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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
SLU SLU '. ' non-polymer 58 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SLU
#
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
SLU O19 O OS 0.000 0.000 0.000 0.000
SLU S17 S ST 0.000 -1.084 -0.463 0.794
SLU O18 O OS 0.000 -1.117 -1.694 1.504
SLU O20 O O2 0.000 -1.327 0.621 1.834
SLU C21 C CH2 0.000 -2.290 0.102 2.754
SLU H211 H H 0.000 -1.896 -0.803 3.221
SLU H212 H H 0.000 -3.211 -0.138 2.219
SLU C22 C CH1 0.000 -2.581 1.148 3.832
SLU H22 H H 0.000 -1.651 1.454 4.329
SLU O26 O O2 0.000 -3.242 2.295 3.254
SLU C25 C CH1 0.000 -3.894 2.955 4.361
SLU H25 H H 0.000 -3.166 3.541 4.939
SLU N35 N NR5 0.000 -4.972 3.820 3.875
SLU C36 C CR15 0.000 -5.621 3.707 2.681
SLU H36 H H 0.000 -5.416 2.952 1.932
SLU N37 N NRD5 0.000 -6.523 4.639 2.574
SLU C33 C CR56 0.000 -6.516 5.403 3.693
SLU C34 C CR6 0.000 -7.240 6.526 4.128
SLU N38 N NH2 0.000 -8.231 7.078 3.336
SLU H382 H H 0.000 -8.445 6.682 2.426
SLU H381 H H 0.000 -8.756 7.887 3.655
SLU N29 N NRD6 0.000 -6.954 7.041 5.319
SLU C30 C CR16 0.000 -6.011 6.520 6.082
SLU H30 H H 0.000 -5.812 6.972 7.046
SLU N31 N NRD6 0.000 -5.302 5.473 5.714
SLU C32 C CR56 0.000 -5.517 4.890 4.539
SLU C24 C CH1 0.000 -4.469 1.810 5.224
SLU H24 H H 0.000 -5.517 1.617 4.957
SLU O28 O OH1 0.000 -4.356 2.119 6.615
SLU H28 H H 0.000 -4.665 1.367 7.138
SLU C23 C CH1 0.000 -3.586 0.593 4.865
SLU H23 H H 0.000 -4.195 -0.206 4.420
SLU O27 O OH1 0.000 -2.899 0.113 6.024
SLU H27 H H 0.000 -3.541 -0.230 6.660
SLU N40 N NH1 0.000 -2.399 -0.488 -0.212
SLU H40 H H 0.000 -2.996 -1.301 -0.242
SLU C16 C C 0.000 -2.672 0.577 -0.991
SLU O39 O O 0.000 -1.951 1.556 -0.956
SLU C14 C CR5 0.000 -3.842 0.556 -1.887
SLU C13 C CR15 0.000 -4.133 1.643 -2.692
SLU H13 H H 0.000 -3.607 2.585 -2.787
SLU S12 S S2 0.000 -5.564 1.095 -3.509
SLU C11 C CR5 0.000 -5.679 -0.513 -2.741
SLU N15 N NRD5 0.000 -4.630 -0.505 -1.939
SLU C8 C CR5 0.000 -6.680 -1.573 -2.952
SLU N7 N NRD5 0.000 -6.758 -2.759 -2.387
SLU C3 C CR56 0.000 -7.735 -3.634 -2.670
SLU C4 C CR56 0.000 -8.682 -3.206 -3.633
SLU S9 S S2 0.000 -8.094 -1.581 -4.045
SLU C2 C CR16 0.000 -7.932 -4.928 -2.132
SLU H2 H H 0.000 -7.240 -5.309 -1.391
SLU C1 C CR16 0.000 -8.977 -5.699 -2.532
SLU H1 H H 0.000 -9.100 -6.686 -2.102
SLU C6 C CR6 0.000 -9.893 -5.252 -3.481
SLU O10 O OH1 0.000 -10.930 -6.045 -3.862
SLU H10 H H 0.000 -10.660 -6.587 -4.616
SLU C5 C CR16 0.000 -9.737 -3.989 -4.033
SLU H5 H H 0.000 -10.439 -3.624 -4.771
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
SLU O19 n/a S17 START
SLU S17 O19 N40 .
