
GUB C17 C16 single 1.524 0.020
GUB C16 C19 single 1.524 0.020
GUB C16 O15 single 1.426 0.020
GUB O20 C19 single 1.432 0.020
GUB C19 C21 single 1.524 0.020
GUB O15 C14 single 1.426 0.020
GUB C14 C21 single 1.524 0.020
GUB N13 C14 single 1.485 0.020
GUB C21 O22 single 1.432 0.020
GUB N13 C12 single 1.337 0.020
GUB C9 N13 single 1.337 0.020
GUB C12 N11 double 1.350 0.020
GUB N11 C10 single 1.350 0.020
GUB C10 C9 single 1.490 0.020
GUB N8 C9 double 1.355 0.020
GUB N6 C7 double 1.337 0.020
GUB C7 N8 single 1.337 0.020
GUB C1 C23 double 1.390 0.020
GUB C27 C1 single 1.390 0.020
GUB C23 C24 single 1.390 0.020
GUB C24 C25 double 1.390 0.020
GUB C25 C26 single 1.390 0.020
GUB C26 C27 double 1.390 0.020
GUB H2 C2 single 1.092 0.020
GUB H2A C2 single 1.092 0.020
GUB H3 C3 single 1.092 0.020
GUB H3A C3 single 1.092 0.020
GUB HO18 O18 single 0.967 0.020
GUB H17 C17 single 1.092 0.020
GUB H17A C17 single 1.092 0.020
GUB H16 C16 single 1.099 0.020
GUB H19 C19 single 1.099 0.020
GUB HO20 O20 single 0.967 0.020
GUB H14 C14 single 1.099 0.020
GUB H21 C21 single 1.099 0.020
GUB HO22 O22 single 0.967 0.020
GUB H12 C12 single 1.083 0.020
GUB H7 C7 single 1.083 0.020
GUB HN4 N4 single 1.010 0.020
GUB H23 C23 single 1.083 0.020
GUB H24 C24 single 1.083 0.020
GUB H25 C25 single 1.083 0.020
GUB H26 C26 single 1.083 0.020
GUB H27 C27 single 1.083 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
GUB HO22 O22 C21 109.470 3.000
GUB O22 C21 H21 109.470 3.000
GUB O22 C21 C19 109.470 3.000
GUB O22 C21 C14 109.470 3.000
GUB H21 C21 C19 108.340 3.000
GUB H21 C21 C14 108.340 3.000
GUB C19 C21 C14 111.000 3.000
GUB C21 C19 H19 108.340 3.000
GUB C21 C19 O20 109.470 3.000
GUB C21 C19 C16 111.000 3.000
GUB H19 C19 O20 109.470 3.000
GUB H19 C19 C16 108.340 3.000
GUB O20 C19 C16 109.470 3.000
GUB C19 O20 HO20 109.470 3.000
GUB C21 C14 H14 108.340 3.000
GUB C21 C14 O15 109.470 3.000
GUB C21 C14 N13 109.470 3.000
GUB H14 C14 O15 109.470 3.000
GUB H14 C14 N13 109.470 3.000
GUB O15 C14 N13 109.470 3.000
GUB C14 O15 C16 111.800 3.000
GUB O15 C16 H16 109.470 3.000
GUB O15 C16 C17 109.470 3.000
GUB O15 C16 C19 109.470 3.000
GUB H16 C16 C17 108.340 3.000
GUB H16 C16 C19 108.340 3.000
GUB C17 C16 C19 111.000 3.000
GUB C16 C17 H17 109.470 3.000
GUB C16 C17 H17A 109.470 3.000
GUB C16 C17 O18 109.470 3.000
GUB H17 C17 H17A 107.900 3.000
GUB H17 C17 O18 109.470 3.000
GUB H17A C17 O18 109.470 3.000
GUB C17 O18 HO18 109.470 3.000
GUB C14 N13 C9 126.000 3.000
GUB C14 N13 C12 126.000 3.000
GUB C9 N13 C12 108.000 3.000
GUB N13 C9 C10 108.000 3.000
GUB N13 C9 N8 132.000 3.000
GUB C10 C9 N8 120.000 3.000
GUB C9 C10 N11 108.000 3.000
GUB C9 C10 C5 120.000 3.000
GUB N11 C10 C5 132.000 3.000
GUB C10 N11 C12 108.000 3.000
GUB N11 C12 H12 126.000 3.000
GUB N11 C12 N13 108.000 3.000
GUB H12 C12 N13 126.000 3.000
GUB C9 N8 C7 120.000 3.000
GUB N8 C7 H7 120.000 3.000
GUB N8 C7 N6 120.000 3.000
GUB H7 C7 N6 120.000 3.000
GUB C7 N6 C5 120.000 3.000
GUB N6 C5 N4 120.000 3.000
GUB N6 C5 C10 120.000 3.000
GUB N4 C5 C10 120.000 3.000
GUB C5 N4 HN4 120.000 3.000
GUB C5 N4 C3 120.000 3.000
GUB HN4 N4 C3 118.500 3.000