SLU O18 S17 . .
SLU O20 S17 C21 .
SLU C21 O20 C22 .
SLU H211 C21 . .
SLU H212 C21 . .
SLU C22 C21 O26 .
SLU H22 C22 . .
SLU O26 C22 C25 .
SLU C25 O26 C24 .
SLU H25 C25 . .
SLU N35 C25 C36 .
SLU C36 N35 N37 .
SLU H36 C36 . .
SLU N37 C36 C33 .
SLU C33 N37 C32 .
SLU C34 C33 N29 .
SLU N38 C34 H381 .
SLU H382 N38 . .
SLU H381 N38 . .
SLU N29 C34 C30 .
SLU C30 N29 N31 .
SLU H30 C30 . .
SLU N31 C30 . .
SLU C32 C33 . .
SLU C24 C25 C23 .
SLU H24 C24 . .
SLU O28 C24 H28 .
SLU H28 O28 . .
SLU C23 C24 O27 .
SLU H23 C23 . .
SLU O27 C23 H27 .
SLU H27 O27 . .
SLU N40 S17 C16 .
SLU H40 N40 . .
SLU C16 N40 C14 .
SLU O39 C16 . .
SLU C14 C16 C13 .
SLU C13 C14 S12 .
SLU H13 C13 . .
SLU S12 C13 C11 .
SLU C11 S12 C8 .
SLU N15 C11 . .
SLU C8 C11 N7 .
SLU N7 C8 C3 .
SLU C3 N7 C2 .
SLU C4 C3 S9 .
SLU S9 C4 . .
SLU C2 C3 C1 .
SLU H2 C2 . .
SLU C1 C2 C6 .
SLU H1 C1 . .
SLU C6 C1 C5 .
SLU O10 C6 H10 .
SLU H10 O10 . .
SLU C5 C6 H5 .
SLU H5 C5 . END
SLU C14 N15 . ADD
SLU C8 S9 . ADD
SLU C4 C5 . ADD
SLU C22 C23 . ADD
SLU N35 C32 . ADD
SLU C32 N31 . 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
SLU O39 C16 double 1.220 0.020
SLU C14 C16 single 1.490 0.020
SLU C16 N40 single 1.330 0.020
SLU C14 N15 single 1.350 0.020
SLU C13 C14 double 1.387 0.020
SLU N15 C11 double 1.350 0.020
SLU S12 C13 single 1.745 0.020
SLU H13 C13 single 1.083 0.020
SLU C11 S12 single 1.745 0.020
SLU C8 C11 single 1.490 0.020
SLU C8 S9 single 1.745 0.020
SLU N7 C8 double 1.350 0.020
SLU S9 C4 single 1.695 0.020
SLU C4 C5 single 1.390 0.020
SLU C4 C3 double 1.490 0.020
SLU C5 C6 double 1.390 0.020
SLU H5 C5 single 1.083 0.020
SLU O10 C6 single 1.362 0.020
SLU C6 C1 single 1.390 0.020
SLU H10 O10 single 0.967 0.020
SLU C3 N7 single 1.350 0.020
SLU C2 C3 single 1.390 0.020
SLU C1 C2 double 1.390 0.020
SLU H2 C2 single 1.083 0.020
SLU H1 C1 single 1.083 0.020
SLU N40 S17 single 1.600 0.020
SLU H40 N40 single 1.010 0.020
SLU O18 S17 double 1.436 0.020
SLU S17 O19 double 1.436 0.020
SLU O20 S17 single 1.535 0.020
SLU C21 O20 single 1.426 0.020
SLU C22 C21 single 1.524 0.020
SLU H211 C21 single 1.092 0.020
SLU H212 C21 single 1.092 0.020
SLU C22 C23 single 1.524 0.020
SLU O26 C22 single 1.426 0.020
SLU H22 C22 single 1.099 0.020
SLU O27 C23 single 1.432 0.020
SLU C23 C24 single 1.524 0.020
SLU H23 C23 single 1.099 0.020
SLU H27 O27 single 0.967 0.020
SLU O28 C24 single 1.432 0.020
SLU C24 C25 single 1.524 0.020
SLU H24 C24 single 1.099 0.020
SLU H28 O28 single 0.967 0.020
SLU C25 O26 single 1.426 0.020
SLU N35 C25 single 1.485 0.020
SLU H25 C25 single 1.099 0.020
SLU N35 C32 single 1.337 0.020
SLU C36 N35 single 1.337 0.020
SLU C32 N31 single 1.355 0.020
SLU C32 C33 double 1.490 0.020
SLU N31 C30 double 1.337 0.020
SLU C30 N29 single 1.337 0.020
SLU H30 C30 single 1.083 0.020
SLU N29 C34 double 1.350 0.020
SLU C34 C33 single 1.490 0.020
SLU C33 N37 single 1.350 0.020
SLU N38 C34 single 1.355 0.020
SLU H381 N38 single 1.010 0.020
SLU H382 N38 single 1.010 0.020
SLU N37 C36 double 1.350 0.020
SLU H36 C36 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
SLU O19 S17 O18 109.500 3.000
SLU O19 S17 O20 109.500 3.000
SLU O19 S17 N40 109.500 3.000
SLU O18 S17 O20 109.500 3.000
SLU O18 S17 N40 109.500 3.000
SLU O20 S17 N40 109.500 3.000
SLU S17 O20 C21 120.000 3.000
SLU O20 C21 H211 109.470 3.000
SLU O20 C21 H212 109.470 3.000
SLU O20 C21 C22 109.470 3.000
SLU H211 C21 H212 107.900 3.000
SLU H211 C21 C22 109.470 3.000
SLU H212 C21 C22 109.470 3.000
SLU C21 C22 H22 108.340 3.000
SLU C21 C22 O26 109.470 3.000
SLU C21 C22 C23 111.000 3.000
SLU H22 C22 O26 109.470 3.000
SLU H22 C22 C23 108.340 3.000
SLU O26 C22 C23 109.470 3.000
SLU C22 O26 C25 111.800 3.000
SLU O26 C25 H25 109.470 3.000
SLU O26 C25 N35 109.470 3.000
SLU O26 C25 C24 109.470 3.000
SLU H25 C25 N35 109.470 3.000
SLU H25 C25 C24 108.340 3.000
SLU N35 C25 C24 109.470 3.000
SLU C25 N35 C36 126.000 3.000
SLU C25 N35 C32 126.000 3.000
SLU C36 N35 C32 108.000 3.000
SLU N35 C36 H36 126.000 3.000
SLU N35 C36 N37 108.000 3.000
SLU H36 C36 N37 126.000 3.000
SLU C36 N37 C33 108.000 3.000
SLU N37 C33 C34 132.000 3.000
SLU N37 C33 C32 108.000 3.000
SLU C34 C33 C32 120.000 3.000
SLU C33 C34 N38 120.000 3.000
SLU C33 C34 N29 120.000 3.000
SLU N38 C34 N29 120.000 3.000
SLU C34 N38 H382 120.000 3.000
SLU C34 N38 H381 120.000 3.000
SLU H382 N38 H381 120.000 3.000
SLU C34 N29 C30 120.000 3.000
SLU N29 C30 H30 120.000 3.000
SLU N29 C30 N31 120.000 3.000
SLU H30 C30 N31 120.000 3.000
SLU C30 N31 C32 120.000 3.000
SLU C33 C32 N35 108.000 3.000
SLU C33 C32 N31 120.000 3.000
SLU N35 C32 N31 132.000 3.000
SLU C25 C24 H24 108.340 3.000
SLU C25 C24 O28 109.470 3.000
SLU C25 C24 C23 111.000 3.000
SLU H24 C24 O28 109.470 3.000