GUB N4 C3 H3 109.470 3.000
GUB N4 C3 H3A 109.470 3.000
GUB N4 C3 C2 112.000 3.000
GUB H3 C3 H3A 107.900 3.000
GUB H3 C3 C2 109.470 3.000
GUB H3A C3 C2 109.470 3.000
GUB C3 C2 H2 109.470 3.000
GUB C3 C2 H2A 109.470 3.000
GUB C3 C2 C1 109.470 3.000
GUB H2 C2 H2A 107.900 3.000
GUB H2 C2 C1 109.470 3.000
GUB H2A C2 C1 109.470 3.000
GUB C2 C1 C27 120.000 3.000
GUB C2 C1 C23 120.000 3.000
GUB C27 C1 C23 120.000 3.000
GUB C1 C27 H27 120.000 3.000
GUB C1 C27 C26 120.000 3.000
GUB H27 C27 C26 120.000 3.000
GUB C27 C26 H26 120.000 3.000
GUB C27 C26 C25 120.000 3.000
GUB H26 C26 C25 120.000 3.000
GUB C26 C25 H25 120.000 3.000
GUB C26 C25 C24 120.000 3.000
GUB H25 C25 C24 120.000 3.000
GUB C25 C24 H24 120.000 3.000
GUB C25 C24 C23 120.000 3.000
GUB H24 C24 C23 120.000 3.000
GUB C24 C23 H23 120.000 3.000
GUB C24 C23 C1 120.000 3.000
GUB H23 C23 C1 120.000 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
GUB var_1 HO22 O22 C21 C14 -176.196 20.000 1
GUB var_2 O22 C21 C19 O20 -30.000 20.000 3
GUB var_3 C21 C19 O20 HO20 -174.151 20.000 1
GUB var_4 O22 C21 C14 N13 -120.000 20.000 3
GUB var_5 C21 C14 O15 C16 30.000 20.000 1
GUB var_6 C14 O15 C16 C17 -150.000 20.000 1
GUB var_7 O15 C16 C19 C21 30.000 20.000 3
GUB var_8 O15 C16 C17 O18 -70.961 20.000 3
GUB var_9 C16 C17 O18 HO18 179.975 20.000 1
GUB var_10 C21 C14 N13 C9 85.701 20.000 1
GUB CONST_1 C14 N13 C12 N11 180.000 0.000 0
GUB CONST_2 C14 N13 C9 N8 0.000 0.000 0
GUB CONST_3 N13 C9 C10 N11 0.000 0.000 0
GUB CONST_4 C9 C10 N11 C12 0.000 0.000 0
GUB CONST_5 C10 N11 C12 N13 0.000 0.000 0
GUB CONST_6 N13 C9 N8 C7 180.000 0.000 0
GUB CONST_7 C9 N8 C7 N6 0.000 0.000 0
GUB CONST_8 N8 C7 N6 C5 0.000 0.000 0
GUB CONST_9 C7 N6 C5 N4 180.000 0.000 0
GUB CONST_10 N6 C5 C10 C9 0.000 0.000 0
GUB var_11 N6 C5 N4 C3 -0.287 20.000 1
GUB var_12 C5 N4 C3 C2 179.985 20.000 3
GUB var_13 N4 C3 C2 C1 179.985 20.000 3
GUB var_14 C3 C2 C1 C27 -90.280 20.000 2
GUB CONST_11 C2 C1 C23 C24 180.000 0.000 0
GUB CONST_12 C2 C1 C27 C26 180.000 0.000 0
GUB CONST_13 C1 C27 C26 C25 0.000 0.000 0
GUB CONST_14 C27 C26 C25 C24 0.000 0.000 0
GUB CONST_15 C26 C25 C24 C23 0.000 0.000 0
GUB CONST_16 C25 C24 C23 C1 0.000 0.000 0
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
GUB chir_01 C16 C17 C19 O15 negativ
GUB chir_02 C19 C16 O20 C21 negativ
GUB chir_03 C14 O15 C21 N13 positiv
GUB chir_04 C21 C19 C14 O22 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
GUB plan-1 C5 0.020
GUB plan-1 C10 0.020
GUB plan-1 N6 0.020
GUB plan-1 N4 0.020
GUB plan-1 C7 0.020
GUB plan-1 N8 0.020
GUB plan-1 N11 0.020
GUB plan-1 C9 0.020
GUB plan-1 N13 0.020
GUB plan-1 H7 0.020
GUB plan-1 C12 0.020
GUB plan-1 C14 0.020
GUB plan-1 H12 0.020
GUB plan-1 HN4 0.020
GUB plan-2 N4 0.020
GUB plan-2 C3 0.020
GUB plan-2 C5 0.020
GUB plan-2 HN4 0.020
GUB plan-3 C1 0.020
GUB plan-3 C2 0.020
GUB plan-3 C23 0.020
GUB plan-3 C27 0.020
GUB plan-3 C24 0.020
GUB plan-3 C25 0.020
GUB plan-3 C26 0.020
GUB plan-3 H23 0.020
GUB plan-3 H24 0.020
GUB plan-3 H25 0.020
GUB plan-3 H26 0.020
GUB plan-3 H27 0.020
# ------------------------------------------------------
|