SLU H24 C24 C23 108.340 3.000
SLU O28 C24 C23 109.470 3.000
SLU C24 O28 H28 109.470 3.000
SLU C24 C23 H23 108.340 3.000
SLU C24 C23 O27 109.470 3.000
SLU C24 C23 C22 111.000 3.000
SLU H23 C23 O27 109.470 3.000
SLU H23 C23 C22 108.340 3.000
SLU O27 C23 C22 109.470 3.000
SLU C23 O27 H27 109.470 3.000
SLU S17 N40 H40 120.000 3.000
SLU S17 N40 C16 120.000 3.000
SLU H40 N40 C16 120.000 3.000
SLU N40 C16 O39 123.000 3.000
SLU N40 C16 C14 120.000 3.000
SLU O39 C16 C14 120.500 3.000
SLU C16 C14 C13 126.000 3.000
SLU C16 C14 N15 126.000 3.000
SLU C13 C14 N15 108.000 3.000
SLU C14 C13 H13 126.000 3.000
SLU C14 C13 S12 108.000 3.000
SLU H13 C13 S12 108.000 3.000
SLU C13 S12 C11 97.721 3.000
SLU S12 C11 N15 108.000 3.000
SLU S12 C11 C8 108.000 3.000
SLU N15 C11 C8 108.000 3.000
SLU C11 N15 C14 108.000 3.000
SLU C11 C8 N7 108.000 3.000
SLU C11 C8 S9 108.000 3.000
SLU N7 C8 S9 108.000 3.000
SLU C8 N7 C3 108.000 3.000
SLU N7 C3 C4 108.000 3.000
SLU N7 C3 C2 132.000 3.000
SLU C4 C3 C2 120.000 3.000
SLU C3 C4 S9 120.000 3.000
SLU C3 C4 C5 120.000 3.000
SLU S9 C4 C5 120.000 3.000
SLU C4 S9 C8 97.133 3.000
SLU C3 C2 H2 120.000 3.000
SLU C3 C2 C1 120.000 3.000
SLU H2 C2 C1 120.000 3.000
SLU C2 C1 H1 120.000 3.000
SLU C2 C1 C6 120.000 3.000
SLU H1 C1 C6 120.000 3.000
SLU C1 C6 O10 120.000 3.000
SLU C1 C6 C5 120.000 3.000
SLU O10 C6 C5 120.000 3.000
SLU C6 O10 H10 109.470 3.000
SLU C6 C5 H5 120.000 3.000
SLU C6 C5 C4 120.000 3.000
SLU H5 C5 C4 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
SLU var_1 O19 S17 O20 C21 -172.407 20.000 1
SLU var_2 S17 O20 C21 C22 -179.972 20.000 1
SLU var_3 O20 C21 C22 O26 66.427 20.000 3
SLU var_4 C21 C22 C23 C24 -150.000 20.000 3
SLU var_5 C21 C22 O26 C25 150.000 20.000 1
SLU var_6 C22 O26 C25 C24 -30.000 20.000 1
SLU var_7 O26 C25 N35 C36 22.151 20.000 1
SLU CONST_1 C25 N35 C32 C33 180.000 0.000 0
SLU CONST_2 C25 N35 C36 N37 180.000 0.000 0
SLU CONST_3 N35 C36 N37 C33 0.000 0.000 0
SLU CONST_4 C36 N37 C33 C32 0.000 0.000 0
SLU CONST_5 N37 C33 C34 N29 180.000 0.000 0
SLU CONST_6 C33 C34 N38 H381 179.714 0.000 0
SLU CONST_7 C33 C34 N29 C30 0.000 0.000 0
SLU CONST_8 C34 N29 C30 N31 0.000 0.000 0
SLU CONST_9 N29 C30 N31 C32 0.000 0.000 0
SLU CONST_10 N37 C33 C32 N35 0.000 0.000 0
SLU CONST_11 C33 C32 N31 C30 0.000 0.000 0
SLU var_8 O26 C25 C24 C23 30.000 20.000 3
SLU var_9 C25 C24 O28 H28 -176.181 20.000 1
SLU var_10 C25 C24 C23 O27 120.000 20.000 3
SLU var_11 C24 C23 O27 H27 65.241 20.000 1
SLU var_12 O19 S17 N40 C16 -47.620 20.000 1
SLU CONST_12 S17 N40 C16 C14 180.000 0.000 0
SLU var_13 N40 C16 C14 C13 -179.978 20.000 1
SLU CONST_13 C16 C14 N15 C11 180.000 0.000 0
SLU CONST_14 C16 C14 C13 S12 180.000 0.000 0
SLU CONST_15 C14 C13 S12 C11 0.000 0.000 0
SLU CONST_16 C13 S12 C11 C8 180.000 0.000 0
SLU CONST_17 S12 C11 N15 C14 0.000 0.000 0
SLU CONST_18 S12 C11 C8 N7 180.000 0.000 0
SLU CONST_19 C11 C8 S9 C4 180.000 0.000 0
SLU CONST_20 C11 C8 N7 C3 180.000 0.000 0
SLU CONST_21 C8 N7 C3 C2 180.000 0.000 0
SLU CONST_22 N7 C3 C4 S9 0.000 0.000 0
SLU CONST_23 C3 C4 C5 C6 0.000 0.000 0
SLU CONST_24 C3 C4 S9 C8 0.000 0.000 0
SLU CONST_25 N7 C3 C2 C1 180.000 0.000 0
SLU CONST_26 C3 C2 C1 C6 0.000 0.000 0
SLU CONST_27 C2 C1 C6 C5 0.000 0.000 0
SLU var_14 C1 C6 O10 H10 -89.966 20.000 1
SLU CONST_28 C1 C6 C5 C4 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
SLU chir_01 S17 N40 O18 O19 negativ
SLU chir_02 C22 C21 C23 O26 positiv
SLU chir_03 C23 C22 O27 C24 negativ
SLU chir_04 C24 C23 O28 C25 negativ
SLU chir_05 C25 C24 O26 N35 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
SLU plan-1 C16 0.020
SLU plan-1 O39 0.020
SLU plan-1 C14 0.020
SLU plan-1 N40 0.020
SLU plan-1 H40 0.020
SLU plan-2 C14 0.020
SLU plan-2 C16 0.020
SLU plan-2 N15 0.020
SLU plan-2 C13 0.020
SLU plan-2 S12 0.020
SLU plan-2 C11 0.020
SLU plan-2 H13 0.020
SLU plan-2 C8 0.020
SLU plan-3 C8 0.020
SLU plan-3 C11 0.020
SLU plan-3 S9 0.020
SLU plan-3 N7 0.020
SLU plan-3 C3 0.020
SLU plan-3 C4 0.020
SLU plan-3 C5 0.020
SLU plan-3 C6 0.020
SLU plan-3 C2 0.020
SLU plan-3 C1 0.020
SLU plan-3 H5 0.020
SLU plan-3 O10 0.020
SLU plan-3 H2 0.020
SLU plan-3 H1 0.020
SLU plan-4 N40 0.020
SLU plan-4 C16 0.020
SLU plan-4 S17 0.020
SLU plan-4 H40 0.020
SLU plan-5 N35 0.020
SLU plan-5 C25 0.020
SLU plan-5 C32 0.020
SLU plan-5 C36 0.020
SLU plan-5 N37 0.020
SLU plan-5 N31 0.020
SLU plan-5 C33 0.020
SLU plan-5 C30 0.020
SLU plan-5 N29 0.020
SLU plan-5 C34 0.020
SLU plan-5 H30 0.020
SLU plan-5 N38 0.020
SLU plan-5 H36 0.020
SLU plan-5 H382 0.020
SLU plan-5 H381 0.020
SLU plan-6 N38 0.020
SLU plan-6 C34 0.020
SLU plan-6 H381 0.020
SLU plan-6 H382 0.020
# ------------------------------------------------------
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